Entering Gaussian System, Link 0=/soft/g16.a03/g16//g16 Input=/home/mohamed/PDT/MD/easyPARM/examples/DOUBLE_METALLOPROTEIN/opt_complex2.com Output=/home/mohamed/PDT/MD/easyPARM/examples/DOUBLE_METALLOPROTEIN/opt_complex2.log Initial command: /soft/g16.a03/g16/l1.exe "/scr/mohamed/377961.qcexmaster_opt_complex2/Gau-15531.inp" -scrdir="/scr/mohamed/377961.qcexmaster_opt_complex2/" Entering Link 1 = /soft/g16.a03/g16/l1.exe PID= 15538. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 31-Mar-2025 ****************************************** %mem=30GB %nproc=18 Will use up to 18 processors via shared memory. %chk=complex.chk ---------------------------------------------------------------------- #p B3LYP/gen pseudo=read symmetry=none opt(loose) scf=(MaxCycle=60,xqc ) freq(noraman) int(ultrafinegrid) ---------------------------------------------------------------------- 1/7=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,15=3,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,7=60,8=3,13=1,38=5/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=-1,18=20,19=15,26=4/3(2); 2/9=110,15=3/2; 99//99; 2/9=110,15=3/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,7=60,8=3,13=1,38=5/2,8; 7/30=1/1,2,3,16; 1/7=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Mar 31 22:04:29 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l101.exe) ---------- ethyl anti ---------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 7 0 21.60292 6.44043 18.33096 1 0 22.38718 5.80845 18.20509 6 0 21.38288 6.88626 19.7054 1 0 20.29778 6.92503 19.84559 6 0 21.99764 5.88858 20.72625 1 0 23.09112 5.91553 20.63528 1 0 21.74207 6.25316 21.72427 6 0 21.52033 4.49607 20.4978 7 0 22.11356 3.6829 19.54219 6 0 21.39923 2.5804 19.57008 1 0 21.60572 1.71294 18.96268 7 0 20.35402 2.59526 20.49726 6 0 20.4463 3.82157 21.07231 1 0 19.76986 4.15282 21.84326 6 0 21.90099 8.30471 20.01599 8 0 21.84071 8.74862 21.15511 7 0 13.3788 3.8054 26.19491 1 0 13.71246 3.71179 27.14792 6 0 14.1628 3.12626 25.17329 1 0 14.74526 3.8571 24.60547 6 0 15.09817 2.08015 25.80658 1 0 14.52552 1.37146 26.41483 1 0 15.58867 1.50524 25.01623 16 0 16.37056 2.78168 26.92055 6 0 13.29921 2.4105 24.11989 8 0 13.71564 2.30717 22.96436 7 0 11.85788 3.17391 19.99046 1 0 12.36793 4.01584 20.22562 6 0 12.23841 2.4638 18.77864 1 0 11.47607 2.59684 18.00351 6 0 13.61265 2.9243 18.26692 1 0 14.38175 2.62859 18.98559 1 0 13.80666 2.41467 17.31873 16 0 13.72798 4.74964 18.0373 6 0 12.31964 0.93814 19.00293 8 0 11.94193 0.15241 18.13614 7 0 12.91637 0.54951 20.16414 1 0 13.04312 1.23393 20.90727 6 0 12.9357 -0.86301 20.54347 1 0 13.07543 -1.43451 19.6229 6 0 14.06696 -1.18827 21.54246 1 0 13.85881 -0.67546 22.48414 1 0 14.01831 -2.26625 21.73578 6 0 15.43132 -0.852 21.04804 7 0 16.1244 -1.69626 20.19297 6 0 17.27374 -1.10075 20.01701 1 0 18.08015 -1.50107 19.42147 7 0 17.41805 0.11097 20.7284 6 0 16.23435 0.25655 21.35958 1 0 15.9981 1.10006 21.98667 6 0 11.55349 -1.19238 21.16017 8 0 11.33903 -1.12446 22.36944 26 0 18.95119 1.27213 20.70699 6 0 20.72762 -0.96276 18.80161 6 0 20.22929 -0.06644 23.52813 6 0 17.21312 3.58013 22.56165 6 0 17.5967 2.58416 17.85009 7 0 20.22986 -0.18717 21.08054 6 0 20.87156 -1.00865 20.16763 6 0 21.71331 -1.98988 20.86386 6 0 21.57657 -1.72597 22.20252 6 0 20.64666 -0.61876 22.3036 6 0 22.26122 -2.39971 23.35452 6 0 22.57177 -3.01835 20.21431 6 0 23.91671 -2.42863 19.67006 6 0 25.11802 -3.16914 20.24851 8 0 26.23237 -3.0258 19.68696 8 0 25.01902 -3.86786 21.29266 7 0 18.75646 1.68645 22.66313 6 0 19.3677 0.99359 23.69289 6 0 18.99248 1.5517 24.98419 6 0 18.15941 2.60843 24.72152 6 0 18.01764 2.65911 23.26187 6 0 19.48244 1.0293 26.30149 6 0 17.53805 3.57902 25.69582 6 0 18.58265 4.35725 26.5153 7 0 17.64956 2.79456 20.28702 6 0 17.03497 3.62997 21.19491 6 0 16.1583 4.57858 20.51504 6 0 16.27199 4.30609 19.17717 6 0 17.21303 3.18244 19.0708 6 0 15.30615 5.58418 21.22886 6 0 15.58851 4.95846 18.0052 6 0 15.90266 6.45634 17.85484 7 0 19.12208 0.86485 18.70701 6 0 18.46201 1.53084 17.6821 6 0 18.85024 0.97505 16.38765 6 0 19.76335 -0.00839 16.64263 6 0 19.89823 -0.05584 18.10619 6 0 18.31919 1.45089 15.06979 6 0 20.49685 -0.88917 15.67242 6 0 19.99188 -2.36328 15.61021 6 0 20.94264 -3.39152 16.2439 8 0 21.93548 -2.99997 16.92874 8 0 20.6741 -4.60142 16.07675 1 0 17.23116 1.32383 15.00532 1 0 18.53305 2.51503 14.90581 1 0 18.76206 0.89422 14.24037 1 0 14.68504 5.10084 21.9938 1 0 15.91881 6.3431 21.73307 1 0 14.63595 6.09843 20.53933 1 0 19.51533 -0.0656 26.30872 1 0 20.49787 1.38557 26.52088 1 0 18.82824 1.34163 27.11772 1 0 22.7391 -1.66719 24.01698 1 0 21.56002 -2.98491 23.96414 1 0 23.04696 -3.0721 22.9996 1 0 19.01768 -2.47046 16.10232 1 0 19.83127 -2.66657 14.56976 1 0 15.57218 7.03164 18.72402 1 0 16.98317 6.59158 17.74136 1 0 15.40261 6.85962 16.9678 1 0 19.18423 3.69428 27.14307 1 0 19.26034 4.88659 25.83722 1 0 18.09502 5.09441 27.16108 1 0 23.93907 -2.46356 18.57798 1 0 24.03839 -1.37874 19.96538 1 0 20.42094 -0.44375 14.67582 1 0 21.56146 -0.91288 15.92626 1 0 22.81304 -3.79179 20.94629 1 0 22.06254 -3.50744 19.37617 1 0 17.17033 2.99918 16.9452 1 0 16.66638 4.3114 23.1428 1 0 20.64149 -0.51757 24.42345 1 0 21.27843 -1.68842 18.20374 1 0 15.91077 4.46751 17.08405 1 0 16.93883 4.31148 25.14967 6 0 20.52962 6.21931 17.49049 8 0 19.40494 6.64073 17.73334 6 0 20.86744 5.47369 16.20934 1 0 21.23056 6.17944 15.45266 1 0 21.63616 4.70974 16.3627 1 0 19.95807 5.00606 15.82694 7 0 22.41511 8.98975 18.96186 1 0 22.36738 8.60739 18.02965 1 0 22.69139 9.95127 19.10053 6 0 12.7699 5.00014 25.85778 8 0 12.70556 5.37086 24.69342 6 0 12.14751 5.7748 27.0048 1 0 11.05936 5.65003 26.96989 1 0 12.50003 5.45498 27.99014 1 0 12.35987 6.83811 26.8686 7 0 12.16389 1.84349 24.57249 1 0 11.63861 1.20279 23.98196 1 0 11.86086 1.99721 25.52328 6 0 10.63879 2.92709 20.57124 8 0 9.93445 1.99424 20.20026 6 0 10.22757 3.86759 21.68925 1 0 9.93878 3.27216 22.55997 1 0 11.00795 4.57038 21.99019 1 0 9.34174 4.42565 21.36704 7 0 10.61178 -1.52244 20.23972 1 0 10.78753 -1.26363 19.2716 1 0 9.64923 -1.49115 20.55422 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 154 NQM= 154 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 1 12 1 12 1 1 12 14 12 AtmWgt= 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 NucSpn= 2 1 0 1 0 1 1 0 2 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 0.4037610 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.4037610 0.0000000 AtZNuc= 7.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 7.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 14 12 1 12 16 14 1 12 1 AtmWgt= 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 NucSpn= 1 2 0 1 0 0 2 1 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 2.7928460 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 7.0000000 6.0000000 1.0000000 6.0000000 8.0000000 7.0000000 1.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 1 1 32 12 16 14 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 31.9720718 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 0 0 0 2 1 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 16.0000000 6.0000000 8.0000000 7.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 1 1 32 12 16 14 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 31.9720718 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 0 0 0 2 1 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 16.0000000 6.0000000 8.0000000 7.0000000 1.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 1 1 12 14 12 1 14 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 NucSpn= 0 1 1 0 2 0 1 2 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 0.4037610 0.0000000 2.7928460 0.4037610 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 6.0000000 7.0000000 6.0000000 1.0000000 7.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 16 56 12 12 12 12 14 12 12 AtmWgt= 12.0000000 15.9949146 55.9349393 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 2 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 AtZNuc= 6.0000000 8.0000000 26.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 6.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 12 12 12 12 12 16 16 14 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 2 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 7.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 12 12 12 12 12 14 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 2 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 6.0000000 6.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 12 12 12 12 14 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 2 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 12 12 16 16 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 111 112 113 114 115 116 117 118 119 120 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 121 122 123 124 125 126 127 128 129 130 IAtWgt= 1 1 1 1 1 1 1 12 16 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 NucSpn= 1 1 1 1 1 1 1 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 Atom 131 132 133 134 135 136 137 138 139 140 IAtWgt= 1 1 1 14 1 1 12 16 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 NucSpn= 1 1 1 2 1 1 0 0 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 7.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 Atom 141 142 143 144 145 146 147 148 149 150 IAtWgt= 1 1 14 1 1 12 16 12 1 1 AtmWgt= 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 2 1 1 0 0 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.4037610 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 7.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 Atom 151 152 153 154 IAtWgt= 1 14 1 1 AtmWgt= 1.0078250 14.0030740 1.0078250 1.0078250 NucSpn= 1 2 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 2.7928460 2.7928460 AtZNuc= 1.0000000 7.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Mar 31 22:04:29 2025, MaxMem= 4026531840 cpu: 2.2 elap: 0.2 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.015 estimate D2E/DX2 ! ! R2 R(1,3) 1.4616 estimate D2E/DX2 ! ! R3 R(1,128) 1.381 estimate D2E/DX2 ! ! R4 R(3,4) 1.0948 estimate D2E/DX2 ! ! R5 R(3,5) 1.5542 estimate D2E/DX2 ! ! R6 R(3,15) 1.5417 estimate D2E/DX2 ! ! R7 R(5,6) 1.0976 estimate D2E/DX2 ! ! R8 R(5,7) 1.0928 estimate D2E/DX2 ! ! R9 R(5,8) 1.4897 estimate D2E/DX2 ! ! R10 R(8,9) 1.3879 estimate D2E/DX2 ! ! R11 R(8,13) 1.3923 estimate D2E/DX2 ! ! R12 R(9,10) 1.314 estimate D2E/DX2 ! ! R13 R(10,11) 1.0789 estimate D2E/DX2 ! ! R14 R(10,12) 1.3973 estimate D2E/DX2 ! ! R15 R(12,13) 1.3576 estimate D2E/DX2 ! ! R16 R(12,53) 1.9397 estimate D2E/DX2 ! ! R17 R(13,14) 1.0778 estimate D2E/DX2 ! ! R18 R(15,16) 1.224 estimate D2E/DX2 ! ! R19 R(15,134) 1.3582 estimate D2E/DX2 ! ! R20 R(17,18) 1.0141 estimate D2E/DX2 ! ! R21 R(17,19) 1.4559 estimate D2E/DX2 ! ! R22 R(17,137) 1.3827 estimate D2E/DX2 ! ! R23 R(19,20) 1.0935 estimate D2E/DX2 ! ! R24 R(19,21) 1.5396 estimate D2E/DX2 ! ! R25 R(19,25) 1.5388 estimate D2E/DX2 ! ! R26 R(21,22) 1.0955 estimate D2E/DX2 ! ! R27 R(21,23) 1.0935 estimate D2E/DX2 ! ! R28 R(21,24) 1.8309 estimate D2E/DX2 ! ! R29 R(24,75) 1.8705 estimate D2E/DX2 ! ! R30 R(25,26) 1.2326 estimate D2E/DX2 ! ! R31 R(25,143) 1.3473 estimate D2E/DX2 ! ! R32 R(27,28) 1.0121 estimate D2E/DX2 ! ! R33 R(27,29) 1.4552 estimate D2E/DX2 ! ! R34 R(27,146) 1.3727 estimate D2E/DX2 ! ! R35 R(29,30) 1.0953 estimate D2E/DX2 ! ! R36 R(29,31) 1.537 estimate D2E/DX2 ! ! R37 R(29,35) 1.5442 estimate D2E/DX2 ! ! R38 R(31,32) 1.0934 estimate D2E/DX2 ! ! R39 R(31,33) 1.0938 estimate D2E/DX2 ! ! R40 R(31,34) 1.8433 estimate D2E/DX2 ! ! R41 R(34,83) 1.8725 estimate D2E/DX2 ! ! R42 R(35,36) 1.2294 estimate D2E/DX2 ! ! R43 R(35,37) 1.3622 estimate D2E/DX2 ! ! R44 R(37,38) 1.0182 estimate D2E/DX2 ! ! R45 R(37,39) 1.4627 estimate D2E/DX2 ! ! R46 R(39,40) 1.0925 estimate D2E/DX2 ! ! R47 R(39,41) 1.5439 estimate D2E/DX2 ! ! R48 R(39,51) 1.549 estimate D2E/DX2 ! ! R49 R(41,42) 1.0923 estimate D2E/DX2 ! ! R50 R(41,43) 1.0963 estimate D2E/DX2 ! ! R51 R(41,44) 1.4896 estimate D2E/DX2 ! ! R52 R(44,45) 1.3872 estimate D2E/DX2 ! ! R53 R(44,49) 1.4038 estimate D2E/DX2 ! ! R54 R(45,46) 1.3064 estimate D2E/DX2 ! ! R55 R(46,47) 1.0795 estimate D2E/DX2 ! ! R56 R(46,48) 1.4125 estimate D2E/DX2 ! ! R57 R(48,49) 1.3494 estimate D2E/DX2 ! ! R58 R(48,53) 1.9233 estimate D2E/DX2 ! ! R59 R(49,50) 1.0773 estimate D2E/DX2 ! ! R60 R(51,52) 1.23 estimate D2E/DX2 ! ! R61 R(51,152) 1.3576 estimate D2E/DX2 ! ! R62 R(53,58) 1.9759 estimate D2E/DX2 ! ! R63 R(53,69) 2.009 estimate D2E/DX2 ! ! R64 R(53,77) 2.0466 estimate D2E/DX2 ! ! R65 R(53,85) 2.0482 estimate D2E/DX2 ! ! R66 R(54,59) 1.3744 estimate D2E/DX2 ! ! R67 R(54,89) 1.4121 estimate D2E/DX2 ! ! R68 R(54,125) 1.0897 estimate D2E/DX2 ! ! R69 R(55,62) 1.4067 estimate D2E/DX2 ! ! R70 R(55,70) 1.3759 estimate D2E/DX2 ! ! R71 R(55,124) 1.084 estimate D2E/DX2 ! ! R72 R(56,73) 1.4092 estimate D2E/DX2 ! ! R73 R(56,78) 1.3792 estimate D2E/DX2 ! ! R74 R(56,123) 1.0823 estimate D2E/DX2 ! ! R75 R(57,81) 1.4125 estimate D2E/DX2 ! ! R76 R(57,86) 1.3735 estimate D2E/DX2 ! ! R77 R(57,122) 1.083 estimate D2E/DX2 ! ! R78 R(58,59) 1.3856 estimate D2E/DX2 ! ! R79 R(58,62) 1.3623 estimate D2E/DX2 ! ! R80 R(59,60) 1.4684 estimate D2E/DX2 ! ! R81 R(60,61) 1.3713 estimate D2E/DX2 ! ! R82 R(60,64) 1.4888 estimate D2E/DX2 ! ! R83 R(61,62) 1.4494 estimate D2E/DX2 ! ! R84 R(61,63) 1.4999 estimate D2E/DX2 ! ! R85 R(63,105) 1.0972 estimate D2E/DX2 ! ! R86 R(63,106) 1.0981 estimate D2E/DX2 ! ! R87 R(63,107) 1.0934 estimate D2E/DX2 ! ! R88 R(64,65) 1.5662 estimate D2E/DX2 ! ! R89 R(64,120) 1.0919 estimate D2E/DX2 ! ! R90 R(64,121) 1.0959 estimate D2E/DX2 ! ! R91 R(65,66) 1.5252 estimate D2E/DX2 ! ! R92 R(65,116) 1.0929 estimate D2E/DX2 ! ! R93 R(65,117) 1.0974 estimate D2E/DX2 ! ! R94 R(66,67) 1.256 estimate D2E/DX2 ! ! R95 R(66,68) 1.2603 estimate D2E/DX2 ! ! R96 R(69,70) 1.3835 estimate D2E/DX2 ! ! R97 R(69,73) 1.3603 estimate D2E/DX2 ! ! R98 R(70,71) 1.4559 estimate D2E/DX2 ! ! R99 R(71,72) 1.371 estimate D2E/DX2 ! ! R100 R(71,74) 1.4994 estimate D2E/DX2 ! ! R101 R(72,73) 1.4674 estimate D2E/DX2 ! ! R102 R(72,75) 1.5091 estimate D2E/DX2 ! ! R103 R(74,102) 1.0954 estimate D2E/DX2 ! ! R104 R(74,103) 1.0983 estimate D2E/DX2 ! ! R105 R(74,104) 1.0917 estimate D2E/DX2 ! ! R106 R(75,76) 1.539 estimate D2E/DX2 ! ! R107 R(75,127) 1.0926 estimate D2E/DX2 ! ! R108 R(76,113) 1.0934 estimate D2E/DX2 ! ! R109 R(76,114) 1.0951 estimate D2E/DX2 ! ! R110 R(76,115) 1.0946 estimate D2E/DX2 ! ! R111 R(77,78) 1.3784 estimate D2E/DX2 ! ! R112 R(77,81) 1.3491 estimate D2E/DX2 ! ! R113 R(78,79) 1.4597 estimate D2E/DX2 ! ! R114 R(79,80) 1.3701 estimate D2E/DX2 ! ! R115 R(79,82) 1.499 estimate D2E/DX2 ! ! R116 R(80,81) 1.4695 estimate D2E/DX2 ! ! R117 R(80,83) 1.5054 estimate D2E/DX2 ! ! R118 R(82,99) 1.0975 estimate D2E/DX2 ! ! R119 R(82,100) 1.098 estimate D2E/DX2 ! ! R120 R(82,101) 1.0904 estimate D2E/DX2 ! ! R121 R(83,84) 1.5378 estimate D2E/DX2 ! ! R122 R(83,126) 1.0924 estimate D2E/DX2 ! ! R123 R(84,110) 1.0935 estimate D2E/DX2 ! ! R124 R(84,111) 1.0948 estimate D2E/DX2 ! ! R125 R(84,112) 1.0952 estimate D2E/DX2 ! ! R126 R(85,86) 1.3891 estimate D2E/DX2 ! ! R127 R(85,89) 1.3458 estimate D2E/DX2 ! ! R128 R(86,87) 1.4612 estimate D2E/DX2 ! ! R129 R(87,88) 1.366 estimate D2E/DX2 ! ! R130 R(87,90) 1.4984 estimate D2E/DX2 ! ! R131 R(88,89) 1.4705 estimate D2E/DX2 ! ! R132 R(88,91) 1.5017 estimate D2E/DX2 ! ! R133 R(90,96) 1.0973 estimate D2E/DX2 ! ! R134 R(90,97) 1.0977 estimate D2E/DX2 ! ! R135 R(90,98) 1.0927 estimate D2E/DX2 ! ! R136 R(91,92) 1.5594 estimate D2E/DX2 ! ! R137 R(91,118) 1.0942 estimate D2E/DX2 ! ! R138 R(91,119) 1.0947 estimate D2E/DX2 ! ! R139 R(92,93) 1.5371 estimate D2E/DX2 ! ! R140 R(92,108) 1.0967 estimate D2E/DX2 ! ! R141 R(92,109) 1.0956 estimate D2E/DX2 ! ! R142 R(93,94) 1.2681 estimate D2E/DX2 ! ! R143 R(93,95) 1.2506 estimate D2E/DX2 ! ! R144 R(128,129) 1.2253 estimate D2E/DX2 ! ! R145 R(128,130) 1.5203 estimate D2E/DX2 ! ! R146 R(130,131) 1.0966 estimate D2E/DX2 ! ! R147 R(130,132) 1.0946 estimate D2E/DX2 ! ! R148 R(130,133) 1.0917 estimate D2E/DX2 ! ! R149 R(134,135) 1.0087 estimate D2E/DX2 ! ! R150 R(134,136) 1.01 estimate D2E/DX2 ! ! R151 R(137,138) 1.2237 estimate D2E/DX2 ! ! R152 R(137,139) 1.5176 estimate D2E/DX2 ! ! R153 R(139,140) 1.0958 estimate D2E/DX2 ! ! R154 R(139,141) 1.0943 estimate D2E/DX2 ! ! R155 R(139,142) 1.0928 estimate D2E/DX2 ! ! R156 R(143,144) 1.0174 estimate D2E/DX2 ! ! R157 R(143,145) 1.0097 estimate D2E/DX2 ! ! R158 R(146,147) 1.2263 estimate D2E/DX2 ! ! R159 R(146,148) 1.5178 estimate D2E/DX2 ! ! R160 R(148,149) 1.0937 estimate D2E/DX2 ! ! R161 R(148,150) 1.0925 estimate D2E/DX2 ! ! R162 R(148,151) 1.0954 estimate D2E/DX2 ! ! R163 R(152,153) 1.0174 estimate D2E/DX2 ! ! R164 R(152,154) 1.0131 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0147 estimate D2E/DX2 ! ! A2 A(2,1,128) 115.1707 estimate D2E/DX2 ! ! A3 A(3,1,128) 120.2731 estimate D2E/DX2 ! ! A4 A(1,3,4) 106.2863 estimate D2E/DX2 ! ! A5 A(1,3,5) 111.2425 estimate D2E/DX2 ! ! A6 A(1,3,15) 114.8021 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.3095 estimate D2E/DX2 ! ! A8 A(4,3,15) 105.9447 estimate D2E/DX2 ! ! A9 A(5,3,15) 108.9868 estimate D2E/DX2 ! ! A10 A(3,5,6) 108.8975 estimate D2E/DX2 ! ! A11 A(3,5,7) 107.0494 estimate D2E/DX2 ! ! A12 A(3,5,8) 111.8759 estimate D2E/DX2 ! ! A13 A(6,5,7) 107.4873 estimate D2E/DX2 ! ! A14 A(6,5,8) 109.2354 estimate D2E/DX2 ! ! A15 A(7,5,8) 112.1463 estimate D2E/DX2 ! ! A16 A(5,8,9) 121.0853 estimate D2E/DX2 ! ! A17 A(5,8,13) 129.5488 estimate D2E/DX2 ! ! A18 A(9,8,13) 109.2676 estimate D2E/DX2 ! ! A19 A(8,9,10) 104.1592 estimate D2E/DX2 ! ! A20 A(9,10,11) 123.9602 estimate D2E/DX2 ! ! A21 A(9,10,12) 114.3193 estimate D2E/DX2 ! ! A22 A(11,10,12) 121.6873 estimate D2E/DX2 ! ! A23 A(10,12,13) 103.8769 estimate D2E/DX2 ! ! A24 A(10,12,53) 127.2632 estimate D2E/DX2 ! ! A25 A(13,12,53) 128.2811 estimate D2E/DX2 ! ! A26 A(8,13,12) 108.3761 estimate D2E/DX2 ! ! A27 A(8,13,14) 129.0794 estimate D2E/DX2 ! ! A28 A(12,13,14) 122.5441 estimate D2E/DX2 ! ! A29 A(3,15,16) 120.304 estimate D2E/DX2 ! ! A30 A(3,15,134) 115.7785 estimate D2E/DX2 ! ! A31 A(16,15,134) 123.9168 estimate D2E/DX2 ! ! A32 A(18,17,19) 116.054 estimate D2E/DX2 ! ! A33 A(18,17,137) 116.9879 estimate D2E/DX2 ! ! A34 A(19,17,137) 117.9774 estimate D2E/DX2 ! ! A35 A(17,19,20) 109.8432 estimate D2E/DX2 ! ! A36 A(17,19,21) 110.8236 estimate D2E/DX2 ! ! A37 A(17,19,25) 113.275 estimate D2E/DX2 ! ! A38 A(20,19,21) 110.1267 estimate D2E/DX2 ! ! A39 A(20,19,25) 104.7339 estimate D2E/DX2 ! ! A40 A(21,19,25) 107.8484 estimate D2E/DX2 ! ! A41 A(19,21,22) 110.5091 estimate D2E/DX2 ! ! A42 A(19,21,23) 109.4182 estimate D2E/DX2 ! ! A43 A(19,21,24) 114.3396 estimate D2E/DX2 ! ! A44 A(22,21,23) 107.1968 estimate D2E/DX2 ! ! A45 A(22,21,24) 105.8625 estimate D2E/DX2 ! ! A46 A(23,21,24) 109.2371 estimate D2E/DX2 ! ! A47 A(21,24,75) 101.4623 estimate D2E/DX2 ! ! A48 A(19,25,26) 119.417 estimate D2E/DX2 ! ! A49 A(19,25,143) 116.021 estimate D2E/DX2 ! ! A50 A(26,25,143) 124.3548 estimate D2E/DX2 ! ! A51 A(28,27,29) 117.8824 estimate D2E/DX2 ! ! A52 A(28,27,146) 119.9225 estimate D2E/DX2 ! ! A53 A(29,27,146) 119.7893 estimate D2E/DX2 ! ! A54 A(27,29,30) 110.3677 estimate D2E/DX2 ! ! A55 A(27,29,31) 111.3982 estimate D2E/DX2 ! ! A56 A(27,29,35) 112.0197 estimate D2E/DX2 ! ! A57 A(30,29,31) 110.5057 estimate D2E/DX2 ! ! A58 A(30,29,35) 105.0351 estimate D2E/DX2 ! ! A59 A(31,29,35) 107.2979 estimate D2E/DX2 ! ! A60 A(29,31,32) 109.2118 estimate D2E/DX2 ! ! A61 A(29,31,33) 107.9147 estimate D2E/DX2 ! ! A62 A(29,31,34) 113.2096 estimate D2E/DX2 ! ! A63 A(32,31,33) 108.6035 estimate D2E/DX2 ! ! A64 A(32,31,34) 107.7992 estimate D2E/DX2 ! ! A65 A(33,31,34) 110.016 estimate D2E/DX2 ! ! A66 A(31,34,83) 100.0635 estimate D2E/DX2 ! ! A67 A(29,35,36) 120.8562 estimate D2E/DX2 ! ! A68 A(29,35,37) 115.3879 estimate D2E/DX2 ! ! A69 A(36,35,37) 123.5929 estimate D2E/DX2 ! ! A70 A(35,37,38) 119.0069 estimate D2E/DX2 ! ! A71 A(35,37,39) 120.1577 estimate D2E/DX2 ! ! A72 A(38,37,39) 117.2717 estimate D2E/DX2 ! ! A73 A(37,39,40) 106.7581 estimate D2E/DX2 ! ! A74 A(37,39,41) 112.392 estimate D2E/DX2 ! ! A75 A(37,39,51) 107.2661 estimate D2E/DX2 ! ! A76 A(40,39,41) 109.9564 estimate D2E/DX2 ! ! A77 A(40,39,51) 109.7775 estimate D2E/DX2 ! ! A78 A(41,39,51) 110.5754 estimate D2E/DX2 ! ! A79 A(39,41,42) 108.6206 estimate D2E/DX2 ! ! A80 A(39,41,43) 106.7834 estimate D2E/DX2 ! ! A81 A(39,41,44) 114.1292 estimate D2E/DX2 ! ! A82 A(42,41,43) 107.5279 estimate D2E/DX2 ! ! A83 A(42,41,44) 110.776 estimate D2E/DX2 ! ! A84 A(43,41,44) 108.7329 estimate D2E/DX2 ! ! A85 A(41,44,45) 121.6558 estimate D2E/DX2 ! ! A86 A(41,44,49) 128.9404 estimate D2E/DX2 ! ! A87 A(45,44,49) 109.3651 estimate D2E/DX2 ! ! A88 A(44,45,46) 104.1918 estimate D2E/DX2 ! ! A89 A(45,46,47) 124.2305 estimate D2E/DX2 ! ! A90 A(45,46,48) 114.3998 estimate D2E/DX2 ! ! A91 A(47,46,48) 121.3101 estimate D2E/DX2 ! ! A92 A(46,48,49) 103.7987 estimate D2E/DX2 ! ! A93 A(46,48,53) 126.4226 estimate D2E/DX2 ! ! A94 A(49,48,53) 129.7425 estimate D2E/DX2 ! ! A95 A(44,49,48) 108.2279 estimate D2E/DX2 ! ! A96 A(44,49,50) 128.4641 estimate D2E/DX2 ! ! A97 A(48,49,50) 123.3079 estimate D2E/DX2 ! ! A98 A(39,51,52) 122.3615 estimate D2E/DX2 ! ! A99 A(39,51,152) 113.6253 estimate D2E/DX2 ! ! A100 A(52,51,152) 123.9908 estimate D2E/DX2 ! ! A101 A(12,53,58) 93.2222 estimate D2E/DX2 ! ! A102 A(12,53,69) 91.9886 estimate D2E/DX2 ! ! A103 A(12,53,77) 86.0063 estimate D2E/DX2 ! ! A104 A(12,53,85) 88.2648 estimate D2E/DX2 ! ! A105 A(48,53,58) 93.8911 estimate D2E/DX2 ! ! A106 A(48,53,69) 92.0862 estimate D2E/DX2 ! ! A107 A(48,53,77) 86.8136 estimate D2E/DX2 ! ! A108 A(48,53,85) 87.5545 estimate D2E/DX2 ! ! A109 A(58,53,69) 91.774 estimate D2E/DX2 ! ! A110 A(58,53,85) 89.0689 estimate D2E/DX2 ! ! A111 A(69,53,77) 89.1262 estimate D2E/DX2 ! ! A112 A(77,53,85) 90.0348 estimate D2E/DX2 ! ! A113 A(59,54,89) 124.9218 estimate D2E/DX2 ! ! A114 A(59,54,125) 118.0448 estimate D2E/DX2 ! ! A115 A(89,54,125) 117.0249 estimate D2E/DX2 ! ! A116 A(62,55,70) 126.3368 estimate D2E/DX2 ! ! A117 A(62,55,124) 116.2804 estimate D2E/DX2 ! ! A118 A(70,55,124) 117.3776 estimate D2E/DX2 ! ! A119 A(73,56,78) 126.1402 estimate D2E/DX2 ! ! A120 A(73,56,123) 117.5924 estimate D2E/DX2 ! ! A121 A(78,56,123) 116.2593 estimate D2E/DX2 ! ! A122 A(81,57,86) 126.9878 estimate D2E/DX2 ! ! A123 A(81,57,122) 116.9255 estimate D2E/DX2 ! ! A124 A(86,57,122) 116.0859 estimate D2E/DX2 ! ! A125 A(53,58,59) 127.8063 estimate D2E/DX2 ! ! A126 A(53,58,62) 126.9923 estimate D2E/DX2 ! ! A127 A(59,58,62) 105.1878 estimate D2E/DX2 ! ! A128 A(54,59,58) 125.9118 estimate D2E/DX2 ! ! A129 A(54,59,60) 123.6163 estimate D2E/DX2 ! ! A130 A(58,59,60) 110.4426 estimate D2E/DX2 ! ! A131 A(59,60,61) 106.0872 estimate D2E/DX2 ! ! A132 A(59,60,64) 125.8244 estimate D2E/DX2 ! ! A133 A(61,60,64) 128.0502 estimate D2E/DX2 ! ! A134 A(60,61,62) 106.2051 estimate D2E/DX2 ! ! A135 A(60,61,63) 128.1567 estimate D2E/DX2 ! ! A136 A(62,61,63) 125.6201 estimate D2E/DX2 ! ! A137 A(55,62,58) 124.4974 estimate D2E/DX2 ! ! A138 A(55,62,61) 123.4359 estimate D2E/DX2 ! ! A139 A(58,62,61) 112.0666 estimate D2E/DX2 ! ! A140 A(61,63,105) 111.2633 estimate D2E/DX2 ! ! A141 A(61,63,106) 111.9808 estimate D2E/DX2 ! ! A142 A(61,63,107) 110.7903 estimate D2E/DX2 ! ! A143 A(105,63,106) 107.3814 estimate D2E/DX2 ! ! A144 A(105,63,107) 107.0713 estimate D2E/DX2 ! ! A145 A(106,63,107) 108.1421 estimate D2E/DX2 ! ! A146 A(60,64,65) 112.7466 estimate D2E/DX2 ! ! A147 A(60,64,120) 108.9208 estimate D2E/DX2 ! ! A148 A(60,64,121) 111.9641 estimate D2E/DX2 ! ! A149 A(65,64,120) 108.0552 estimate D2E/DX2 ! ! A150 A(65,64,121) 107.5363 estimate D2E/DX2 ! ! A151 A(120,64,121) 107.4125 estimate D2E/DX2 ! ! A152 A(64,65,66) 111.2101 estimate D2E/DX2 ! ! A153 A(64,65,116) 110.6582 estimate D2E/DX2 ! ! A154 A(64,65,117) 111.2197 estimate D2E/DX2 ! ! A155 A(66,65,116) 110.326 estimate D2E/DX2 ! ! A156 A(66,65,117) 105.9683 estimate D2E/DX2 ! ! A157 A(116,65,117) 107.2908 estimate D2E/DX2 ! ! A158 A(65,66,67) 118.2836 estimate D2E/DX2 ! ! A159 A(65,66,68) 121.4363 estimate D2E/DX2 ! ! A160 A(67,66,68) 120.2232 estimate D2E/DX2 ! ! A161 A(53,69,70) 125.3541 estimate D2E/DX2 ! ! A162 A(53,69,73) 128.9526 estimate D2E/DX2 ! ! A163 A(70,69,73) 105.6905 estimate D2E/DX2 ! ! A164 A(55,70,69) 124.9848 estimate D2E/DX2 ! ! A165 A(55,70,71) 124.2571 estimate D2E/DX2 ! ! A166 A(69,70,71) 110.7516 estimate D2E/DX2 ! ! A167 A(70,71,72) 106.3874 estimate D2E/DX2 ! ! A168 A(70,71,74) 124.1553 estimate D2E/DX2 ! ! A169 A(72,71,74) 129.4503 estimate D2E/DX2 ! ! A170 A(71,72,73) 106.016 estimate D2E/DX2 ! ! A171 A(71,72,75) 128.4779 estimate D2E/DX2 ! ! A172 A(73,72,75) 125.4658 estimate D2E/DX2 ! ! A173 A(56,73,69) 123.966 estimate D2E/DX2 ! ! A174 A(56,73,72) 124.89 estimate D2E/DX2 ! ! A175 A(69,73,72) 111.1405 estimate D2E/DX2 ! ! A176 A(71,74,102) 111.3364 estimate D2E/DX2 ! ! A177 A(71,74,103) 111.3827 estimate D2E/DX2 ! ! A178 A(71,74,104) 111.1847 estimate D2E/DX2 ! ! A179 A(102,74,103) 107.1673 estimate D2E/DX2 ! ! A180 A(102,74,104) 107.3996 estimate D2E/DX2 ! ! A181 A(103,74,104) 108.1742 estimate D2E/DX2 ! ! A182 A(24,75,72) 113.9263 estimate D2E/DX2 ! ! A183 A(24,75,76) 106.8923 estimate D2E/DX2 ! ! A184 A(24,75,127) 105.7079 estimate D2E/DX2 ! ! A185 A(72,75,76) 112.9262 estimate D2E/DX2 ! ! A186 A(72,75,127) 109.5267 estimate D2E/DX2 ! ! A187 A(76,75,127) 107.4226 estimate D2E/DX2 ! ! A188 A(75,76,113) 111.873 estimate D2E/DX2 ! ! A189 A(75,76,114) 109.5585 estimate D2E/DX2 ! ! A190 A(75,76,115) 110.6289 estimate D2E/DX2 ! ! A191 A(113,76,114) 107.946 estimate D2E/DX2 ! ! A192 A(113,76,115) 108.3429 estimate D2E/DX2 ! ! A193 A(114,76,115) 108.3887 estimate D2E/DX2 ! ! A194 A(53,77,78) 126.8185 estimate D2E/DX2 ! ! A195 A(53,77,81) 127.2037 estimate D2E/DX2 ! ! A196 A(78,77,81) 105.9772 estimate D2E/DX2 ! ! A197 A(56,78,77) 124.9756 estimate D2E/DX2 ! ! A198 A(56,78,79) 124.2373 estimate D2E/DX2 ! ! A199 A(77,78,79) 110.7865 estimate D2E/DX2 ! ! A200 A(78,79,80) 106.0061 estimate D2E/DX2 ! ! A201 A(78,79,82) 123.7524 estimate D2E/DX2 ! ! A202 A(80,79,82) 130.2115 estimate D2E/DX2 ! ! A203 A(79,80,81) 106.0155 estimate D2E/DX2 ! ! A204 A(79,80,83) 129.5208 estimate D2E/DX2 ! ! A205 A(81,80,83) 124.4542 estimate D2E/DX2 ! ! A206 A(57,81,77) 124.7076 estimate D2E/DX2 ! ! A207 A(57,81,80) 124.0806 estimate D2E/DX2 ! ! A208 A(77,81,80) 111.2097 estimate D2E/DX2 ! ! A209 A(79,82,99) 110.9891 estimate D2E/DX2 ! ! A210 A(79,82,100) 111.4176 estimate D2E/DX2 ! ! A211 A(79,82,101) 111.3857 estimate D2E/DX2 ! ! A212 A(99,82,100) 107.4648 estimate D2E/DX2 ! ! A213 A(99,82,101) 107.4934 estimate D2E/DX2 ! ! A214 A(100,82,101) 107.9004 estimate D2E/DX2 ! ! A215 A(34,83,80) 112.9197 estimate D2E/DX2 ! ! A216 A(34,83,84) 108.2567 estimate D2E/DX2 ! ! A217 A(34,83,126) 104.9183 estimate D2E/DX2 ! ! A218 A(80,83,84) 113.9206 estimate D2E/DX2 ! ! A219 A(80,83,126) 109.1329 estimate D2E/DX2 ! ! A220 A(84,83,126) 107.1595 estimate D2E/DX2 ! ! A221 A(83,84,110) 111.9004 estimate D2E/DX2 ! ! A222 A(83,84,111) 109.3937 estimate D2E/DX2 ! ! A223 A(83,84,112) 110.156 estimate D2E/DX2 ! ! A224 A(110,84,111) 108.401 estimate D2E/DX2 ! ! A225 A(110,84,112) 108.1844 estimate D2E/DX2 ! ! A226 A(111,84,112) 108.7334 estimate D2E/DX2 ! ! A227 A(53,85,86) 125.8362 estimate D2E/DX2 ! ! A228 A(53,85,89) 128.3245 estimate D2E/DX2 ! ! A229 A(86,85,89) 105.8217 estimate D2E/DX2 ! ! A230 A(57,86,85) 125.2248 estimate D2E/DX2 ! ! A231 A(57,86,87) 124.5714 estimate D2E/DX2 ! ! A232 A(85,86,87) 110.1813 estimate D2E/DX2 ! ! A233 A(86,87,88) 106.6234 estimate D2E/DX2 ! ! A234 A(86,87,90) 124.3445 estimate D2E/DX2 ! ! A235 A(88,87,90) 129.0292 estimate D2E/DX2 ! ! A236 A(87,88,89) 105.6839 estimate D2E/DX2 ! ! A237 A(87,88,91) 128.9151 estimate D2E/DX2 ! ! A238 A(89,88,91) 125.4001 estimate D2E/DX2 ! ! A239 A(54,89,85) 123.9358 estimate D2E/DX2 ! ! A240 A(54,89,88) 124.3849 estimate D2E/DX2 ! ! A241 A(85,89,88) 111.6762 estimate D2E/DX2 ! ! A242 A(87,90,96) 111.4887 estimate D2E/DX2 ! ! A243 A(87,90,97) 111.7272 estimate D2E/DX2 ! ! A244 A(87,90,98) 111.2336 estimate D2E/DX2 ! ! A245 A(96,90,97) 107.2563 estimate D2E/DX2 ! ! A246 A(96,90,98) 107.3544 estimate D2E/DX2 ! ! A247 A(97,90,98) 107.5486 estimate D2E/DX2 ! ! A248 A(88,91,92) 114.9633 estimate D2E/DX2 ! ! A249 A(88,91,118) 108.4089 estimate D2E/DX2 ! ! A250 A(88,91,119) 109.7497 estimate D2E/DX2 ! ! A251 A(92,91,118) 109.0253 estimate D2E/DX2 ! ! A252 A(92,91,119) 107.6789 estimate D2E/DX2 ! ! A253 A(118,91,119) 106.7059 estimate D2E/DX2 ! ! A254 A(91,92,93) 114.5569 estimate D2E/DX2 ! ! A255 A(91,92,108) 111.2308 estimate D2E/DX2 ! ! A256 A(91,92,109) 110.3058 estimate D2E/DX2 ! ! A257 A(93,92,108) 107.4025 estimate D2E/DX2 ! ! A258 A(93,92,109) 107.2776 estimate D2E/DX2 ! ! A259 A(108,92,109) 105.5968 estimate D2E/DX2 ! ! A260 A(92,93,94) 120.0242 estimate D2E/DX2 ! ! A261 A(92,93,95) 117.3395 estimate D2E/DX2 ! ! A262 A(94,93,95) 122.6182 estimate D2E/DX2 ! ! A263 A(1,128,129) 122.5235 estimate D2E/DX2 ! ! A264 A(1,128,130) 114.7507 estimate D2E/DX2 ! ! A265 A(129,128,130) 122.658 estimate D2E/DX2 ! ! A266 A(128,130,131) 109.8407 estimate D2E/DX2 ! ! A267 A(128,130,132) 112.3511 estimate D2E/DX2 ! ! A268 A(128,130,133) 108.6718 estimate D2E/DX2 ! ! A269 A(131,130,132) 108.2596 estimate D2E/DX2 ! ! A270 A(131,130,133) 108.0475 estimate D2E/DX2 ! ! A271 A(132,130,133) 109.5797 estimate D2E/DX2 ! ! A272 A(15,134,135) 120.5407 estimate D2E/DX2 ! ! A273 A(15,134,136) 118.4995 estimate D2E/DX2 ! ! A274 A(135,134,136) 120.0456 estimate D2E/DX2 ! ! A275 A(17,137,138) 121.1278 estimate D2E/DX2 ! ! A276 A(17,137,139) 115.9376 estimate D2E/DX2 ! ! A277 A(138,137,139) 122.8862 estimate D2E/DX2 ! ! A278 A(137,139,140) 108.9677 estimate D2E/DX2 ! ! A279 A(137,139,141) 113.5317 estimate D2E/DX2 ! ! A280 A(137,139,142) 108.8306 estimate D2E/DX2 ! ! A281 A(140,139,141) 108.3789 estimate D2E/DX2 ! ! A282 A(140,139,142) 107.4441 estimate D2E/DX2 ! ! A283 A(141,139,142) 109.5117 estimate D2E/DX2 ! ! A284 A(25,143,144) 120.3367 estimate D2E/DX2 ! ! A285 A(25,143,145) 120.3416 estimate D2E/DX2 ! ! A286 A(144,143,145) 119.1761 estimate D2E/DX2 ! ! A287 A(27,146,147) 121.255 estimate D2E/DX2 ! ! A288 A(27,146,148) 116.1577 estimate D2E/DX2 ! ! A289 A(147,146,148) 122.587 estimate D2E/DX2 ! ! A290 A(146,148,149) 108.7011 estimate D2E/DX2 ! ! A291 A(146,148,150) 114.0797 estimate D2E/DX2 ! ! A292 A(146,148,151) 108.5491 estimate D2E/DX2 ! ! A293 A(149,148,150) 108.6362 estimate D2E/DX2 ! ! A294 A(149,148,151) 107.3379 estimate D2E/DX2 ! ! A295 A(150,148,151) 109.3269 estimate D2E/DX2 ! ! A296 A(51,152,153) 117.6125 estimate D2E/DX2 ! ! A297 A(51,152,154) 116.1724 estimate D2E/DX2 ! ! A298 A(153,152,154) 116.8498 estimate D2E/DX2 ! ! A299 L(12,53,48,58,-1) 187.1133 estimate D2E/DX2 ! ! A300 L(58,53,77,12,-1) 179.2284 estimate D2E/DX2 ! ! A301 L(69,53,85,12,-1) 180.2534 estimate D2E/DX2 ! ! A302 L(12,53,48,58,-2) 184.3055 estimate D2E/DX2 ! ! A303 L(58,53,77,12,-2) 179.1254 estimate D2E/DX2 ! ! A304 L(69,53,85,12,-2) 180.8592 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -141.9671 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -23.0738 estimate D2E/DX2 ! ! D3 D(2,1,3,15) 101.271 estimate D2E/DX2 ! ! D4 D(128,1,3,4) 2.7021 estimate D2E/DX2 ! ! D5 D(128,1,3,5) 121.5954 estimate D2E/DX2 ! ! D6 D(128,1,3,15) -114.0598 estimate D2E/DX2 ! ! D7 D(2,1,128,129) 160.4693 estimate D2E/DX2 ! ! D8 D(2,1,128,130) -22.453 estimate D2E/DX2 ! ! D9 D(3,1,128,129) 15.852 estimate D2E/DX2 ! ! D10 D(3,1,128,130) -167.0704 estimate D2E/DX2 ! ! D11 D(1,3,5,6) 67.4765 estimate D2E/DX2 ! ! D12 D(1,3,5,7) -176.5983 estimate D2E/DX2 ! ! D13 D(1,3,5,8) -53.3664 estimate D2E/DX2 ! ! D14 D(4,3,5,6) -175.4574 estimate D2E/DX2 ! ! D15 D(4,3,5,7) -59.5322 estimate D2E/DX2 ! ! D16 D(4,3,5,8) 63.6997 estimate D2E/DX2 ! ! D17 D(15,3,5,6) -60.0921 estimate D2E/DX2 ! ! D18 D(15,3,5,7) 55.8331 estimate D2E/DX2 ! ! D19 D(15,3,5,8) 179.065 estimate D2E/DX2 ! ! D20 D(1,3,15,16) -175.6743 estimate D2E/DX2 ! ! D21 D(1,3,15,134) 4.0349 estimate D2E/DX2 ! ! D22 D(4,3,15,16) 67.3689 estimate D2E/DX2 ! ! D23 D(4,3,15,134) -112.9219 estimate D2E/DX2 ! ! D24 D(5,3,15,16) -50.1467 estimate D2E/DX2 ! ! D25 D(5,3,15,134) 129.5625 estimate D2E/DX2 ! ! D26 D(3,5,8,9) 82.8111 estimate D2E/DX2 ! ! D27 D(3,5,8,13) -93.1754 estimate D2E/DX2 ! ! D28 D(6,5,8,9) -37.8355 estimate D2E/DX2 ! ! D29 D(6,5,8,13) 146.1781 estimate D2E/DX2 ! ! D30 D(7,5,8,9) -156.889 estimate D2E/DX2 ! ! D31 D(7,5,8,13) 27.1245 estimate D2E/DX2 ! ! D32 D(5,8,9,10) -176.6529 estimate D2E/DX2 ! ! D33 D(13,8,9,10) 0.0696 estimate D2E/DX2 ! ! D34 D(5,8,13,12) 176.5 estimate D2E/DX2 ! ! D35 D(5,8,13,14) -3.7423 estimate D2E/DX2 ! ! D36 D(9,8,13,12) 0.1406 estimate D2E/DX2 ! ! D37 D(9,8,13,14) 179.8983 estimate D2E/DX2 ! ! D38 D(8,9,10,11) -178.1917 estimate D2E/DX2 ! ! D39 D(8,9,10,12) -0.2594 estimate D2E/DX2 ! ! D40 D(9,10,12,13) 0.3465 estimate D2E/DX2 ! ! D41 D(9,10,12,53) 172.1466 estimate D2E/DX2 ! ! D42 D(11,10,12,13) 178.331 estimate D2E/DX2 ! ! D43 D(11,10,12,53) -9.8688 estimate D2E/DX2 ! ! D44 D(10,12,13,8) -0.2762 estimate D2E/DX2 ! ! D45 D(10,12,13,14) 179.9469 estimate D2E/DX2 ! ! D46 D(53,12,13,8) -171.9619 estimate D2E/DX2 ! ! D47 D(53,12,13,14) 8.2612 estimate D2E/DX2 ! ! D48 D(10,12,53,58) 59.7315 estimate D2E/DX2 ! ! D49 D(10,12,53,69) 151.6214 estimate D2E/DX2 ! ! D50 D(10,12,53,77) -119.3939 estimate D2E/DX2 ! ! D51 D(10,12,53,85) -29.2378 estimate D2E/DX2 ! ! D52 D(13,12,53,58) -130.4281 estimate D2E/DX2 ! ! D53 D(13,12,53,69) -38.5382 estimate D2E/DX2 ! ! D54 D(13,12,53,77) 50.4465 estimate D2E/DX2 ! ! D55 D(13,12,53,85) 140.6026 estimate D2E/DX2 ! ! D56 D(3,15,134,135) 5.6257 estimate D2E/DX2 ! ! D57 D(3,15,134,136) 174.6895 estimate D2E/DX2 ! ! D58 D(16,15,134,135) -174.6769 estimate D2E/DX2 ! ! D59 D(16,15,134,136) -5.6131 estimate D2E/DX2 ! ! D60 D(18,17,19,20) -105.4656 estimate D2E/DX2 ! ! D61 D(18,17,19,21) 16.4478 estimate D2E/DX2 ! ! D62 D(18,17,19,25) 137.8184 estimate D2E/DX2 ! ! D63 D(137,17,19,20) 40.8065 estimate D2E/DX2 ! ! D64 D(137,17,19,21) 162.7199 estimate D2E/DX2 ! ! D65 D(137,17,19,25) -75.9095 estimate D2E/DX2 ! ! D66 D(18,17,137,138) 157.5395 estimate D2E/DX2 ! ! D67 D(18,17,137,139) -24.921 estimate D2E/DX2 ! ! D68 D(19,17,137,138) 11.5804 estimate D2E/DX2 ! ! D69 D(19,17,137,139) -170.8801 estimate D2E/DX2 ! ! D70 D(17,19,21,22) 55.6559 estimate D2E/DX2 ! ! D71 D(17,19,21,23) 173.4674 estimate D2E/DX2 ! ! D72 D(17,19,21,24) -63.6521 estimate D2E/DX2 ! ! D73 D(20,19,21,22) 177.4032 estimate D2E/DX2 ! ! D74 D(20,19,21,23) -64.7853 estimate D2E/DX2 ! ! D75 D(20,19,21,24) 58.0952 estimate D2E/DX2 ! ! D76 D(25,19,21,22) -68.8577 estimate D2E/DX2 ! ! D77 D(25,19,21,23) 48.9538 estimate D2E/DX2 ! ! D78 D(25,19,21,24) 171.8343 estimate D2E/DX2 ! ! D79 D(17,19,25,26) 148.8474 estimate D2E/DX2 ! ! D80 D(17,19,25,143) -36.1544 estimate D2E/DX2 ! ! D81 D(20,19,25,26) 29.1643 estimate D2E/DX2 ! ! D82 D(20,19,25,143) -155.8376 estimate D2E/DX2 ! ! D83 D(21,19,25,26) -88.1239 estimate D2E/DX2 ! ! D84 D(21,19,25,143) 86.8743 estimate D2E/DX2 ! ! D85 D(19,21,24,75) -72.9605 estimate D2E/DX2 ! ! D86 D(22,21,24,75) 165.1493 estimate D2E/DX2 ! ! D87 D(23,21,24,75) 50.0181 estimate D2E/DX2 ! ! D88 D(21,24,75,72) -61.0443 estimate D2E/DX2 ! ! D89 D(21,24,75,76) 173.4967 estimate D2E/DX2 ! ! D90 D(21,24,75,127) 59.2628 estimate D2E/DX2 ! ! D91 D(19,25,143,144) -167.9314 estimate D2E/DX2 ! ! D92 D(19,25,143,145) 7.6471 estimate D2E/DX2 ! ! D93 D(26,25,143,144) 6.7902 estimate D2E/DX2 ! ! D94 D(26,25,143,145) -177.6313 estimate D2E/DX2 ! ! D95 D(28,27,29,30) -107.6598 estimate D2E/DX2 ! ! D96 D(28,27,29,31) 15.4883 estimate D2E/DX2 ! ! D97 D(28,27,29,35) 135.6844 estimate D2E/DX2 ! ! D98 D(146,27,29,30) 54.7316 estimate D2E/DX2 ! ! D99 D(146,27,29,31) 177.8798 estimate D2E/DX2 ! ! D100 D(146,27,29,35) -61.9242 estimate D2E/DX2 ! ! D101 D(28,27,146,147) 172.0046 estimate D2E/DX2 ! ! D102 D(28,27,146,148) -8.1871 estimate D2E/DX2 ! ! D103 D(29,27,146,147) 9.9745 estimate D2E/DX2 ! ! D104 D(29,27,146,148) -170.2171 estimate D2E/DX2 ! ! D105 D(27,29,31,32) 66.4346 estimate D2E/DX2 ! ! D106 D(27,29,31,33) -175.6805 estimate D2E/DX2 ! ! D107 D(27,29,31,34) -53.6737 estimate D2E/DX2 ! ! D108 D(30,29,31,32) -170.4961 estimate D2E/DX2 ! ! D109 D(30,29,31,33) -52.6112 estimate D2E/DX2 ! ! D110 D(30,29,31,34) 69.3956 estimate D2E/DX2 ! ! D111 D(35,29,31,32) -56.5077 estimate D2E/DX2 ! ! D112 D(35,29,31,33) 61.3772 estimate D2E/DX2 ! ! D113 D(35,29,31,34) -176.616 estimate D2E/DX2 ! ! D114 D(27,29,35,36) 141.9149 estimate D2E/DX2 ! ! D115 D(27,29,35,37) -42.5635 estimate D2E/DX2 ! ! D116 D(30,29,35,36) 22.0889 estimate D2E/DX2 ! ! D117 D(30,29,35,37) -162.3895 estimate D2E/DX2 ! ! D118 D(31,29,35,36) -95.5276 estimate D2E/DX2 ! ! D119 D(31,29,35,37) 79.9941 estimate D2E/DX2 ! ! D120 D(29,31,34,83) 161.5941 estimate D2E/DX2 ! ! D121 D(32,31,34,83) 40.6834 estimate D2E/DX2 ! ! D122 D(33,31,34,83) -77.5815 estimate D2E/DX2 ! ! D123 D(31,34,83,80) -51.4034 estimate D2E/DX2 ! ! D124 D(31,34,83,84) -178.4913 estimate D2E/DX2 ! ! D125 D(31,34,83,126) 67.3418 estimate D2E/DX2 ! ! D126 D(29,35,37,38) 16.0076 estimate D2E/DX2 ! ! D127 D(29,35,37,39) 174.1494 estimate D2E/DX2 ! ! D128 D(36,35,37,38) -168.608 estimate D2E/DX2 ! ! D129 D(36,35,37,39) -10.4662 estimate D2E/DX2 ! ! D130 D(35,37,39,40) 37.3816 estimate D2E/DX2 ! ! D131 D(35,37,39,41) 158.0171 estimate D2E/DX2 ! ! D132 D(35,37,39,51) -80.241 estimate D2E/DX2 ! ! D133 D(38,37,39,40) -164.1077 estimate D2E/DX2 ! ! D134 D(38,37,39,41) -43.4723 estimate D2E/DX2 ! ! D135 D(38,37,39,51) 78.2697 estimate D2E/DX2 ! ! D136 D(37,39,41,42) 66.1738 estimate D2E/DX2 ! ! D137 D(37,39,41,43) -178.1321 estimate D2E/DX2 ! ! D138 D(37,39,41,44) -57.9561 estimate D2E/DX2 ! ! D139 D(40,39,41,42) -175.0513 estimate D2E/DX2 ! ! D140 D(40,39,41,43) -59.3572 estimate D2E/DX2 ! ! D141 D(40,39,41,44) 60.8188 estimate D2E/DX2 ! ! D142 D(51,39,41,42) -53.6642 estimate D2E/DX2 ! ! D143 D(51,39,41,43) 62.0299 estimate D2E/DX2 ! ! D144 D(51,39,41,44) -177.7941 estimate D2E/DX2 ! ! D145 D(37,39,51,52) -92.8755 estimate D2E/DX2 ! ! D146 D(37,39,51,152) 85.4661 estimate D2E/DX2 ! ! D147 D(40,39,51,52) 151.4901 estimate D2E/DX2 ! ! D148 D(40,39,51,152) -30.1683 estimate D2E/DX2 ! ! D149 D(41,39,51,52) 29.9972 estimate D2E/DX2 ! ! D150 D(41,39,51,152) -151.6612 estimate D2E/DX2 ! ! D151 D(39,41,44,45) -81.1827 estimate D2E/DX2 ! ! D152 D(39,41,44,49) 101.3293 estimate D2E/DX2 ! ! D153 D(42,41,44,45) 155.8512 estimate D2E/DX2 ! ! D154 D(42,41,44,49) -21.6368 estimate D2E/DX2 ! ! D155 D(43,41,44,45) 37.8954 estimate D2E/DX2 ! ! D156 D(43,41,44,49) -139.5926 estimate D2E/DX2 ! ! D157 D(41,44,45,46) -178.0479 estimate D2E/DX2 ! ! D158 D(49,44,45,46) -0.1187 estimate D2E/DX2 ! ! D159 D(41,44,49,48) 177.0223 estimate D2E/DX2 ! ! D160 D(41,44,49,50) -2.8642 estimate D2E/DX2 ! ! D161 D(45,44,49,48) -0.7114 estimate D2E/DX2 ! ! D162 D(45,44,49,50) 179.4021 estimate D2E/DX2 ! ! D163 D(44,45,46,47) 178.1236 estimate D2E/DX2 ! ! D164 D(44,45,46,48) 0.9069 estimate D2E/DX2 ! ! D165 D(45,46,48,49) -1.3479 estimate D2E/DX2 ! ! D166 D(45,46,48,53) -179.3281 estimate D2E/DX2 ! ! D167 D(47,46,48,49) -178.6546 estimate D2E/DX2 ! ! D168 D(47,46,48,53) 3.3653 estimate D2E/DX2 ! ! D169 D(46,48,49,44) 1.1628 estimate D2E/DX2 ! ! D170 D(46,48,49,50) -178.9436 estimate D2E/DX2 ! ! D171 D(53,48,49,44) 179.049 estimate D2E/DX2 ! ! D172 D(53,48,49,50) -1.0573 estimate D2E/DX2 ! ! D173 D(46,48,53,58) -50.3258 estimate D2E/DX2 ! ! D174 D(46,48,53,69) -142.2471 estimate D2E/DX2 ! ! D175 D(46,48,53,77) 128.7449 estimate D2E/DX2 ! ! D176 D(46,48,53,85) 38.5737 estimate D2E/DX2 ! ! D177 D(49,48,53,58) 132.2256 estimate D2E/DX2 ! ! D178 D(49,48,53,69) 40.3043 estimate D2E/DX2 ! ! D179 D(49,48,53,77) -48.7038 estimate D2E/DX2 ! ! D180 D(49,48,53,85) -138.875 estimate D2E/DX2 ! ! D181 D(39,51,152,153) -17.833 estimate D2E/DX2 ! ! D182 D(39,51,152,154) -163.422 estimate D2E/DX2 ! ! D183 D(52,51,152,153) 160.4775 estimate D2E/DX2 ! ! D184 D(52,51,152,154) 14.8885 estimate D2E/DX2 ! ! D185 D(12,53,58,59) -87.3684 estimate D2E/DX2 ! ! D186 D(12,53,58,62) 94.1769 estimate D2E/DX2 ! ! D187 D(48,53,58,59) 88.3261 estimate D2E/DX2 ! ! D188 D(48,53,58,62) -90.1285 estimate D2E/DX2 ! ! D189 D(69,53,58,59) -179.4611 estimate D2E/DX2 ! ! D190 D(69,53,58,62) 2.0843 estimate D2E/DX2 ! ! D191 D(85,53,58,59) 0.8409 estimate D2E/DX2 ! ! D192 D(85,53,58,62) -177.6137 estimate D2E/DX2 ! ! D193 D(59,58,77,78) -178.4388 estimate D2E/DX2 ! ! D194 D(59,58,77,81) 1.3248 estimate D2E/DX2 ! ! D195 D(62,58,77,78) 2.5474 estimate D2E/DX2 ! ! D196 D(62,58,77,81) -177.689 estimate D2E/DX2 ! ! D197 D(12,53,69,70) -95.8082 estimate D2E/DX2 ! ! D198 D(12,53,69,73) 84.8941 estimate D2E/DX2 ! ! D199 D(48,53,69,70) 91.4396 estimate D2E/DX2 ! ! D200 D(48,53,69,73) -87.8581 estimate D2E/DX2 ! ! D201 D(58,53,69,70) -2.5208 estimate D2E/DX2 ! ! D202 D(58,53,69,73) 178.1815 estimate D2E/DX2 ! ! D203 D(77,53,69,70) 178.2188 estimate D2E/DX2 ! ! D204 D(77,53,69,73) -1.0789 estimate D2E/DX2 ! ! D205 D(70,69,85,86) 177.2044 estimate D2E/DX2 ! ! D206 D(70,69,85,89) -4.3271 estimate D2E/DX2 ! ! D207 D(73,69,85,86) -1.838 estimate D2E/DX2 ! ! D208 D(73,69,85,89) 176.6306 estimate D2E/DX2 ! ! D209 D(12,53,77,78) -91.5782 estimate D2E/DX2 ! ! D210 D(12,53,77,81) 88.7403 estimate D2E/DX2 ! ! D211 D(48,53,77,78) 92.6149 estimate D2E/DX2 ! ! D212 D(48,53,77,81) -87.0666 estimate D2E/DX2 ! ! D213 D(69,53,77,78) 0.4765 estimate D2E/DX2 ! ! D214 D(69,53,77,81) -179.205 estimate D2E/DX2 ! ! D215 D(85,53,77,78) -179.8364 estimate D2E/DX2 ! ! D216 D(85,53,77,81) 0.4821 estimate D2E/DX2 ! ! D217 D(12,53,85,86) -86.7861 estimate D2E/DX2 ! ! D218 D(12,53,85,89) 91.4668 estimate D2E/DX2 ! ! D219 D(48,53,85,86) 86.0265 estimate D2E/DX2 ! ! D220 D(48,53,85,89) -95.7206 estimate D2E/DX2 ! ! D221 D(58,53,85,86) 179.9616 estimate D2E/DX2 ! ! D222 D(58,53,85,89) -1.7855 estimate D2E/DX2 ! ! D223 D(77,53,85,86) -0.7827 estimate D2E/DX2 ! ! D224 D(77,53,85,89) 177.4702 estimate D2E/DX2 ! ! D225 D(89,54,59,58) 0.3352 estimate D2E/DX2 ! ! D226 D(89,54,59,60) 178.1762 estimate D2E/DX2 ! ! D227 D(125,54,59,58) -178.5632 estimate D2E/DX2 ! ! D228 D(125,54,59,60) -0.7221 estimate D2E/DX2 ! ! D229 D(59,54,89,85) -1.3346 estimate D2E/DX2 ! ! D230 D(59,54,89,88) 179.36 estimate D2E/DX2 ! ! D231 D(125,54,89,85) 177.574 estimate D2E/DX2 ! ! D232 D(125,54,89,88) -1.7315 estimate D2E/DX2 ! ! D233 D(70,55,62,58) -1.195 estimate D2E/DX2 ! ! D234 D(70,55,62,61) 178.973 estimate D2E/DX2 ! ! D235 D(124,55,62,58) 179.6617 estimate D2E/DX2 ! ! D236 D(124,55,62,61) -0.1704 estimate D2E/DX2 ! ! D237 D(62,55,70,69) 0.6479 estimate D2E/DX2 ! ! D238 D(62,55,70,71) -178.3396 estimate D2E/DX2 ! ! D239 D(124,55,70,69) 179.7829 estimate D2E/DX2 ! ! D240 D(124,55,70,71) 0.7954 estimate D2E/DX2 ! ! D241 D(78,56,73,69) 0.9799 estimate D2E/DX2 ! ! D242 D(78,56,73,72) -178.2757 estimate D2E/DX2 ! ! D243 D(123,56,73,69) 179.9017 estimate D2E/DX2 ! ! D244 D(123,56,73,72) 0.6461 estimate D2E/DX2 ! ! D245 D(73,56,78,77) -1.6278 estimate D2E/DX2 ! ! D246 D(73,56,78,79) 178.0657 estimate D2E/DX2 ! ! D247 D(123,56,78,77) 179.4378 estimate D2E/DX2 ! ! D248 D(123,56,78,79) -0.8687 estimate D2E/DX2 ! ! D249 D(86,57,81,77) -0.1812 estimate D2E/DX2 ! ! D250 D(86,57,81,80) -179.6048 estimate D2E/DX2 ! ! D251 D(122,57,81,77) -179.8356 estimate D2E/DX2 ! ! D252 D(122,57,81,80) 0.7408 estimate D2E/DX2 ! ! D253 D(81,57,86,85) -0.1764 estimate D2E/DX2 ! ! D254 D(81,57,86,87) -178.2814 estimate D2E/DX2 ! ! D255 D(122,57,86,85) 179.4806 estimate D2E/DX2 ! ! D256 D(122,57,86,87) 1.3755 estimate D2E/DX2 ! ! D257 D(53,58,59,54) -0.3731 estimate D2E/DX2 ! ! D258 D(53,58,59,60) -178.4544 estimate D2E/DX2 ! ! D259 D(62,58,59,54) 178.348 estimate D2E/DX2 ! ! D260 D(62,58,59,60) 0.2666 estimate D2E/DX2 ! ! D261 D(53,58,62,55) -0.7152 estimate D2E/DX2 ! ! D262 D(53,58,62,61) 179.1336 estimate D2E/DX2 ! ! D263 D(59,58,62,55) -179.4501 estimate D2E/DX2 ! ! D264 D(59,58,62,61) 0.3987 estimate D2E/DX2 ! ! D265 D(54,59,60,61) -178.9841 estimate D2E/DX2 ! ! D266 D(54,59,60,64) 3.1188 estimate D2E/DX2 ! ! D267 D(58,59,60,61) -0.8501 estimate D2E/DX2 ! ! D268 D(58,59,60,64) -178.7472 estimate D2E/DX2 ! ! D269 D(59,60,61,62) 1.0259 estimate D2E/DX2 ! ! D270 D(59,60,61,63) -177.477 estimate D2E/DX2 ! ! D271 D(64,60,61,62) 178.8607 estimate D2E/DX2 ! ! D272 D(64,60,61,63) 0.3578 estimate D2E/DX2 ! ! D273 D(59,60,64,65) 78.3951 estimate D2E/DX2 ! ! D274 D(59,60,64,120) -161.6721 estimate D2E/DX2 ! ! D275 D(59,60,64,121) -43.0297 estimate D2E/DX2 ! ! D276 D(61,60,64,65) -99.0388 estimate D2E/DX2 ! ! D277 D(61,60,64,120) 20.894 estimate D2E/DX2 ! ! D278 D(61,60,64,121) 139.5364 estimate D2E/DX2 ! ! D279 D(60,61,62,55) 178.9081 estimate D2E/DX2 ! ! D280 D(60,61,62,58) -0.9425 estimate D2E/DX2 ! ! D281 D(63,61,62,55) -2.54 estimate D2E/DX2 ! ! D282 D(63,61,62,58) 177.6093 estimate D2E/DX2 ! ! D283 D(60,61,63,105) 127.9292 estimate D2E/DX2 ! ! D284 D(60,61,63,106) -111.8884 estimate D2E/DX2 ! ! D285 D(60,61,63,107) 8.9367 estimate D2E/DX2 ! ! D286 D(62,61,63,105) -50.3022 estimate D2E/DX2 ! ! D287 D(62,61,63,106) 69.8802 estimate D2E/DX2 ! ! D288 D(62,61,63,107) -169.2947 estimate D2E/DX2 ! ! D289 D(60,64,65,66) 124.2773 estimate D2E/DX2 ! ! D290 D(60,64,65,116) -112.7305 estimate D2E/DX2 ! ! D291 D(60,64,65,117) 6.4223 estimate D2E/DX2 ! ! D292 D(120,64,65,66) 3.8469 estimate D2E/DX2 ! ! D293 D(120,64,65,116) 126.839 estimate D2E/DX2 ! ! D294 D(120,64,65,117) -114.0082 estimate D2E/DX2 ! ! D295 D(121,64,65,66) -111.8174 estimate D2E/DX2 ! ! D296 D(121,64,65,116) 11.1748 estimate D2E/DX2 ! ! D297 D(121,64,65,117) 130.3275 estimate D2E/DX2 ! ! D298 D(64,65,66,67) 163.9036 estimate D2E/DX2 ! ! D299 D(64,65,66,68) -18.8356 estimate D2E/DX2 ! ! D300 D(116,65,66,67) 40.7209 estimate D2E/DX2 ! ! D301 D(116,65,66,68) -142.0183 estimate D2E/DX2 ! ! D302 D(117,65,66,67) -75.1074 estimate D2E/DX2 ! ! D303 D(117,65,66,68) 102.1534 estimate D2E/DX2 ! ! D304 D(53,69,70,55) 1.6781 estimate D2E/DX2 ! ! D305 D(53,69,70,71) -179.2168 estimate D2E/DX2 ! ! D306 D(73,69,70,55) -178.8891 estimate D2E/DX2 ! ! D307 D(73,69,70,71) 0.216 estimate D2E/DX2 ! ! D308 D(53,69,73,56) 0.5935 estimate D2E/DX2 ! ! D309 D(53,69,73,72) 179.9389 estimate D2E/DX2 ! ! D310 D(70,69,73,56) -178.8115 estimate D2E/DX2 ! ! D311 D(70,69,73,72) 0.5339 estimate D2E/DX2 ! ! D312 D(55,70,71,72) 178.1979 estimate D2E/DX2 ! ! D313 D(55,70,71,74) -0.9153 estimate D2E/DX2 ! ! D314 D(69,70,71,72) -0.915 estimate D2E/DX2 ! ! D315 D(69,70,71,74) 179.9718 estimate D2E/DX2 ! ! D316 D(70,71,72,73) 1.163 estimate D2E/DX2 ! ! D317 D(70,71,72,75) -176.6018 estimate D2E/DX2 ! ! D318 D(74,71,72,73) -179.7874 estimate D2E/DX2 ! ! D319 D(74,71,72,75) 2.4479 estimate D2E/DX2 ! ! D320 D(70,71,74,102) -40.1326 estimate D2E/DX2 ! ! D321 D(70,71,74,103) 79.422 estimate D2E/DX2 ! ! D322 D(70,71,74,104) -159.8482 estimate D2E/DX2 ! ! D323 D(72,71,74,102) 140.9692 estimate D2E/DX2 ! ! D324 D(72,71,74,103) -99.4762 estimate D2E/DX2 ! ! D325 D(72,71,74,104) 21.2536 estimate D2E/DX2 ! ! D326 D(71,72,73,56) 178.225 estimate D2E/DX2 ! ! D327 D(71,72,73,69) -1.1131 estimate D2E/DX2 ! ! D328 D(75,72,73,56) -3.9234 estimate D2E/DX2 ! ! D329 D(75,72,73,69) 176.7385 estimate D2E/DX2 ! ! D330 D(71,72,75,24) -62.8004 estimate D2E/DX2 ! ! D331 D(71,72,75,76) 59.3955 estimate D2E/DX2 ! ! D332 D(71,72,75,127) 179.0609 estimate D2E/DX2 ! ! D333 D(73,72,75,24) 119.8378 estimate D2E/DX2 ! ! D334 D(73,72,75,76) -117.9663 estimate D2E/DX2 ! ! D335 D(73,72,75,127) 1.6991 estimate D2E/DX2 ! ! D336 D(24,75,76,113) 63.281 estimate D2E/DX2 ! ! D337 D(24,75,76,114) -177.0509 estimate D2E/DX2 ! ! D338 D(24,75,76,115) -57.6146 estimate D2E/DX2 ! ! D339 D(72,75,76,113) -62.7798 estimate D2E/DX2 ! ! D340 D(72,75,76,114) 56.8883 estimate D2E/DX2 ! ! D341 D(72,75,76,115) 176.3246 estimate D2E/DX2 ! ! D342 D(127,75,76,113) 176.3502 estimate D2E/DX2 ! ! D343 D(127,75,76,114) -63.9817 estimate D2E/DX2 ! ! D344 D(127,75,76,115) 55.4546 estimate D2E/DX2 ! ! D345 D(53,77,78,56) 0.6643 estimate D2E/DX2 ! ! D346 D(53,77,78,79) -179.0647 estimate D2E/DX2 ! ! D347 D(81,77,78,56) -179.5996 estimate D2E/DX2 ! ! D348 D(81,77,78,79) 0.6714 estimate D2E/DX2 ! ! D349 D(53,77,81,57) -0.1216 estimate D2E/DX2 ! ! D350 D(53,77,81,80) 179.3663 estimate D2E/DX2 ! ! D351 D(78,77,81,57) -179.8564 estimate D2E/DX2 ! ! D352 D(78,77,81,80) -0.3685 estimate D2E/DX2 ! ! D353 D(56,78,79,80) 179.5378 estimate D2E/DX2 ! ! D354 D(56,78,79,82) -2.2734 estimate D2E/DX2 ! ! D355 D(77,78,79,80) -0.7308 estimate D2E/DX2 ! ! D356 D(77,78,79,82) 177.458 estimate D2E/DX2 ! ! D357 D(78,79,80,81) 0.468 estimate D2E/DX2 ! ! D358 D(78,79,80,83) 179.3613 estimate D2E/DX2 ! ! D359 D(82,79,80,81) -177.56 estimate D2E/DX2 ! ! D360 D(82,79,80,83) 1.3334 estimate D2E/DX2 ! ! D361 D(78,79,82,99) -52.7429 estimate D2E/DX2 ! ! D362 D(78,79,82,100) 66.9782 estimate D2E/DX2 ! ! D363 D(78,79,82,101) -172.4789 estimate D2E/DX2 ! ! D364 D(80,79,82,99) 124.9771 estimate D2E/DX2 ! ! D365 D(80,79,82,100) -115.3018 estimate D2E/DX2 ! ! D366 D(80,79,82,101) 5.2411 estimate D2E/DX2 ! ! D367 D(79,80,81,57) 179.4112 estimate D2E/DX2 ! ! D368 D(79,80,81,77) -0.0805 estimate D2E/DX2 ! ! D369 D(83,80,81,57) 0.4465 estimate D2E/DX2 ! ! D370 D(83,80,81,77) -179.0452 estimate D2E/DX2 ! ! D371 D(79,80,83,34) -62.7942 estimate D2E/DX2 ! ! D372 D(79,80,83,84) 61.2365 estimate D2E/DX2 ! ! D373 D(79,80,83,126) -179.0601 estimate D2E/DX2 ! ! D374 D(81,80,83,34) 115.9158 estimate D2E/DX2 ! ! D375 D(81,80,83,84) -120.0535 estimate D2E/DX2 ! ! D376 D(81,80,83,126) -0.3501 estimate D2E/DX2 ! ! D377 D(34,83,84,110) 65.0203 estimate D2E/DX2 ! ! D378 D(34,83,84,111) -174.8338 estimate D2E/DX2 ! ! D379 D(34,83,84,112) -55.3674 estimate D2E/DX2 ! ! D380 D(80,83,84,110) -61.488 estimate D2E/DX2 ! ! D381 D(80,83,84,111) 58.6579 estimate D2E/DX2 ! ! D382 D(80,83,84,112) 178.1242 estimate D2E/DX2 ! ! D383 D(126,83,84,110) 177.6998 estimate D2E/DX2 ! ! D384 D(126,83,84,111) -62.1543 estimate D2E/DX2 ! ! D385 D(126,83,84,112) 57.312 estimate D2E/DX2 ! ! D386 D(53,85,86,57) 0.779 estimate D2E/DX2 ! ! D387 D(53,85,86,87) 179.1167 estimate D2E/DX2 ! ! D388 D(89,85,86,57) -177.7965 estimate D2E/DX2 ! ! D389 D(89,85,86,87) 0.5412 estimate D2E/DX2 ! ! D390 D(53,85,89,54) 2.2807 estimate D2E/DX2 ! ! D391 D(53,85,89,88) -178.3361 estimate D2E/DX2 ! ! D392 D(86,85,89,54) -179.1913 estimate D2E/DX2 ! ! D393 D(86,85,89,88) 0.1918 estimate D2E/DX2 ! ! D394 D(57,86,87,88) 177.2451 estimate D2E/DX2 ! ! D395 D(57,86,87,90) -2.1764 estimate D2E/DX2 ! ! D396 D(85,86,87,88) -1.1058 estimate D2E/DX2 ! ! D397 D(85,86,87,90) 179.4728 estimate D2E/DX2 ! ! D398 D(86,87,88,89) 1.1414 estimate D2E/DX2 ! ! D399 D(86,87,88,91) -179.1949 estimate D2E/DX2 ! ! D400 D(90,87,88,89) -179.4736 estimate D2E/DX2 ! ! D401 D(90,87,88,91) 0.1902 estimate D2E/DX2 ! ! D402 D(86,87,90,96) -60.8685 estimate D2E/DX2 ! ! D403 D(86,87,90,97) 59.136 estimate D2E/DX2 ! ! D404 D(86,87,90,98) 179.338 estimate D2E/DX2 ! ! D405 D(88,87,90,96) 119.8452 estimate D2E/DX2 ! ! D406 D(88,87,90,97) -120.1503 estimate D2E/DX2 ! ! D407 D(88,87,90,98) 0.0517 estimate D2E/DX2 ! ! D408 D(87,88,89,54) 178.4952 estimate D2E/DX2 ! ! D409 D(87,88,89,85) -0.8847 estimate D2E/DX2 ! ! D410 D(91,88,89,54) -1.1838 estimate D2E/DX2 ! ! D411 D(91,88,89,85) 179.4363 estimate D2E/DX2 ! ! D412 D(87,88,91,92) -105.7555 estimate D2E/DX2 ! ! D413 D(87,88,91,118) 16.5146 estimate D2E/DX2 ! ! D414 D(87,88,91,119) 132.7074 estimate D2E/DX2 ! ! D415 D(89,88,91,92) 73.8473 estimate D2E/DX2 ! ! D416 D(89,88,91,118) -163.8826 estimate D2E/DX2 ! ! D417 D(89,88,91,119) -47.6898 estimate D2E/DX2 ! ! D418 D(88,91,92,93) -107.8471 estimate D2E/DX2 ! ! D419 D(88,91,92,108) 14.1773 estimate D2E/DX2 ! ! D420 D(88,91,92,109) 131.0049 estimate D2E/DX2 ! ! D421 D(118,91,92,93) 130.2157 estimate D2E/DX2 ! ! D422 D(118,91,92,108) -107.76 estimate D2E/DX2 ! ! D423 D(118,91,92,109) 9.0677 estimate D2E/DX2 ! ! D424 D(119,91,92,93) 14.8085 estimate D2E/DX2 ! ! D425 D(119,91,92,108) 136.8329 estimate D2E/DX2 ! ! D426 D(119,91,92,109) -106.3395 estimate D2E/DX2 ! ! D427 D(91,92,93,94) 10.265 estimate D2E/DX2 ! ! D428 D(91,92,93,95) -171.2456 estimate D2E/DX2 ! ! D429 D(108,92,93,94) -113.8218 estimate D2E/DX2 ! ! D430 D(108,92,93,95) 64.6676 estimate D2E/DX2 ! ! D431 D(109,92,93,94) 133.0639 estimate D2E/DX2 ! ! D432 D(109,92,93,95) -48.4466 estimate D2E/DX2 ! ! D433 D(1,128,130,131) -84.4542 estimate D2E/DX2 ! ! D434 D(1,128,130,132) 36.1107 estimate D2E/DX2 ! ! D435 D(1,128,130,133) 157.5383 estimate D2E/DX2 ! ! D436 D(129,128,130,131) 92.619 estimate D2E/DX2 ! ! D437 D(129,128,130,132) -146.816 estimate D2E/DX2 ! ! D438 D(129,128,130,133) -25.3885 estimate D2E/DX2 ! ! D439 D(17,137,139,140) -103.9138 estimate D2E/DX2 ! ! D440 D(17,137,139,141) 16.9709 estimate D2E/DX2 ! ! D441 D(17,137,139,142) 139.2064 estimate D2E/DX2 ! ! D442 D(138,137,139,140) 73.578 estimate D2E/DX2 ! ! D443 D(138,137,139,141) -165.5373 estimate D2E/DX2 ! ! D444 D(138,137,139,142) -43.3018 estimate D2E/DX2 ! ! D445 D(27,146,148,149) -128.3817 estimate D2E/DX2 ! ! D446 D(27,146,148,150) -6.9956 estimate D2E/DX2 ! ! D447 D(27,146,148,151) 115.1668 estimate D2E/DX2 ! ! D448 D(147,146,148,149) 51.4239 estimate D2E/DX2 ! ! D449 D(147,146,148,150) 172.81 estimate D2E/DX2 ! ! D450 D(147,146,148,151) -65.0276 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 924 maximum allowed number of steps= 924. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 31 22:04:29 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.602924 6.440434 18.330965 2 1 0 22.387183 5.808453 18.205094 3 6 0 21.382876 6.886261 19.705398 4 1 0 20.297776 6.925027 19.845591 5 6 0 21.997642 5.888580 20.726253 6 1 0 23.091120 5.915525 20.635279 7 1 0 21.742067 6.253161 21.724272 8 6 0 21.520334 4.496068 20.497802 9 7 0 22.113562 3.682899 19.542195 10 6 0 21.399232 2.580399 19.570080 11 1 0 21.605716 1.712938 18.962676 12 7 0 20.354018 2.595259 20.497265 13 6 0 20.446297 3.821565 21.072312 14 1 0 19.769860 4.152817 21.843264 15 6 0 21.900993 8.304712 20.015987 16 8 0 21.840711 8.748622 21.155113 17 7 0 13.378795 3.805397 26.194909 18 1 0 13.712465 3.711790 27.147923 19 6 0 14.162800 3.126264 25.173294 20 1 0 14.745257 3.857098 24.605469 21 6 0 15.098173 2.080150 25.806576 22 1 0 14.525523 1.371463 26.414828 23 1 0 15.588671 1.505236 25.016233 24 16 0 16.370563 2.781678 26.920547 25 6 0 13.299213 2.410502 24.119887 26 8 0 13.715636 2.307174 22.964363 27 7 0 11.857881 3.173912 19.990460 28 1 0 12.367929 4.015845 20.225619 29 6 0 12.238414 2.463796 18.778637 30 1 0 11.476067 2.596841 18.003512 31 6 0 13.612648 2.924298 18.266922 32 1 0 14.381745 2.628592 18.985591 33 1 0 13.806663 2.414674 17.318727 34 16 0 13.727984 4.749637 18.037302 35 6 0 12.319637 0.938143 19.002932 36 8 0 11.941925 0.152413 18.136142 37 7 0 12.916370 0.549505 20.164142 38 1 0 13.043115 1.233930 20.907269 39 6 0 12.935695 -0.863006 20.543471 40 1 0 13.075426 -1.434510 19.622899 41 6 0 14.066965 -1.188267 21.542464 42 1 0 13.858806 -0.675462 22.484135 43 1 0 14.018313 -2.266250 21.735785 44 6 0 15.431319 -0.851996 21.048039 45 7 0 16.124397 -1.696255 20.192967 46 6 0 17.273739 -1.100753 20.017007 47 1 0 18.080149 -1.501069 19.421465 48 7 0 17.418055 0.110967 20.728404 49 6 0 16.234345 0.256552 21.359579 50 1 0 15.998101 1.100057 21.986670 51 6 0 11.553489 -1.192383 21.160169 52 8 0 11.339033 -1.124464 22.369442 53 26 0 18.951188 1.272129 20.706991 54 6 0 20.727623 -0.962755 18.801613 55 6 0 20.229288 -0.066437 23.528134 56 6 0 17.213118 3.580125 22.561649 57 6 0 17.596702 2.584162 17.850094 58 7 0 20.229858 -0.187168 21.080542 59 6 0 20.871563 -1.008648 20.167634 60 6 0 21.713311 -1.989883 20.863856 61 6 0 21.576573 -1.725969 22.202518 62 6 0 20.646657 -0.618758 22.303603 63 6 0 22.261222 -2.399707 23.354520 64 6 0 22.571770 -3.018352 20.214315 65 6 0 23.916710 -2.428631 19.670064 66 6 0 25.118021 -3.169136 20.248511 67 8 0 26.232370 -3.025804 19.686957 68 8 0 25.019025 -3.867863 21.292662 69 7 0 18.756461 1.686446 22.663130 70 6 0 19.367697 0.993588 23.692886 71 6 0 18.992484 1.551700 24.984192 72 6 0 18.159412 2.608430 24.721519 73 6 0 18.017637 2.659110 23.261867 74 6 0 19.482439 1.029300 26.301494 75 6 0 17.538054 3.579015 25.695822 76 6 0 18.582654 4.357254 26.515298 77 7 0 17.649559 2.794557 20.287016 78 6 0 17.034975 3.629966 21.194908 79 6 0 16.158303 4.578576 20.515038 80 6 0 16.271985 4.306093 19.177170 81 6 0 17.213031 3.182442 19.070797 82 6 0 15.306148 5.584177 21.228864 83 6 0 15.588511 4.958463 18.005202 84 6 0 15.902656 6.456337 17.854835 85 7 0 19.122081 0.864851 18.707011 86 6 0 18.462013 1.530843 17.682095 87 6 0 18.850244 0.975050 16.387652 88 6 0 19.763350 -0.008385 16.642634 89 6 0 19.898232 -0.055844 18.106186 90 6 0 18.319189 1.450894 15.069791 91 6 0 20.496847 -0.889167 15.672421 92 6 0 19.991879 -2.363280 15.610210 93 6 0 20.942639 -3.391522 16.243902 94 8 0 21.935484 -2.999974 16.928736 95 8 0 20.674102 -4.601423 16.076750 96 1 0 17.231163 1.323825 15.005316 97 1 0 18.533046 2.515033 14.905809 98 1 0 18.762064 0.894217 14.240373 99 1 0 14.685042 5.100844 21.993804 100 1 0 15.918814 6.343096 21.733071 101 1 0 14.635954 6.098427 20.539330 102 1 0 19.515332 -0.065597 26.308717 103 1 0 20.497874 1.385571 26.520876 104 1 0 18.828241 1.341632 27.117718 105 1 0 22.739105 -1.667191 24.016984 106 1 0 21.560023 -2.984906 23.964139 107 1 0 23.046960 -3.072099 22.999605 108 1 0 19.017681 -2.470456 16.102318 109 1 0 19.831272 -2.666566 14.569759 110 1 0 15.572181 7.031639 18.724023 111 1 0 16.983168 6.591581 17.741360 112 1 0 15.402612 6.859618 16.967801 113 1 0 19.184226 3.694275 27.143070 114 1 0 19.260340 4.886587 25.837219 115 1 0 18.095021 5.094409 27.161082 116 1 0 23.939072 -2.463564 18.577981 117 1 0 24.038393 -1.378742 19.965378 118 1 0 20.420943 -0.443749 14.675817 119 1 0 21.561459 -0.912881 15.926256 120 1 0 22.813037 -3.791791 20.946292 121 1 0 22.062537 -3.507441 19.376174 122 1 0 17.170328 2.999180 16.945196 123 1 0 16.666376 4.311400 23.142805 124 1 0 20.641495 -0.517567 24.423452 125 1 0 21.278434 -1.688417 18.203738 126 1 0 15.910767 4.467506 17.084053 127 1 0 16.938827 4.311481 25.149671 128 6 0 20.529621 6.219314 17.490490 129 8 0 19.404940 6.640734 17.733336 130 6 0 20.867444 5.473685 16.209339 131 1 0 21.230559 6.179441 15.452664 132 1 0 21.636158 4.709740 16.362703 133 1 0 19.958074 5.006058 15.826944 134 7 0 22.415114 8.989751 18.961865 135 1 0 22.367384 8.607391 18.029654 136 1 0 22.691386 9.951269 19.100525 137 6 0 12.769899 5.000135 25.857785 138 8 0 12.705557 5.370864 24.693415 139 6 0 12.147511 5.774804 27.004804 140 1 0 11.059363 5.650029 26.969893 141 1 0 12.500033 5.454984 27.990138 142 1 0 12.359870 6.838111 26.868597 143 7 0 12.163887 1.843490 24.572490 144 1 0 11.638613 1.202790 23.981959 145 1 0 11.860859 1.997214 25.523275 146 6 0 10.638794 2.927088 20.571235 147 8 0 9.934452 1.994237 20.200262 148 6 0 10.227572 3.867594 21.689250 149 1 0 9.938781 3.272160 22.559967 150 1 0 11.007951 4.570379 21.990185 151 1 0 9.341741 4.425649 21.367044 152 7 0 10.611778 -1.522443 20.239722 153 1 0 10.787527 -1.263629 19.271603 154 1 0 9.649231 -1.491152 20.554221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0245393 0.0162904 0.0154228 Leave Link 202 at Mon Mar 31 22:04:29 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) General basis read from cards: (5D, 7F) Centers: 3 5 8 10 13 15 19 21 25 29 Centers: 31 35 39 41 44 46 49 51 54 55 Centers: 56 57 59 60 61 62 63 64 65 66 Centers: 70 71 72 73 74 75 76 78 79 80 Centers: 81 82 83 84 86 87 88 89 90 91 Centers: 92 93 128 130 137 139 146 148 1 9 Centers: 12 17 27 37 45 48 58 69 77 85 Centers: 134 143 152 2 4 6 7 11 14 18 Centers: 20 22 23 28 30 32 33 38 40 42 Centers: 43 47 50 96 97 98 99 100 101 102 Centers: 103 104 105 106 107 108 109 110 111 112 Centers: 113 114 115 116 117 118 119 120 121 122 Centers: 123 124 125 126 127 131 132 133 135 136 Centers: 140 141 142 144 145 149 150 151 153 154 Centers: 16 26 36 52 67 68 94 95 129 138 Centers: 147 24 34 6-31G* **** Centers: 53 SDD **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 7 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 16 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 7 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 16 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 8 No pseudopotential on this center. 37 7 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 7 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 7 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 8 No pseudopotential on this center. 53 26 16 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 20.9300000 253.74958800 0.00000000 2 9.4450000 37.92284500 0.00000000 P - F 2 21.7600000 161.03681200 0.00000000 2 9.1780000 27.65129800 0.00000000 D - F 2 25.9000000 -24.43127600 0.00000000 2 8.8350000 -1.43425100 0.00000000 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 7 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 8 No pseudopotential on this center. 68 8 No pseudopotential on this center. 69 7 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 6 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 6 No pseudopotential on this center. 75 6 No pseudopotential on this center. 76 6 No pseudopotential on this center. 77 7 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 6 No pseudopotential on this center. 80 6 No pseudopotential on this center. 81 6 No pseudopotential on this center. 82 6 No pseudopotential on this center. 83 6 No pseudopotential on this center. 84 6 No pseudopotential on this center. 85 7 No pseudopotential on this center. 86 6 No pseudopotential on this center. 87 6 No pseudopotential on this center. 88 6 No pseudopotential on this center. 89 6 No pseudopotential on this center. 90 6 No pseudopotential on this center. 91 6 No pseudopotential on this center. 92 6 No pseudopotential on this center. 93 6 No pseudopotential on this center. 94 8 No pseudopotential on this center. 95 8 No pseudopotential on this center. 96 1 No pseudopotential on this center. 97 1 No pseudopotential on this center. 98 1 No pseudopotential on this center. 99 1 No pseudopotential on this center. 100 1 No pseudopotential on this center. 101 1 No pseudopotential on this center. 102 1 No pseudopotential on this center. 103 1 No pseudopotential on this center. 104 1 No pseudopotential on this center. 105 1 No pseudopotential on this center. 106 1 No pseudopotential on this center. 107 1 No pseudopotential on this center. 108 1 No pseudopotential on this center. 109 1 No pseudopotential on this center. 110 1 No pseudopotential on this center. 111 1 No pseudopotential on this center. 112 1 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 1 No pseudopotential on this center. 116 1 No pseudopotential on this center. 117 1 No pseudopotential on this center. 118 1 No pseudopotential on this center. 119 1 No pseudopotential on this center. 120 1 No pseudopotential on this center. 121 1 No pseudopotential on this center. 122 1 No pseudopotential on this center. 123 1 No pseudopotential on this center. 124 1 No pseudopotential on this center. 125 1 No pseudopotential on this center. 126 1 No pseudopotential on this center. 127 1 No pseudopotential on this center. 128 6 No pseudopotential on this center. 129 8 No pseudopotential on this center. 130 6 No pseudopotential on this center. 131 1 No pseudopotential on this center. 132 1 No pseudopotential on this center. 133 1 No pseudopotential on this center. 134 7 No pseudopotential on this center. 135 1 No pseudopotential on this center. 136 1 No pseudopotential on this center. 137 6 No pseudopotential on this center. 138 8 No pseudopotential on this center. 139 6 No pseudopotential on this center. 140 1 No pseudopotential on this center. 141 1 No pseudopotential on this center. 142 1 No pseudopotential on this center. 143 7 No pseudopotential on this center. 144 1 No pseudopotential on this center. 145 1 No pseudopotential on this center. 146 6 No pseudopotential on this center. 147 8 No pseudopotential on this center. 148 6 No pseudopotential on this center. 149 1 No pseudopotential on this center. 150 1 No pseudopotential on this center. 151 1 No pseudopotential on this center. 152 7 No pseudopotential on this center. 153 1 No pseudopotential on this center. 154 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18686.2708425615 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Mon Mar 31 22:04:29 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74753 LenP2D= 215363. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.23D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1295 1296 1315 1319 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Mon Mar 31 22:04:33 2025, MaxMem= 4026531840 cpu: 59.7 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 31 22:04:33 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.93153953484 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Mon Mar 31 22:04:42 2025, MaxMem= 4026531840 cpu: 154.4 elap: 8.6 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4816.99806074039 DIIS: error= 4.35D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4816.99806074039 IErMin= 1 ErrMin= 4.35D-02 ErrMax= 4.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D+00 BMatP= 3.28D+00 IDIUse=3 WtCom= 5.65D-01 WtEn= 4.35D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 GapD= 0.082 DampG=0.500 DampE=0.250 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=4.59D-03 MaxDP=8.22D-01 OVMax= 9.27D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 5.72D-04 CP: 9.95D-01 E= -4817.71065601963 Delta-E= -0.712595279238 Rises=F Damp=T DIIS: error= 1.58D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4817.71065601963 IErMin= 2 ErrMin= 1.58D-02 ErrMax= 1.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D+00 BMatP= 3.28D+00 IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01 Coeff-Com: -0.669D+00 0.167D+01 Coeff-En: 0.135D-01 0.986D+00 Coeff: -0.561D+00 0.156D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.43D-03 MaxDP=4.03D+00 DE=-7.13D-01 OVMax= 9.89D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.41D-03 CP: 9.67D-01 1.85D+00 E= -4799.65787603970 Delta-E= 18.052779979931 Rises=F Damp=F DIIS: error= 1.43D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4817.71065601963 IErMin= 2 ErrMin= 1.58D-02 ErrMax= 1.43D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D+01 BMatP= 1.21D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.964D+00 0.360D-01 Coeff: 0.000D+00 0.964D+00 0.360D-01 Gap= -0.131 Goal= None Shift= 0.000 RMSDP=8.32D-03 MaxDP=3.99D+00 DE= 1.81D+01 OVMax= 7.52D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.00D-03 CP: 9.65D-01 2.62D+00 4.09D-02 E= -4811.38008697812 Delta-E= -11.722210938424 Rises=F Damp=F DIIS: error= 1.61D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4817.71065601963 IErMin= 2 ErrMin= 1.58D-02 ErrMax= 1.61D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D+01 BMatP= 1.21D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 20 forward-backward iterations Coeff-En: 0.544D+00 0.176D+00 0.961D-02 0.270D+00 Coeff: 0.544D+00 0.176D+00 0.961D-02 0.270D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.70D-03 MaxDP=7.81D-01 DE=-1.17D+01 OVMax= 9.98D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 3.90D-03 CP: 9.56D-01 3.00D+00 6.83D-02 -2.57D-01 E= -4795.73607520355 Delta-E= 15.644011774566 Rises=F Damp=F DIIS: error= 1.25D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4817.71065601963 IErMin= 2 ErrMin= 1.58D-02 ErrMax= 1.25D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D+01 BMatP= 1.21D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.566D+00 0.339D-01 0.728D-04 0.315D+00 0.851D-01 Coeff: 0.566D+00 0.339D-01 0.728D-04 0.315D+00 0.851D-01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.37D-03 MaxDP=6.37D-01 DE= 1.56D+01 OVMax= 9.96D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-03 CP: 9.71D-01 1.27D+00 2.73D-02 4.38D-01 8.46D-02 E= -4818.29617966079 Delta-E= -22.560104457240 Rises=F Damp=F DIIS: error= 5.60D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4818.29617966079 IErMin= 2 ErrMin= 1.58D-02 ErrMax= 5.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D+00 BMatP= 1.21D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.978D-01 0.939D-02 0.000D+00 0.227D+00 0.000D+00 0.666D+00 Coeff: 0.978D-01 0.939D-02 0.000D+00 0.227D+00 0.000D+00 0.666D+00 Gap= -0.099 Goal= None Shift= 0.000 RMSDP=2.16D-03 MaxDP=7.08D-01 DE=-2.26D+01 OVMax= 8.81D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-03 CP: 9.64D-01 2.19D+00 -1.53D-03 2.99D-01 2.17D-02 CP: 5.80D-03 E= -4801.30479357421 Delta-E= 16.991386086582 Rises=F Damp=F DIIS: error= 1.55D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4818.29617966079 IErMin= 2 ErrMin= 1.58D-02 ErrMax= 1.55D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D+01 BMatP= 1.21D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 12 forward-backward iterations Coeff-En: 0.495D-01 0.000D+00 0.000D+00 0.143D+00 0.000D+00 0.714D+00 Coeff-En: 0.933D-01 Coeff: 0.495D-01 0.000D+00 0.000D+00 0.143D+00 0.000D+00 0.714D+00 Coeff: 0.933D-01 Gap= -0.077 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=3.89D-01 DE= 1.70D+01 OVMax= 9.95D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 9.01D-04 CP: 9.73D-01 1.09D+00 1.55D-02 4.72D-01 1.66D-02 CP: 9.91D-02 1.26D-01 E= -4816.98417030622 Delta-E= -15.679376732005 Rises=F Damp=F DIIS: error= 1.14D-01 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -4818.29617966079 IErMin= 2 ErrMin= 1.58D-02 ErrMax= 1.14D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D+00 BMatP= 1.21D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.613D+00 Coeff-En: 0.502D-01 0.337D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.613D+00 Coeff: 0.502D-01 0.337D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.01D-03 MaxDP=2.09D-01 DE=-1.57D+01 OVMax= 6.21D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 7.33D-04 CP: 9.72D-01 1.38D+00 1.53D-02 4.00D-01 4.01D-02 CP: 4.88D-01 2.00D-01 5.03D-01 E= -4818.48038719345 Delta-E= -1.496216887230 Rises=F Damp=F DIIS: error= 5.17D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4818.48038719345 IErMin= 2 ErrMin= 1.58D-02 ErrMax= 5.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D+00 BMatP= 1.21D+00 IDIUse=3 WtCom= 4.83D-01 WtEn= 5.17D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.481D+00 0.820D+00 0.579D-01-0.157D-01-0.229D-01 0.369D+00 Coeff-Com: -0.224D-01 0.162D+00 0.133D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.477D+00 Coeff-En: 0.000D+00 0.213D+00 0.310D+00 Coeff: -0.232D+00 0.396D+00 0.280D-01-0.759D-02-0.110D-01 0.425D+00 Coeff: -0.108D-01 0.188D+00 0.225D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=8.60D-04 MaxDP=2.05D-01 DE=-1.50D+00 OVMax= 7.92D-01 Cycle 10 Pass 1 IDiag 1: RMSU= 4.60D-04 CP: 9.73D-01 1.13D+00 2.08D-02 4.59D-01 4.23D-02 CP: 4.10D-01 5.82D-02 5.74D-01 1.14D-01 E= -4819.41445750367 Delta-E= -0.934070310228 Rises=F Damp=F DIIS: error= 3.15D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.41445750367 IErMin= 2 ErrMin= 1.58D-02 ErrMax= 3.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-01 BMatP= 1.17D+00 IDIUse=3 WtCom= 6.85D-01 WtEn= 3.15D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.189D+00 0.369D+00 0.261D-01-0.105D-01-0.595D-02 0.219D+00 Coeff-Com: -0.441D-02-0.667D-01 0.151D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.274D+00 Coeff-En: 0.000D+00 0.000D+00 0.209D+00 0.517D+00 Coeff: -0.129D+00 0.253D+00 0.179D-01-0.716D-02-0.407D-02 0.236D+00 Coeff: -0.302D-02-0.457D-01 0.169D+00 0.513D+00 Gap= 0.001 Goal= None Shift= 0.000 RMSDP=5.81D-04 MaxDP=1.13D-01 DE=-9.34D-01 OVMax= 5.34D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 5.05D-04 CP: 9.73D-01 1.16D+00 2.05D-02 4.14D-01 5.31D-02 CP: 5.41D-01 9.94D-02 4.12D-01 1.56D-01 6.73D-01 E= -4819.63118274641 Delta-E= -0.216725242739 Rises=F Damp=F DIIS: error= 1.54D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.63118274641 IErMin=11 ErrMin= 1.54D-02 ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 4.63D-01 IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.378D-01 0.136D+00 0.180D-01-0.754D-03-0.234D-02 0.136D+00 Coeff-Com: -0.423D-02-0.918D-01 0.158D+00 0.398D+00 0.290D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.163D+00 Coeff-En: 0.000D+00 0.000D+00 0.138D+00 0.249D+00 0.450D+00 Coeff: -0.319D-01 0.115D+00 0.152D-01-0.638D-03-0.198D-02 0.140D+00 Coeff: -0.358D-02-0.776D-01 0.155D+00 0.375D+00 0.315D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.28D-04 MaxDP=1.79D-01 DE=-2.17D-01 OVMax= 7.71D-01 Cycle 12 Pass 1 IDiag 1: RMSU= 3.76D-04 CP: 9.71D-01 1.31D+00 2.03D-02 4.06D-01 5.05D-02 CP: 5.02D-01 1.83D-01 4.53D-01 8.45D-01 1.20D-01 CP: 1.29D-01 E= -4819.00274558784 Delta-E= 0.628437158572 Rises=F Damp=F DIIS: error= 4.26D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4819.63118274641 IErMin=11 ErrMin= 1.54D-02 ErrMax= 4.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-01 BMatP= 1.10D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.132D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.210D+00 0.457D+00 0.201D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.132D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.210D+00 0.457D+00 0.201D+00 Gap= -0.050 Goal= None Shift= 0.000 RMSDP=8.75D-04 MaxDP=3.11D-01 DE= 6.28D-01 OVMax= 8.97D-01 Cycle 13 Pass 1 IDiag 1: RMSU= 3.33D-04 CP: 9.74D-01 9.75D-01 2.38D-02 3.65D-01 6.23D-02 CP: 6.80D-01 2.88D-02 1.54D-01 1.41D-02 3.81D-01 CP: 1.25D-01 4.68D-01 E= -4818.92089128596 Delta-E= 0.081854301883 Rises=F Damp=F DIIS: error= 4.46D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -4819.63118274641 IErMin=11 ErrMin= 1.54D-02 ErrMax= 4.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D+00 BMatP= 1.10D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.140D+00 0.430D+00 0.209D+00 Coeff-En: 0.221D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.140D+00 0.430D+00 0.209D+00 Coeff: 0.221D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.50D-04 MaxDP=1.65D-01 DE= 8.19D-02 OVMax= 3.00D-01 Cycle 14 Pass 1 IDiag 1: RMSU= 2.25D-04 CP: 9.73D-01 1.13D+00 2.21D-02 4.20D-01 4.81D-02 CP: 5.78D-01 2.73D-02 2.92D-01 1.26D-01 8.38D-01 CP: 1.45D-01 1.34D-01 4.55D-01 E= -4819.66442225439 Delta-E= -0.743530968430 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.66442225439 IErMin=14 ErrMin= 1.01D-02 ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-02 BMatP= 1.10D-01 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.117D+00 0.168D+00 0.134D-02-0.450D-02-0.103D-02-0.144D-02 Coeff-Com: -0.105D-02-0.163D-01-0.841D-01 0.904D-01 0.283D+00 0.231D+00 Coeff-Com: 0.919D-01 0.359D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.302D+00 0.170D+00 Coeff-En: 0.000D+00 0.527D+00 Coeff: -0.105D+00 0.151D+00 0.121D-02-0.405D-02-0.923D-03-0.130D-02 Coeff: -0.939D-03-0.146D-01-0.756D-01 0.812D-01 0.285D+00 0.225D+00 Coeff: 0.825D-01 0.376D+00 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=2.75D-04 MaxDP=2.73D-02 DE=-7.44D-01 OVMax= 2.05D-01 Cycle 15 Pass 1 IDiag 1: RMSU= 1.96D-04 CP: 9.73D-01 1.08D+00 2.21D-02 4.28D-01 4.88D-02 CP: 5.27D-01 3.49D-02 3.63D-01 8.93D-02 8.93D-01 CP: 1.88D-01 1.70D-01 3.26D-01 2.96D-01 E= -4819.68460236734 Delta-E= -0.020180112951 Rises=F Damp=F DIIS: error= 8.91D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.68460236734 IErMin=15 ErrMin= 8.91D-03 ErrMax= 8.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-02 BMatP= 7.35D-02 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.91D-02 EnCoef did 8 forward-backward iterations Coeff-Com: -0.124D+00 0.179D+00-0.298D-02-0.781D-02 0.220D-02 0.328D-01 Coeff-Com: 0.228D-02-0.118D-01-0.192D-01 0.283D-01 0.158D+00 0.122D+00 Coeff-Com: -0.301D-02 0.252D+00 0.391D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.251D+00 0.168D+00 Coeff-En: 0.000D+00 0.320D+00 0.261D+00 Coeff: -0.113D+00 0.163D+00-0.271D-02-0.711D-02 0.201D-02 0.299D-01 Coeff: 0.208D-02-0.108D-01-0.175D-01 0.258D-01 0.167D+00 0.126D+00 Coeff: -0.274D-02 0.258D+00 0.380D+00 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=1.25D-02 DE=-2.02D-02 OVMax= 1.41D-01 Cycle 16 Pass 1 IDiag 1: RMSU= 8.90D-05 CP: 9.73D-01 1.09D+00 2.14D-02 4.20D-01 5.00D-02 CP: 5.62D-01 4.14D-02 3.28D-01 1.18D-01 8.67D-01 CP: 2.09D-01 8.13D-02 3.16D-01 6.25D-01 7.08D-01 E= -4819.70940327104 Delta-E= -0.024800903699 Rises=F Damp=F DIIS: error= 7.95D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.70940327104 IErMin=16 ErrMin= 7.95D-03 ErrMax= 7.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-02 BMatP= 4.88D-02 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.95D-02 EnCoef did 3 forward-backward iterations Coeff-Com: -0.142D+00 0.200D+00-0.355D-02-0.372D-02 0.173D-02 0.275D-01 Coeff-Com: -0.240D-03-0.167D-01-0.151D-01 0.371D-01 0.118D+00 0.107D+00 Coeff-Com: 0.109D-01 0.551D-01 0.182D+00 0.442D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.198D+00 0.160D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.642D+00 Coeff: -0.131D+00 0.184D+00-0.327D-02-0.342D-02 0.160D-02 0.253D-01 Coeff: -0.221D-03-0.153D-01-0.139D-01 0.341D-01 0.124D+00 0.111D+00 Coeff: 0.100D-01 0.507D-01 0.168D+00 0.458D+00 Gap= 0.004 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=2.24D-02 DE=-2.48D-02 OVMax= 1.57D-01 Cycle 17 Pass 1 IDiag 1: RMSU= 1.31D-04 CP: 9.73D-01 1.11D+00 2.09D-02 4.22D-01 4.87D-02 CP: 5.55D-01 4.89D-02 3.49D-01 1.57D-01 8.41D-01 CP: 2.06D-01 1.08D-01 2.57D-01 6.12D-01 7.91D-01 CP: 1.21D+00 E= -4819.73703350495 Delta-E= -0.027630233912 Rises=F Damp=F DIIS: error= 5.34D-03 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.73703350495 IErMin=17 ErrMin= 5.34D-03 ErrMax= 5.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 3.52D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-02 EnCoef did 49 forward-backward iterations Coeff-Com: -0.134D+00 0.183D+00-0.260D-02-0.251D-02 0.144D-02 0.174D-01 Coeff-Com: -0.685D-03-0.155D-01-0.166D-01 0.317D-01 0.107D+00 0.874D-01 Coeff-Com: 0.354D-01-0.570D-01-0.687D-02 0.364D+00 0.409D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.169D+00 0.122D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.135D+00 0.574D+00 Coeff: -0.127D+00 0.173D+00-0.246D-02-0.238D-02 0.136D-02 0.165D-01 Coeff: -0.648D-03-0.147D-01-0.157D-01 0.300D-01 0.110D+00 0.893D-01 Coeff: 0.335D-01-0.539D-01-0.650D-02 0.352D+00 0.418D+00 Gap= 0.002 Goal= None Shift= 0.000 RMSDP=4.29D-04 MaxDP=7.46D-02 DE=-2.76D-02 OVMax= 5.24D-01 Cycle 18 Pass 1 IDiag 1: RMSU= 9.58D-05 CP: 9.72D-01 1.21D+00 2.01D-02 4.14D-01 5.01D-02 CP: 5.44D-01 1.18D-01 4.00D-01 4.94D-01 4.84D-01 CP: 1.96D-01 4.60D-01 3.66D-02 4.11D-01 6.24D-01 CP: 2.19D+00 2.40D+00 E= -4819.64159483268 Delta-E= 0.095438672270 Rises=F Damp=F DIIS: error= 1.81D-02 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -4819.73703350495 IErMin=17 ErrMin= 5.34D-03 ErrMax= 1.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 61 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.137D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.181D+00 0.394D+00 0.287D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.137D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.181D+00 0.394D+00 0.287D+00 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=7.83D-04 MaxDP=1.79D-01 DE= 9.54D-02 OVMax= 8.46D-01 Cycle 19 Pass 1 IDiag 1: RMSU= 4.48D-04 CP: 9.71D-01 1.29D+00 1.92D-02 3.97D-01 6.01D-02 CP: 5.77D-01 1.90D-01 3.84D-01 2.44D-01 4.05D-01 CP: 9.43D-01 3.12D-01 -4.77D-02 -1.85D-01 -6.27D-01 CP: -2.24D-01 2.60D-01 1.61D-01 E= -4819.06463768524 Delta-E= 0.576957147445 Rises=F Damp=F DIIS: error= 1.96D-02 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -4819.73703350495 IErMin=17 ErrMin= 5.34D-03 ErrMax= 1.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.496D-02 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.142D+00 0.508D+00 0.273D+00 Coeff-En: 0.719D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.496D-02 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.142D+00 0.508D+00 0.273D+00 Coeff: 0.719D-01 Gap= -0.002 Goal= None Shift= 0.000 RMSDP=5.81D-04 MaxDP=1.47D-01 DE= 5.77D-01 OVMax= 6.15D-01 Cycle 20 Pass 1 IDiag 1: RMSU= 1.71D-04 CP: 9.73D-01 1.16D+00 2.04D-02 4.01D-01 5.85D-02 CP: 6.14D-01 1.02D-01 3.33D-01 2.15D-01 6.12D-01 CP: 7.95D-01 1.85D-01 1.24D-01 1.69D-01 1.10D-01 CP: 1.46D+00 1.33D+00 6.46D-01 4.13D-02 E= -4819.70584853357 Delta-E= -0.641210848335 Rises=F Damp=F DIIS: error= 7.84D-03 at cycle 20 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -4819.73703350495 IErMin=17 ErrMin= 5.34D-03 ErrMax= 7.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-02 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.805D-01 0.100D+00-0.437D-03 0.746D-03 0.418D-03-0.423D-02 Coeff-Com: -0.146D-02-0.580D-02-0.891D-02 0.154D-01 0.463D-02-0.142D-01 Coeff-Com: 0.467D-01-0.196D+00-0.214D+00 0.289D+00 0.761D+00 0.177D+00 Coeff-Com: 0.165D-01 0.113D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.923D-03 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.531D+00 0.244D+00 Coeff-En: 0.206D-01 0.204D+00 Coeff: -0.762D-01 0.949D-01-0.413D-03 0.706D-03 0.396D-03-0.400D-02 Coeff: -0.138D-02-0.549D-02-0.844D-02 0.146D-01 0.439D-02-0.134D-01 Coeff: 0.442D-01-0.185D+00-0.203D+00 0.273D+00 0.749D+00 0.181D+00 Coeff: 0.167D-01 0.118D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=5.61D-04 MaxDP=1.04D-01 DE=-6.41D-01 OVMax= 5.99D-01 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.40058130659 Delta-E= 0.305267226981 Rises=F Damp=F DIIS: error= 2.74D-02 at cycle 21 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -4819.73703350495 IErMin=16 ErrMin= 5.34D-03 ErrMax= 2.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.388D-15 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.801D-02 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.524D+00 0.803D-01 0.000D+00 Coeff-En: 0.309D+00 0.790D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.801D-02 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.524D+00 0.803D-01 0.000D+00 Coeff: 0.309D+00 0.790D-01 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=4.94D-04 MaxDP=1.04D-01 DE= 3.05D-01 OVMax= 6.01D-01 Cycle 22 Pass 1 IDiag 1: RMSU= 4.94D-04 CP: 9.99D-01 E= -4819.41666591584 Delta-E= -0.016084609255 Rises=F Damp=F DIIS: error= 2.78D-02 at cycle 22 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -4819.73703350495 IErMin=16 ErrMin= 5.34D-03 ErrMax= 2.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.535D-03 0.278D-02 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.136D+00 0.522D+00 0.262D+00 0.737D-01 Coeff-En: 0.232D-02 0.999D-04 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.535D-03 0.278D-02 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.136D+00 0.522D+00 0.262D+00 0.737D-01 Coeff: 0.232D-02 0.999D-04 Gap= 0.004 Goal= None Shift= 0.000 RMSDP=4.47D-04 MaxDP=1.15D-01 DE=-1.61D-02 OVMax= 3.56D-01 Cycle 23 Pass 1 IDiag 1: RMSU= 4.32D-04 CP: 9.99D-01 7.68D-01 E= -4819.69024549667 Delta-E= -0.273579580829 Rises=F Damp=F DIIS: error= 6.31D-03 at cycle 23 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -4819.73703350495 IErMin=16 ErrMin= 5.34D-03 ErrMax= 6.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-02 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.857D-01 0.108D+00-0.330D-03 0.199D-03-0.225D-02-0.122D-02 Coeff-Com: -0.597D-02-0.106D-01 0.123D-01-0.128D-01-0.173D-01 0.485D-01 Coeff-Com: -0.207D+00-0.212D+00 0.303D+00 0.776D+00 0.165D+00 0.302D-03 Coeff-Com: 0.235D-01 0.118D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.338D-02 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.553D+00 0.215D+00 0.000D+00 Coeff-En: 0.243D-01 0.204D+00 Coeff: -0.811D-01 0.102D+00-0.313D-03 0.189D-03-0.213D-02-0.116D-02 Coeff: -0.565D-02-0.100D-01 0.116D-01-0.121D-01-0.162D-01 0.459D-01 Coeff: -0.196D+00-0.201D+00 0.287D+00 0.764D+00 0.168D+00 0.285D-03 Coeff: 0.235D-01 0.123D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=5.76D-04 MaxDP=1.05D-01 DE=-2.74D-01 OVMax= 5.99D-01 Cycle 24 Pass 1 IDiag 1: RMSU= 9.25D-06 CP: 1.00D+00 7.52D-03 -9.35D-03 E= -4819.39129386020 Delta-E= 0.298951636472 Rises=F Damp=F DIIS: error= 2.78D-02 at cycle 24 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -4819.73703350495 IErMin=15 ErrMin= 5.34D-03 ErrMax= 2.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.761D-15 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.231D-02 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.563D+00 0.987D-01 0.000D+00 0.000D+00 Coeff-En: 0.264D+00 0.714D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.231D-02 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.563D+00 0.987D-01 0.000D+00 0.000D+00 Coeff: 0.264D+00 0.714D-01 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=1.86D-04 MaxDP=3.09D-02 DE= 2.99D-01 OVMax= 2.13D-01 Cycle 25 Pass 1 IDiag 1: RMSU= 7.98D-05 CP: 1.00D+00 3.46D-01 -2.38D-02 2.41D+00 E= -4819.48087774347 Delta-E= -0.089583883266 Rises=F Damp=F DIIS: error= 2.19D-02 at cycle 25 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -4819.73703350495 IErMin=15 ErrMin= 5.34D-03 ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.657D-03 0.982D-03 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.139D+00 0.517D+00 0.264D+00 0.719D-01 0.293D-02 Coeff-En: 0.213D-02 0.597D-03 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.657D-03 0.982D-03 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.139D+00 0.517D+00 0.264D+00 0.719D-01 0.293D-02 Coeff: 0.213D-02 0.597D-03 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=4.95D-04 MaxDP=9.99D-02 DE=-8.96D-02 OVMax= 5.29D-01 Cycle 26 Pass 1 IDiag 1: RMSU= 8.12D-06 CP: 9.99D-01 7.51D-01 1.01D+00 -3.83D-01 3.85D-02 E= -4819.69376906880 Delta-E= -0.212891325333 Rises=F Damp=F DIIS: error= 6.65D-03 at cycle 26 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -4819.73703350495 IErMin=15 ErrMin= 5.34D-03 ErrMax= 6.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-02 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.723D-01 0.911D-01 0.395D-03-0.191D-02-0.134D-02-0.566D-02 Coeff-Com: -0.936D-02 0.115D-01-0.264D-01-0.240D-01 0.369D-01-0.201D+00 Coeff-Com: -0.207D+00 0.263D+00 0.815D+00 0.110D+00-0.616D-02 0.222D-01 Coeff-Com: 0.551D-01 0.149D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.218D-02 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.559D+00 0.186D+00 0.000D+00 0.230D-01 Coeff-En: 0.255D-01 0.205D+00 Coeff: -0.684D-01 0.863D-01 0.374D-03-0.181D-02-0.127D-02-0.536D-02 Coeff: -0.886D-02 0.109D-01-0.250D-01-0.226D-01 0.350D-01-0.190D+00 Coeff: -0.196D+00 0.249D+00 0.801D+00 0.114D+00-0.583D-02 0.223D-01 Coeff: 0.535D-01 0.152D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=5.61D-04 MaxDP=1.05D-01 DE=-2.13D-01 OVMax= 6.18D-01 Cycle 27 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 5.00D-02 -1.25D-02 2.61D+00 1.24D-01 CP: 2.07D-01 E= -4819.39588949492 Delta-E= 0.297879573878 Rises=F Damp=F DIIS: error= 2.74D-02 at cycle 27 NSaved= 20. NSaved=20 IEnMin=14 EnMin= -4819.73703350495 IErMin=14 ErrMin= 5.34D-03 ErrMax= 2.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.336D-15 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.348D-02 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.557D+00 0.950D-01 0.000D+00 0.000D+00 0.189D-02 Coeff-En: 0.271D+00 0.720D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.348D-02 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.557D+00 0.950D-01 0.000D+00 0.000D+00 0.189D-02 Coeff: 0.271D+00 0.720D-01 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=2.19D-04 MaxDP=3.73D-02 DE= 2.98D-01 OVMax= 2.58D-01 Cycle 28 Pass 1 IDiag 1: RMSU= 9.60D-06 CP: 1.00D+00 4.66D-01 -2.78D-02 2.33D+00 1.05D+00 CP: 1.21D-01 -4.17D-02 E= -4819.49444448699 Delta-E= -0.098554992073 Rises=F Damp=F DIIS: error= 2.18D-02 at cycle 28 NSaved= 20. NSaved=20 IEnMin=14 EnMin= -4819.73703350495 IErMin=14 ErrMin= 5.34D-03 ErrMax= 2.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.147D-03 0.922D-03 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.139D+00 0.518D+00 0.262D+00 0.713D-01 0.389D-02 0.118D-02 Coeff-En: 0.149D-02 0.107D-02 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.147D-03 0.922D-03 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.139D+00 0.518D+00 0.262D+00 0.713D-01 0.389D-02 0.118D-02 Coeff: 0.149D-02 0.107D-02 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=4.78D-04 MaxDP=1.03D-01 DE=-9.86D-02 OVMax= 5.05D-01 Cycle 29 Pass 1 IDiag 1: RMSU= 1.73D-06 CP: 9.99D-01 7.56D-01 1.01D+00 -8.53D-02 1.93D-02 CP: 5.27D-01 2.22D-02 -1.83D-02 E= -4819.69131610704 Delta-E= -0.196871620043 Rises=F Damp=F DIIS: error= 6.54D-03 at cycle 29 NSaved= 20. NSaved=20 IEnMin=14 EnMin= -4819.73703350495 IErMin=14 ErrMin= 5.34D-03 ErrMax= 6.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-02 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.741D-01 0.924D-01-0.731D-03-0.918D-03-0.538D-02-0.101D-01 Coeff-Com: 0.883D-02-0.214D-01-0.179D-01 0.375D-01-0.186D+00-0.185D+00 Coeff-Com: 0.262D+00 0.773D+00 0.147D+00-0.218D-02-0.124D-01-0.220D+00 Coeff-Com: 0.277D+00 0.138D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.161D-02 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.576D+00 0.141D+00 0.000D+00 0.573D-04 0.987D-04 Coeff-En: 0.790D-01 0.203D+00 Coeff: -0.701D-01 0.875D-01-0.692D-03-0.869D-03-0.509D-02-0.959D-02 Coeff: 0.836D-02-0.202D-01-0.168D-01 0.355D-01-0.176D+00-0.175D+00 Coeff: 0.248D+00 0.763D+00 0.147D+00-0.207D-02-0.117D-01-0.208D+00 Coeff: 0.266D+00 0.141D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=5.41D-04 MaxDP=9.98D-02 DE=-1.97D-01 OVMax= 5.64D-01 Cycle 30 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 6.10D-02 4.27D-02 -2.56D-01 2.43D-01 CP: 1.16D+00 2.29D+00 1.70D-03 -7.90D-01 E= -4819.45005527470 Delta-E= 0.241260832336 Rises=F Damp=F DIIS: error= 2.54D-02 at cycle 30 NSaved= 20. NSaved=20 IEnMin=13 EnMin= -4819.73703350495 IErMin=13 ErrMin= 5.34D-03 ErrMax= 2.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.195D-14 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.322D-02 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.558D+00 0.900D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.266D+00 0.823D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.322D-02 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.558D+00 0.900D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.266D+00 0.823D-01 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=3.57D-02 DE= 2.41D-01 OVMax= 2.26D-01 Cycle 31 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 4.44D-01 -2.91D-02 2.26D+00 1.07D+00 CP: -3.48D-02 -7.08D-01 1.13D+00 8.10D-01 -2.32D-01 E= -4819.49139499644 Delta-E= -0.041339721734 Rises=F Damp=F DIIS: error= 2.16D-02 at cycle 31 NSaved= 20. NSaved=20 IEnMin=13 EnMin= -4819.73703350495 IErMin=13 ErrMin= 5.34D-03 ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.213D-03 0.880D-03 0.000D+00 0.000D+00 0.000D+00 0.139D+00 Coeff-En: 0.519D+00 0.260D+00 0.696D-01 0.640D-02 0.246D-02 0.000D+00 Coeff-En: 0.404D-03 0.124D-02 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.213D-03 0.880D-03 0.000D+00 0.000D+00 0.000D+00 0.139D+00 Coeff: 0.519D+00 0.260D+00 0.696D-01 0.640D-02 0.246D-02 0.000D+00 Coeff: 0.404D-03 0.124D-02 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=4.82D-04 MaxDP=1.02D-01 DE=-4.13D-02 OVMax= 5.11D-01 Cycle 32 Pass 1 IDiag 1: RMSU= 5.40D-07 CP: 9.99D-01 7.56D-01 1.01D+00 1.31D-01 1.69D-02 CP: 3.57D-01 6.50D-02 -5.58D-02 2.20D+00 1.34D-03 CP: 1.45D-01 E= -4819.68977386293 Delta-E= -0.198378866491 Rises=F Damp=F DIIS: error= 6.62D-03 at cycle 32 NSaved= 20. NSaved=20 IEnMin=13 EnMin= -4819.73703350495 IErMin=13 ErrMin= 5.34D-03 ErrMax= 6.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-02 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.709D-01 0.892D-01-0.252D-02-0.678D-02-0.130D-01 0.994D-02 Coeff-Com: -0.278D-01-0.779D-02 0.383D-01-0.179D+00-0.177D+00 0.270D+00 Coeff-Com: 0.736D+00 0.174D+00 0.296D-02-0.554D-01-0.490D+00 0.904D+00 Coeff-Com: -0.336D+00 0.142D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.141D-02 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.581D+00 0.134D+00 0.000D+00 0.239D-04 0.207D-04 0.372D-01 Coeff-En: 0.474D-01 0.199D+00 Coeff: -0.671D-01 0.844D-01-0.239D-02-0.642D-02-0.123D-01 0.941D-02 Coeff: -0.263D-01-0.730D-02 0.362D-01-0.170D+00-0.168D+00 0.255D+00 Coeff: 0.728D+00 0.172D+00 0.280D-02-0.525D-01-0.464D+00 0.857D+00 Coeff: -0.316D+00 0.145D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=5.33D-04 MaxDP=9.53D-02 DE=-1.98D-01 OVMax= 5.30D-01 Cycle 33 Pass 1 IDiag 1: RMSU= 5.23D-06 CP: 1.00D+00 6.36D-02 6.73D-02 -1.51D+00 3.06D-01 CP: 1.39D+00 1.80D+00 3.67D-01 3.85D-01 1.09D+00 CP: 1.23D+00 -6.99D-02 E= -4819.47379384943 Delta-E= 0.215980013494 Rises=F Damp=F DIIS: error= 2.46D-02 at cycle 33 NSaved= 20. NSaved=20 IEnMin=12 EnMin= -4819.73703350495 IErMin=12 ErrMin= 5.34D-03 ErrMax= 2.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.375D-15 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.294D-02 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.560D+00 Coeff-En: 0.867D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.263D+00 0.878D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.294D-02 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.560D+00 Coeff: 0.867D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.263D+00 0.878D-01 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=4.23D-02 DE= 2.16D-01 OVMax= 2.60D-01 Cycle 34 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 5.07D-01 -3.05D-02 2.55D+00 1.06D+00 CP: 2.06D-01 -1.81D-01 9.25D-01 4.68D-01 -9.75D-02 CP: 5.55D-01 2.17D+00 -1.87D-01 E= -4819.49714847276 Delta-E= -0.023354623328 Rises=F Damp=F DIIS: error= 2.20D-02 at cycle 34 NSaved= 20. NSaved=20 IEnMin=12 EnMin= -4819.73703350495 IErMin=12 ErrMin= 5.34D-03 ErrMax= 2.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.778D-03 Coeff-En: 0.139D-03 0.000D+00 0.000D+00 0.000D+00 0.146D+00 0.531D+00 Coeff-En: 0.197D+00 0.670D-01 0.679D-02 0.243D-02 0.000D+00 0.000D+00 Coeff-En: 0.441D-01 0.474D-02 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.778D-03 Coeff: 0.139D-03 0.000D+00 0.000D+00 0.000D+00 0.146D+00 0.531D+00 Coeff: 0.197D+00 0.670D-01 0.679D-02 0.243D-02 0.000D+00 0.000D+00 Coeff: 0.441D-01 0.474D-02 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=4.75D-04 MaxDP=9.88D-02 DE=-2.34D-02 OVMax= 4.97D-01 Cycle 35 Pass 1 IDiag 1: RMSU= 2.70D-06 CP: 9.98D-01 7.81D-01 1.00D+00 9.03D-01 -5.72D-02 CP: -1.30D+00 1.11D-01 -1.50D-01 3.00D+00 3.72D-02 CP: -1.28D-02 1.53D+00 -1.09D-01 -1.65D-02 E= -4819.68213585218 Delta-E= -0.184987379416 Rises=F Damp=F DIIS: error= 7.05D-03 at cycle 35 NSaved= 20. NSaved=20 IEnMin=12 EnMin= -4819.73703350495 IErMin=12 ErrMin= 5.34D-03 ErrMax= 7.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-02 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-02 EnCoef did 24 forward-backward iterations Coeff-Com: -0.748D-01 0.933D-01 0.111D-03-0.119D-01 0.809D-04-0.168D-01 Coeff-Com: -0.121D-01 0.370D-01-0.171D+00-0.181D+00 0.267D+00 0.746D+00 Coeff-Com: 0.197D+00 0.626D-02-0.870D-01-0.218D+00-0.555D+00-0.282D+00 Coeff-Com: 0.114D+01 0.122D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.581D+00 Coeff-En: 0.162D+00 0.000D+00 0.000D+00 0.751D-04 0.000D+00 0.445D-04 Coeff-En: 0.650D-01 0.192D+00 Coeff: -0.709D-01 0.883D-01 0.105D-03-0.113D-01 0.766D-04-0.159D-01 Coeff: -0.115D-01 0.350D-01-0.162D+00-0.171D+00 0.253D+00 0.737D+00 Coeff: 0.195D+00 0.593D-02-0.824D-01-0.206D+00-0.525D+00-0.267D+00 Coeff: 0.108D+01 0.126D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=5.64D-04 MaxDP=1.02D-01 DE=-1.85D-01 OVMax= 5.64D-01 Cycle 36 Pass 1 IDiag 1: RMSU= 3.95D-06 CP: 1.00D+00 2.73D-02 2.33D-02 2.79D-01 1.23D-01 CP: 6.47D-01 9.42D-01 -2.07D-01 4.71D-01 4.45D-01 CP: 1.05D+00 -4.42D-01 8.17D-01 8.16D-01 -6.98D-01 E= -4819.42715348724 Delta-E= 0.254982364935 Rises=F Damp=F DIIS: error= 2.66D-02 at cycle 36 NSaved= 20. NSaved=20 IEnMin=11 EnMin= -4819.73703350495 IErMin=11 ErrMin= 5.34D-03 ErrMax= 2.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Rare condition: small coef for last iteration: 0.555D-15 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.577D+00 0.101D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.246D+00 0.761D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.577D+00 0.101D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.246D+00 0.761D-01 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=1.92D-04 MaxDP=3.37D-02 DE= 2.55D-01 OVMax= 2.11D-01 Cycle 37 Pass 1 IDiag 1: RMSU= 4.55D-06 CP: 1.00D+00 3.76D-01 -3.26D-02 3.00D+00 1.03D+00 CP: -1.02D-01 -8.58D-01 5.39D-02 2.14D+00 -5.14D-01 CP: 2.14D+00 3.00D+00 -6.98D-04 1.85D+00 -7.44D-01 CP: -8.66D-02 E= -4819.47957532893 Delta-E= -0.052421841687 Rises=F Damp=F DIIS: error= 2.20D-02 at cycle 37 NSaved= 20. NSaved=20 IEnMin=11 EnMin= -4819.73703350495 IErMin=11 ErrMin= 5.34D-03 ErrMax= 2.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.605D-03 0.867D-03 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.139D+00 0.518D+00 0.263D+00 Coeff-En: 0.717D-01 0.253D-02 0.145D-02 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.593D-03 0.206D-02 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.605D-03 0.867D-03 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.139D+00 0.518D+00 0.263D+00 Coeff: 0.717D-01 0.253D-02 0.145D-02 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.593D-03 0.206D-02 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=4.95D-04 MaxDP=9.93D-02 DE=-5.24D-02 OVMax= 5.35D-01 Cycle 38 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 9.99D-01 7.55D-01 1.01D+00 -2.20D-01 2.26D-02 CP: 6.91D-01 5.19D-03 -1.23D-02 3.96D-01 -1.65D-03 CP: -8.95D-02 -3.60D-01 -1.24D-02 5.08D-03 4.02D-02 CP: 4.73D-03 -4.34D-04 E= -4819.69227446608 Delta-E= -0.212699137148 Rises=F Damp=F DIIS: error= 6.55D-03 at cycle 38 NSaved= 20. NSaved=20 IEnMin=11 EnMin= -4819.73703350495 IErMin=11 ErrMin= 5.34D-03 ErrMax= 6.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-02 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.250D-02 0.840D-03-0.616D-02 0.589D-02-0.854D-01-0.157D-01 Coeff-Com: -0.105D-01-0.116D+00-0.148D+00 0.104D+00 0.814D+00 0.200D+00 Coeff-Com: 0.234D-02-0.558D-01-0.179D+01 0.322D+01-0.206D+01-0.750D+00 Coeff-Com: 0.147D+01 0.220D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.174D-02 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.577D+00 0.139D+00 Coeff-En: 0.000D+00 0.123D-03 0.192D-03 0.385D-04 0.000D+00 0.635D-01 Coeff-En: 0.166D-01 0.202D+00 Coeff: -0.236D-02 0.795D-03-0.583D-02 0.558D-02-0.809D-01-0.147D-01 Coeff: -0.995D-02-0.110D+00-0.140D+00 0.989D-01 0.802D+00 0.197D+00 Coeff: 0.221D-02-0.528D-01-0.169D+01 0.305D+01-0.195D+01-0.706D+00 Coeff: 0.140D+01 0.219D+00 Gap= 0.007 Goal= None Shift= 0.000 RMSDP=4.98D-04 MaxDP=9.31D-02 DE=-2.13D-01 OVMax= 4.13D-01 Cycle 39 Pass 1 IDiag 1: RMSU= 4.02D-05 CP: 1.00D+00 2.92D-01 1.19D-02 3.00D+00 7.03D-01 CP: 3.38D-01 1.81D+00 2.18D-01 3.00D+00 -6.00D-01 CP: 3.00D+00 3.00D+00 3.00D+00 1.69D+00 1.23D+00 CP: 5.43D-01 3.00D+00 -3.00D+00 E= -4819.46599228651 Delta-E= 0.226282179570 Rises=F Damp=F DIIS: error= 2.43D-02 at cycle 39 NSaved= 20. NSaved=20 IEnMin=10 EnMin= -4819.73703350495 IErMin=10 ErrMin= 5.34D-03 ErrMax= 2.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.142D-02 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.575D+00 0.144D+00 0.000D+00 Coeff-En: 0.100D-03 0.156D-03 0.313D-04 0.000D+00 0.731D-01 0.364D-04 Coeff-En: 0.201D+00 0.464D-02 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.142D-02 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.575D+00 0.144D+00 0.000D+00 Coeff: 0.100D-03 0.156D-03 0.313D-04 0.000D+00 0.731D-01 0.364D-04 Coeff: 0.201D+00 0.464D-02 Gap= 0.004 Goal= None Shift= 0.000 RMSDP=4.21D-04 MaxDP=8.71D-02 DE= 2.26D-01 OVMax= 5.02D-01 Cycle 40 Pass 1 IDiag 1: RMSU= 7.19D-05 CP: 9.99D-01 7.75D-01 6.72D-01 -3.00D+00 6.01D-01 CP: 3.00D+00 5.58D-03 4.19D-02 -3.00D+00 1.18D+00 CP: 2.71D-01 3.00D+00 6.69D-01 3.47D-01 -1.50D+00 CP: -1.09D+00 -3.00D+00 3.00D+00 -1.34D+00 E= -4819.73019561458 Delta-E= -0.264203328068 Rises=F Damp=F DIIS: error= 6.57D-03 at cycle 40 NSaved= 20. NSaved=20 IEnMin=10 EnMin= -4819.73703350495 IErMin=10 ErrMin= 5.34D-03 ErrMax= 6.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-02 EnCoef did 100 forward-backward iterations Coeff-Com: 0.354D-02 0.365D-02 0.144D-02-0.975D-01 0.124D-01-0.634D-02 Coeff-Com: -0.963D-01-0.803D-01 0.120D+00 0.531D+00 0.190D+00 0.719D-02 Coeff-Com: -0.115D+00-0.327D+01 0.844D+01-0.157D+01-0.527D+01 0.140D+01 Coeff-Com: 0.233D+00 0.567D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.365D-02 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.516D+00 0.157D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.624D-04 0.323D+00 Coeff: 0.335D-02 0.346D-02 0.136D-02-0.923D-01 0.119D-01-0.600D-02 Coeff: -0.912D-01-0.760D-01 0.113D+00 0.531D+00 0.188D+00 0.681D-02 Coeff: -0.108D+00-0.310D+01 0.799D+01-0.149D+01-0.499D+01 0.133D+01 Coeff: 0.220D+00 0.554D+00 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=3.97D-02 DE=-2.64D-01 OVMax= 2.35D-01 Cycle 41 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.64883816348 Delta-E= 0.081357451090 Rises=F Damp=F DIIS: error= 1.72D-02 at cycle 41 NSaved= 20. NSaved=20 IEnMin= 9 EnMin= -4819.73703350495 IErMin= 9 ErrMin= 5.34D-03 ErrMax= 1.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.429D-15 Coeff-En: 0.000D+00 0.000D+00 0.358D-01 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.211D-01 0.636D+00 0.133D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.174D+00 Coeff: 0.000D+00 0.000D+00 0.358D-01 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.211D-01 0.636D+00 0.133D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.174D+00 Gap= 0.003 Goal= None Shift= 0.000 RMSDP=4.58D-04 MaxDP=8.63D-02 DE= 8.14D-02 OVMax= 4.30D-01 Cycle 42 Pass 1 IDiag 1: RMSU= 4.58D-04 CP: 9.99D-01 E= -4819.42763517796 Delta-E= 0.221202985529 Rises=F Damp=F DIIS: error= 1.83D-02 at cycle 42 NSaved= 20. NSaved=20 IEnMin= 9 EnMin= -4819.73703350495 IErMin= 9 ErrMin= 5.34D-03 ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.956D-02 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.151D+00 0.504D+00 0.203D-01 0.335D-02 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.487D-04 Coeff-En: 0.309D+00 0.270D-02 Coeff: 0.000D+00 0.000D+00 0.956D-02 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.151D+00 0.504D+00 0.203D-01 0.335D-02 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.487D-04 Coeff: 0.309D+00 0.270D-02 Gap= -0.001 Goal= None Shift= 0.000 RMSDP=6.06D-04 MaxDP=1.19D-01 DE= 2.21D-01 OVMax= 7.28D-01 Cycle 43 Pass 1 IDiag 1: RMSU= 4.19D-04 CP: 9.99D-01 4.43D-02 E= -4819.69033337023 Delta-E= -0.262698192269 Rises=F Damp=F DIIS: error= 1.53D-02 at cycle 43 NSaved= 20. NSaved=20 IEnMin= 9 EnMin= -4819.73703350495 IErMin= 9 ErrMin= 5.34D-03 ErrMax= 1.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.113D-02 0.200D-02 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.567D+00 0.241D+00 0.673D-03 0.102D-02 Coeff-En: 0.000D+00 0.433D-04 0.000D+00 0.413D-04 0.209D-03 0.416D-02 Coeff-En: 0.104D+00 0.780D-01 Coeff: 0.000D+00 0.000D+00 0.113D-02 0.200D-02 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.567D+00 0.241D+00 0.673D-03 0.102D-02 Coeff: 0.000D+00 0.433D-04 0.000D+00 0.413D-04 0.209D-03 0.416D-02 Coeff: 0.104D+00 0.780D-01 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=4.30D-04 MaxDP=9.99D-02 DE=-2.63D-01 OVMax= 4.90D-01 Cycle 44 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 1.00D+00 4.65D-01 1.31D-01 E= -4819.67018651369 Delta-E= 0.020146856539 Rises=F Damp=F DIIS: error= 1.33D-02 at cycle 44 NSaved= 20. NSaved=20 IEnMin= 9 EnMin= -4819.73703350495 IErMin= 9 ErrMin= 5.34D-03 ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-02 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.334D-03 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.476D+00 0.186D+00 0.000D+00 0.408D-02 Coeff-En: 0.743D-03 0.000D+00 0.593D-03 0.000D+00 0.679D-03 0.172D-02 Coeff-En: 0.125D+00 0.205D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.334D-03 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.476D+00 0.186D+00 0.000D+00 0.408D-02 Coeff: 0.743D-03 0.000D+00 0.593D-03 0.000D+00 0.679D-03 0.172D-02 Coeff: 0.125D+00 0.205D+00 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=3.35D-04 MaxDP=6.34D-02 DE= 2.01D-02 OVMax= 4.05D-01 Cycle 45 Pass 1 IDiag 1: RMSU= 6.30D-05 CP: 9.99D-01 -9.10D-03 7.06D-01 5.49D-01 E= -4819.76463355563 Delta-E= -0.094447041945 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 45 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76463355563 IErMin=20 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-03 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 EnCoef did 100 forward-backward iterations Coeff-Com: 0.838D-02 0.690D-03-0.656D-02-0.262D-01-0.967D-02-0.375D-01 Coeff-Com: -0.336D-01-0.231D-01 0.338D+00 0.551D-01 0.572D-02-0.432D-01 Coeff-Com: -0.639D-01-0.206D-01 0.847D-01 0.318D+00-0.297D+00 0.183D-01 Coeff-Com: 0.583D-01 0.674D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.123D+00 0.000D+00 0.000D+00 0.692D-03 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.883D-01 0.788D+00 Coeff: 0.822D-02 0.677D-03-0.644D-02-0.257D-01-0.949D-02-0.367D-01 Coeff: -0.330D-01-0.227D-01 0.334D+00 0.541D-01 0.561D-02-0.423D-01 Coeff: -0.627D-01-0.202D-01 0.830D-01 0.311D+00-0.291D+00 0.179D-01 Coeff: 0.589D-01 0.677D+00 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=4.35D-02 DE=-9.44D-02 OVMax= 2.04D-01 Cycle 46 Pass 1 IDiag 1: RMSU= 2.72D-05 CP: 1.00D+00 -1.14D-02 2.26D-01 3.92D-01 5.28D-01 E= -4819.71603911155 Delta-E= 0.048594444084 Rises=F Damp=F DIIS: error= 1.19D-02 at cycle 46 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.76463355563 IErMin=19 ErrMin= 1.95D-03 ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-02 BMatP= 2.46D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.170D+00 0.000D+00 0.000D+00 0.605D-03 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.646D-01 Coeff-En: 0.696D+00 0.682D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.170D+00 0.000D+00 0.000D+00 0.605D-03 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.646D-01 Coeff: 0.696D+00 0.682D-01 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.51D-04 MaxDP=4.43D-02 DE= 4.86D-02 OVMax= 2.98D-01 Cycle 47 Pass 1 IDiag 1: RMSU= 8.35D-05 CP: 9.99D-01 2.72D-01 4.99D-01 1.55D+00 1.60D+00 CP: -1.49D-02 E= -4819.73875415719 Delta-E= -0.022715045641 Rises=F Damp=F DIIS: error= 7.13D-03 at cycle 47 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.73875415719 IErMin= 8 ErrMin= 5.34D-03 ErrMax= 7.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-02 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 EnCoef did 100 forward-backward iterations Coeff-Com: 0.122D-01-0.117D+00 0.339D-01 0.160D-02-0.702D-01-0.554D-01 Coeff-Com: 0.226D+00 0.365D+00-0.100D+00 0.158D-01 0.829D-03-0.208D+01 Coeff-Com: 0.575D+01-0.247D+01-0.365D+01 0.231D+01-0.129D+00-0.872D-02 Coeff-Com: 0.899D+00 0.648D-01 Coeff-En: 0.000D+00 0.000D+00 0.710D-03 0.275D-02 0.000D+00 0.000D+00 Coeff-En: 0.153D+00 0.386D+00 0.185D-02 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.149D-03 Coeff-En: 0.445D+00 0.983D-02 Coeff: 0.120D-01-0.114D+00 0.333D-01 0.162D-02-0.688D-01-0.543D-01 Coeff: 0.225D+00 0.366D+00-0.983D-01 0.155D-01 0.812D-03-0.204D+01 Coeff: 0.564D+01-0.242D+01-0.358D+01 0.227D+01-0.126D+00-0.855D-02 Coeff: 0.890D+00 0.637D-01 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.80D-04 MaxDP=4.44D-02 DE=-2.27D-02 OVMax= 3.28D-01 Cycle 48 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 6.04D-02 9.58D-02 3.01D-01 1.34D-01 CP: 3.97D-01 -3.50D-02 E= -4819.69147308415 Delta-E= 0.047281073035 Rises=F Damp=F DIIS: error= 1.41D-02 at cycle 48 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.73875415719 IErMin= 7 ErrMin= 5.34D-03 ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-02 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.546D-03 0.000D+00 0.000D+00 0.179D+00 Coeff-En: 0.362D+00 0.142D-02 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.114D-03 0.447D+00 Coeff-En: 0.756D-02 0.212D-02 Coeff: 0.000D+00 0.000D+00 0.546D-03 0.000D+00 0.000D+00 0.179D+00 Coeff: 0.362D+00 0.142D-02 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.114D-03 0.447D+00 Coeff: 0.756D-02 0.212D-02 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=1.22D-01 DE= 4.73D-02 OVMax= 4.05D-01 Cycle 49 Pass 1 IDiag 1: RMSU= 3.38D-05 CP: 9.99D-01 1.82D-01 1.09D+00 3.42D-01 -3.85D-02 CP: -9.61D-01 5.40D-01 2.70D-01 E= -4819.65731894894 Delta-E= 0.034154135217 Rises=F Damp=F DIIS: error= 1.84D-02 at cycle 49 NSaved= 20. NSaved=20 IEnMin= 7 EnMin= -4819.73703350495 IErMin= 7 ErrMin= 5.34D-03 ErrMax= 1.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-01 BMatP= 1.44D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.366D-03 0.000D+00 0.000D+00 0.182D-02 Coeff-En: 0.441D+00 0.954D-03 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.768D-04 0.443D+00 Coeff-En: 0.539D-03 0.111D+00 Coeff: 0.000D+00 0.000D+00 0.366D-03 0.000D+00 0.000D+00 0.182D-02 Coeff: 0.441D+00 0.954D-03 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.768D-04 0.443D+00 Coeff: 0.539D-03 0.111D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=5.51D-02 DE= 3.42D-02 OVMax= 9.80D-02 Cycle 50 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 9.99D-01 1.62D-01 8.49D-01 9.92D-01 9.89D-01 CP: -1.12D+00 4.42D-01 -8.90D-02 5.98D-01 E= -4819.75146875802 Delta-E= -0.094149809087 Rises=F Damp=F DIIS: error= 5.43D-03 at cycle 50 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.75146875802 IErMin= 7 ErrMin= 5.34D-03 ErrMax= 5.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-02 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 EnCoef did 37 forward-backward iterations Coeff-Com: -0.647D-02 0.261D-01 0.164D-01-0.103D-01-0.148D-01-0.128D+00 Coeff-Com: 0.258D+00-0.879D-01 0.885D-02-0.250D-02 0.133D+01-0.270D+01 Coeff-Com: 0.112D+01 0.118D+01-0.866D+00-0.191D+00-0.171D+00 0.718D+00 Coeff-Com: -0.330D-01 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.134D+00 0.216D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.328D+00 Coeff-En: 0.000D+00 0.517D+00 Coeff: -0.634D-02 0.256D-01 0.161D-01-0.101D-01-0.145D-01-0.126D+00 Coeff: 0.256D+00-0.857D-01 0.868D-02-0.245D-02 0.130D+01-0.264D+01 Coeff: 0.110D+01 0.116D+01-0.849D+00-0.187D+00-0.167D+00 0.710D+00 Coeff: -0.324D-01 0.550D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=3.22D-02 DE=-9.41D-02 OVMax= 1.69D-01 Cycle 51 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 1.21D-02 5.48D-01 7.32D-01 1.07D+00 CP: 6.02D-01 1.28D-01 2.04D-01 3.54D-02 1.99D-02 E= -4819.76337227023 Delta-E= -0.011903512204 Rises=F Damp=F DIIS: error= 3.09D-03 at cycle 51 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76337227023 IErMin=20 ErrMin= 3.09D-03 ErrMax= 3.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-03 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 Coeff-Com: -0.283D-02 0.968D-02-0.230D-01-0.288D-01-0.827D-01 0.232D+00 Coeff-Com: -0.512D-01 0.217D-02 0.950D-02 0.813D+00-0.159D+01 0.473D+00 Coeff-Com: 0.760D+00-0.398D+00-0.111D+00-0.762D-01 0.285D+00-0.106D-01 Coeff-Com: 0.359D+00 0.435D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.319D+00 0.681D+00 Coeff: -0.277D-02 0.949D-02-0.226D-01-0.282D-01-0.811D-01 0.227D+00 Coeff: -0.502D-01 0.212D-02 0.932D-02 0.797D+00-0.156D+01 0.463D+00 Coeff: 0.745D+00-0.390D+00-0.109D+00-0.747D-01 0.279D+00-0.104D-01 Coeff: 0.358D+00 0.440D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.10D-03 DE=-1.19D-02 OVMax= 1.23D-02 Cycle 52 Pass 1 IDiag 1: RMSU= 7.51D-06 CP: 1.00D+00 1.26D-02 5.20D-01 7.21D-01 1.03D+00 CP: 6.24D-01 1.09D-01 1.50D-01 5.27D-02 3.65D-02 CP: 6.45D-01 E= -4819.76170459106 Delta-E= 0.001667679167 Rises=F Damp=F DIIS: error= 3.81D-03 at cycle 52 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.76337227023 IErMin=19 ErrMin= 3.09D-03 ErrMax= 3.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-03 BMatP= 4.02D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.224D-02 0.780D-02-0.612D-02-0.588D-02-0.278D-01 0.105D+00 Coeff-Com: -0.478D-01 0.148D-01 0.452D+00-0.924D+00 0.228D+00 0.483D+00 Coeff-Com: -0.215D+00-0.326D-01-0.269D-01-0.116D+00 0.844D-02 0.158D+00 Coeff-Com: 0.318D+00 0.629D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.272D-02 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.361D+00 Coeff-En: 0.000D+00 0.636D+00 Coeff: -0.224D-02 0.780D-02-0.612D-02-0.588D-02-0.278D-01 0.105D+00 Coeff: -0.478D-01 0.148D-01 0.452D+00-0.924D+00 0.228D+00 0.483D+00 Coeff: -0.215D+00-0.326D-01-0.269D-01-0.116D+00 0.844D-02 0.158D+00 Coeff: 0.318D+00 0.629D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=4.83D-03 DE= 1.67D-03 OVMax= 2.22D-02 Cycle 53 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 9.99D-01 2.18D-02 5.69D-01 7.61D-01 1.11D+00 CP: 4.89D-01 1.59D-01 2.53D-01 7.88D-02 3.46D-02 CP: 8.87D-01 9.37D-01 E= -4819.76502308983 Delta-E= -0.003318498773 Rises=F Damp=F DIIS: error= 2.39D-03 at cycle 53 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76502308983 IErMin=20 ErrMin= 2.39D-03 ErrMax= 2.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-03 BMatP= 4.02D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 Coeff-Com: 0.364D-02 0.484D-02 0.692D-02 0.134D-01 0.150D-01-0.345D-01 Coeff-Com: 0.147D-01 0.897D-01-0.243D+00-0.254D-01 0.179D+00-0.398D-02 Coeff-Com: 0.153D-01-0.158D-02-0.267D+00 0.172D-01 0.255D-01 0.146D+00 Coeff-Com: 0.464D+00 0.581D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.258D+00 0.000D+00 Coeff-En: 0.000D+00 0.742D+00 Coeff: 0.357D-02 0.475D-02 0.679D-02 0.132D-01 0.147D-01-0.338D-01 Coeff: 0.144D-01 0.879D-01-0.238D+00-0.249D-01 0.175D+00-0.390D-02 Coeff: 0.150D-01-0.155D-02-0.262D+00 0.169D-01 0.300D-01 0.143D+00 Coeff: 0.455D+00 0.584D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=5.00D-03 DE=-3.32D-03 OVMax= 2.62D-02 Cycle 54 Pass 1 IDiag 1: RMSU= 2.95D-06 CP: 9.99D-01 3.61D-02 6.19D-01 8.10D-01 1.18D+00 CP: 3.64D-01 2.30D-01 2.72D-01 1.21D-01 1.09D-01 CP: 1.08D+00 1.06D+00 1.21D+00 E= -4819.76693430805 Delta-E= -0.001911218220 Rises=F Damp=F DIIS: error= 9.98D-04 at cycle 54 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76693430805 IErMin=20 ErrMin= 9.98D-04 ErrMax= 9.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-04 BMatP= 2.35D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.98D-03 Coeff-Com: -0.161D-02 0.270D-02 0.442D-02 0.220D-01-0.258D-01-0.137D-01 Coeff-Com: 0.547D-01-0.227D+00 0.517D-01 0.174D+00-0.555D-01 0.181D-01 Coeff-Com: 0.113D-01-0.107D+00 0.590D-02-0.850D-02-0.522D-01-0.754D-01 Coeff-Com: 0.205D+00 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.114D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.886D+00 Coeff: -0.159D-02 0.268D-02 0.438D-02 0.218D-01-0.255D-01-0.136D-01 Coeff: 0.541D-01-0.225D+00 0.512D-01 0.172D+00-0.550D-01 0.179D-01 Coeff: 0.112D-01-0.105D+00 0.585D-02-0.728D-02-0.517D-01-0.747D-01 Coeff: 0.203D+00 0.101D+01 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=4.65D-03 DE=-1.91D-03 OVMax= 2.54D-02 Cycle 55 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 9.99D-01 5.61D-02 6.57D-01 8.64D-01 1.23D+00 CP: 2.25D-01 2.99D-01 3.13D-01 1.87D-01 2.18D-01 CP: 1.22D+00 1.15D+00 1.68D+00 1.40D+00 E= -4819.76735099194 Delta-E= -0.000416683888 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 55 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76735099194 IErMin=20 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 4.47D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.475D-03-0.317D-03-0.445D-03 0.733D-02-0.995D-02-0.622D-02 Coeff-Com: 0.689D-01-0.194D+00 0.628D-01 0.109D+00-0.429D-01 0.183D-02 Coeff-Com: -0.846D-02 0.221D-02 0.856D-02-0.245D-01-0.984D-01 0.540D-02 Coeff-Com: 0.671D+00 0.449D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.139D+00 0.861D+00 Coeff: -0.474D-03-0.316D-03-0.444D-03 0.731D-02-0.993D-02-0.621D-02 Coeff: 0.688D-01-0.194D+00 0.627D-01 0.108D+00-0.428D-01 0.182D-02 Coeff: -0.845D-02 0.220D-02 0.854D-02-0.245D-01-0.982D-01 0.539D-02 Coeff: 0.670D+00 0.450D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=4.56D-04 DE=-4.17D-04 OVMax= 3.26D-03 Cycle 56 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 9.99D-01 5.35D-02 6.53D-01 8.55D-01 1.22D+00 CP: 2.46D-01 2.88D-01 3.36D-01 1.79D-01 2.28D-01 CP: 1.22D+00 1.19D+00 1.69D+00 1.45D+00 9.17D-01 E= -4819.76736651397 Delta-E= -0.000015522026 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 56 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76736651397 IErMin=20 ErrMin= 7.24D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-03-0.891D-04-0.197D-03 0.475D-02-0.808D-02-0.170D-02 Coeff-Com: 0.128D-01-0.545D-01 0.131D-01 0.300D-01 0.161D-02-0.586D-02 Coeff-Com: 0.252D-02-0.164D-02-0.160D-01-0.566D-01 0.114D-01 0.359D+00 Coeff-Com: 0.280D+00 0.431D+00 Coeff: -0.382D-03-0.891D-04-0.197D-03 0.475D-02-0.808D-02-0.170D-02 Coeff: 0.128D-01-0.545D-01 0.131D-01 0.300D-01 0.161D-02-0.586D-02 Coeff: 0.252D-02-0.164D-02-0.160D-01-0.566D-01 0.114D-01 0.359D+00 Coeff: 0.280D+00 0.431D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.93D-04 DE=-1.55D-05 OVMax= 7.63D-04 Cycle 57 Pass 1 IDiag 1: RMSU= 6.00D-07 CP: 9.99D-01 5.23D-02 6.53D-01 8.52D-01 1.22D+00 CP: 2.48D-01 2.87D-01 3.35D-01 1.76D-01 2.28D-01 CP: 1.23D+00 1.23D+00 1.77D+00 1.48D+00 9.89D-01 CP: 1.09D+00 E= -4819.76736833720 Delta-E= -0.000001823235 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 57 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76736833720 IErMin=20 ErrMin= 4.36D-05 ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-07 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03-0.295D-03-0.833D-03-0.138D-02 0.811D-03 0.138D-02 Coeff-Com: 0.798D-03 0.478D-02-0.782D-02-0.184D-02 0.107D-01 0.170D-02 Coeff-Com: -0.666D-02 0.107D-01 0.201D-01 0.910D-02-0.202D+00-0.104D+00 Coeff-Com: 0.244D+00 0.102D+01 Coeff: 0.412D-03-0.295D-03-0.833D-03-0.138D-02 0.811D-03 0.138D-02 Coeff: 0.798D-03 0.478D-02-0.782D-02-0.184D-02 0.107D-01 0.170D-02 Coeff: -0.666D-02 0.107D-01 0.201D-01 0.910D-02-0.202D+00-0.104D+00 Coeff: 0.244D+00 0.102D+01 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=5.54D-04 DE=-1.82D-06 OVMax= 2.83D-03 Cycle 58 Pass 1 IDiag 1: RMSU= 4.86D-07 CP: 9.99D-01 4.97D-02 6.49D-01 8.43D-01 1.22D+00 CP: 2.68D-01 2.79D-01 3.53D-01 1.71D-01 2.38D-01 CP: 1.28D+00 1.30D+00 1.83D+00 1.49D+00 1.19D+00 CP: 1.83D+00 1.64D+00 E= -4819.76736767393 Delta-E= 0.000000663276 Rises=F Damp=F DIIS: error= 6.41D-05 at cycle 58 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.76736833720 IErMin=19 ErrMin= 4.36D-05 ErrMax= 6.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 6.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-03 0.281D-04-0.310D-03-0.196D-02 0.117D-02 0.662D-03 Coeff-Com: 0.580D-02-0.765D-02-0.130D-02 0.137D-01 0.638D-05-0.490D-02 Coeff-Com: 0.299D-02 0.857D-02-0.101D-01-0.201D+00-0.117D+00 0.190D-01 Coeff-Com: 0.683D+00 0.609D+00 Coeff: 0.358D-03 0.281D-04-0.310D-03-0.196D-02 0.117D-02 0.662D-03 Coeff: 0.580D-02-0.765D-02-0.130D-02 0.137D-01 0.638D-05-0.490D-02 Coeff: 0.299D-02 0.857D-02-0.101D-01-0.201D+00-0.117D+00 0.190D-01 Coeff: 0.683D+00 0.609D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=5.66D-04 DE= 6.63D-07 OVMax= 1.63D-03 Cycle 59 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 9.99D-01 5.13D-02 6.51D-01 8.48D-01 1.22D+00 CP: 2.65D-01 2.86D-01 3.62D-01 1.76D-01 2.49D-01 CP: 1.30D+00 1.34D+00 1.92D+00 1.55D+00 1.33D+00 CP: 2.21D+00 2.12D+00 1.09D+00 E= -4819.76737012161 Delta-E= -0.000002447687 Rises=F Damp=F DIIS: error= 6.48D-06 at cycle 59 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76737012161 IErMin=20 ErrMin= 6.48D-06 ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-08 BMatP= 6.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-03 0.311D-03 0.573D-04-0.153D-02-0.314D-03 0.764D-03 Coeff-Com: -0.893D-03-0.841D-03 0.953D-02-0.634D-03-0.224D-02-0.477D-02 Coeff-Com: -0.411D-02-0.846D-02-0.104D+00-0.566D-01-0.599D-01 0.248D+00 Coeff-Com: 0.450D+00 0.536D+00 Coeff: 0.413D-03 0.311D-03 0.573D-04-0.153D-02-0.314D-03 0.764D-03 Coeff: -0.893D-03-0.841D-03 0.953D-02-0.634D-03-0.224D-02-0.477D-02 Coeff: -0.411D-02-0.846D-02-0.104D+00-0.566D-01-0.599D-01 0.248D+00 Coeff: 0.450D+00 0.536D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=3.87D-04 DE=-2.45D-06 OVMax= 1.13D-03 Cycle 60 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 9.99D-01 5.23D-02 6.52D-01 8.50D-01 1.22D+00 CP: 2.61D-01 2.89D-01 3.71D-01 1.81D-01 2.58D-01 CP: 1.32D+00 1.36D+00 1.96D+00 1.60D+00 1.43D+00 CP: 2.39D+00 2.38D+00 1.39D+00 1.05D+00 E= -4819.76736887782 Delta-E= 0.000001243792 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 60 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.76737012161 IErMin=19 ErrMin= 6.48D-06 ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 3.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-04 0.732D-04 0.224D-04-0.914D-03 0.121D-02 0.145D-03 Coeff-Com: -0.205D-04 0.398D-03-0.698D-03 0.746D-03-0.352D-03 0.652D-02 Coeff-Com: 0.807D-02-0.448D-01-0.410D-01-0.129D+00-0.652D-01 0.197D+00 Coeff-Com: 0.417D+00 0.651D+00 Coeff: 0.984D-04 0.732D-04 0.224D-04-0.914D-03 0.121D-02 0.145D-03 Coeff: -0.205D-04 0.398D-03-0.698D-03 0.746D-03-0.352D-03 0.652D-02 Coeff: 0.807D-02-0.448D-01-0.410D-01-0.129D+00-0.652D-01 0.197D+00 Coeff: 0.417D+00 0.651D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=8.24D-07 MaxDP=2.18D-04 DE= 1.24D-06 OVMax= 6.15D-04 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB3LYP) = -4819.76736888 A.U. after 61 cycles NFock= 60 Conv=0.82D-06 -V/T= 2.0167 KE= 4.740504498278D+03 PE=-4.874503351386D+04 EE= 2.049849080415D+04 Leave Link 502 at Mon Mar 31 22:30:55 2025, MaxMem= 4026531840 cpu: 28262.9 elap: 1573.3 (Enter /soft/g16.a03/g16/l508.exe) Two-electron integral symmetry not used. Tight linear equation convergence will be used. RB3LYP wavefunction. Quadratic Convergence SCF Method. Line search only if initial step raises energy. Fock matrices will be formed incrementally for 20 cycles. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Iteration 1 EE= -4819.76736992515 Grad=8.135D-04 Max rot= 0.0139 deg. QCNR: CnvC1=8.14D-09 CnvC2=8.14D-08 LinEq1: Iter= 0 NonCon= 1 RMS=3.01D-05 Max=1.75D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.01D-05 Max=4.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.52D-05 Max=3.31D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.53D-04 Max=6.58D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.39D-04 Max=6.83D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.02D-04 Max=6.91D-02 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.38D-04 Max=7.14D-02 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.02D-04 Max=1.13D-01 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.65D-04 Max=8.61D-02 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.91D-04 Max=1.24D-01 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.98D-04 Max=1.80D-01 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.06D-04 Max=7.65D-02 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.22D-04 Max=1.31D-01 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.24D-04 Max=1.50D-01 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.82D-04 Max=1.10D-01 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.62D-04 Max=1.13D-01 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.78D-04 Max=8.75D-02 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.56D-04 Max=1.73D-01 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.58D-04 Max=7.30D-02 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.06D-04 Max=6.28D-02 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.60D-04 Max=6.21D-02 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=4.78D-04 Max=8.55D-02 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.21D-04 Max=4.42D-02 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.45D-04 Max=7.27D-02 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=4.37D-04 Max=8.71D-02 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=3.41D-04 Max=5.96D-02 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=2.92D-04 Max=3.96D-02 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=2.32D-04 Max=3.31D-02 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=1.81D-04 Max=2.61D-02 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.20D-04 Max=1.22D-02 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.09D-04 Max=1.43D-02 NDo= 1 LinEq1: Iter= 31 NonCon= 1 RMS=8.54D-05 Max=1.26D-02 NDo= 1 LinEq1: Iter= 32 NonCon= 1 RMS=7.41D-05 Max=1.18D-02 NDo= 1 LinEq1: Iter= 33 NonCon= 1 RMS=5.50D-05 Max=8.93D-03 NDo= 1 LinEq1: Iter= 34 NonCon= 1 RMS=4.05D-05 Max=4.98D-03 NDo= 1 LinEq1: Iter= 35 NonCon= 1 RMS=3.11D-05 Max=3.13D-03 NDo= 1 LinEq1: Iter= 36 NonCon= 1 RMS=1.96D-05 Max=1.17D-03 NDo= 1 LinEq1: Iter= 37 NonCon= 1 RMS=1.52D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 38 NonCon= 1 RMS=1.15D-05 Max=1.02D-03 NDo= 1 LinEq1: Iter= 39 NonCon= 1 RMS=7.78D-06 Max=7.49D-04 NDo= 1 LinEq1: Iter= 40 NonCon= 1 RMS=6.46D-06 Max=6.21D-04 NDo= 1 LinEq1: Iter= 41 NonCon= 1 RMS=4.82D-06 Max=4.83D-04 NDo= 1 LinEq1: Iter= 42 NonCon= 1 RMS=3.75D-06 Max=4.04D-04 NDo= 1 LinEq1: Iter= 43 NonCon= 1 RMS=2.63D-06 Max=3.17D-04 NDo= 1 LinEq1: Iter= 44 NonCon= 1 RMS=1.95D-06 Max=1.67D-04 NDo= 1 LinEq1: Iter= 45 NonCon= 1 RMS=1.43D-06 Max=1.24D-04 NDo= 1 LinEq1: Iter= 46 NonCon= 1 RMS=9.84D-07 Max=1.02D-04 NDo= 1 LinEq1: Iter= 47 NonCon= 1 RMS=7.53D-07 Max=9.51D-05 NDo= 1 LinEq1: Iter= 48 NonCon= 1 RMS=5.48D-07 Max=8.12D-05 NDo= 1 LinEq1: Iter= 49 NonCon= 1 RMS=4.37D-07 Max=5.97D-05 NDo= 1 LinEq1: Iter= 50 NonCon= 1 RMS=3.26D-07 Max=3.43D-05 NDo= 1 LinEq1: Iter= 51 NonCon= 1 RMS=2.48D-07 Max=2.02D-05 NDo= 1 LinEq1: Iter= 52 NonCon= 1 RMS=1.45D-07 Max=1.14D-05 NDo= 1 LinEq1: Iter= 53 NonCon= 1 RMS=1.07D-07 Max=1.01D-05 NDo= 1 LinEq1: Iter= 54 NonCon= 1 RMS=8.16D-08 Max=9.37D-06 NDo= 1 LinEq1: Iter= 55 NonCon= 1 RMS=4.94D-08 Max=5.71D-06 NDo= 1 LinEq1: Iter= 56 NonCon= 1 RMS=3.62D-08 Max=2.92D-06 NDo= 1 LinEq1: Iter= 57 NonCon= 1 RMS=2.67D-08 Max=1.98D-06 NDo= 1 LinEq1: Iter= 58 NonCon= 1 RMS=1.75D-08 Max=1.53D-06 NDo= 1 LinEq1: Iter= 59 NonCon= 1 RMS=1.19D-08 Max=7.20D-07 NDo= 1 LinEq1: Iter= 60 NonCon= 1 RMS=7.14D-09 Max=9.32D-07 NDo= 1 LinEq1: Iter= 61 NonCon= 1 RMS=4.68D-09 Max=4.68D-07 NDo= 1 LinEq1: Iter= 62 NonCon= 1 RMS=3.35D-09 Max=4.27D-07 NDo= 1 LinEq1: Iter= 63 NonCon= 1 RMS=2.23D-09 Max=1.72D-07 NDo= 1 LinEq1: Iter= 64 NonCon= 1 RMS=1.36D-09 Max=1.27D-07 NDo= 1 LinEq1: Iter= 65 NonCon= 0 RMS=7.81D-10 Max=5.49D-08 NDo= 1 Linear equations converged to 8.135D-09 8.135D-08 after 65 iterations. Angle between quadratic step and gradient= 65.95 degrees. ILin= 1 X=0.000D+00 Y=-4.819767369925D+03 DE= 0.00D+00 F= -7.51D-07 RMSU= 6.64D-07 CP: 1.00D+00 ILin= 2 X=1.000D+00 Y=-4.819767370301D+03 DE=-3.76D-07 Iteration 2 EE= -4819.76737030124 Delta-E= -0.000000376091 Grad=5.654D-07 Max rot= 0.0000 deg. Rotation gradient small -- convergence achieved. SCF Done: E(RB3LYP) = -4819.76737030 a.u. after 2 cycles Convg = 0.5654D-06 67 Fock formations. S**2 = 0.0000 -V/T = 2.0167 Leave Link 508 at Mon Mar 31 23:00:10 2025, MaxMem= 4026531840 cpu: 31265.2 elap: 1755.3 (Enter /soft/g16.a03/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. 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-0.23596 -0.23432 -0.23255 Alpha occ. eigenvalues -- -0.23166 -0.23074 -0.22903 -0.22807 -0.22381 Alpha occ. eigenvalues -- -0.22338 -0.21927 -0.21852 -0.21749 -0.21656 Alpha occ. eigenvalues -- -0.21229 -0.21167 -0.21054 -0.20770 -0.20740 Alpha occ. eigenvalues -- -0.20370 -0.19395 -0.19206 -0.18958 -0.18867 Alpha occ. eigenvalues -- -0.18849 -0.18533 -0.17669 -0.17512 -0.17172 Alpha occ. eigenvalues -- -0.17105 -0.16986 -0.16790 -0.16262 -0.15989 Alpha occ. eigenvalues -- -0.15674 -0.15473 -0.15470 -0.15287 -0.15130 Alpha occ. eigenvalues -- -0.14906 -0.14818 -0.14792 -0.14637 -0.14010 Alpha occ. eigenvalues -- -0.13720 -0.13236 -0.13002 -0.12883 -0.12437 Alpha occ. eigenvalues -- -0.12168 -0.12096 -0.11970 -0.11756 -0.11125 Alpha occ. eigenvalues -- -0.10552 -0.10460 -0.09544 -0.09306 -0.09105 Alpha occ. eigenvalues -- -0.08911 -0.08359 -0.07530 -0.06345 -0.04838 Alpha occ. eigenvalues -- -0.04569 -0.04438 -0.04064 -0.03971 -0.03888 Alpha occ. eigenvalues -- -0.03717 -0.03168 -0.01405 -0.01181 Alpha virt. eigenvalues -- 0.00235 0.07063 0.07420 0.09908 0.11248 Alpha virt. eigenvalues -- 0.12246 0.12953 0.13440 0.13531 0.13866 Alpha virt. eigenvalues -- 0.14172 0.14823 0.15026 0.15151 0.15526 Alpha virt. eigenvalues -- 0.15811 0.16349 0.17345 0.17875 0.18167 Alpha virt. eigenvalues -- 0.18681 0.19057 0.19148 0.19461 0.19997 Alpha virt. eigenvalues -- 0.20463 0.20742 0.21019 0.21260 0.21524 Alpha virt. eigenvalues -- 0.21537 0.21880 0.22057 0.22213 0.22449 Alpha virt. eigenvalues -- 0.22707 0.22850 0.22985 0.23122 0.23250 Alpha virt. eigenvalues -- 0.23559 0.24115 0.24220 0.24403 0.24640 Alpha virt. eigenvalues -- 0.24727 0.24861 0.24894 0.25234 0.25523 Alpha virt. eigenvalues -- 0.25655 0.25801 0.26175 0.26243 0.26363 Alpha virt. eigenvalues -- 0.26540 0.26865 0.26963 0.27185 0.27440 Alpha virt. eigenvalues -- 0.27512 0.27656 0.28017 0.28056 0.28291 Alpha virt. eigenvalues -- 0.28438 0.28461 0.28527 0.28671 0.28870 Alpha virt. eigenvalues -- 0.28995 0.29205 0.29441 0.29589 0.29736 Alpha virt. eigenvalues -- 0.29943 0.30074 0.30335 0.30502 0.30866 Alpha virt. eigenvalues -- 0.31046 0.31177 0.31596 0.32013 0.32101 Alpha virt. eigenvalues -- 0.32212 0.32274 0.32359 0.32500 0.32735 Alpha virt. eigenvalues -- 0.32822 0.32917 0.32952 0.33425 0.33626 Alpha virt. eigenvalues -- 0.33677 0.33788 0.34071 0.34167 0.34488 Alpha virt. eigenvalues -- 0.34510 0.34762 0.34959 0.35052 0.35576 Alpha virt. eigenvalues -- 0.35677 0.35945 0.36556 0.36813 0.36933 Alpha virt. eigenvalues -- 0.37093 0.37183 0.37425 0.37550 0.37875 Alpha virt. eigenvalues -- 0.37921 0.38112 0.38509 0.38689 0.39123 Alpha virt. eigenvalues -- 0.39182 0.39342 0.39511 0.39824 0.40045 Alpha virt. eigenvalues -- 0.40366 0.40662 0.40929 0.41006 0.41254 Alpha virt. eigenvalues -- 0.41779 0.41976 0.42266 0.42320 0.42764 Alpha virt. eigenvalues -- 0.42870 0.43015 0.43241 0.43787 0.43952 Alpha virt. eigenvalues -- 0.44296 0.44504 0.44783 0.45015 0.45110 Alpha virt. eigenvalues -- 0.45392 0.45669 0.46164 0.46386 0.46499 Alpha virt. eigenvalues -- 0.46684 0.47021 0.47290 0.47877 0.48153 Alpha virt. eigenvalues -- 0.48410 0.48783 0.49149 0.49358 0.49922 Alpha virt. eigenvalues -- 0.50052 0.50367 0.50454 0.50675 0.50879 Alpha virt. eigenvalues -- 0.51006 0.51375 0.51708 0.52019 0.52257 Alpha virt. eigenvalues -- 0.52542 0.52730 0.53216 0.53529 0.54286 Alpha virt. eigenvalues -- 0.54656 0.54890 0.55055 0.55469 0.55683 Alpha virt. eigenvalues -- 0.55999 0.56504 0.57086 0.57290 0.57465 Alpha virt. eigenvalues -- 0.57770 0.57895 0.58962 0.59173 0.59409 Alpha virt. eigenvalues -- 0.59797 0.59963 0.60388 0.60708 0.61178 Alpha virt. eigenvalues -- 0.61426 0.61608 0.61817 0.62124 0.62245 Alpha virt. eigenvalues -- 0.62373 0.62650 0.62725 0.62891 0.63259 Alpha virt. eigenvalues -- 0.63347 0.63737 0.63947 0.64096 0.64711 Alpha virt. eigenvalues -- 0.64861 0.65030 0.65299 0.65431 0.65653 Alpha virt. eigenvalues -- 0.65962 0.66133 0.66240 0.66419 0.66672 Alpha virt. eigenvalues -- 0.66871 0.67440 0.67513 0.67753 0.68008 Alpha virt. eigenvalues -- 0.68140 0.68248 0.68660 0.69008 0.69162 Alpha virt. eigenvalues -- 0.69317 0.69478 0.69754 0.70052 0.70227 Alpha virt. eigenvalues -- 0.70848 0.71078 0.71343 0.71410 0.71511 Alpha virt. eigenvalues -- 0.71834 0.72224 0.72331 0.72365 0.72617 Alpha virt. eigenvalues -- 0.72996 0.73376 0.73657 0.73741 0.73770 Alpha virt. eigenvalues -- 0.74184 0.74412 0.74512 0.74968 0.75116 Alpha virt. eigenvalues -- 0.75283 0.75497 0.75652 0.75883 0.76184 Alpha virt. eigenvalues -- 0.76262 0.76331 0.76504 0.76716 0.76936 Alpha virt. eigenvalues -- 0.77200 0.77548 0.78296 0.78392 0.78567 Alpha virt. eigenvalues -- 0.78622 0.78940 0.79035 0.79291 0.79498 Alpha virt. eigenvalues -- 0.79751 0.79856 0.80084 0.80284 0.80390 Alpha virt. eigenvalues -- 0.80634 0.80701 0.80923 0.81163 0.81421 Alpha virt. eigenvalues -- 0.81492 0.81871 0.81987 0.82084 0.82258 Alpha virt. eigenvalues -- 0.82377 0.82744 0.82874 0.83005 0.83122 Alpha virt. eigenvalues -- 0.83272 0.83505 0.83609 0.83735 0.83826 Alpha virt. eigenvalues -- 0.84392 0.84484 0.84658 0.85131 0.85239 Alpha virt. eigenvalues -- 0.85403 0.85467 0.85596 0.85916 0.86129 Alpha virt. eigenvalues -- 0.86422 0.86531 0.86632 0.87032 0.87450 Alpha virt. eigenvalues -- 0.87513 0.87675 0.87852 0.88175 0.88446 Alpha virt. eigenvalues -- 0.88556 0.88725 0.88947 0.89217 0.89708 Alpha virt. eigenvalues -- 0.90062 0.90223 0.90563 0.90828 0.90966 Alpha virt. eigenvalues -- 0.91207 0.91270 0.91575 0.91880 0.92077 Alpha virt. eigenvalues -- 0.92311 0.92651 0.92810 0.93223 0.93428 Alpha virt. eigenvalues -- 0.93596 0.93787 0.93943 0.94086 0.94368 Alpha virt. eigenvalues -- 0.94445 0.94664 0.95018 0.95111 0.95245 Alpha virt. eigenvalues -- 0.95527 0.95563 0.95817 0.96017 0.96114 Alpha virt. eigenvalues -- 0.96407 0.96502 0.96593 0.96749 0.97049 Alpha virt. eigenvalues -- 0.97273 0.97485 0.97581 0.97816 0.97910 Alpha virt. eigenvalues -- 0.98132 0.98474 0.98625 0.98832 0.98919 Alpha virt. eigenvalues -- 0.99070 0.99248 0.99320 0.99407 0.99569 Alpha virt. eigenvalues -- 0.99683 0.99843 0.99949 1.00131 1.00358 Alpha virt. eigenvalues -- 1.00489 1.00760 1.00916 1.01036 1.01303 Alpha virt. eigenvalues -- 1.01398 1.01678 1.01954 1.02101 1.02484 Alpha virt. eigenvalues -- 1.02549 1.02696 1.02985 1.03007 1.03181 Alpha virt. eigenvalues -- 1.03322 1.03488 1.03504 1.03789 1.03978 Alpha virt. eigenvalues -- 1.04051 1.04139 1.04432 1.04478 1.04824 Alpha virt. eigenvalues -- 1.04883 1.05280 1.05443 1.05745 1.06006 Alpha virt. eigenvalues -- 1.06113 1.06545 1.06681 1.07014 1.07063 Alpha virt. eigenvalues -- 1.07187 1.07378 1.07512 1.07914 1.07925 Alpha virt. eigenvalues -- 1.08203 1.08427 1.08536 1.08636 1.08782 Alpha virt. eigenvalues -- 1.08866 1.09297 1.09459 1.09772 1.09936 Alpha virt. eigenvalues -- 1.10340 1.10410 1.10650 1.10873 1.11230 Alpha virt. eigenvalues -- 1.11508 1.11651 1.11884 1.12067 1.12382 Alpha virt. eigenvalues -- 1.12450 1.12782 1.13122 1.13367 1.13762 Alpha virt. eigenvalues -- 1.13968 1.14045 1.14361 1.14614 1.14836 Alpha virt. eigenvalues -- 1.15061 1.15456 1.15623 1.15842 1.16041 Alpha virt. eigenvalues -- 1.16176 1.16459 1.17005 1.17194 1.17639 Alpha virt. eigenvalues -- 1.17789 1.18115 1.18177 1.18393 1.18602 Alpha virt. eigenvalues -- 1.18892 1.19080 1.19237 1.19349 1.19637 Alpha virt. eigenvalues -- 1.19843 1.19903 1.20208 1.20400 1.21001 Alpha virt. eigenvalues -- 1.21158 1.21307 1.21760 1.21867 1.22315 Alpha virt. eigenvalues -- 1.22605 1.22917 1.23620 1.24074 1.24309 Alpha virt. eigenvalues -- 1.24549 1.24706 1.25010 1.25337 1.25789 Alpha virt. eigenvalues -- 1.25999 1.26459 1.26772 1.26939 1.27060 Alpha virt. eigenvalues -- 1.27291 1.27754 1.28165 1.28316 1.28402 Alpha virt. eigenvalues -- 1.28905 1.29522 1.29565 1.29916 1.30241 Alpha virt. eigenvalues -- 1.30368 1.30523 1.31365 1.31566 1.31686 Alpha virt. eigenvalues -- 1.31972 1.32122 1.32594 1.32831 1.33077 Alpha virt. eigenvalues -- 1.33135 1.33305 1.33808 1.33989 1.34486 Alpha virt. eigenvalues -- 1.34811 1.35005 1.35392 1.35765 1.35979 Alpha virt. eigenvalues -- 1.36116 1.36448 1.36886 1.37145 1.37402 Alpha virt. eigenvalues -- 1.37945 1.38172 1.38499 1.38848 1.39288 Alpha virt. eigenvalues -- 1.39446 1.39860 1.40370 1.40848 1.41103 Alpha virt. eigenvalues -- 1.41581 1.42051 1.42406 1.43269 1.43513 Alpha virt. eigenvalues -- 1.43711 1.44235 1.44466 1.45070 1.45656 Alpha virt. eigenvalues -- 1.46131 1.46543 1.46753 1.47522 1.48016 Alpha virt. eigenvalues -- 1.48375 1.48644 1.48926 1.49259 1.49556 Alpha virt. eigenvalues -- 1.50038 1.50142 1.50567 1.50787 1.51202 Alpha virt. eigenvalues -- 1.51621 1.51835 1.52213 1.52458 1.52636 Alpha virt. eigenvalues -- 1.52888 1.52988 1.53283 1.53560 1.53841 Alpha virt. eigenvalues -- 1.54090 1.54378 1.54624 1.54874 1.55244 Alpha virt. eigenvalues -- 1.55390 1.56107 1.56354 1.56711 1.56873 Alpha virt. eigenvalues -- 1.56897 1.57355 1.57739 1.57940 1.58580 Alpha virt. eigenvalues -- 1.58826 1.58973 1.59284 1.59399 1.59577 Alpha virt. eigenvalues -- 1.60146 1.60401 1.60886 1.61472 1.61856 Alpha virt. eigenvalues -- 1.62109 1.62151 1.62993 1.63686 1.63991 Alpha virt. eigenvalues -- 1.64125 1.64289 1.65494 1.65800 1.65972 Alpha virt. eigenvalues -- 1.66376 1.67224 1.67376 1.67689 1.67805 Alpha virt. eigenvalues -- 1.68506 1.68866 1.69342 1.69779 1.70005 Alpha virt. eigenvalues -- 1.70263 1.70580 1.71101 1.71275 1.71873 Alpha virt. eigenvalues -- 1.72263 1.72574 1.73035 1.73821 1.73893 Alpha virt. eigenvalues -- 1.74338 1.74780 1.75784 1.75973 1.76360 Alpha virt. eigenvalues -- 1.76458 1.76961 1.77199 1.77634 1.78439 Alpha virt. eigenvalues -- 1.78491 1.78656 1.79000 1.79335 1.79386 Alpha virt. eigenvalues -- 1.79776 1.80468 1.80671 1.81232 1.81563 Alpha virt. eigenvalues -- 1.81932 1.82830 1.83232 1.83816 1.83931 Alpha virt. eigenvalues -- 1.84281 1.84479 1.84907 1.85227 1.85355 Alpha virt. eigenvalues -- 1.85830 1.86008 1.86228 1.86827 1.87055 Alpha virt. eigenvalues -- 1.87893 1.88135 1.88242 1.88481 1.88664 Alpha virt. eigenvalues -- 1.89195 1.89356 1.89782 1.89946 1.90549 Alpha virt. eigenvalues -- 1.90705 1.90986 1.91479 1.91610 1.91795 Alpha virt. eigenvalues -- 1.91985 1.92188 1.92323 1.92569 1.92743 Alpha virt. eigenvalues -- 1.93142 1.93293 1.93502 1.93884 1.93965 Alpha virt. eigenvalues -- 1.94773 1.94896 1.95211 1.95757 1.96268 Alpha virt. eigenvalues -- 1.96354 1.96705 1.96927 1.97147 1.97764 Alpha virt. eigenvalues -- 1.97898 1.98024 1.98275 1.98732 1.99000 Alpha virt. eigenvalues -- 1.99280 1.99524 1.99625 2.00001 2.00047 Alpha virt. eigenvalues -- 2.00261 2.00387 2.00891 2.01056 2.01541 Alpha virt. eigenvalues -- 2.01705 2.01859 2.02031 2.02566 2.02779 Alpha virt. eigenvalues -- 2.03329 2.03380 2.03614 2.03648 2.04056 Alpha virt. eigenvalues -- 2.04349 2.04429 2.04491 2.04901 2.05197 Alpha virt. eigenvalues -- 2.05433 2.05952 2.06276 2.06491 2.06857 Alpha virt. eigenvalues -- 2.07165 2.07199 2.07371 2.07637 2.07904 Alpha virt. eigenvalues -- 2.08033 2.08126 2.08497 2.08707 2.08877 Alpha virt. eigenvalues -- 2.09050 2.09211 2.09358 2.09660 2.09883 Alpha virt. eigenvalues -- 2.10155 2.10404 2.10720 2.10770 2.11010 Alpha virt. eigenvalues -- 2.11329 2.11582 2.11656 2.11749 2.12036 Alpha virt. eigenvalues -- 2.12301 2.12995 2.13304 2.13558 2.13914 Alpha virt. eigenvalues -- 2.14228 2.14432 2.14712 2.15087 2.15341 Alpha virt. eigenvalues -- 2.15634 2.15846 2.15868 2.16311 2.16398 Alpha virt. eigenvalues -- 2.16697 2.16857 2.16964 2.17351 2.17624 Alpha virt. eigenvalues -- 2.18385 2.18501 2.18729 2.18865 2.19123 Alpha virt. eigenvalues -- 2.19477 2.19778 2.19942 2.20121 2.21030 Alpha virt. eigenvalues -- 2.21164 2.21518 2.21742 2.21988 2.22612 Alpha virt. eigenvalues -- 2.22785 2.23503 2.24262 2.24385 2.24729 Alpha virt. eigenvalues -- 2.25339 2.25818 2.25900 2.26247 2.26651 Alpha virt. eigenvalues -- 2.26748 2.27433 2.27943 2.28269 2.28505 Alpha virt. eigenvalues -- 2.28844 2.29324 2.29499 2.29843 2.30041 Alpha virt. eigenvalues -- 2.30510 2.30676 2.31132 2.31763 2.31786 Alpha virt. eigenvalues -- 2.32073 2.32123 2.32253 2.32896 2.32981 Alpha virt. eigenvalues -- 2.33379 2.33820 2.33944 2.34113 2.34312 Alpha virt. eigenvalues -- 2.34711 2.34966 2.35474 2.35955 2.36293 Alpha virt. eigenvalues -- 2.36615 2.36820 2.37244 2.37570 2.38068 Alpha virt. eigenvalues -- 2.38368 2.38555 2.38770 2.39158 2.39445 Alpha virt. eigenvalues -- 2.39651 2.39894 2.40220 2.40381 2.40449 Alpha virt. eigenvalues -- 2.40775 2.40974 2.41100 2.41561 2.41873 Alpha virt. eigenvalues -- 2.42659 2.42746 2.43547 2.44134 2.44367 Alpha virt. eigenvalues -- 2.44668 2.45163 2.45315 2.45397 2.45670 Alpha virt. eigenvalues -- 2.45988 2.46071 2.46147 2.46989 2.47414 Alpha virt. eigenvalues -- 2.47819 2.48120 2.48621 2.49254 2.49555 Alpha virt. eigenvalues -- 2.49718 2.50251 2.50522 2.50692 2.51016 Alpha virt. eigenvalues -- 2.51454 2.51676 2.52305 2.52631 2.52679 Alpha virt. eigenvalues -- 2.53425 2.53726 2.54505 2.54848 2.55508 Alpha virt. eigenvalues -- 2.55938 2.56099 2.56569 2.57123 2.57258 Alpha virt. eigenvalues -- 2.57393 2.57630 2.58187 2.58547 2.58802 Alpha virt. eigenvalues -- 2.58902 2.59159 2.59336 2.60087 2.60480 Alpha virt. eigenvalues -- 2.60747 2.60958 2.61176 2.61514 2.61660 Alpha virt. eigenvalues -- 2.62010 2.62388 2.62724 2.63223 2.63586 Alpha virt. eigenvalues -- 2.64334 2.64993 2.65760 2.66425 2.66894 Alpha virt. eigenvalues -- 2.67171 2.67518 2.68222 2.68300 2.68838 Alpha virt. eigenvalues -- 2.69072 2.69587 2.70189 2.70484 2.70569 Alpha virt. eigenvalues -- 2.70905 2.71434 2.72170 2.72361 2.72601 Alpha virt. eigenvalues -- 2.72850 2.72938 2.73343 2.73905 2.74546 Alpha virt. eigenvalues -- 2.74645 2.75360 2.75598 2.75953 2.76046 Alpha virt. eigenvalues -- 2.76264 2.76561 2.77098 2.77719 2.78392 Alpha virt. eigenvalues -- 2.78630 2.78770 2.79571 2.80082 2.80261 Alpha virt. eigenvalues -- 2.80678 2.80888 2.81621 2.81954 2.81963 Alpha virt. eigenvalues -- 2.82217 2.82592 2.82720 2.83137 2.83805 Alpha virt. eigenvalues -- 2.84489 2.85651 2.86343 2.87051 2.88323 Alpha virt. eigenvalues -- 2.89067 2.89390 2.90796 2.91485 2.91604 Alpha virt. eigenvalues -- 2.91833 2.92009 2.93519 2.94094 2.95019 Alpha virt. eigenvalues -- 2.95375 2.96447 2.97199 2.98724 2.99374 Alpha virt. eigenvalues -- 3.00055 3.00217 3.00470 3.02044 3.02157 Alpha virt. eigenvalues -- 3.03452 3.03910 3.04739 3.04923 3.05244 Alpha virt. eigenvalues -- 3.06115 3.06536 3.07274 3.08324 3.08973 Alpha virt. eigenvalues -- 3.09309 3.09618 3.10324 3.11072 3.11304 Alpha virt. eigenvalues -- 3.11633 3.11848 3.13023 3.13140 3.13377 Alpha virt. eigenvalues -- 3.13567 3.14179 3.14414 3.15102 3.15659 Alpha virt. eigenvalues -- 3.15998 3.16178 3.16616 3.18008 3.18548 Alpha virt. eigenvalues -- 3.20150 3.20687 3.21360 3.21425 3.22799 Alpha virt. eigenvalues -- 3.23427 3.23997 3.24782 3.24996 3.25966 Alpha virt. eigenvalues -- 3.26497 3.27108 3.28536 3.30181 3.31679 Alpha virt. eigenvalues -- 3.32451 3.33143 3.35431 3.35901 3.36199 Alpha virt. eigenvalues -- 3.37599 3.39994 3.41048 3.51008 3.52661 Alpha virt. eigenvalues -- 3.53160 3.58003 3.58453 4.08789 5.16675 Alpha virt. eigenvalues -- 5.17723 5.18974 5.21297 5.27009 5.27520 Alpha virt. eigenvalues -- 5.28901 40.19730 40.23094 40.29898 56.49619 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.609660 2 H 0.345420 3 C -0.043138 4 H 0.203890 5 C -0.376078 6 H 0.137017 7 H 0.165869 8 C 0.187425 9 N -0.471141 10 C 0.136579 11 H 0.156163 12 N -0.377345 13 C -0.031326 14 H 0.137035 15 C 0.550286 16 O -0.491030 17 N -0.601938 18 H 0.329739 19 C -0.022371 20 H 0.192933 21 C -0.479448 22 H 0.167669 23 H 0.240818 24 S 0.047101 25 C 0.575204 26 O -0.469984 27 N -0.598002 28 H 0.354054 29 C -0.015263 30 H 0.164840 31 C -0.471232 32 H 0.231345 33 H 0.192026 34 S 0.027848 35 C 0.570918 36 O -0.512253 37 N -0.576732 38 H 0.368368 39 C -0.058401 40 H 0.186209 41 C -0.364145 42 H 0.151825 43 H 0.152282 44 C 0.189792 45 N -0.434434 46 C 0.147927 47 H 0.163354 48 N -0.379153 49 C -0.056643 50 H 0.159811 51 C 0.554801 52 O -0.510759 53 Fe 0.574635 54 C -0.299251 55 C -0.306000 56 C -0.305995 57 C -0.313320 58 N -0.512765 59 C 0.257300 60 C 0.050693 61 C 0.064677 62 C 0.295521 63 C -0.562894 64 C -0.369821 65 C -0.373069 66 C 0.508134 67 O -0.502408 68 O -0.518226 69 N -0.508191 70 C 0.305441 71 C 0.068772 72 C 0.038084 73 C 0.266653 74 C -0.549655 75 C -0.337610 76 C -0.448245 77 N -0.486603 78 C 0.275809 79 C 0.073190 80 C 0.039362 81 C 0.304809 82 C -0.562042 83 C -0.325044 84 C -0.475516 85 N -0.491568 86 C 0.305880 87 C 0.060484 88 C 0.047576 89 C 0.225378 90 C -0.545267 91 C -0.346827 92 C -0.360879 93 C 0.509521 94 O -0.523233 95 O -0.527545 96 H 0.153391 97 H 0.141794 98 H 0.154777 99 H 0.177221 100 H 0.149298 101 H 0.159109 102 H 0.158720 103 H 0.153303 104 H 0.163142 105 H 0.139810 106 H 0.135150 107 H 0.211322 108 H 0.155598 109 H 0.122944 110 H 0.147731 111 H 0.218494 112 H 0.131071 113 H 0.160788 114 H 0.174672 115 H 0.137517 116 H 0.189501 117 H 0.144505 118 H 0.104908 119 H 0.178246 120 H 0.163857 121 H 0.191282 122 H 0.116885 123 H 0.110541 124 H 0.118130 125 H 0.247311 126 H 0.171819 127 H 0.171352 128 C 0.550753 129 O -0.461495 130 C -0.550535 131 H 0.149653 132 H 0.188714 133 H 0.186797 134 N -0.746679 135 H 0.342402 136 H 0.321692 137 C 0.543727 138 O -0.453429 139 C -0.540380 140 H 0.177990 141 H 0.147346 142 H 0.184381 143 N -0.745513 144 H 0.372347 145 H 0.334729 146 C 0.551359 147 O -0.482750 148 C -0.545871 149 H 0.170613 150 H 0.178894 151 H 0.162106 152 N -0.739166 153 H 0.370604 154 H 0.319510 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.264240 3 C 0.160752 5 C -0.073191 8 C 0.187425 9 N -0.471141 10 C 0.292742 12 N -0.377345 13 C 0.105708 15 C 0.550286 16 O -0.491030 17 N -0.272199 19 C 0.170561 21 C -0.070961 24 S 0.047101 25 C 0.575204 26 O -0.469984 27 N -0.243948 29 C 0.149577 31 C -0.047861 34 S 0.027848 35 C 0.570918 36 O -0.512253 37 N -0.208364 39 C 0.127809 41 C -0.060037 44 C 0.189792 45 N -0.434434 46 C 0.311281 48 N -0.379153 49 C 0.103168 51 C 0.554801 52 O -0.510759 53 Fe 0.574635 54 C -0.051939 55 C -0.187870 56 C -0.195455 57 C -0.196435 58 N -0.512765 59 C 0.257300 60 C 0.050693 61 C 0.064677 62 C 0.295521 63 C -0.076612 64 C -0.014683 65 C -0.039063 66 C 0.508134 67 O -0.502408 68 O -0.518226 69 N -0.508191 70 C 0.305441 71 C 0.068772 72 C 0.038084 73 C 0.266653 74 C -0.074490 75 C -0.166258 76 C 0.024731 77 N -0.486603 78 C 0.275809 79 C 0.073190 80 C 0.039362 81 C 0.304809 82 C -0.076415 83 C -0.153225 84 C 0.021780 85 N -0.491568 86 C 0.305880 87 C 0.060484 88 C 0.047576 89 C 0.225378 90 C -0.095306 91 C -0.063673 92 C -0.082337 93 C 0.509521 94 O -0.523233 95 O -0.527545 128 C 0.550753 129 O -0.461495 130 C -0.025371 134 N -0.082585 137 C 0.543727 138 O -0.453429 139 C -0.030662 143 N -0.038437 146 C 0.551359 147 O -0.482750 148 C -0.034259 152 N -0.049051 Electronic spatial extent (au): = 1830524.5820 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -196.5782 Y= 11.4762 Z= -185.1200 Tot= 270.2667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4772.8904 YY= -692.4939 ZZ= -4106.1822 XY= 299.2681 XZ= -3829.7484 YZ= 189.4000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1582.3682 YY= 2498.0283 ZZ= -915.6600 XY= 299.2681 XZ= -3829.7484 YZ= 189.4000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -123273.2948 YYY= -3109.1960 ZZZ= -102049.9891 XYY= -12709.5910 XXY= 6727.7304 XXZ= -94316.6965 XZZ= -84388.4649 YZZ= 2259.8998 YYZ= -14242.9802 XYZ= 4933.6710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3238431.3864 YYYY= -46789.6747 ZZZZ= -2726375.8905 XXXY= 149435.3748 XXXZ= -2458542.6308 YYYX= -49688.8734 YYYZ= -68688.2007 ZZZX= -2054175.2425 ZZZY= -3870.6283 XXYY= -251217.7981 XXZZ= -2053901.0767 YYZZ= -305263.8108 XXYZ= 108481.5044 YYXZ= -260804.7323 ZZXY= 66065.6838 N-N= 1.868627084256D+04 E-N=-4.874509990024D+04 KE= 4.740506807202D+03 Leave Link 601 at Mon Mar 31 23:00:10 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.3 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74753 LenP2D= 215363. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Mar 31 23:00:11 2025, MaxMem= 4026531840 cpu: 13.1 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 31 23:00:11 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Mon Mar 31 23:01:30 2025, MaxMem= 4026531840 cpu: 1420.6 elap: 79.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.73398043D+01 4.51507053D+00-7.28318088D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000445431 0.004280313 -0.002635789 2 1 -0.001293443 -0.003013437 0.002002066 3 6 0.002172213 0.002068123 0.002728648 4 1 0.000222622 -0.000659179 0.000502336 5 6 -0.002163803 -0.000640700 -0.001551529 6 1 0.001080194 0.001132667 -0.000009387 7 1 0.000165520 0.000135629 0.000147712 8 6 -0.005141791 -0.006193228 0.003390889 9 7 0.003505090 0.009092651 0.000901622 10 6 -0.013015498 -0.006405227 0.007744242 11 1 -0.000413006 -0.000418349 0.000074234 12 7 0.013386184 -0.001883018 -0.012825817 13 6 0.008732246 0.009264465 -0.001748451 14 1 -0.001003045 -0.000391584 0.000451544 15 6 -0.005066497 -0.009154209 -0.001140823 16 8 0.001483212 0.005404883 0.001132156 17 7 -0.003991118 0.003974061 0.001643151 18 1 0.001382510 -0.000232000 -0.000266238 19 6 0.001495015 -0.001608373 -0.002260880 20 1 0.000055303 -0.000730976 0.000169775 21 6 0.001506447 -0.000223574 -0.000243985 22 1 -0.000665333 0.000155763 0.000220114 23 1 0.001060604 0.001259866 -0.000575709 24 16 -0.002644378 -0.000320118 0.003181191 25 6 0.009954532 0.001178263 -0.011910991 26 8 -0.005089195 -0.001106778 0.005489156 27 7 -0.006127266 0.000260082 0.002171315 28 1 0.001585726 -0.000040734 -0.000112344 29 6 0.002123362 -0.001086680 -0.001249572 30 1 -0.000649103 0.000338982 0.000308896 31 6 0.000002298 0.000505553 0.000698772 32 1 0.000972685 0.000612075 -0.000577308 33 1 0.000430510 -0.000157188 0.000464728 34 16 -0.003648578 -0.000085228 -0.001309261 35 6 0.004387463 0.000811343 0.007148345 36 8 -0.002915665 -0.001586047 -0.003742441 37 7 -0.005484242 0.001368733 -0.001834803 38 1 0.001748716 -0.000185952 -0.000384053 39 6 0.000655237 -0.003046850 0.004954800 40 1 0.000829132 0.000429451 0.000184866 41 6 -0.001159969 0.001289313 -0.003435296 42 1 -0.001018647 0.000818314 0.001003348 43 1 -0.001228510 -0.000307605 0.001079364 44 6 0.009048680 0.007711812 0.001276829 45 7 -0.009320622 -0.001432285 0.003625512 46 6 0.009309010 0.014356921 0.004509523 47 1 0.000261216 0.000464926 0.000047560 48 7 0.001467898 -0.014765425 -0.011378767 49 6 -0.013981567 -0.010775619 0.000800485 50 1 0.000701130 0.001647014 0.000969996 51 6 0.007725943 0.004593365 0.002646387 52 8 -0.003515958 0.000081942 0.000366641 53 26 0.002310203 -0.004414553 0.000158476 54 6 -0.005161481 0.006263629 -0.010362750 55 6 0.011137672 -0.013745091 -0.013192043 56 6 0.006959890 -0.007833945 0.014959840 57 6 -0.006300605 0.007810602 0.007931898 58 7 0.000223761 0.000123452 -0.004733639 59 6 0.001893243 -0.004063746 0.010570806 60 6 -0.005895702 0.004028764 0.000789846 61 6 0.001082495 -0.000567760 -0.005791492 62 6 -0.004977025 0.007739991 0.020341818 63 6 0.000303626 -0.000477288 -0.001499888 64 6 0.003433319 0.002066296 -0.006245860 65 6 -0.005881551 -0.004974499 0.004910140 66 6 0.014315382 -0.005611363 0.005353564 67 8 0.004594210 0.006141905 -0.010391626 68 8 -0.010015939 -0.002334608 0.006921833 69 7 0.006390981 -0.007852446 0.010489919 70 6 -0.011002311 0.013125519 -0.000677843 71 6 0.003474524 -0.004791127 -0.006165099 72 6 -0.004293596 0.002450516 -0.004853714 73 6 -0.011690447 0.013999666 0.000078792 74 6 0.000183360 0.000461924 -0.000197215 75 6 0.006083494 -0.001032481 -0.006048715 76 6 -0.001726801 0.000542056 0.000896924 77 7 -0.004863980 0.008216744 0.009745137 78 6 -0.001697866 0.000250802 -0.014318680 79 6 0.005183617 -0.005600028 0.006601268 80 6 0.003888531 -0.005563432 -0.004924104 81 6 -0.003240352 0.000833958 -0.014533841 82 6 0.000198324 -0.000125105 -0.000068627 83 6 0.005277785 -0.000160953 0.003382383 84 6 -0.001584261 -0.000700534 -0.000745361 85 7 -0.007136434 0.008660753 -0.006483635 86 6 0.007491034 -0.008434869 0.002589747 87 6 -0.000560836 0.002355734 0.004806513 88 6 0.001264105 -0.002015805 0.004115704 89 6 0.008720954 -0.010059036 -0.000921957 90 6 0.000309248 -0.000364287 0.000658481 91 6 -0.002726233 -0.001754726 -0.000138014 92 6 0.000497159 0.005292194 -0.001180146 93 6 0.014305961 -0.015000867 0.012057559 94 8 -0.000798421 0.010511303 -0.003550901 95 8 -0.010340809 -0.002207399 -0.008805313 96 1 -0.000789173 0.000357294 -0.000351616 97 1 -0.000360202 0.001044858 -0.000476454 98 1 0.000542179 -0.000597068 -0.000587977 99 1 -0.000039360 0.000204704 0.000505150 100 1 -0.000200661 0.000616371 0.000670420 101 1 -0.000823037 0.000741902 -0.000407630 102 1 0.000271892 -0.000374604 -0.000064539 103 1 0.000854514 -0.000415341 0.000787006 104 1 -0.000210361 0.000047237 0.001050416 105 1 -0.000444574 0.000663429 0.000945446 106 1 -0.000726088 -0.000286552 0.000981326 107 1 0.000989529 0.000100324 -0.001236960 108 1 -0.000276517 0.000849625 0.000185822 109 1 -0.000245145 -0.000146582 -0.001039590 110 1 0.000059276 -0.000005826 0.000465807 111 1 0.000010216 -0.000846332 0.000390162 112 1 -0.000490124 0.001132607 -0.001027382 113 1 0.000173055 -0.000332865 -0.000255894 114 1 -0.000411198 -0.000745616 -0.000572382 115 1 -0.000117255 0.001166560 0.001190139 116 1 -0.000096848 -0.000458046 -0.000198831 117 1 -0.001443452 0.000902219 -0.000565560 118 1 -0.000557843 0.001406715 -0.001638718 119 1 0.000175366 -0.002050522 0.001035196 120 1 0.001975560 -0.000059488 -0.000250476 121 1 -0.001397882 0.002322845 0.000098419 122 1 -0.000281921 0.000236771 -0.000853461 123 1 -0.000482177 0.000982587 0.001012456 124 1 0.000538559 -0.000368659 0.000189117 125 1 0.000829712 -0.000562091 -0.001006885 126 1 -0.000460260 0.000041807 0.000244846 127 1 0.000029889 -0.000027161 -0.000024914 128 6 0.000442803 -0.000886705 0.002966807 129 8 0.000195787 0.002102362 -0.001969345 130 6 -0.000032956 -0.000489835 -0.000512035 131 1 0.000347067 0.000673324 -0.000354479 132 1 -0.000763200 -0.000367601 0.000625663 133 1 0.000169447 -0.000498494 0.000554756 134 7 0.003210001 0.005387463 -0.002040641 135 1 -0.000764723 -0.001533193 0.000466420 136 1 -0.000092162 -0.000381050 -0.000033924 137 6 0.004099596 -0.005094544 -0.002915396 138 8 -0.003520558 0.002257070 0.001271452 139 6 -0.001009810 0.000805381 0.000741522 140 1 -0.000244125 0.000030493 0.000064867 141 1 0.000204889 -0.000080924 0.000230017 142 1 0.000234083 0.000116875 0.000033136 143 7 -0.010635794 -0.005572554 0.001560164 144 1 0.003490553 0.001361871 -0.000228881 145 1 0.000601838 -0.000396920 -0.000549851 146 6 0.008188174 0.000662120 -0.003646474 147 8 -0.004480764 -0.000532300 0.000669565 148 6 -0.000410325 -0.000050611 0.001350356 149 1 0.000136501 -0.000084523 0.000266537 150 1 0.000836042 0.000190493 0.000334616 151 1 -0.000066499 0.000512276 -0.000051626 152 7 -0.006041487 -0.003440979 -0.002942607 153 1 0.000937722 0.001212162 0.000541564 154 1 0.000385108 0.000581233 0.000002418 ------------------------------------------------------------------- Cartesian Forces: Max 0.020341818 RMS 0.004564210 Leave Link 716 at Mon Mar 31 23:01:30 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026422539 RMS 0.003922663 Search for a local minimum. Step number 1 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39227D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00242 0.00247 0.00251 Eigenvalues --- 0.00253 0.00266 0.00275 0.00278 0.00317 Eigenvalues --- 0.00408 0.00433 0.00443 0.00497 0.00531 Eigenvalues --- 0.00533 0.00646 0.00743 0.00748 0.00767 Eigenvalues --- 0.00774 0.00779 0.00787 0.00799 0.00877 Eigenvalues --- 0.00903 0.00914 0.00953 0.00962 0.01060 Eigenvalues --- 0.01074 0.01080 0.01081 0.01129 0.01156 Eigenvalues --- 0.01184 0.01239 0.01263 0.01291 0.01335 Eigenvalues --- 0.01339 0.01367 0.01390 0.01405 0.01415 Eigenvalues --- 0.01466 0.01508 0.01510 0.01572 0.01573 Eigenvalues --- 0.01586 0.01602 0.01654 0.01674 0.01712 Eigenvalues --- 0.01759 0.01804 0.01855 0.01895 0.01899 Eigenvalues --- 0.01921 0.01929 0.01943 0.01957 0.01972 Eigenvalues --- 0.01988 0.01998 0.02008 0.02012 0.02037 Eigenvalues --- 0.02052 0.02063 0.02072 0.02089 0.02095 Eigenvalues --- 0.02103 0.02171 0.02177 0.02191 0.02211 Eigenvalues --- 0.02219 0.02227 0.02232 0.02244 0.02249 Eigenvalues --- 0.02253 0.02373 0.02388 0.02408 0.02467 Eigenvalues --- 0.02570 0.02617 0.02889 0.03113 0.03190 Eigenvalues --- 0.03587 0.03663 0.03682 0.03845 0.03960 Eigenvalues --- 0.04081 0.04104 0.04140 0.04230 0.04281 Eigenvalues --- 0.04349 0.04403 0.04455 0.04553 0.04698 Eigenvalues --- 0.05007 0.05049 0.05094 0.05189 0.05229 Eigenvalues --- 0.05312 0.05330 0.05339 0.05374 0.05388 Eigenvalues --- 0.05434 0.05504 0.05529 0.05539 0.05577 Eigenvalues --- 0.05616 0.05664 0.05766 0.06004 0.06235 Eigenvalues --- 0.06262 0.06274 0.06325 0.06815 0.06875 Eigenvalues --- 0.06911 0.07003 0.07090 0.07129 0.07155 Eigenvalues --- 0.07159 0.07178 0.07204 0.07229 0.07246 Eigenvalues --- 0.07284 0.07429 0.07515 0.07559 0.07765 Eigenvalues --- 0.08116 0.09001 0.09193 0.09195 0.09334 Eigenvalues --- 0.09516 0.09615 0.09705 0.09710 0.10293 Eigenvalues --- 0.11012 0.11325 0.11623 0.12241 0.12583 Eigenvalues --- 0.12657 0.12756 0.12854 0.13021 0.13080 Eigenvalues --- 0.13376 0.13983 0.14281 0.14308 0.14744 Eigenvalues --- 0.15378 0.15476 0.15811 0.15985 0.15991 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16151 Eigenvalues --- 0.16439 0.16902 0.16957 0.17357 0.17423 Eigenvalues --- 0.17587 0.17768 0.17881 0.18794 0.18974 Eigenvalues --- 0.19104 0.19237 0.19268 0.19350 0.19806 Eigenvalues --- 0.20112 0.20335 0.21193 0.21267 0.21921 Eigenvalues --- 0.21929 0.21957 0.21977 0.21996 0.22045 Eigenvalues --- 0.22109 0.22419 0.22479 0.22483 0.22902 Eigenvalues --- 0.23085 0.23312 0.23346 0.23727 0.23745 Eigenvalues --- 0.23769 0.23791 0.23829 0.23907 0.23983 Eigenvalues --- 0.24206 0.24396 0.24517 0.24911 0.24929 Eigenvalues --- 0.24949 0.24955 0.24963 0.24964 0.24970 Eigenvalues --- 0.24973 0.24975 0.24979 0.24984 0.24986 Eigenvalues --- 0.24989 0.24990 0.24991 0.24992 0.24995 Eigenvalues --- 0.24995 0.24996 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26322 0.26863 0.27300 Eigenvalues --- 0.27739 0.27867 0.28108 0.28367 0.28556 Eigenvalues --- 0.28612 0.28630 0.28683 0.28712 0.28774 Eigenvalues --- 0.29875 0.30334 0.30583 0.30598 0.31441 Eigenvalues --- 0.31557 0.32199 0.32385 0.32439 0.32484 Eigenvalues --- 0.32546 0.33314 0.33366 0.33486 0.33578 Eigenvalues --- 0.33646 0.33876 0.33896 0.33907 0.33934 Eigenvalues --- 0.33950 0.33960 0.33971 0.33981 0.33991 Eigenvalues --- 0.33996 0.34051 0.34062 0.34068 0.34099 Eigenvalues --- 0.34139 0.34147 0.34175 0.34184 0.34194 Eigenvalues --- 0.34194 0.34207 0.34216 0.34230 0.34259 Eigenvalues --- 0.34263 0.34274 0.34283 0.34291 0.34323 Eigenvalues --- 0.34326 0.34375 0.34393 0.34408 0.34411 Eigenvalues --- 0.34415 0.34422 0.34426 0.34427 0.34483 Eigenvalues --- 0.34488 0.34488 0.34504 0.34509 0.34523 Eigenvalues --- 0.34530 0.34533 0.34552 0.34596 0.34615 Eigenvalues --- 0.34620 0.34761 0.34848 0.35517 0.35635 Eigenvalues --- 0.35715 0.35733 0.35751 0.36060 0.36125 Eigenvalues --- 0.36223 0.36261 0.36294 0.36324 0.36662 Eigenvalues --- 0.36766 0.37485 0.37573 0.38705 0.38920 Eigenvalues --- 0.39405 0.39694 0.40013 0.41253 0.42381 Eigenvalues --- 0.42624 0.43097 0.43251 0.44152 0.44626 Eigenvalues --- 0.44753 0.44754 0.45139 0.45145 0.45298 Eigenvalues --- 0.45456 0.45627 0.45795 0.45880 0.45975 Eigenvalues --- 0.46027 0.46189 0.46664 0.47439 0.47825 Eigenvalues --- 0.48344 0.48615 0.48642 0.48901 0.48913 Eigenvalues --- 0.49104 0.49273 0.50455 0.50552 0.50915 Eigenvalues --- 0.51385 0.51470 0.52220 0.52240 0.52789 Eigenvalues --- 0.53308 0.53443 0.55592 0.60844 0.62402 Eigenvalues --- 0.76896 0.79556 0.81041 0.83028 0.90009 Eigenvalues --- 0.91079 0.91347 0.92625 0.93053 0.93611 Eigenvalues --- 0.93781 RFO step: Lambda=-6.93597297D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.25023968 RMS(Int)= 0.01375992 Iteration 2 RMS(Cart)= 0.25153834 RMS(Int)= 0.00802947 Iteration 3 RMS(Cart)= 0.19713828 RMS(Int)= 0.00259255 Iteration 4 RMS(Cart)= 0.01011752 RMS(Int)= 0.00026367 Iteration 5 RMS(Cart)= 0.00002205 RMS(Int)= 0.00026360 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026360 ITry= 1 IFail=0 DXMaxC= 4.26D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.25057898 RMS(Int)= 0.01178084 Iteration 2 RMS(Cart)= 0.26004204 RMS(Int)= 0.00640771 Iteration 3 RMS(Cart)= 0.11871674 RMS(Int)= 0.00095976 Iteration 4 RMS(Cart)= 0.00381326 RMS(Int)= 0.00021358 Iteration 5 RMS(Cart)= 0.00000460 RMS(Int)= 0.00021358 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021358 ITry= 2 IFail=0 DXMaxC= 3.82D+00 DCOld= 4.26D+00 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.25082023 RMS(Int)= 0.00984251 Iteration 2 RMS(Cart)= 0.25907196 RMS(Int)= 0.00501832 Iteration 3 RMS(Cart)= 0.05096680 RMS(Int)= 0.00023547 Iteration 4 RMS(Cart)= 0.00081718 RMS(Int)= 0.00016879 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00016879 ITry= 3 IFail=0 DXMaxC= 3.37D+00 DCOld= 3.82D+00 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.24999055 RMS(Int)= 0.00797677 Iteration 2 RMS(Cart)= 0.23831193 RMS(Int)= 0.00361176 Iteration 3 RMS(Cart)= 0.01393893 RMS(Int)= 0.00012980 Iteration 4 RMS(Cart)= 0.00003765 RMS(Int)= 0.00012926 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012926 ITry= 4 IFail=0 DXMaxC= 2.93D+00 DCOld= 3.37D+00 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91815 0.00063 0.00000 0.00105 0.00073 1.91888 R2 2.76201 -0.00126 0.00000 -0.00250 -0.00175 2.76025 R3 2.60979 -0.00116 0.00000 -0.00181 -0.00127 2.60852 R4 2.06888 -0.00018 0.00000 -0.00038 -0.00027 2.06862 R5 2.93696 0.00011 0.00000 0.00028 0.00019 2.93715 R6 2.91344 -0.00099 0.00000 -0.00244 -0.00171 2.91173 R7 2.07414 0.00110 0.00000 0.00235 0.00164 2.07578 R8 2.06515 0.00014 0.00000 0.00030 0.00021 2.06536 R9 2.81506 0.00339 0.00000 0.00727 0.00509 2.82015 R10 2.62281 -0.00164 0.00000 -0.00261 -0.00183 2.62098 R11 2.63111 -0.00686 0.00000 -0.01132 -0.00792 2.62319 R12 2.48307 0.00822 0.00000 0.01034 0.00724 2.49031 R13 2.03886 0.00022 0.00000 0.00043 0.00030 2.03916 R14 2.64046 -0.01253 0.00000 -0.02036 -0.01425 2.62621 R15 2.56545 0.00892 0.00000 0.01269 0.00888 2.57433 R16 3.66558 0.00884 0.00000 0.03286 0.02300 3.68858 R17 2.03675 0.00083 0.00000 0.00167 0.00117 2.03793 R18 2.31312 0.00294 0.00000 0.00254 0.00178 2.31490 R19 2.56667 0.00389 0.00000 0.00561 0.00393 2.57060 R20 1.91631 0.00023 0.00000 0.00038 0.00026 1.91657 R21 2.75121 0.00292 0.00000 0.00572 0.00400 2.75521 R22 2.61289 -0.00145 0.00000 -0.00227 -0.00159 2.61130 R23 2.06647 -0.00055 0.00000 -0.00115 -0.00080 2.06566 R24 2.90939 0.00119 0.00000 0.00292 0.00205 2.91144 R25 2.90782 0.00691 0.00000 0.01689 0.01182 2.91964 R26 2.07021 0.00037 0.00000 0.00078 0.00055 2.07075 R27 2.06643 0.00023 0.00000 0.00048 0.00034 2.06677 R28 3.45982 0.00682 0.00000 0.01927 0.01349 3.47331 R29 3.53471 0.00127 0.00000 0.00392 0.00275 3.53746 R30 2.32929 -0.00677 0.00000 -0.00607 -0.00425 2.32504 R31 2.54610 0.00772 0.00000 0.01072 0.00750 2.55360 R32 1.91255 0.00074 0.00000 0.00122 0.00086 1.91340 R33 2.74992 0.00135 0.00000 0.00264 0.00185 2.75176 R34 2.59409 -0.00431 0.00000 -0.00653 -0.00457 2.58952 R35 2.06983 0.00027 0.00000 0.00058 0.00041 2.07023 R36 2.90455 -0.00152 0.00000 -0.00207 -0.00142 2.90313 R37 2.91810 -0.00255 0.00000 -0.00253 -0.00182 2.91627 R38 2.06615 0.00014 0.00000 0.00029 0.00020 2.06636 R39 2.06701 -0.00025 0.00000 -0.00053 -0.00037 2.06664 R40 3.48340 -0.00381 0.00000 -0.00648 -0.00458 3.47882 R41 3.53848 0.00050 0.00000 0.00317 0.00225 3.54073 R42 2.32318 0.00455 0.00000 0.00402 0.00281 2.32600 R43 2.57415 -0.00310 0.00000 -0.00457 -0.00321 2.57094 R44 1.92413 -0.00019 0.00000 -0.00032 -0.00022 1.92391 R45 2.76408 -0.00219 0.00000 -0.00146 -0.00106 2.76301 R46 2.06456 -0.00027 0.00000 -0.00057 -0.00040 2.06416 R47 2.91750 -0.00277 0.00000 -0.00728 -0.00512 2.91238 R48 2.92712 0.00005 0.00000 0.00014 0.00010 2.92722 R49 2.06408 0.00144 0.00000 0.00302 0.00212 2.06620 R50 2.07163 0.00055 0.00000 0.00116 0.00081 2.07244 R51 2.81499 0.00583 0.00000 0.01133 0.00789 2.82288 R52 2.62140 -0.00009 0.00000 0.00147 0.00099 2.62238 R53 2.65289 -0.01395 0.00000 -0.02945 -0.02060 2.63229 R54 2.46866 0.01390 0.00000 0.01996 0.01396 2.48262 R55 2.03987 -0.00000 0.00000 -0.00001 -0.00000 2.03987 R56 2.66925 -0.01263 0.00000 -0.02030 -0.01418 2.65507 R57 2.54990 0.00829 0.00000 0.00834 0.00582 2.55572 R58 3.63459 0.00775 0.00000 0.02342 0.01640 3.65099 R59 2.03578 0.00170 0.00000 0.00341 0.00239 2.03817 R60 2.32440 0.00098 0.00000 0.00087 0.00061 2.32500 R61 2.56543 0.00530 0.00000 0.00763 0.00534 2.57076 R62 3.73386 -0.00002 0.00000 -0.00011 -0.00016 3.73370 R63 3.79645 -0.00039 0.00000 -0.00244 -0.00183 3.79462 R64 3.86744 0.00482 0.00000 0.01775 0.01236 3.87980 R65 3.87048 0.00246 0.00000 0.00957 0.00663 3.87711 R66 2.59715 0.00963 0.00000 0.01493 0.01048 2.60762 R67 2.66846 -0.00593 0.00000 -0.00988 -0.00688 2.66158 R68 2.05922 0.00135 0.00000 0.00280 0.00196 2.06118 R69 2.65823 -0.01182 0.00000 -0.01977 -0.01373 2.64449 R70 2.60010 0.01205 0.00000 0.01838 0.01294 2.61304 R71 2.04844 0.00051 0.00000 0.00105 0.00074 2.04917 R72 2.66299 -0.01474 0.00000 -0.02461 -0.01718 2.64580 R73 2.60632 0.00356 0.00000 0.00571 0.00404 2.61035 R74 2.04530 0.00145 0.00000 0.00296 0.00207 2.04737 R75 2.66931 -0.00776 0.00000 -0.01326 -0.00921 2.66010 R76 2.59552 0.00828 0.00000 0.01209 0.00857 2.60408 R77 2.04656 0.00091 0.00000 0.00187 0.00131 2.04787 R78 2.61849 0.00188 0.00000 0.00337 0.00232 2.62081 R79 2.57438 0.00517 0.00000 0.00850 0.00596 2.58034 R80 2.77480 -0.00243 0.00000 -0.00553 -0.00387 2.77094 R81 2.59131 -0.00262 0.00000 -0.00457 -0.00316 2.58815 R82 2.81347 0.00471 0.00000 0.01009 0.00706 2.82054 R83 2.73905 0.00120 0.00000 0.00244 0.00173 2.74078 R84 2.83445 -0.00057 0.00000 -0.00125 -0.00087 2.83357 R85 2.07338 0.00082 0.00000 0.00174 0.00122 2.07459 R86 2.07506 0.00116 0.00000 0.00247 0.00173 2.07679 R87 2.06617 0.00105 0.00000 0.00221 0.00154 2.06772 R88 2.95961 -0.00322 0.00000 -0.00840 -0.00588 2.95372 R89 2.06336 0.00031 0.00000 0.00065 0.00046 2.06381 R90 2.07096 -0.00046 0.00000 -0.00098 -0.00068 2.07027 R91 2.88212 0.00860 0.00000 0.02028 0.01420 2.89632 R92 2.06523 0.00021 0.00000 0.00044 0.00031 2.06554 R93 2.07378 0.00055 0.00000 0.00117 0.00082 2.07460 R94 2.37359 0.00942 0.00000 0.00930 0.00651 2.38010 R95 2.38156 0.00782 0.00000 0.00785 0.00549 2.38705 R96 2.61443 -0.00712 0.00000 -0.01177 -0.00829 2.60614 R97 2.57060 0.00004 0.00000 -0.00026 -0.00030 2.57030 R98 2.75132 -0.00131 0.00000 -0.00201 -0.00132 2.74999 R99 2.59084 0.00571 0.00000 0.00923 0.00655 2.59740 R100 2.83348 0.00184 0.00000 0.00406 0.00284 2.83633 R101 2.77298 -0.01696 0.00000 -0.03441 -0.02411 2.74887 R102 2.85179 -0.00904 0.00000 -0.02046 -0.01432 2.83747 R103 2.07003 0.00038 0.00000 0.00081 0.00056 2.07060 R104 2.07540 0.00081 0.00000 0.00173 0.00121 2.07661 R105 2.06296 0.00093 0.00000 0.00193 0.00135 2.06431 R106 2.90821 -0.00042 0.00000 -0.00104 -0.00073 2.90748 R107 2.06479 -0.00002 0.00000 -0.00005 -0.00003 2.06476 R108 2.06623 0.00015 0.00000 0.00032 0.00022 2.06645 R109 2.06944 -0.00026 0.00000 -0.00055 -0.00038 2.06905 R110 2.06856 0.00154 0.00000 0.00325 0.00227 2.07083 R111 2.60473 -0.00778 0.00000 -0.01338 -0.00940 2.59533 R112 2.54952 0.00567 0.00000 0.00852 0.00591 2.55543 R113 2.75838 -0.00924 0.00000 -0.01926 -0.01347 2.74491 R114 2.58904 0.00232 0.00000 0.00410 0.00292 2.59196 R115 2.83267 0.00179 0.00000 0.00394 0.00276 2.83543 R116 2.77698 -0.00372 0.00000 -0.00816 -0.00563 2.77135 R117 2.84480 -0.00227 0.00000 -0.00561 -0.00391 2.84089 R118 2.07398 0.00028 0.00000 0.00060 0.00042 2.07441 R119 2.07487 0.00062 0.00000 0.00132 0.00093 2.07579 R120 2.06064 0.00111 0.00000 0.00232 0.00162 2.06227 R121 2.90608 -0.00073 0.00000 -0.00178 -0.00124 2.90484 R122 2.06439 -0.00036 0.00000 -0.00076 -0.00053 2.06386 R123 2.06636 0.00035 0.00000 0.00073 0.00051 2.06687 R124 2.06895 -0.00013 0.00000 -0.00028 -0.00020 2.06875 R125 2.06967 0.00147 0.00000 0.00311 0.00218 2.07184 R126 2.62508 -0.00636 0.00000 -0.01127 -0.00787 2.61720 R127 2.54313 0.01015 0.00000 0.01471 0.01028 2.55341 R128 2.76134 -0.00445 0.00000 -0.01011 -0.00707 2.75427 R129 2.58134 0.00216 0.00000 0.00302 0.00215 2.58349 R130 2.83157 0.00091 0.00000 0.00201 0.00140 2.83297 R131 2.77888 -0.00056 0.00000 0.00005 0.00005 2.77893 R132 2.83780 0.00382 0.00000 0.00848 0.00594 2.84374 R133 2.07363 0.00076 0.00000 0.00162 0.00113 2.07476 R134 2.07441 0.00101 0.00000 0.00215 0.00151 2.07592 R135 2.06488 0.00097 0.00000 0.00203 0.00142 2.06630 R136 2.94693 -0.00026 0.00000 -0.00067 -0.00047 2.94646 R137 2.06783 0.00210 0.00000 0.00443 0.00310 2.07093 R138 2.06870 0.00046 0.00000 0.00096 0.00067 2.06938 R139 2.90477 0.00632 0.00000 0.01536 0.01075 2.91552 R140 2.07243 0.00025 0.00000 0.00052 0.00036 2.07280 R141 2.07036 0.00106 0.00000 0.00225 0.00157 2.07194 R142 2.39634 0.00070 0.00000 0.00073 0.00051 2.39685 R143 2.36322 0.00553 0.00000 0.00534 0.00374 2.36696 R144 2.31557 0.00015 0.00000 0.00013 0.00009 2.31566 R145 2.87303 0.00001 0.00000 0.00002 0.00001 2.87304 R146 2.07225 0.00079 0.00000 0.00168 0.00118 2.07342 R147 2.06841 -0.00019 0.00000 -0.00040 -0.00028 2.06813 R148 2.06305 -0.00012 0.00000 -0.00026 -0.00018 2.06288 R149 1.90618 0.00019 0.00000 0.00030 0.00021 1.90640 R150 1.90860 -0.00039 0.00000 -0.00064 -0.00045 1.90814 R151 2.31238 -0.00034 0.00000 -0.00029 -0.00021 2.31217 R152 2.86786 0.00159 0.00000 0.00367 0.00257 2.87043 R153 2.07083 0.00024 0.00000 0.00050 0.00035 2.07118 R154 2.06788 0.00030 0.00000 0.00062 0.00044 2.06832 R155 2.06514 0.00016 0.00000 0.00033 0.00023 2.06537 R156 1.92264 -0.00253 0.00000 -0.00425 -0.00297 1.91967 R157 1.90801 -0.00076 0.00000 -0.00124 -0.00087 1.90714 R158 2.31746 0.00278 0.00000 0.00242 0.00170 2.31916 R159 2.86816 0.00162 0.00000 0.00374 0.00262 2.87078 R160 2.06672 0.00022 0.00000 0.00047 0.00033 2.06704 R161 2.06444 0.00081 0.00000 0.00170 0.00119 2.06563 R162 2.07004 0.00033 0.00000 0.00070 0.00049 2.07053 R163 1.92263 -0.00004 0.00000 -0.00008 -0.00005 1.92258 R164 1.91449 -0.00035 0.00000 -0.00058 -0.00040 1.91409 A1 2.00739 -0.00299 0.00000 -0.01385 -0.00971 1.99768 A2 2.01011 0.00130 0.00000 0.00331 0.00228 2.01239 A3 2.09916 0.00068 0.00000 0.00051 0.00033 2.09950 A4 1.85505 0.00101 0.00000 -0.00041 -0.00028 1.85477 A5 1.94155 -0.00512 0.00000 -0.01923 -0.01344 1.92811 A6 2.00368 -0.00096 0.00000 -0.00527 -0.00365 2.00003 A7 1.90781 0.00095 0.00000 0.00706 0.00489 1.91270 A8 1.84908 -0.00082 0.00000 0.00204 0.00137 1.85045 A9 1.90218 0.00509 0.00000 0.01700 0.01186 1.91404 A10 1.90062 -0.00192 0.00000 -0.01163 -0.00815 1.89247 A11 1.86836 0.00016 0.00000 0.00515 0.00355 1.87192 A12 1.95260 0.00188 0.00000 0.00607 0.00421 1.95681 A13 1.87601 0.00009 0.00000 -0.00129 -0.00088 1.87512 A14 1.90652 -0.00157 0.00000 -0.01012 -0.00708 1.89944 A15 1.95732 0.00123 0.00000 0.01120 0.00780 1.96512 A16 2.11334 -0.00466 0.00000 -0.01245 -0.00871 2.10462 A17 2.26105 0.00602 0.00000 0.01665 0.01166 2.27271 A18 1.90708 -0.00136 0.00000 -0.00416 -0.00291 1.90417 A19 1.81792 0.00078 0.00000 0.00263 0.00184 1.81976 A20 2.16351 0.00079 0.00000 0.00248 0.00174 2.16525 A21 1.99525 -0.00048 0.00000 -0.00089 -0.00062 1.99463 A22 2.12384 -0.00032 0.00000 -0.00171 -0.00120 2.12265 A23 1.81299 -0.00040 0.00000 -0.00113 -0.00079 1.81220 A24 2.22116 0.00045 0.00000 0.00141 0.00099 2.22215 A25 2.23893 -0.00002 0.00000 0.00012 0.00008 2.23901 A26 1.89152 0.00144 0.00000 0.00351 0.00246 1.89398 A27 2.25286 0.00010 0.00000 0.00134 0.00093 2.25379 A28 2.13880 -0.00154 0.00000 -0.00487 -0.00341 2.13539 A29 2.09970 0.00676 0.00000 0.01840 0.01288 2.11258 A30 2.02072 -0.00224 0.00000 -0.00608 -0.00426 2.01646 A31 2.16276 -0.00453 0.00000 -0.01232 -0.00862 2.15413 A32 2.02552 -0.00431 0.00000 -0.01438 -0.01008 2.01545 A33 2.04182 -0.00108 0.00000 -0.00108 -0.00074 2.04108 A34 2.05909 0.00612 0.00000 0.01825 0.01277 2.07187 A35 1.91713 0.00003 0.00000 0.00463 0.00323 1.92036 A36 1.93424 -0.00130 0.00000 -0.00580 -0.00404 1.93020 A37 1.97702 0.00360 0.00000 0.01143 0.00796 1.98498 A38 1.92207 0.00214 0.00000 0.00899 0.00628 1.92836 A39 1.82795 -0.00071 0.00000 -0.00375 -0.00263 1.82533 A40 1.88231 -0.00371 0.00000 -0.01530 -0.01070 1.87161 A41 1.92875 -0.00620 0.00000 -0.01647 -0.01173 1.91702 A42 1.90971 -0.00644 0.00000 -0.02157 -0.01500 1.89471 A43 1.99560 0.02482 0.00000 0.07653 0.05360 2.04920 A44 1.87094 0.00308 0.00000 0.00167 0.00092 1.87186 A45 1.84765 -0.00654 0.00000 -0.01184 -0.00844 1.83921 A46 1.90655 -0.00983 0.00000 -0.03211 -0.02236 1.88419 A47 1.77085 -0.01320 0.00000 -0.03590 -0.02513 1.74572 A48 2.08422 0.00195 0.00000 0.00520 0.00364 2.08786 A49 2.02495 0.00398 0.00000 0.01068 0.00747 2.03242 A50 2.17040 -0.00596 0.00000 -0.01640 -0.01148 2.15892 A51 2.05744 -0.00450 0.00000 -0.01316 -0.00923 2.04820 A52 2.09304 -0.00349 0.00000 -0.00912 -0.00639 2.08665 A53 2.09072 0.00853 0.00000 0.02600 0.01819 2.10891 A54 1.92628 0.00213 0.00000 0.00886 0.00619 1.93247 A55 1.94426 -0.00710 0.00000 -0.02683 -0.01870 1.92556 A56 1.95511 0.00022 0.00000 0.00064 0.00045 1.95556 A57 1.92869 0.00211 0.00000 0.00606 0.00419 1.93288 A58 1.83321 -0.00017 0.00000 0.00185 0.00128 1.83449 A59 1.87270 0.00332 0.00000 0.01139 0.00789 1.88059 A60 1.90610 -0.00078 0.00000 -0.00573 -0.00404 1.90206 A61 1.88347 0.00763 0.00000 0.02503 0.01755 1.90101 A62 1.97588 -0.01152 0.00000 -0.03002 -0.02110 1.95478 A63 1.89549 -0.00160 0.00000 -0.00161 -0.00114 1.89435 A64 1.88145 0.00273 0.00000 0.00347 0.00227 1.88372 A65 1.92014 0.00371 0.00000 0.00935 0.00669 1.92683 A66 1.74644 0.00241 0.00000 0.00991 0.00714 1.75358 A67 2.10934 0.00014 0.00000 -0.00456 -0.00319 2.10615 A68 2.01390 -0.00432 0.00000 -0.00192 -0.00136 2.01254 A69 2.15710 0.00416 0.00000 0.00671 0.00471 2.16182 A70 2.07706 -0.00022 0.00000 0.00065 0.00046 2.07752 A71 2.09715 0.00117 0.00000 0.00114 0.00072 2.09787 A72 2.04678 -0.00046 0.00000 0.00121 0.00091 2.04768 A73 1.86328 0.00005 0.00000 -0.00280 -0.00201 1.86127 A74 1.96161 0.00055 0.00000 0.00027 0.00018 1.96179 A75 1.87215 -0.00299 0.00000 -0.01058 -0.00733 1.86482 A76 1.91910 -0.00144 0.00000 -0.00157 -0.00110 1.91800 A77 1.91598 0.00056 0.00000 0.00404 0.00281 1.91879 A78 1.92990 0.00315 0.00000 0.01016 0.00708 1.93698 A79 1.89579 -0.00159 0.00000 -0.01327 -0.00919 1.88659 A80 1.86372 -0.00254 0.00000 -0.00160 -0.00126 1.86246 A81 1.99193 0.00541 0.00000 0.01928 0.01341 2.00534 A82 1.87672 0.00040 0.00000 -0.00225 -0.00159 1.87513 A83 1.93341 -0.00250 0.00000 -0.01204 -0.00843 1.92498 A84 1.89775 0.00060 0.00000 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3.11061 0.00364 0.00000 0.02747 0.01980 3.13041 D327 -0.01943 0.00773 0.00000 0.07254 0.05075 0.03133 D328 -0.06848 0.00943 0.00000 0.08646 0.05975 -0.00873 D329 3.08467 0.01352 0.00000 0.13152 0.09071 -3.10781 D330 -1.09607 -0.00492 0.00000 -0.01134 -0.00718 -1.10326 D331 1.03665 0.00442 0.00000 0.03605 0.02493 1.06158 D332 3.12520 0.00854 0.00000 0.06314 0.04345 -3.11453 D333 2.09156 -0.01132 0.00000 -0.08184 -0.05634 2.03523 D334 -2.05890 -0.00198 0.00000 -0.03445 -0.02422 -2.08312 D335 0.02965 0.00214 0.00000 -0.00735 -0.00570 0.02395 D336 1.10446 -0.00333 0.00000 -0.00673 -0.00434 1.10012 D337 -3.09012 -0.00401 0.00000 -0.01143 -0.00763 -3.09775 D338 -1.00556 -0.00379 0.00000 -0.00996 -0.00660 -1.01217 D339 -1.09571 0.00320 0.00000 0.00806 0.00542 -1.09029 D340 0.99289 0.00253 0.00000 0.00336 0.00213 0.99502 D341 3.07745 0.00274 0.00000 0.00483 0.00316 3.08061 D342 3.07789 0.00130 0.00000 0.00707 0.00480 3.08269 D343 -1.11669 0.00063 0.00000 0.00237 0.00151 -1.11518 D344 0.96787 0.00084 0.00000 0.00384 0.00254 0.97041 D345 0.01159 -0.00467 0.00000 -0.03456 -0.02421 -0.01261 D346 -3.12527 -0.00323 0.00000 -0.01925 -0.01351 -3.13878 D347 -3.13460 -0.00517 0.00000 -0.04219 -0.02956 3.11902 D348 0.01172 -0.00373 0.00000 -0.02688 -0.01887 -0.00715 D349 -0.00212 0.00029 0.00000 0.00196 0.00139 -0.00074 D350 3.13053 0.00241 0.00000 0.01340 0.00936 3.13990 D351 -3.13909 0.00079 0.00000 0.00963 0.00677 -3.13231 D352 -0.00643 0.00291 0.00000 0.02107 0.01475 0.00832 D353 3.13353 0.00461 0.00000 0.03793 0.02653 -3.12313 D354 -0.03968 0.00293 0.00000 0.02494 0.01746 -0.02222 D355 -0.01275 0.00319 0.00000 0.02276 0.01594 0.00318 D356 3.09723 0.00151 0.00000 0.00977 0.00686 3.10409 D357 0.00817 -0.00131 0.00000 -0.00907 -0.00631 0.00186 D358 3.13045 -0.00205 0.00000 -0.01613 -0.01120 3.11925 D359 -3.09901 0.00051 0.00000 0.00504 0.00354 -3.09547 D360 0.02327 -0.00023 0.00000 -0.00202 -0.00135 0.02193 D361 -0.92054 0.00120 0.00000 0.00931 0.00650 -0.91403 D362 1.16899 0.00094 0.00000 0.00771 0.00538 1.17437 D363 -3.01032 0.00113 0.00000 0.00888 0.00620 -3.00413 D364 2.18126 -0.00089 0.00000 -0.00699 -0.00488 2.17639 D365 -2.01240 -0.00115 0.00000 -0.00860 -0.00600 -2.01840 D366 0.09147 -0.00096 0.00000 -0.00743 -0.00518 0.08629 D367 3.13132 0.00111 0.00000 0.00403 0.00283 3.13414 D368 -0.00141 -0.00096 0.00000 -0.00725 -0.00509 -0.00649 D369 0.00779 0.00194 0.00000 0.01101 0.00773 0.01552 D370 -3.12493 -0.00013 0.00000 -0.00027 -0.00019 -3.12511 D371 -1.09597 0.00906 0.00000 0.06621 0.04644 -1.04953 D372 1.06878 0.00453 0.00000 0.04059 0.02842 1.09720 D373 -3.12519 0.00631 0.00000 0.04914 0.03441 -3.09077 D374 2.02311 0.00812 0.00000 0.05779 0.04057 2.06368 D375 -2.09533 0.00359 0.00000 0.03217 0.02256 -2.07277 D376 -0.00611 0.00536 0.00000 0.04071 0.02855 0.02244 D377 1.13482 -0.00295 0.00000 -0.01338 -0.00934 1.12548 D378 -3.05143 -0.00355 0.00000 -0.01757 -0.01227 -3.06369 D379 -0.96634 -0.00336 0.00000 -0.01629 -0.01138 -0.97772 D380 -1.07317 0.00283 0.00000 0.01512 0.01055 -1.06262 D381 1.02377 0.00223 0.00000 0.01093 0.00762 1.03140 D382 3.10885 0.00242 0.00000 0.01221 0.00851 3.11737 D383 3.10145 0.00114 0.00000 0.00542 0.00379 3.10524 D384 -1.08480 0.00054 0.00000 0.00122 0.00086 -1.08393 D385 1.00028 0.00073 0.00000 0.00251 0.00176 1.00204 D386 0.01360 0.00021 0.00000 -0.00124 -0.00087 0.01273 D387 3.12618 -0.00037 0.00000 -0.00471 -0.00328 3.12289 D388 -3.10313 0.00063 0.00000 0.00360 0.00253 -3.10061 D389 0.00945 0.00006 0.00000 0.00014 0.00011 0.00956 D390 0.03981 -0.00075 0.00000 -0.00702 -0.00494 0.03486 D391 -3.11255 -0.00020 0.00000 -0.00109 -0.00077 -3.11332 D392 -3.12748 -0.00120 0.00000 -0.01208 -0.00850 -3.13598 D393 0.00335 -0.00065 0.00000 -0.00615 -0.00432 -0.00098 D394 3.09351 0.00008 0.00000 0.00293 0.00208 3.09559 D395 -0.03798 -0.00018 0.00000 -0.00055 -0.00038 -0.03837 D396 -0.01930 0.00055 0.00000 0.00612 0.00429 -0.01501 D397 3.13239 0.00029 0.00000 0.00264 0.00182 3.13421 D398 0.01992 -0.00088 0.00000 -0.00920 -0.00646 0.01346 D399 -3.12754 -0.00033 0.00000 -0.00403 -0.00289 -3.13043 D400 -3.13241 -0.00060 0.00000 -0.00547 -0.00383 -3.13623 D401 0.00332 -0.00005 0.00000 -0.00030 -0.00026 0.00306 D402 -1.06236 0.00018 0.00000 0.00204 0.00144 -1.06092 D403 1.03212 0.00010 0.00000 0.00157 0.00111 1.03322 D404 3.13004 0.00017 0.00000 0.00196 0.00138 3.13141 D405 2.09169 -0.00018 0.00000 -0.00235 -0.00165 2.09004 D406 -2.09702 -0.00026 0.00000 -0.00283 -0.00198 -2.09900 D407 0.00090 -0.00019 0.00000 -0.00244 -0.00171 -0.00081 D408 3.11533 0.00160 0.00000 0.01612 0.01130 3.12663 D409 -0.01544 0.00107 0.00000 0.01021 0.00713 -0.00831 D410 -0.02066 0.00116 0.00000 0.01143 0.00796 -0.01270 D411 3.13175 0.00063 0.00000 0.00552 0.00379 3.13554 D412 -1.84578 0.00263 0.00000 0.02696 0.01892 -1.82687 D413 0.28823 0.00072 0.00000 0.00889 0.00622 0.29445 D414 2.31618 0.00046 0.00000 0.00832 0.00578 2.32196 D415 1.28888 0.00322 0.00000 0.03290 0.02308 1.31196 D416 -2.86029 0.00131 0.00000 0.01483 0.01039 -2.84990 D417 -0.83234 0.00105 0.00000 0.01427 0.00994 -0.82240 D418 -1.88229 -0.00462 0.00000 -0.04060 -0.02842 -1.91071 D419 0.24744 -0.00179 0.00000 -0.02140 -0.01501 0.23243 D420 2.28647 -0.00351 0.00000 -0.03143 -0.02200 2.26446 D421 2.27269 -0.00196 0.00000 -0.01917 -0.01341 2.25928 D422 -1.88077 0.00086 0.00000 0.00002 0.00001 -1.88076 D423 0.15826 -0.00085 0.00000 -0.01001 -0.00699 0.15127 D424 0.25846 -0.00128 0.00000 -0.01616 -0.01131 0.24715 D425 2.38818 0.00154 0.00000 0.00303 0.00210 2.39029 D426 -1.85597 -0.00017 0.00000 -0.00700 -0.00489 -1.86086 D427 0.17916 -0.00126 0.00000 -0.01471 -0.01024 0.16891 D428 -2.98880 0.00143 0.00000 0.01773 0.01246 -2.97634 D429 -1.98657 -0.00232 0.00000 -0.02525 -0.01771 -2.00428 D430 1.12866 0.00038 0.00000 0.00719 0.00499 1.13366 D431 2.32240 -0.00140 0.00000 -0.02009 -0.01407 2.30833 D432 -0.84555 0.00129 0.00000 0.01235 0.00863 -0.83692 D433 -1.47400 0.00040 0.00000 0.00409 0.00286 -1.47114 D434 0.63025 0.00077 0.00000 0.00646 0.00452 0.63477 D435 2.74956 -0.00017 0.00000 0.00066 0.00046 2.75002 D436 1.61651 -0.00008 0.00000 -0.00126 -0.00088 1.61563 D437 -2.56242 0.00029 0.00000 0.00111 0.00078 -2.56165 D438 -0.44311 -0.00065 0.00000 -0.00469 -0.00328 -0.44639 D439 -1.81364 0.00025 0.00000 0.00295 0.00206 -1.81158 D440 0.29620 0.00034 0.00000 0.00352 0.00245 0.29865 D441 2.42961 0.00011 0.00000 0.00211 0.00147 2.43108 D442 1.28418 -0.00030 0.00000 -0.00371 -0.00259 1.28159 D443 -2.88917 -0.00021 0.00000 -0.00314 -0.00219 -2.89136 D444 -0.75576 -0.00043 0.00000 -0.00455 -0.00317 -0.75893 D445 -2.24068 0.00018 0.00000 0.00047 0.00033 -2.24036 D446 -0.12210 -0.00025 0.00000 -0.00219 -0.00154 -0.12363 D447 2.01004 -0.00024 0.00000 -0.00203 -0.00142 2.00862 D448 0.89752 0.00006 0.00000 -0.00080 -0.00056 0.89696 D449 3.01610 -0.00037 0.00000 -0.00346 -0.00242 3.01368 D450 -1.13495 -0.00035 0.00000 -0.00329 -0.00230 -1.13725 Item Value Threshold Converged? Maximum Force 0.026423 0.002500 NO RMS Force 0.003923 0.001667 NO Maximum Displacement 2.932250 0.010000 NO RMS Displacement 0.483523 0.006667 NO Predicted change in Energy=-3.608166D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 31 23:01:31 2025, MaxMem= 4026531840 cpu: 9.2 elap: 0.9 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.664458 6.417671 18.262641 2 1 0 22.414970 5.740388 18.167170 3 6 0 21.474224 6.922216 19.620132 4 1 0 20.392683 7.003150 19.768492 5 6 0 22.069673 5.929629 20.657426 6 1 0 23.162757 5.928187 20.548939 7 1 0 21.839696 6.322466 21.651061 8 6 0 21.564140 4.539542 20.459349 9 7 0 22.136576 3.709404 19.507061 10 6 0 21.411199 2.610294 19.556226 11 1 0 21.602309 1.732806 18.957977 12 7 0 20.384009 2.644791 20.491661 13 6 0 20.493883 3.882291 21.050522 14 1 0 19.828215 4.226363 21.826086 15 6 0 22.043921 8.332623 19.865736 16 8 0 22.020193 8.838032 20.981353 17 7 0 13.177416 2.992232 25.254513 18 1 0 13.317791 3.021731 26.258525 19 6 0 14.295938 2.468003 24.480015 20 1 0 14.817543 3.285361 23.975315 21 6 0 15.266058 1.688720 25.388444 22 1 0 14.724592 0.896764 25.917961 23 1 0 16.017659 1.203129 24.759601 24 16 0 16.146324 2.635082 26.695259 25 6 0 13.870820 1.515342 23.340381 26 8 0 14.544858 1.457562 22.312705 27 7 0 12.038992 3.594372 20.409025 28 1 0 12.653463 4.392030 20.515715 29 6 0 12.205152 2.776678 19.215628 30 1 0 11.369845 2.927447 18.523028 31 6 0 13.543348 3.096023 18.531980 32 1 0 14.361003 2.791074 19.190859 33 1 0 13.612844 2.522644 17.603321 34 16 0 13.731409 4.895244 18.190816 35 6 0 12.191022 1.268106 19.540523 36 8 0 11.650182 0.466763 18.778704 37 7 0 12.885870 0.906153 20.652771 38 1 0 13.151282 1.623439 21.324752 39 6 0 12.846258 -0.476277 21.127241 40 1 0 12.841411 -1.111897 20.238932 41 6 0 14.055217 -0.826956 22.016417 42 1 0 13.981036 -0.241384 22.936793 43 1 0 13.949574 -1.883743 22.289857 44 6 0 15.388508 -0.618568 21.375818 45 7 0 15.969226 -1.540873 20.516838 46 6 0 17.140712 -1.023298 20.224154 47 1 0 17.879991 -1.499357 19.598015 48 7 0 17.398919 0.203300 20.858838 49 6 0 16.267177 0.446805 21.558078 50 1 0 16.129237 1.332705 22.157606 51 6 0 11.517673 -0.645916 21.905405 52 8 0 11.431279 -0.481604 23.121659 53 26 0 18.966781 1.326196 20.742123 54 6 0 20.700019 -0.952260 18.840577 55 6 0 20.268129 0.012731 23.565315 56 6 0 17.246968 3.651727 22.587388 57 6 0 17.573017 2.605370 17.886648 58 7 0 20.243642 -0.133671 21.119165 59 6 0 20.869066 -0.973627 20.209911 60 6 0 21.722403 -1.939359 20.909382 61 6 0 21.601588 -1.655462 22.243767 62 6 0 20.673641 -0.545686 22.347913 63 6 0 22.304351 -2.315867 23.391973 64 6 0 22.583010 -2.982074 20.277048 65 6 0 23.936114 -2.418813 19.733954 66 6 0 25.143479 -3.147968 20.333682 67 8 0 26.255074 -3.006588 19.758617 68 8 0 25.024155 -3.820334 21.396364 69 7 0 18.787564 1.755489 22.695517 70 6 0 19.396282 1.073574 23.728182 71 6 0 18.990015 1.622694 25.013142 72 6 0 18.128077 2.655440 24.730824 73 6 0 18.040757 2.730066 23.280726 74 6 0 19.454348 1.098421 26.340654 75 6 0 17.373634 3.579015 25.643179 76 6 0 18.236872 4.450430 26.571973 77 7 0 17.667589 2.857755 20.315918 78 6 0 17.072621 3.705229 21.218141 79 6 0 16.212412 4.660835 20.542317 80 6 0 16.297826 4.368066 19.205047 81 6 0 17.214711 3.228615 19.096896 82 6 0 15.386673 5.689821 21.256932 83 6 0 15.595329 5.021776 18.047822 84 6 0 15.948751 6.504081 17.845919 85 7 0 19.099241 0.881318 18.743645 86 6 0 18.428437 1.537188 17.724829 87 6 0 18.790363 0.959864 16.436418 88 6 0 19.696676 -0.033377 16.683607 89 6 0 19.862217 -0.059287 18.144576 90 6 0 18.241215 1.424198 15.121024 91 6 0 20.386437 -0.923707 15.685562 92 6 0 19.855523 -2.387412 15.603135 93 6 0 20.801824 -3.472217 16.158141 94 8 0 21.837055 -3.120812 16.801215 95 8 0 20.472342 -4.659527 15.933190 96 1 0 17.150284 1.309111 15.075827 97 1 0 18.462828 2.484306 14.937095 98 1 0 18.664337 0.850351 14.292003 99 1 0 14.768442 5.226122 22.036535 100 1 0 16.017625 6.444837 21.745265 101 1 0 14.714473 6.208599 20.571395 102 1 0 19.509653 0.004106 26.338405 103 1 0 20.456662 1.471103 26.593731 104 1 0 18.771824 1.388776 27.142631 105 1 0 22.790069 -1.574786 24.040127 106 1 0 21.613720 -2.896070 24.019807 107 1 0 23.086649 -2.989250 23.028911 108 1 0 18.896156 -2.485300 16.125798 109 1 0 19.651265 -2.653593 14.559312 110 1 0 15.680064 7.108900 18.716706 111 1 0 17.026788 6.596934 17.679618 112 1 0 15.420964 6.907017 16.973499 113 1 0 18.825829 3.844427 27.265999 114 1 0 18.931522 5.044206 25.968907 115 1 0 17.612264 5.135354 27.156439 116 1 0 23.963205 -2.477422 18.642828 117 1 0 24.057344 -1.362332 20.006694 118 1 0 20.281625 -0.459549 14.698373 119 1 0 21.458876 -0.972395 15.901609 120 1 0 22.824861 -3.740630 21.024601 121 1 0 22.069773 -3.483718 19.449307 122 1 0 17.138992 3.008978 16.979402 123 1 0 16.698468 4.381333 23.171020 124 1 0 20.682708 -0.436361 24.461034 125 1 0 21.239646 -1.689894 18.245269 126 1 0 15.859195 4.499514 17.125646 127 1 0 16.772000 4.248730 25.024032 128 6 0 20.577281 6.213826 17.436860 129 8 0 19.479290 6.712553 17.654310 130 6 0 20.868548 5.383647 16.196931 131 1 0 21.271086 6.026063 15.403753 132 1 0 21.590453 4.585020 16.393841 133 1 0 19.932755 4.948940 15.840603 134 7 0 22.567166 8.952052 18.773517 135 1 0 22.489628 8.525598 17.862558 136 1 0 22.879014 9.908347 18.862055 137 6 0 12.396922 3.989640 24.701808 138 8 0 12.476979 4.289032 23.518158 139 6 0 11.395513 4.637473 25.642422 140 1 0 10.394202 4.252289 25.418213 141 1 0 11.607578 4.452885 26.700204 142 1 0 11.382121 5.714252 25.455606 143 7 0 12.819082 0.705571 23.593659 144 1 0 12.612842 -0.065927 22.965809 145 1 0 12.279276 0.814876 24.439342 146 6 0 10.895179 3.517073 21.159676 147 8 0 10.046216 2.653280 20.961550 148 6 0 10.751973 4.563398 22.251701 149 1 0 10.529127 4.057310 23.195461 150 1 0 11.640225 5.185076 22.390842 151 1 0 9.895160 5.203319 22.013212 152 7 0 10.457744 -0.950907 21.109044 153 1 0 10.554247 -0.764436 20.113561 154 1 0 9.540088 -0.812138 21.514758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0260842 0.0169277 0.0156863 Leave Link 202 at Mon Mar 31 23:01:31 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 19074.4976703671 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Mon Mar 31 23:01:31 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 76409 LenP2D= 221658. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.25D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1248 1235 1241 1244 1248 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Mon Mar 31 23:01:35 2025, MaxMem= 4026531840 cpu: 62.4 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 31 23:01:35 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.207410 0.127185 0.189840 Rot= 0.999995 -0.000097 -0.002602 0.001591 Ang= -0.35 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.61307156332 Leave Link 401 at Mon Mar 31 23:01:46 2025, MaxMem= 4026531840 cpu: 193.6 elap: 10.8 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4818.88668072721 DIIS: error= 8.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4818.88668072721 IErMin= 1 ErrMin= 8.75D-03 ErrMax= 8.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-01 BMatP= 3.27D-01 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.761 Goal= None Shift= 0.000 GapD= 0.761 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.50D-04 MaxDP=1.47D-01 OVMax= 1.58D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 9.50D-04 CP: 9.96D-01 E= -4819.40261602054 Delta-E= -0.515935293322 Rises=F Damp=F DIIS: error= 6.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.40261602054 IErMin= 2 ErrMin= 6.14D-03 ErrMax= 6.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-02 BMatP= 3.27D-01 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.14D-02 Coeff-Com: 0.125D+00 0.875D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.117D+00 0.883D+00 Gap= -0.033 Goal= None Shift= 0.000 RMSDP=8.73D-04 MaxDP=1.83D-01 DE=-5.16D-01 OVMax= 7.08D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.65D-04 CP: 9.93D-01 8.76D-01 E= -4818.18673453088 Delta-E= 1.215881489654 Rises=F Damp=F DIIS: error= 5.63D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.40261602054 IErMin= 2 ErrMin= 6.14D-03 ErrMax= 5.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D+00 BMatP= 4.66D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.895D+00 0.105D+00 Coeff: 0.000D+00 0.895D+00 0.105D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.49D-04 MaxDP=1.98D-01 DE= 1.22D+00 OVMax= 8.42D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.79D-04 CP: 9.93D-01 9.18D-01 4.13D-01 E= -4818.59927846634 Delta-E= -0.412543935461 Rises=F Damp=F DIIS: error= 4.24D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.40261602054 IErMin= 2 ErrMin= 6.14D-03 ErrMax= 4.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-01 BMatP= 4.66D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.000D+00 0.864D+00 0.924D-01 0.438D-01 Coeff: 0.000D+00 0.864D+00 0.924D-01 0.438D-01 Gap= -0.019 Goal= None Shift= 0.000 RMSDP=7.61D-04 MaxDP=2.07D-01 DE=-4.13D-01 OVMax= 8.96D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 3.23D-04 CP: 9.95D-01 9.22D-01 2.16D-01 1.74D-02 E= -4819.38014781126 Delta-E= -0.780869344911 Rises=F Damp=F DIIS: error= 7.46D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.40261602054 IErMin= 2 ErrMin= 6.14D-03 ErrMax= 7.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-02 BMatP= 4.66D-02 IDIUse=3 WtCom= 1.04D-01 WtEn= 8.96D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.153D-01 0.578D+00 0.743D-01 0.686D-01 0.294D+00 Coeff-En: 0.000D+00 0.599D+00 0.494D-01 0.525D-01 0.299D+00 Coeff: -0.159D-02 0.597D+00 0.520D-01 0.541D-01 0.299D+00 Gap= 0.004 Goal= None Shift= 0.000 RMSDP=4.21D-04 MaxDP=1.37D-01 DE=-7.81D-01 OVMax= 2.61D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 3.07D-04 CP: 9.95D-01 9.38D-01 3.85D-01 7.25D-02 2.42D-01 E= -4819.21906353600 Delta-E= 0.161084275253 Rises=F Damp=F DIIS: error= 2.18D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.40261602054 IErMin= 2 ErrMin= 6.14D-03 ErrMax= 2.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-01 BMatP= 4.66D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 forward-backward iterations Coeff-En: 0.000D+00 0.504D+00 0.000D+00 0.266D-01 0.299D+00 0.170D+00 Coeff: 0.000D+00 0.504D+00 0.000D+00 0.266D-01 0.299D+00 0.170D+00 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=4.68D-04 MaxDP=7.99D-02 DE= 1.61D-01 OVMax= 4.99D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 2.06D-04 CP: 9.95D-01 9.86D-01 1.18D-01 4.12D-01 -2.11D-02 CP: 1.97D-01 E= -4819.35145562746 Delta-E= -0.132392091462 Rises=F Damp=F DIIS: error= 1.29D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -4819.40261602054 IErMin= 2 ErrMin= 6.14D-03 ErrMax= 1.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-02 BMatP= 4.66D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.000D+00 0.390D+00 0.000D+00 0.000D+00 0.300D+00 0.141D+00 Coeff-En: 0.169D+00 Coeff: 0.000D+00 0.390D+00 0.000D+00 0.000D+00 0.300D+00 0.141D+00 Coeff: 0.169D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=4.18D-04 MaxDP=8.25D-02 DE=-1.32D-01 OVMax= 4.91D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-04 CP: 9.95D-01 1.01D+00 7.86D-02 -1.54D-02 4.51D-01 CP: -1.00D-03 -7.87D-02 E= -4819.42792379491 Delta-E= -0.076468167445 Rises=F Damp=F DIIS: error= 3.91D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.42792379491 IErMin= 8 ErrMin= 3.91D-03 ErrMax= 3.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-02 BMatP= 4.66D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.91D-02 EnCoef did 5 forward-backward iterations Coeff-Com: -0.166D-01 0.266D+00 0.499D-02-0.124D-01 0.226D+00 0.133D+00 Coeff-Com: 0.169D+00 0.230D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.260D-01 0.138D+00 Coeff-En: 0.171D+00 0.666D+00 Coeff: -0.160D-01 0.255D+00 0.480D-02-0.119D-01 0.218D+00 0.133D+00 Coeff: 0.169D+00 0.247D+00 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=3.45D-04 MaxDP=5.80D-02 DE=-7.65D-02 OVMax= 4.11D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 7.66D-05 CP: 9.96D-01 9.62D-01 2.43D-01 1.41D-01 4.14D-01 CP: 6.43D-01 3.04D-01 -6.49D-01 E= -4819.40489152272 Delta-E= 0.023032272187 Rises=F Damp=F DIIS: error= 8.53D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4819.42792379491 IErMin= 8 ErrMin= 3.91D-03 ErrMax= 8.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-02 BMatP= 1.92D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.91D-02 EnCoef did 5 forward-backward iterations Coeff-Com: -0.730D-02 0.111D+00 0.658D-02 0.322D-03 0.808D-01 0.233D-01 Coeff-Com: 0.897D-01 0.436D+00 0.259D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.626D-01 0.580D+00 0.357D+00 Coeff: -0.702D-02 0.107D+00 0.632D-02 0.309D-03 0.777D-01 0.224D-01 Coeff: 0.887D-01 0.442D+00 0.263D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=3.67D-02 DE= 2.30D-02 OVMax= 2.36D-01 Cycle 10 Pass 1 IDiag 1: RMSU= 3.92D-05 CP: 9.96D-01 9.96D-01 9.79D-02 9.66D-02 3.57D-01 CP: 2.23D-01 4.32D-01 1.89D-01 1.11D-01 E= -4819.44689561808 Delta-E= -0.042004095361 Rises=F Damp=F DIIS: error= 3.40D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.44689561808 IErMin=10 ErrMin= 3.40D-03 ErrMax= 3.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-03 BMatP= 1.92D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.40D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.316D-03-0.604D-02 0.604D-02 0.731D-02-0.172D-01-0.373D-01 Coeff-Com: -0.429D-01 0.334D+00 0.297D+00 0.460D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.265D-02 Coeff-En: 0.000D+00 0.294D+00 0.234D+00 0.469D+00 Coeff: -0.305D-03-0.583D-02 0.583D-02 0.706D-02-0.166D-01-0.359D-01 Coeff: -0.414D-01 0.332D+00 0.295D+00 0.460D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=2.12D-02 DE=-4.20D-02 OVMax= 1.36D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 3.38D-05 CP: 9.96D-01 9.83D-01 1.58D-01 6.74D-02 4.32D-01 CP: 4.44D-01 2.40D-01 -1.34D-02 5.05D-01 -1.16D-01 E= -4819.44534514578 Delta-E= 0.001550472305 Rises=F Damp=F DIIS: error= 3.27D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4819.44689561808 IErMin=11 ErrMin= 3.27D-03 ErrMax= 3.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-03 BMatP= 2.23D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.40D-02 EnCoef did 3 forward-backward iterations Coeff-Com: 0.228D-03-0.723D-02 0.400D-02 0.489D-02-0.186D-01-0.410D-01 Coeff-Com: -0.467D-01 0.173D+00 0.123D+00 0.463D+00 0.345D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.111D+00 0.000D+00 0.426D+00 0.463D+00 Coeff: 0.220D-03-0.698D-02 0.386D-02 0.473D-02-0.180D-01-0.396D-01 Coeff: -0.451D-01 0.170D+00 0.119D+00 0.462D+00 0.349D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=5.38D-05 MaxDP=1.08D-02 DE= 1.55D-03 OVMax= 5.54D-02 Cycle 12 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 9.96D-01 9.90D-01 1.28D-01 6.78D-02 4.26D-01 CP: 3.38D-01 2.85D-01 7.32D-02 4.01D-01 3.04D-01 CP: 4.20D-01 E= -4819.44975001669 Delta-E= -0.004404870910 Rises=F Damp=F DIIS: error= 7.61D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.44975001669 IErMin=12 ErrMin= 7.61D-04 ErrMax= 7.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-04 BMatP= 2.23D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.61D-03 EnCoef did 3 forward-backward iterations Coeff-Com: -0.238D-03 0.545D-03 0.292D-02 0.195D-02-0.676D-02-0.243D-01 Coeff-Com: -0.271D-01 0.940D-01 0.316D-01 0.324D+00 0.280D+00 0.324D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.362D-01 0.000D+00 0.106D+00 0.000D+00 0.858D+00 Coeff: -0.236D-03 0.541D-03 0.290D-02 0.193D-02-0.671D-02-0.241D-01 Coeff: -0.269D-01 0.936D-01 0.313D-01 0.322D+00 0.278D+00 0.328D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.70D-03 DE=-4.40D-03 OVMax= 1.31D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 6.93D-06 CP: 9.96D-01 9.90D-01 1.26D-01 7.33D-02 4.22D-01 CP: 3.33D-01 3.08D-01 6.68D-02 3.79D-01 4.22D-01 CP: 4.71D-01 2.45D-01 E= -4819.44988438140 Delta-E= -0.000134364716 Rises=F Damp=F DIIS: error= 3.42D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.44988438140 IErMin=13 ErrMin= 3.42D-04 ErrMax= 3.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 3.24D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 EnCoef did 2 forward-backward iterations Coeff-Com: -0.317D-03 0.273D-02 0.989D-03 0.167D-02-0.357D-03-0.756D-02 Coeff-Com: -0.156D-01 0.510D-01-0.202D-01 0.161D+00 0.147D+00 0.288D+00 Coeff-Com: 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.439D-01 0.000D+00 0.163D-01 0.000D+00 0.166D+00 Coeff-En: 0.774D+00 Coeff: -0.316D-03 0.272D-02 0.986D-03 0.166D-02-0.356D-03-0.753D-02 Coeff: -0.156D-01 0.510D-01-0.202D-01 0.160D+00 0.146D+00 0.287D+00 Coeff: 0.394D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.74D-03 DE=-1.34D-04 OVMax= 1.34D-02 Cycle 14 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 9.96D-01 9.91D-01 1.24D-01 6.36D-02 4.27D-01 CP: 3.17D-01 2.80D-01 1.25D-01 3.44D-01 4.00D-01 CP: 4.87D-01 4.59D-01 5.89D-01 E= -4819.45006456679 Delta-E= -0.000180185387 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.45006456679 IErMin=14 ErrMin= 2.23D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.211D-03 0.217D-02 0.214D-03 0.828D-03 0.980D-03-0.162D-02 Coeff-Com: -0.407D-02 0.217D-01-0.279D-01 0.573D-01 0.542D-01 0.157D+00 Coeff-Com: 0.295D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.211D-03 0.216D-02 0.213D-03 0.826D-03 0.978D-03-0.162D-02 Coeff: -0.406D-02 0.216D-01-0.279D-01 0.572D-01 0.541D-01 0.157D+00 Coeff: 0.294D+00 0.446D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=7.49D-04 DE=-1.80D-04 OVMax= 3.27D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 9.96D-01 9.91D-01 1.22D-01 6.41D-02 4.24D-01 CP: 3.12D-01 2.84D-01 1.34D-01 3.39D-01 4.13D-01 CP: 4.91D-01 4.56D-01 7.30D-01 7.79D-01 E= -4819.45008359390 Delta-E= -0.000019027106 Rises=F Damp=F DIIS: error= 5.80D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.45008359390 IErMin=15 ErrMin= 5.80D-05 ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.116D-02 0.173D-04 0.483D-03 0.556D-03-0.429D-03 Coeff-Com: -0.319D-03 0.814D-02-0.183D-01 0.173D-01 0.170D-01 0.714D-01 Coeff-Com: 0.147D+00 0.299D+00 0.457D+00 Coeff: -0.110D-03 0.116D-02 0.173D-04 0.483D-03 0.556D-03-0.429D-03 Coeff: -0.319D-03 0.814D-02-0.183D-01 0.173D-01 0.170D-01 0.714D-01 Coeff: 0.147D+00 0.299D+00 0.457D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=4.72D-04 DE=-1.90D-05 OVMax= 1.86D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 9.50D-07 CP: 9.96D-01 9.92D-01 1.21D-01 6.42D-02 4.24D-01 CP: 3.09D-01 2.86D-01 1.40D-01 3.36D-01 4.22D-01 CP: 4.89D-01 4.53D-01 7.74D-01 1.01D+00 9.17D-01 E= -4819.45008582721 Delta-E= -0.000002233315 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.45008582721 IErMin=16 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-07 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-04-0.537D-03-0.905D-04-0.167D-03-0.367D-03 0.306D-03 Coeff-Com: 0.239D-02-0.701D-02 0.351D-02-0.202D-01-0.171D-01-0.358D-01 Coeff-Com: -0.717D-01-0.364D-01 0.443D+00 0.740D+00 Coeff: 0.515D-04-0.537D-03-0.905D-04-0.167D-03-0.367D-03 0.306D-03 Coeff: 0.239D-02-0.701D-02 0.351D-02-0.202D-01-0.171D-01-0.358D-01 Coeff: -0.717D-01-0.364D-01 0.443D+00 0.740D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=3.63D-04 DE=-2.23D-06 OVMax= 1.45D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 5.87D-07 CP: 9.96D-01 9.92D-01 1.21D-01 6.52D-02 4.22D-01 CP: 3.10D-01 2.89D-01 1.39D-01 3.38D-01 4.29D-01 CP: 4.98D-01 4.67D-01 8.59D-01 1.18D+00 1.55D+00 CP: 1.09D+00 E= -4819.45008621742 Delta-E= -0.000000390210 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.45008621742 IErMin=16 ErrMin= 1.61D-05 ErrMax= 4.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-07 BMatP= 3.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-04-0.450D-03-0.977D-04-0.225D-03-0.158D-04 0.553D-03 Coeff-Com: 0.122D-02-0.605D-02 0.610D-02-0.196D-01-0.159D-01-0.362D-01 Coeff-Com: -0.757D-01-0.609D-01 0.216D+00 0.532D+00 0.459D+00 Coeff: 0.451D-04-0.450D-03-0.977D-04-0.225D-03-0.158D-04 0.553D-03 Coeff: 0.122D-02-0.605D-02 0.610D-02-0.196D-01-0.159D-01-0.362D-01 Coeff: -0.757D-01-0.609D-01 0.216D+00 0.532D+00 0.459D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.66D-04 DE=-3.90D-07 OVMax= 7.86D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 9.96D-01 9.92D-01 1.21D-01 6.47D-02 4.23D-01 CP: 3.11D-01 2.87D-01 1.39D-01 3.39D-01 4.29D-01 CP: 5.02D-01 4.74D-01 8.99D-01 1.31D+00 1.64D+00 CP: 1.35D+00 8.43D-01 E= -4819.45008720304 Delta-E= -0.000000985616 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.45008720304 IErMin=18 ErrMin= 6.69D-06 ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-08 BMatP= 3.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-05-0.655D-04-0.476D-04-0.924D-04 0.272D-03 0.247D-03 Coeff-Com: -0.152D-03-0.152D-02 0.316D-02-0.793D-02-0.640D-02-0.116D-01 Coeff-Com: -0.312D-01-0.190D-01-0.648D-01-0.407D-01 0.230D+00 0.950D+00 Coeff: 0.907D-05-0.655D-04-0.476D-04-0.924D-04 0.272D-03 0.247D-03 Coeff: -0.152D-03-0.152D-02 0.316D-02-0.793D-02-0.640D-02-0.116D-01 Coeff: -0.312D-01-0.190D-01-0.648D-01-0.407D-01 0.230D+00 0.950D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.86D-04 DE=-9.86D-07 OVMax= 7.24D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 9.96D-01 9.92D-01 1.21D-01 6.42D-02 4.24D-01 CP: 3.11D-01 2.85D-01 1.40D-01 3.40D-01 4.31D-01 CP: 5.07D-01 4.88D-01 9.46D-01 1.48D+00 1.88D+00 CP: 1.60D+00 1.27D+00 1.54D+00 E= -4819.45008732599 Delta-E= -0.000000122953 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.45008732599 IErMin=18 ErrMin= 6.69D-06 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 6.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-05 0.860D-04-0.123D-04-0.205D-04 0.197D-03-0.838D-04 Coeff-Com: -0.148D-05-0.685D-03 0.136D-02-0.268D-02-0.286D-02-0.444D-02 Coeff-Com: -0.141D-01-0.183D-01-0.116D+00-0.202D+00 0.241D-01 0.796D+00 Coeff-Com: 0.539D+00 Coeff: 0.148D-05 0.860D-04-0.123D-04-0.205D-04 0.197D-03-0.838D-04 Coeff: -0.148D-05-0.685D-03 0.136D-02-0.268D-02-0.286D-02-0.444D-02 Coeff: -0.141D-01-0.183D-01-0.116D+00-0.202D+00 0.241D-01 0.796D+00 Coeff: 0.539D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=6.41D-07 MaxDP=2.36D-04 DE=-1.23D-07 OVMax= 4.67D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 9.96D-01 9.92D-01 1.21D-01 6.43D-02 4.24D-01 CP: 3.11D-01 2.86D-01 1.41D-01 3.40D-01 4.33D-01 CP: 5.09D-01 4.95D-01 9.73D-01 1.58D+00 2.06D+00 CP: 1.83D+00 1.52D+00 2.09D+00 9.59D-01 E= -4819.45008751826 Delta-E= -0.000000192271 Rises=F Damp=F DIIS: error= 4.53D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.45008751826 IErMin=20 ErrMin= 4.53D-06 ErrMax= 4.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 6.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-05 0.875D-04 0.207D-05-0.466D-05 0.103D-03-0.903D-04 Coeff-Com: 0.109D-03-0.472D-03 0.450D-03-0.217D-03-0.901D-03-0.205D-02 Coeff-Com: -0.665D-03-0.146D-01-0.377D-01-0.798D-01-0.281D-02 0.232D+00 Coeff-Com: 0.187D+00 0.720D+00 Coeff: -0.265D-05 0.875D-04 0.207D-05-0.466D-05 0.103D-03-0.903D-04 Coeff: 0.109D-03-0.472D-03 0.450D-03-0.217D-03-0.901D-03-0.205D-02 Coeff: -0.665D-03-0.146D-01-0.377D-01-0.798D-01-0.281D-02 0.232D+00 Coeff: 0.187D+00 0.720D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=6.65D-05 DE=-1.92D-07 OVMax= 2.43D-04 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.45008754668 Delta-E= -0.000000028420 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.45008754668 IErMin=20 ErrMin= 3.63D-06 ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-05 0.103D-03 0.242D-05 0.947D-04-0.978D-05 0.241D-04 Coeff-Com: -0.304D-04-0.221D-03 0.941D-03 0.287D-03-0.268D-03 0.792D-02 Coeff-Com: -0.516D-02 0.249D-01 0.279D-01-0.140D-01-0.162D+00-0.115D+00 Coeff-Com: 0.585D+00 0.650D+00 Coeff: -0.823D-05 0.103D-03 0.242D-05 0.947D-04-0.978D-05 0.241D-04 Coeff: -0.304D-04-0.221D-03 0.941D-03 0.287D-03-0.268D-03 0.792D-02 Coeff: -0.516D-02 0.249D-01 0.279D-01-0.140D-01-0.162D+00-0.115D+00 Coeff: 0.585D+00 0.650D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=5.48D-05 DE=-2.84D-08 OVMax= 1.41D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 E= -4819.45008753698 Delta-E= 0.000000009699 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.45008754668 IErMin=19 ErrMin= 3.63D-06 ErrMax= 4.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 5.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-05 0.658D-04 0.861D-04 0.356D-04-0.939D-04 0.353D-03 Coeff-Com: -0.287D-03 0.111D-03-0.105D-03-0.482D-03 0.458D-02 0.128D-02 Coeff-Com: 0.364D-01 0.602D-01-0.124D-01-0.208D+00-0.163D+00 0.103D+00 Coeff-Com: 0.420D+00 0.759D+00 Coeff: -0.709D-05 0.658D-04 0.861D-04 0.356D-04-0.939D-04 0.353D-03 Coeff: -0.287D-03 0.111D-03-0.105D-03-0.482D-03 0.458D-02 0.128D-02 Coeff: 0.364D-01 0.602D-01-0.124D-01-0.208D+00-0.163D+00 0.103D+00 Coeff: 0.420D+00 0.759D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=5.15D-05 DE= 9.70D-09 OVMax= 1.02D-04 Cycle 23 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.10D+00 E= -4819.45008755775 Delta-E= -0.000000020769 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.45008755775 IErMin=20 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 5.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-05 0.108D-04 0.131D-04-0.717D-04 0.305D-03-0.103D-03 Coeff-Com: -0.377D-03-0.295D-03-0.762D-03-0.741D-03 0.193D-02 0.292D-01 Coeff-Com: 0.523D-01-0.961D-02-0.147D+00-0.964D-01-0.113D+00 0.658D-01 Coeff-Com: 0.556D+00 0.663D+00 Coeff: 0.153D-05 0.108D-04 0.131D-04-0.717D-04 0.305D-03-0.103D-03 Coeff: -0.377D-03-0.295D-03-0.762D-03-0.741D-03 0.193D-02 0.292D-01 Coeff: 0.523D-01-0.961D-02-0.147D+00-0.964D-01-0.113D+00 0.658D-01 Coeff: 0.556D+00 0.663D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=9.00D-08 MaxDP=3.24D-05 DE=-2.08D-08 OVMax= 7.32D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 3.45D-08 CP: 1.00D+00 1.30D+00 1.50D+00 E= -4819.45008756084 Delta-E= -0.000000003092 Rises=F Damp=F DIIS: error= 8.41D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.45008756084 IErMin=20 ErrMin= 8.41D-07 ErrMax= 8.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 3.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-04-0.202D-04-0.194D-04 0.129D-03 0.141D-04-0.485D-03 Coeff-Com: -0.271D-03-0.503D-03-0.308D-02 0.918D-03 0.118D-01 0.253D-01 Coeff-Com: -0.148D-02-0.519D-01-0.245D-01-0.135D+00-0.105D+00 0.175D+00 Coeff-Com: 0.585D+00 0.525D+00 Coeff: -0.212D-04-0.202D-04-0.194D-04 0.129D-03 0.141D-04-0.485D-03 Coeff: -0.271D-03-0.503D-03-0.308D-02 0.918D-03 0.118D-01 0.253D-01 Coeff: -0.148D-02-0.519D-01-0.245D-01-0.135D+00-0.105D+00 0.175D+00 Coeff: 0.585D+00 0.525D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=6.42D-08 MaxDP=2.14D-05 DE=-3.09D-09 OVMax= 4.50D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.33D+00 1.91D+00 1.02D+00 E= -4819.45008756246 Delta-E= -0.000000001619 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.45008756246 IErMin=20 ErrMin= 3.51D-07 ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-04-0.189D-04 0.253D-04 0.235D-05-0.145D-03 0.139D-04 Coeff-Com: 0.115D-03-0.189D-02 0.518D-03 0.831D-03 0.742D-02 0.365D-02 Coeff-Com: -0.841D-02-0.484D-02-0.688D-01-0.655D-01 0.961D-02 0.204D+00 Coeff-Com: 0.369D+00 0.555D+00 Coeff: -0.144D-04-0.189D-04 0.253D-04 0.235D-05-0.145D-03 0.139D-04 Coeff: 0.115D-03-0.189D-02 0.518D-03 0.831D-03 0.742D-02 0.365D-02 Coeff: -0.841D-02-0.484D-02-0.688D-01-0.655D-01 0.961D-02 0.204D+00 Coeff: 0.369D+00 0.555D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=5.31D-06 DE=-1.62D-09 OVMax= 1.56D-05 Cycle 26 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.40D+00 1.95D+00 1.23D+00 1.04D+00 E= -4819.45008756142 Delta-E= 0.000000001040 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.45008756246 IErMin=20 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-05-0.811D-05-0.192D-04 0.933D-04 0.174D-03 0.474D-03 Coeff-Com: -0.194D-03 0.580D-03-0.592D-02-0.674D-02 0.384D-02 0.210D-01 Coeff-Com: 0.919D-02-0.776D-02-0.109D-01-0.403D-01-0.572D-01 0.645D-01 Coeff-Com: 0.310D+00 0.719D+00 Coeff: 0.243D-05-0.811D-05-0.192D-04 0.933D-04 0.174D-03 0.474D-03 Coeff: -0.194D-03 0.580D-03-0.592D-02-0.674D-02 0.384D-02 0.210D-01 Coeff: 0.919D-02-0.776D-02-0.109D-01-0.403D-01-0.572D-01 0.645D-01 Coeff: 0.310D+00 0.719D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=3.13D-06 DE= 1.04D-09 OVMax= 6.40D-06 Cycle 27 Pass 1 IDiag 1: RMSU= 8.36D-09 CP: 1.00D+00 1.42D+00 1.96D+00 1.32D+00 1.28D+00 CP: 8.99D-01 E= -4819.45008756117 Delta-E= 0.000000000251 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 27 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.45008756246 IErMin=20 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 4.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-04-0.178D-05 0.157D-04 0.780D-04 0.216D-03-0.531D-04 Coeff-Com: 0.408D-03-0.297D-02-0.265D-02 0.285D-02 0.901D-02 0.159D-02 Coeff-Com: -0.999D-02-0.541D-03-0.122D-01-0.641D-01-0.270D-01 0.613D-01 Coeff-Com: 0.522D+00 0.522D+00 Coeff: -0.123D-04-0.178D-05 0.157D-04 0.780D-04 0.216D-03-0.531D-04 Coeff: 0.408D-03-0.297D-02-0.265D-02 0.285D-02 0.901D-02 0.159D-02 Coeff: -0.999D-02-0.541D-03-0.122D-01-0.641D-01-0.270D-01 0.613D-01 Coeff: 0.522D+00 0.522D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=3.63D-06 DE= 2.51D-10 OVMax= 8.79D-06 Cycle 28 Pass 1 IDiag 1: RMSU= 3.90D-09 CP: 1.00D+00 1.46D+00 1.99D+00 1.38D+00 1.36D+00 CP: 9.21D-01 1.27D+00 E= -4819.45008756213 Delta-E= -0.000000000960 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 28 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -4819.45008756246 IErMin=19 ErrMin= 1.42D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-12 BMatP= 1.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-05-0.970D-05 0.139D-04 0.553D-04 0.330D-04 0.161D-03 Coeff-Com: -0.860D-03 0.214D-04 0.152D-02 0.762D-03-0.286D-02-0.514D-02 Coeff-Com: 0.110D-01 0.105D-01-0.383D-01-0.560D-01-0.611D-01 0.198D+00 Coeff-Com: 0.340D+00 0.602D+00 Coeff: -0.540D-05-0.970D-05 0.139D-04 0.553D-04 0.330D-04 0.161D-03 Coeff: -0.860D-03 0.214D-04 0.152D-02 0.762D-03-0.286D-02-0.514D-02 Coeff: 0.110D-01 0.105D-01-0.383D-01-0.560D-01-0.611D-01 0.198D+00 Coeff: 0.340D+00 0.602D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.93D-09 MaxDP=1.07D-06 DE=-9.60D-10 OVMax= 2.66D-06 Cycle 29 Pass 1 IDiag 1: RMSU= 1.84D-09 CP: 1.00D+00 1.46D+00 2.00D+00 1.41D+00 1.44D+00 CP: 1.09D+00 1.33D+00 9.58D-01 E= -4819.45008756143 Delta-E= 0.000000000706 Rises=F Damp=F DIIS: error= 9.16D-08 at cycle 29 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -4819.45008756246 IErMin=20 ErrMin= 9.16D-08 ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 9.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-05-0.763D-05-0.407D-05 0.777D-04 0.174D-04 0.794D-04 Coeff-Com: 0.748D-03 0.473D-03-0.195D-02-0.317D-02 0.568D-03 0.131D-01 Coeff-Com: 0.150D-01-0.147D-01-0.482D-01-0.789D-01 0.101D-01 0.108D+00 Coeff-Com: 0.408D+00 0.591D+00 Coeff: -0.414D-05-0.763D-05-0.407D-05 0.777D-04 0.174D-04 0.794D-04 Coeff: 0.748D-03 0.473D-03-0.195D-02-0.317D-02 0.568D-03 0.131D-01 Coeff: 0.150D-01-0.147D-01-0.482D-01-0.789D-01 0.101D-01 0.108D+00 Coeff: 0.408D+00 0.591D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.00D-09 MaxDP=6.33D-07 DE= 7.06D-10 OVMax= 2.45D-06 SCF Done: E(RB3LYP) = -4819.45008756 A.U. after 29 cycles NFock= 29 Conv=0.30D-08 -V/T= 2.0162 KE= 4.742408673368D+03 PE=-4.952252699982D+04 EE= 2.088617056853D+04 Leave Link 502 at Mon Mar 31 23:14:39 2025, MaxMem= 4026531840 cpu: 13885.9 elap: 773.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 31 23:14:39 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 76409 LenP2D= 221658. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Mar 31 23:14:40 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 31 23:14:40 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Mon Mar 31 23:16:07 2025, MaxMem= 4026531840 cpu: 1564.3 elap: 87.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.80335391D+01 3.95449222D+00-7.29705874D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000413404 0.004367330 -0.003296222 2 1 -0.001640912 -0.003436478 0.001386702 3 6 0.001271736 0.001047517 0.002359665 4 1 -0.000041996 -0.000458998 0.000987087 5 6 -0.001249196 0.000083191 -0.000841235 6 1 0.000621159 0.000982418 0.000508961 7 1 -0.000090728 -0.000242237 0.000326999 8 6 -0.003704847 -0.004500682 0.002124516 9 7 0.003690779 0.005867392 -0.000799779 10 6 -0.009465862 -0.003945662 0.006485619 11 1 -0.000126617 -0.000185468 -0.000264168 12 7 0.009827115 -0.000798611 -0.010274695 13 6 0.005100479 0.006340002 0.000371622 14 1 -0.000891118 -0.000551156 0.000373727 15 6 -0.003167683 -0.005383469 -0.000709253 16 8 0.000689496 0.002729304 0.000556504 17 7 -0.005230927 0.004940191 -0.002480116 18 1 -0.000572623 -0.000749427 0.000295763 19 6 0.006945929 0.002234525 -0.001243699 20 1 0.000786660 0.001196363 0.001992333 21 6 0.000375543 -0.002471000 0.000217546 22 1 -0.000501554 -0.000131514 -0.000034960 23 1 0.000544549 0.000138126 0.000668335 24 16 -0.006611256 0.001528727 0.000875809 25 6 -0.018023198 0.031680941 0.048289665 26 8 -0.052381927 0.066202120 0.036230038 27 7 -0.003385034 -0.001628786 0.000271218 28 1 0.000359023 -0.000430355 0.000154405 29 6 0.001117380 -0.000955436 0.000764857 30 1 -0.000512363 0.000448108 0.000513549 31 6 0.000062203 0.000269563 0.000457143 32 1 0.000989095 0.000612169 -0.000708948 33 1 -0.000406205 -0.000089316 0.000287004 34 16 -0.002041364 -0.000072173 -0.004327147 35 6 0.003352093 -0.000973962 0.005607169 36 8 -0.004344533 -0.003705462 -0.003950917 37 7 -0.025538934 0.001347882 -0.016868164 38 1 0.001832821 -0.004158949 -0.013741703 39 6 0.005549163 0.002803613 -0.005292294 40 1 -0.001274469 -0.000697137 0.001642702 41 6 0.021955064 -0.030726277 -0.008285518 42 1 0.032185198 -0.053904707 -0.025485952 43 1 -0.001391686 -0.004725302 -0.003311304 44 6 0.008712745 -0.006190285 -0.008577006 45 7 -0.003882801 -0.004903858 0.001166107 46 6 0.003837146 0.007540496 0.001952075 47 1 0.000487810 -0.000312287 -0.001658997 48 7 -0.002426832 -0.015359111 -0.009157229 49 6 0.038166939 -0.009088485 -0.002876799 50 1 0.030327481 -0.014103553 -0.012510054 51 6 -0.037598304 -0.024120511 -0.044019163 52 8 -0.143708103 -0.115820385 -0.033687844 53 26 0.000247808 -0.004841901 0.000801831 54 6 -0.003132124 0.003112189 -0.007902468 55 6 0.006915606 -0.008613429 -0.008242092 56 6 0.004791097 -0.003663643 0.008383738 57 6 -0.004183724 0.005465118 0.005302569 58 7 -0.001163509 -0.000177878 -0.005929067 59 6 0.001417677 -0.002564671 0.007544970 60 6 -0.004083442 0.002473097 -0.000418676 61 6 0.001074541 -0.000211798 -0.002629960 62 6 -0.002715210 0.004930275 0.013653563 63 6 0.000668208 -0.000559460 -0.000883128 64 6 0.002518562 0.001649474 -0.004748470 65 6 -0.004467453 -0.002629166 0.003408580 66 6 0.012137079 -0.005566991 0.005900333 67 8 -0.000464287 0.003510089 -0.005277662 68 8 -0.006087548 0.000435435 0.001562904 69 7 0.010269151 -0.004137281 0.005739868 70 6 -0.008545469 0.009542684 -0.001279924 71 6 0.001333216 -0.003734709 -0.003591915 72 6 0.004235423 0.005375918 -0.000924254 73 6 -0.010476905 0.006852776 -0.000759713 74 6 -0.000166435 0.000752499 -0.000317892 75 6 0.003083094 -0.001239364 -0.002214616 76 6 -0.001257599 -0.002537360 -0.000192843 77 7 -0.002881938 0.005461406 0.007375459 78 6 0.000400371 0.000563790 -0.011232281 79 6 0.002453055 -0.003824933 0.004572138 80 6 0.003231389 -0.002817862 -0.003544858 81 6 -0.001564587 0.001467661 -0.010162541 82 6 0.000812381 0.000645935 -0.000508430 83 6 0.003386536 -0.000375801 0.002747975 84 6 -0.000546911 -0.000594241 -0.000506383 85 7 -0.005742300 0.006192775 -0.003057516 86 6 0.006361371 -0.006686368 0.002879057 87 6 -0.000924453 0.001918724 0.001762333 88 6 0.000713627 -0.001844092 0.002411668 89 6 0.004814368 -0.007715517 -0.001330043 90 6 0.000234476 -0.000375115 0.000066033 91 6 -0.001546834 -0.001447962 0.000386630 92 6 -0.001485004 0.004474019 -0.000786854 93 6 0.012824780 -0.006887589 0.008019521 94 8 -0.004281167 0.005406886 -0.001299982 95 8 -0.005489623 -0.000565585 -0.003893371 96 1 -0.000431186 0.000233288 -0.000259330 97 1 -0.000258776 0.000526456 -0.000254737 98 1 0.000064095 -0.000104874 -0.000252784 99 1 -0.000373725 0.000418392 0.000459917 100 1 -0.000087299 0.000307513 0.000507912 101 1 -0.000177214 0.000488473 -0.000040331 102 1 0.000221748 -0.000238496 0.000027849 103 1 0.000350276 -0.000187755 0.000402999 104 1 -0.000318950 0.000471075 0.000707328 105 1 -0.000508087 0.000362105 0.000650803 106 1 -0.000406815 -0.000116762 0.000507170 107 1 0.000778595 0.000330148 -0.000508244 108 1 -0.000323505 0.000292850 0.000175342 109 1 -0.000726184 0.000263748 -0.000618198 110 1 0.000275597 0.000006043 0.000400249 111 1 0.000277628 0.000046916 0.000412258 112 1 -0.000161696 0.000475823 -0.000439676 113 1 0.000421425 -0.000548518 0.000085861 114 1 -0.000075317 -0.000242488 -0.000467537 115 1 -0.000284878 0.000297775 0.000391239 116 1 0.000697148 0.000029497 -0.000467139 117 1 -0.000976917 0.000711806 -0.001079018 118 1 0.000678653 0.000887964 -0.000561893 119 1 0.000098551 -0.001681260 0.001285521 120 1 0.000710535 -0.000620745 -0.000530098 121 1 -0.001494137 0.001631879 -0.000272422 122 1 -0.000260589 0.000041534 -0.000605378 123 1 0.000867759 0.001079515 -0.001094031 124 1 0.000479193 0.000163581 0.000217795 125 1 -0.000036205 -0.000311451 -0.000520292 126 1 -0.001166260 -0.000565626 -0.000170351 127 1 0.000319484 0.000732723 0.003179225 128 6 0.001320676 -0.000698240 0.001434973 129 8 -0.000467835 0.001955705 -0.000933670 130 6 0.000103508 -0.000601258 -0.000426874 131 1 0.000196790 0.000302724 -0.000114705 132 1 -0.000587636 -0.000239983 0.000546848 133 1 0.000058709 -0.000326953 0.000333790 134 7 0.002346872 0.003146564 -0.001906509 135 1 -0.000461619 -0.001051207 0.000330010 136 1 -0.000222406 -0.000368984 0.000214501 137 6 0.016222501 -0.009234127 0.013335335 138 8 0.066589708 -0.018304516 0.052345401 139 6 0.000221929 0.001755916 0.000167431 140 1 -0.000447365 -0.000057394 0.000270701 141 1 0.000180722 -0.000311947 -0.000441264 142 1 -0.000353105 0.000299365 0.000532628 143 7 0.106526743 0.128041717 0.043864614 144 1 0.020539932 0.037271305 0.049062855 145 1 0.002016192 0.001330781 -0.001966402 146 6 0.001204358 0.005490748 0.002013301 147 8 -0.002310902 -0.004706357 -0.001576426 148 6 -0.033370737 0.016937265 -0.028787222 149 1 -0.008563925 0.003872099 -0.011516445 150 1 -0.025982699 0.003614841 -0.017849793 151 1 -0.007412019 -0.001795020 -0.006008579 152 7 0.001822562 0.001986292 0.004494119 153 1 0.001237479 0.002364945 -0.002229835 154 1 -0.000288610 -0.000012386 0.000193022 ------------------------------------------------------------------- Cartesian Forces: Max 0.143708103 RMS 0.015534100 Leave Link 716 at Mon Mar 31 23:16:07 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.112696798 RMS 0.127928583 Search for a local minimum. Step number 2 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12793D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 3.17D-01 DEPred=-3.61D-02 R=-8.79D+00 Trust test=-8.79D+00 RLast= 4.41D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00242 0.00247 0.00251 0.00253 Eigenvalues --- 0.00266 0.00273 0.00275 0.00291 0.00330 Eigenvalues --- 0.00420 0.00433 0.00443 0.00497 0.00531 Eigenvalues --- 0.00533 0.00645 0.00743 0.00759 0.00767 Eigenvalues --- 0.00774 0.00779 0.00787 0.00799 0.00876 Eigenvalues --- 0.00903 0.00913 0.00954 0.00960 0.01051 Eigenvalues --- 0.01061 0.01083 0.01089 0.01135 0.01161 Eigenvalues --- 0.01176 0.01236 0.01283 0.01326 0.01336 Eigenvalues --- 0.01339 0.01384 0.01391 0.01412 0.01426 Eigenvalues --- 0.01466 0.01509 0.01510 0.01562 0.01574 Eigenvalues --- 0.01594 0.01597 0.01657 0.01673 0.01736 Eigenvalues --- 0.01758 0.01805 0.01862 0.01897 0.01919 Eigenvalues --- 0.01923 0.01935 0.01954 0.01977 0.01990 Eigenvalues --- 0.01998 0.02002 0.02011 0.02027 0.02050 Eigenvalues --- 0.02061 0.02072 0.02076 0.02090 0.02102 Eigenvalues --- 0.02166 0.02172 0.02190 0.02209 0.02219 Eigenvalues --- 0.02222 0.02232 0.02234 0.02244 0.02253 Eigenvalues --- 0.02374 0.02388 0.02393 0.02412 0.02565 Eigenvalues --- 0.02571 0.02758 0.02889 0.03085 0.03169 Eigenvalues --- 0.03576 0.03636 0.03742 0.03876 0.04018 Eigenvalues --- 0.04027 0.04061 0.04094 0.04116 0.04184 Eigenvalues --- 0.04252 0.04373 0.04480 0.04545 0.04721 Eigenvalues --- 0.05051 0.05080 0.05103 0.05187 0.05233 Eigenvalues --- 0.05246 0.05272 0.05372 0.05379 0.05401 Eigenvalues --- 0.05434 0.05497 0.05536 0.05543 0.05619 Eigenvalues --- 0.05633 0.05673 0.05758 0.06026 0.06259 Eigenvalues --- 0.06266 0.06288 0.06306 0.06825 0.06879 Eigenvalues --- 0.07021 0.07089 0.07115 0.07121 0.07131 Eigenvalues --- 0.07136 0.07177 0.07203 0.07221 0.07264 Eigenvalues --- 0.07427 0.07513 0.07550 0.07673 0.08127 Eigenvalues --- 0.08908 0.09014 0.09225 0.09294 0.09400 Eigenvalues --- 0.09632 0.09815 0.09852 0.10297 0.10818 Eigenvalues --- 0.11137 0.11207 0.11952 0.12223 0.12609 Eigenvalues --- 0.12741 0.12783 0.12869 0.13114 0.13149 Eigenvalues --- 0.13329 0.14148 0.14218 0.14322 0.14651 Eigenvalues --- 0.14997 0.15380 0.15523 0.15977 0.15990 Eigenvalues --- 0.15990 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16096 Eigenvalues --- 0.16440 0.16726 0.16935 0.17258 0.17342 Eigenvalues --- 0.17623 0.17877 0.18562 0.18876 0.18991 Eigenvalues --- 0.19047 0.19156 0.19278 0.19377 0.19960 Eigenvalues --- 0.20056 0.20593 0.20784 0.21239 0.21278 Eigenvalues --- 0.21944 0.21960 0.21986 0.22009 0.22094 Eigenvalues --- 0.22356 0.22428 0.22505 0.22727 0.22883 Eigenvalues --- 0.22953 0.23316 0.23354 0.23512 0.23738 Eigenvalues --- 0.23758 0.23768 0.23801 0.23895 0.23954 Eigenvalues --- 0.23991 0.24180 0.24530 0.24684 0.24904 Eigenvalues --- 0.24932 0.24937 0.24951 0.24956 0.24962 Eigenvalues --- 0.24965 0.24970 0.24974 0.24977 0.24985 Eigenvalues --- 0.24987 0.24988 0.24989 0.24991 0.24996 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26317 0.26863 0.27300 0.27718 Eigenvalues --- 0.27816 0.28111 0.28366 0.28537 0.28579 Eigenvalues --- 0.28611 0.28675 0.28710 0.28730 0.29783 Eigenvalues --- 0.30334 0.30580 0.30595 0.31347 0.31547 Eigenvalues --- 0.32174 0.32385 0.32432 0.32479 0.32544 Eigenvalues --- 0.33176 0.33240 0.33465 0.33540 0.33614 Eigenvalues --- 0.33783 0.33875 0.33894 0.33907 0.33933 Eigenvalues --- 0.33949 0.33959 0.33971 0.33980 0.33995 Eigenvalues --- 0.34039 0.34051 0.34063 0.34099 0.34139 Eigenvalues --- 0.34147 0.34173 0.34184 0.34194 0.34194 Eigenvalues --- 0.34207 0.34214 0.34230 0.34259 0.34263 Eigenvalues --- 0.34273 0.34280 0.34291 0.34321 0.34323 Eigenvalues --- 0.34375 0.34393 0.34408 0.34410 0.34415 Eigenvalues --- 0.34422 0.34425 0.34427 0.34483 0.34487 Eigenvalues --- 0.34488 0.34503 0.34509 0.34523 0.34530 Eigenvalues --- 0.34533 0.34550 0.34596 0.34614 0.34619 Eigenvalues --- 0.34759 0.34845 0.35461 0.35518 0.35636 Eigenvalues --- 0.35715 0.35730 0.36060 0.36125 0.36149 Eigenvalues --- 0.36253 0.36261 0.36323 0.36643 0.36764 Eigenvalues --- 0.37475 0.37571 0.38652 0.38875 0.39369 Eigenvalues --- 0.39673 0.39966 0.41245 0.42253 0.42368 Eigenvalues --- 0.42776 0.43048 0.43739 0.44625 0.44718 Eigenvalues --- 0.44754 0.45076 0.45139 0.45298 0.45426 Eigenvalues --- 0.45458 0.45627 0.45844 0.45975 0.46026 Eigenvalues --- 0.46189 0.46438 0.47311 0.47792 0.48088 Eigenvalues --- 0.48263 0.48605 0.48901 0.48912 0.49058 Eigenvalues --- 0.49194 0.50435 0.50511 0.50867 0.51262 Eigenvalues --- 0.51440 0.52131 0.52234 0.52664 0.53291 Eigenvalues --- 0.53419 0.55474 0.60657 0.62122 0.76895 Eigenvalues --- 0.79420 0.80875 0.82973 0.89870 0.91070 Eigenvalues --- 0.91307 0.92610 0.93053 0.93594 0.93766 Eigenvalues --- 11.86239 RFO step: Lambda=-4.56631790D-01 EMin= 2.27656387D-03 Quartic linear search produced a step of -0.73689. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.20922026 RMS(Int)= 0.00412330 Iteration 2 RMS(Cart)= 0.10772946 RMS(Int)= 0.00071583 Iteration 3 RMS(Cart)= 0.00255074 RMS(Int)= 0.00007798 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00007797 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007797 ITry= 1 IFail=0 DXMaxC= 2.16D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91888 0.00095 -0.00054 0.00061 0.00007 1.91895 R2 2.76025 0.00046 0.00129 -0.00136 -0.00007 2.76019 R3 2.60852 -0.00105 0.00093 -0.00101 -0.00008 2.60844 R4 2.06862 0.00014 0.00020 -0.00020 -0.00001 2.06861 R5 2.93715 0.00020 -0.00014 0.00017 0.00003 2.93718 R6 2.91173 -0.00139 0.00126 -0.00150 -0.00024 2.91148 R7 2.07578 0.00057 -0.00121 0.00135 0.00014 2.07592 R8 2.06536 0.00023 -0.00015 0.00018 0.00003 2.06539 R9 2.82015 0.00147 -0.00375 0.00418 0.00043 2.82058 R10 2.62098 -0.00023 0.00135 -0.00139 -0.00005 2.62093 R11 2.62319 -0.00454 0.00584 -0.00630 -0.00046 2.62274 R12 2.49031 0.00527 -0.00533 0.00550 0.00016 2.49047 R13 2.03916 0.00027 -0.00022 0.00026 0.00003 2.03920 R14 2.62621 -0.00892 0.01050 -0.01135 -0.00085 2.62536 R15 2.57433 0.00548 -0.00655 0.00687 0.00032 2.57466 R16 3.68858 0.00544 -0.01695 0.02076 0.00381 3.69239 R17 2.03793 0.00064 -0.00086 0.00097 0.00011 2.03803 R18 2.31490 0.00162 -0.00131 0.00126 -0.00005 2.31485 R19 2.57060 0.00252 -0.00289 0.00305 0.00016 2.57076 R20 1.91657 0.00019 -0.00019 0.00021 0.00002 1.91659 R21 2.75521 -0.03255 -0.00295 0.00122 -0.00173 2.75348 R22 2.61130 -0.09169 0.00117 -0.00603 -0.00485 2.60644 R23 2.06566 0.00035 0.00059 -0.00062 -0.00003 2.06563 R24 2.91144 -0.10714 -0.00151 -0.00547 -0.00698 2.90446 R25 2.91964 -0.30869 -0.00871 -0.01087 -0.01958 2.90006 R26 2.07075 0.00033 -0.00040 0.00046 0.00006 2.07081 R27 2.06677 -0.00007 -0.00025 0.00027 0.00002 2.06678 R28 3.47331 -0.36567 -0.00994 -0.01470 -0.02464 3.44867 R29 3.53746 -0.07743 -0.00202 -0.00338 -0.00541 3.53205 R30 2.32504 -0.06207 0.00313 -0.00516 -0.00203 2.32301 R31 2.55360 -0.18328 -0.00553 -0.00342 -0.00895 2.54465 R32 1.91340 -0.00011 -0.00063 0.00065 0.00002 1.91342 R33 2.75176 -0.03082 -0.00136 -0.00038 -0.00174 2.75002 R34 2.58952 0.02757 0.00337 -0.00202 0.00135 2.59087 R35 2.07023 0.00013 -0.00030 0.00033 0.00003 2.07027 R36 2.90313 0.06578 0.00105 0.00251 0.00352 2.90665 R37 2.91627 0.15107 0.00134 0.00788 0.00916 2.92543 R38 2.06636 0.00014 -0.00015 0.00017 0.00002 2.06638 R39 2.06664 -0.00022 0.00027 -0.00031 -0.00004 2.06660 R40 3.47882 0.12683 0.00338 0.00441 0.00772 3.48654 R41 3.54073 0.08465 -0.00166 0.00759 0.00593 3.54667 R42 2.32600 0.00677 -0.00207 0.00216 0.00009 2.32608 R43 2.57094 0.02967 0.00236 -0.00100 0.00130 2.57224 R44 1.92391 -0.01152 0.00016 -0.00080 -0.00064 1.92327 R45 2.76301 0.14644 0.00078 0.00728 0.00800 2.77101 R46 2.06416 -0.00092 0.00030 -0.00038 -0.00008 2.06407 R47 2.91238 0.21420 0.00378 0.01025 0.01397 2.92635 R48 2.92722 0.13018 -0.00007 0.00887 0.00880 2.93602 R49 2.06620 -0.05251 -0.00156 -0.00155 -0.00311 2.06309 R50 2.07244 0.00386 -0.00060 0.00089 0.00029 2.07274 R51 2.82288 0.08197 -0.00582 0.01210 0.00631 2.82920 R52 2.62238 -0.09171 -0.00073 -0.00464 -0.00538 2.61701 R53 2.63229 0.28885 0.01518 0.00201 0.01724 2.64953 R54 2.48262 -0.17412 -0.01029 0.00091 -0.00941 2.47321 R55 2.03987 0.00143 0.00000 0.00008 0.00009 2.03995 R56 2.65507 -0.03097 0.01045 -0.01322 -0.00278 2.65229 R57 2.55572 0.12707 -0.00429 0.01213 0.00788 2.56361 R58 3.65099 0.11363 -0.01208 0.02436 0.01231 3.66330 R59 2.03817 -0.02242 -0.00176 0.00054 -0.00122 2.03695 R60 2.32500 -0.03868 -0.00045 -0.00099 -0.00144 2.32357 R61 2.57076 -0.00457 -0.00393 0.00375 -0.00019 2.57058 R62 3.73370 0.02362 0.00012 0.00163 0.00177 3.73547 R63 3.79462 0.14761 0.00135 0.01019 0.01159 3.80620 R64 3.87980 -0.04672 -0.00911 0.00665 -0.00240 3.87740 R65 3.87711 0.01051 -0.00488 0.00653 0.00167 3.87878 R66 2.60762 -0.02073 -0.00772 0.00690 -0.00083 2.60680 R67 2.66158 -0.03562 0.00507 -0.00723 -0.00216 2.65942 R68 2.06118 0.00048 -0.00144 0.00159 0.00015 2.06133 R69 2.64449 -0.09464 0.01012 -0.01563 -0.00555 2.63894 R70 2.61304 -0.01915 -0.00954 0.00885 -0.00072 2.61232 R71 2.04917 0.00030 -0.00054 0.00060 0.00006 2.04924 R72 2.64580 0.13395 0.01266 -0.00535 0.00732 2.65312 R73 2.61035 0.24171 -0.00298 0.01596 0.01299 2.62335 R74 2.04737 -0.00030 -0.00152 0.00163 0.00010 2.04747 R75 2.66010 -0.01836 0.00678 -0.00790 -0.00114 2.65896 R76 2.60408 -0.05495 -0.00631 0.00383 -0.00250 2.60158 R77 2.04787 0.00063 -0.00096 0.00108 0.00012 2.04798 R78 2.62081 0.01658 -0.00171 0.00270 0.00101 2.62182 R79 2.58034 -0.05403 -0.00439 0.00173 -0.00267 2.57767 R80 2.77094 -0.00954 0.00285 -0.00362 -0.00077 2.77017 R81 2.58815 -0.02106 0.00233 -0.00345 -0.00113 2.58702 R82 2.82054 0.00271 -0.00520 0.00584 0.00064 2.82118 R83 2.74078 -0.00312 -0.00128 0.00115 -0.00014 2.74064 R84 2.83357 0.00006 0.00064 -0.00070 -0.00006 2.83352 R85 2.07459 0.00040 -0.00090 0.00100 0.00010 2.07470 R86 2.07679 0.00061 -0.00127 0.00142 0.00015 2.07694 R87 2.06772 0.00052 -0.00114 0.00127 0.00013 2.06785 R88 2.95372 -0.00194 0.00433 -0.00503 -0.00070 2.95303 R89 2.06381 0.00023 -0.00034 0.00038 0.00004 2.06386 R90 2.07027 0.00016 0.00050 -0.00054 -0.00003 2.07024 R91 2.89632 0.00603 -0.01046 0.01200 0.00154 2.89786 R92 2.06554 0.00048 -0.00023 0.00028 0.00005 2.06558 R93 2.07460 0.00031 -0.00060 0.00068 0.00007 2.07467 R94 2.38010 0.00239 -0.00480 0.00461 -0.00019 2.37992 R95 2.38705 0.00166 -0.00405 0.00389 -0.00016 2.38689 R96 2.60614 -0.01657 0.00611 -0.00741 -0.00129 2.60485 R97 2.57030 0.26124 0.00022 0.01358 0.01386 2.58416 R98 2.74999 -0.16682 0.00098 -0.01171 -0.01077 2.73922 R99 2.59740 -0.03370 -0.00483 0.00305 -0.00181 2.59558 R100 2.83633 0.00047 -0.00210 0.00233 0.00023 2.83656 R101 2.74887 0.38056 0.01776 0.00458 0.02236 2.77123 R102 2.83747 0.22639 0.01055 0.00294 0.01349 2.85096 R103 2.07060 0.00025 -0.00042 0.00047 0.00005 2.07065 R104 2.07661 0.00035 -0.00089 0.00099 0.00010 2.07671 R105 2.06431 0.00084 -0.00100 0.00113 0.00014 2.06445 R106 2.90748 -0.00250 0.00054 -0.00076 -0.00023 2.90725 R107 2.06476 -0.00153 0.00002 -0.00012 -0.00010 2.06466 R108 2.06645 0.00059 -0.00016 0.00021 0.00005 2.06650 R109 2.06905 0.00008 0.00028 -0.00030 -0.00002 2.06903 R110 2.07083 0.00056 -0.00167 0.00185 0.00018 2.07101 R111 2.59533 0.10970 0.00693 -0.00149 0.00544 2.60078 R112 2.55543 -0.04020 -0.00436 0.00225 -0.00206 2.55338 R113 2.74491 0.12765 0.00993 -0.00262 0.00731 2.75222 R114 2.59196 0.10682 -0.00215 0.00791 0.00575 2.59771 R115 2.83543 0.00138 -0.00203 0.00232 0.00028 2.83571 R116 2.77135 -0.13940 0.00415 -0.01297 -0.00879 2.76256 R117 2.84089 0.03578 0.00288 -0.00063 0.00232 2.84321 R118 2.07441 0.00036 -0.00031 0.00036 0.00005 2.07446 R119 2.07579 0.00039 -0.00068 0.00077 0.00008 2.07588 R120 2.06227 0.00037 -0.00120 0.00132 0.00012 2.06239 R121 2.90484 -0.00008 0.00092 -0.00103 -0.00011 2.90472 R122 2.06386 0.00013 0.00039 -0.00041 -0.00003 2.06384 R123 2.06687 0.00025 -0.00038 0.00043 0.00005 2.06692 R124 2.06875 0.00021 0.00015 -0.00015 0.00000 2.06875 R125 2.07184 0.00060 -0.00160 0.00178 0.00018 2.07202 R126 2.61720 -0.05315 0.00580 -0.00893 -0.00312 2.61409 R127 2.55341 0.00428 -0.00758 0.00777 0.00019 2.55360 R128 2.75427 -0.00398 0.00521 -0.00596 -0.00076 2.75351 R129 2.58349 -0.01059 -0.00159 0.00119 -0.00041 2.58309 R130 2.83297 0.00084 -0.00103 0.00119 0.00015 2.83312 R131 2.77893 -0.00911 -0.00003 -0.00031 -0.00035 2.77858 R132 2.84374 -0.00235 -0.00437 0.00465 0.00027 2.84402 R133 2.07476 0.00041 -0.00083 0.00093 0.00010 2.07486 R134 2.07592 0.00050 -0.00111 0.00124 0.00013 2.07605 R135 2.06630 0.00027 -0.00105 0.00116 0.00011 2.06641 R136 2.94646 -0.00306 0.00035 -0.00060 -0.00025 2.94620 R137 2.07093 0.00082 -0.00228 0.00253 0.00025 2.07118 R138 2.06938 0.00042 -0.00049 0.00056 0.00007 2.06945 R139 2.91552 0.00433 -0.00792 0.00913 0.00120 2.91673 R140 2.07280 0.00034 -0.00027 0.00031 0.00004 2.07284 R141 2.07194 0.00066 -0.00116 0.00130 0.00014 2.07208 R142 2.39685 -0.00266 -0.00038 0.00025 -0.00013 2.39672 R143 2.36696 0.00268 -0.00276 0.00269 -0.00007 2.36690 R144 2.31566 0.00105 -0.00007 0.00010 0.00003 2.31570 R145 2.87304 0.00015 -0.00001 0.00002 0.00001 2.87305 R146 2.07342 0.00033 -0.00087 0.00096 0.00010 2.07352 R147 2.06813 -0.00011 0.00021 -0.00023 -0.00003 2.06810 R148 2.06288 -0.00003 0.00013 -0.00014 -0.00001 2.06286 R149 1.90640 0.00018 -0.00016 0.00017 0.00002 1.90641 R150 1.90814 -0.00040 0.00033 -0.00037 -0.00003 1.90811 R151 2.31217 -0.05076 0.00015 -0.00194 -0.00179 2.31038 R152 2.87043 0.00131 -0.00190 0.00218 0.00028 2.87072 R153 2.07118 0.00037 -0.00026 0.00030 0.00005 2.07122 R154 2.06832 -0.00034 -0.00032 0.00033 0.00001 2.06833 R155 2.06537 0.00021 -0.00017 0.00020 0.00003 2.06540 R156 1.91967 -0.06280 0.00219 -0.00572 -0.00353 1.91613 R157 1.90714 -0.00258 0.00064 -0.00080 -0.00016 1.90698 R158 2.31916 0.00517 -0.00125 0.00134 0.00009 2.31924 R159 2.87078 -0.02344 -0.00193 0.00061 -0.00132 2.86946 R160 2.06704 -0.00998 -0.00024 -0.00036 -0.00060 2.06645 R161 2.06563 -0.02133 -0.00088 -0.00037 -0.00124 2.06439 R162 2.07053 0.00606 -0.00036 0.00077 0.00041 2.07093 R163 1.92258 0.00273 0.00004 0.00011 0.00015 1.92273 R164 1.91409 0.00034 0.00030 -0.00029 0.00001 1.91410 A1 1.99768 -0.00183 0.00715 -0.00910 -0.00194 1.99574 A2 2.01239 0.00062 -0.00168 0.00179 0.00014 2.01252 A3 2.09950 0.00016 -0.00025 0.00005 -0.00018 2.09931 A4 1.85477 0.00025 0.00020 -0.00070 -0.00050 1.85427 A5 1.92811 -0.00270 0.00991 -0.01217 -0.00228 1.92583 A6 2.00003 -0.00020 0.00269 -0.00345 -0.00079 1.99923 A7 1.91270 0.00078 -0.00360 0.00477 0.00120 1.91390 A8 1.85045 -0.00035 -0.00101 0.00174 0.00078 1.85123 A9 1.91404 0.00230 -0.00874 0.01045 0.00175 1.91579 A10 1.89247 -0.00092 0.00600 -0.00786 -0.00186 1.89061 A11 1.87192 0.00046 -0.00262 0.00369 0.00111 1.87303 A12 1.95681 0.00053 -0.00310 0.00367 0.00060 1.95741 A13 1.87512 -0.00016 0.00065 -0.00097 -0.00033 1.87479 A14 1.89944 -0.00114 0.00522 -0.00692 -0.00170 1.89774 A15 1.96512 0.00115 -0.00575 0.00775 0.00203 1.96715 A16 2.10462 -0.00403 0.00642 -0.00758 -0.00116 2.10347 A17 2.27271 0.00404 -0.00859 0.01008 0.00149 2.27420 A18 1.90417 -0.00000 0.00215 -0.00247 -0.00032 1.90384 A19 1.81976 -0.00044 -0.00136 0.00155 0.00020 1.81996 A20 2.16525 0.00012 -0.00128 0.00152 0.00024 2.16549 A21 1.99463 -0.00010 0.00046 -0.00051 -0.00005 1.99458 A22 2.12265 -0.00002 0.00088 -0.00109 -0.00021 2.12244 A23 1.81220 0.00070 0.00058 -0.00062 -0.00004 1.81216 A24 2.22215 0.00068 -0.00073 0.00090 0.00018 2.22233 A25 2.23901 -0.00137 -0.00006 -0.00000 -0.00006 2.23895 A26 1.89398 -0.00016 -0.00181 0.00202 0.00021 1.89419 A27 2.25379 0.00100 -0.00069 0.00098 0.00029 2.25409 A28 2.13539 -0.00084 0.00251 -0.00302 -0.00051 2.13488 A29 2.11258 0.00335 -0.00949 0.01104 0.00154 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Maximum Force 1.112697 0.002500 NO RMS Force 0.127929 0.001667 NO Maximum Displacement 2.161185 0.010000 NO RMS Displacement 0.315101 0.006667 NO Predicted change in Energy=-2.874415D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 31 23:16:07 2025, MaxMem= 4026531840 cpu: 6.6 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.663317 6.416177 18.290344 2 1 0 22.407262 5.730547 18.202999 3 6 0 21.468911 6.924410 19.645828 4 1 0 20.387004 7.011291 19.787997 5 6 0 22.054594 5.928453 20.685474 6 1 0 23.148227 5.924503 20.581930 7 1 0 21.821423 6.320451 21.678711 8 6 0 21.548723 4.539180 20.480936 9 7 0 22.125951 3.712492 19.528575 10 6 0 21.400777 2.612837 19.570310 11 1 0 21.595201 1.737292 18.970251 12 7 0 20.369539 2.643538 20.500742 13 6 0 20.475809 3.879543 21.064011 14 1 0 19.805940 4.220221 21.837531 15 6 0 22.045538 8.332024 19.890481 16 8 0 22.019980 8.842142 21.003884 17 7 0 13.362876 3.409626 25.895393 18 1 0 13.614728 3.301480 26.871871 19 6 0 14.313049 2.862779 24.935594 20 1 0 14.876449 3.669872 24.460181 21 6 0 15.265991 1.886137 25.642956 22 1 0 14.702409 1.103169 26.162734 23 1 0 15.898352 1.385693 24.904145 24 16 0 16.318551 2.694393 26.895679 25 6 0 13.648585 2.119378 23.768985 26 8 0 14.183965 2.109755 22.662453 27 7 0 11.860009 3.353846 20.105030 28 1 0 12.405193 4.185458 20.295898 29 6 0 12.196729 2.585262 18.916060 30 1 0 11.421145 2.712084 18.152786 31 6 0 13.570034 2.994976 18.357473 32 1 0 14.354582 2.715551 19.066066 33 1 0 13.726487 2.442269 17.426884 34 16 0 13.724592 4.807173 18.047523 35 6 0 12.252943 1.061590 19.184005 36 8 0 11.837061 0.270964 18.337193 37 7 0 12.861358 0.670982 20.337280 38 1 0 13.016221 1.358498 21.071549 39 6 0 12.865315 -0.744555 20.719954 40 1 0 12.988071 -1.318444 19.798750 41 6 0 14.016452 -1.077740 21.700721 42 1 0 13.824557 -0.562538 22.643926 43 1 0 13.963823 -2.154832 21.901145 44 6 0 15.380686 -0.744809 21.181619 45 7 0 16.049203 -1.602257 20.323885 46 6 0 17.206743 -1.026697 20.119664 47 1 0 17.996101 -1.445537 19.514023 48 7 0 17.383258 0.183354 20.808517 49 6 0 16.206583 0.352953 21.462001 50 1 0 16.001201 1.208628 22.084519 51 6 0 11.469648 -1.051334 21.329796 52 8 0 11.217491 -0.990065 22.531681 53 26 0 18.951139 1.321411 20.741487 54 6 0 20.693595 -0.954934 18.840506 55 6 0 20.258499 0.011794 23.559803 56 6 0 17.232925 3.659882 22.596038 57 6 0 17.568577 2.598194 17.886728 58 7 0 20.229217 -0.138602 21.118753 59 6 0 20.858423 -0.977044 20.209901 60 6 0 21.710626 -1.943253 20.909247 61 6 0 21.586411 -1.660916 22.243038 62 6 0 20.658528 -0.551072 22.346016 63 6 0 22.288609 -2.321052 23.391704 64 6 0 22.574882 -2.984579 20.278806 65 6 0 23.932402 -2.422271 19.746922 66 6 0 25.136808 -3.151825 20.354152 67 8 0 26.251175 -3.008166 19.785267 68 8 0 25.008409 -3.824860 21.415252 69 7 0 18.777532 1.763797 22.698775 70 6 0 19.394475 1.078422 23.723326 71 6 0 19.018893 1.631221 25.009600 72 6 0 18.166260 2.677536 24.755024 73 6 0 18.036872 2.746081 23.295879 74 6 0 19.509101 1.101251 26.325637 75 6 0 17.495313 3.589440 25.752180 76 6 0 18.486850 4.374628 26.628060 77 7 0 17.650421 2.850779 20.318199 78 6 0 17.049908 3.698937 21.220493 79 6 0 16.178518 4.641226 20.532086 80 6 0 16.277587 4.343791 19.193663 81 6 0 17.203998 3.217094 19.096630 82 6 0 15.338045 5.665775 21.236133 83 6 0 15.593960 4.969561 18.008434 84 6 0 15.938923 6.455600 17.820268 85 7 0 19.093082 0.877434 18.742551 86 6 0 18.425860 1.533405 17.723690 87 6 0 18.791894 0.959868 16.435201 88 6 0 19.696511 -0.034518 16.682806 89 6 0 19.857729 -0.062317 18.144038 90 6 0 18.246615 1.427314 15.119208 91 6 0 20.387386 -0.922613 15.683321 92 6 0 19.851994 -2.383804 15.588697 93 6 0 20.793861 -3.478978 16.132540 94 8 0 21.832383 -3.136591 16.775042 95 8 0 20.457907 -4.661297 15.891640 96 1 0 17.155750 1.312605 15.070342 97 1 0 18.468719 2.487870 14.938071 98 1 0 18.672196 0.855156 14.290204 99 1 0 14.720159 5.200249 22.014957 100 1 0 15.958117 6.430132 21.723972 101 1 0 14.664360 6.173838 20.543957 102 1 0 19.551525 0.006338 26.321888 103 1 0 20.521680 1.461670 26.554705 104 1 0 18.849732 1.399160 27.144143 105 1 0 22.771966 -1.579516 24.041194 106 1 0 21.598132 -2.902839 24.018381 107 1 0 23.072684 -2.992534 23.028749 108 1 0 18.891449 -2.482187 16.109147 109 1 0 19.647530 -2.639740 14.542276 110 1 0 15.626678 7.057640 18.678391 111 1 0 17.022085 6.559856 17.700542 112 1 0 15.444793 6.852728 16.925639 113 1 0 19.098802 3.709983 27.244180 114 1 0 19.158614 4.951940 25.984462 115 1 0 17.958264 5.069750 27.290226 116 1 0 23.967039 -2.479170 18.655893 117 1 0 24.051231 -1.365986 20.021621 118 1 0 20.285418 -0.452187 14.698659 119 1 0 21.459325 -0.976030 15.900911 120 1 0 22.813145 -3.744356 21.026305 121 1 0 22.065565 -3.484237 19.447475 122 1 0 17.134578 3.001823 16.979405 123 1 0 16.687020 4.394865 23.175443 124 1 0 20.677380 -0.433759 24.455327 125 1 0 21.235675 -1.691376 18.245805 126 1 0 15.897296 4.444751 17.099961 127 1 0 16.876234 4.311387 25.214365 128 6 0 20.579477 6.220108 17.458387 129 8 0 19.486125 6.733626 17.664588 130 6 0 20.869612 5.379199 16.225435 131 1 0 21.285824 6.011850 15.431395 132 1 0 21.579940 4.572899 16.432826 133 1 0 19.931193 4.953514 15.865165 134 7 0 22.577759 8.944884 18.798790 135 1 0 22.501557 8.515220 17.889218 136 1 0 22.894859 9.899614 18.885336 137 6 0 12.663664 4.547816 25.551861 138 8 0 12.657412 4.972293 24.405331 139 6 0 11.860269 5.191531 26.668960 140 1 0 10.799328 4.955324 26.527809 141 1 0 12.158109 4.858816 27.668233 142 1 0 11.966743 6.277058 26.599256 143 7 0 12.542080 1.418155 24.080730 144 1 0 12.162156 0.754957 23.414420 145 1 0 12.130381 1.490448 24.999219 146 6 0 10.646601 3.176139 20.718042 147 8 0 9.889381 2.263803 20.401019 148 6 0 10.298802 4.174350 21.808139 149 1 0 10.003896 3.624758 22.706335 150 1 0 11.114963 4.853112 22.066133 151 1 0 9.430888 4.758667 21.482140 152 7 0 10.535726 -1.358904 20.389806 153 1 0 10.736947 -1.089702 19.429457 154 1 0 9.568993 -1.307208 20.687659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0247527 0.0164442 0.0155668 Leave Link 202 at Mon Mar 31 23:16:07 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18776.7208116175 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Mon Mar 31 23:16:08 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 75267 LenP2D= 217171. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1233 1227 1227 1229 1233 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Mon Mar 31 23:16:11 2025, MaxMem= 4026531840 cpu: 62.2 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 31 23:16:11 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= -0.093327 0.135940 0.073919 Rot= 0.999998 -0.000265 -0.001077 0.001505 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.122298 -0.045721 -0.116743 Rot= 0.999999 0.000216 0.001588 -0.000455 Ang= 0.19 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.63D-01 Max alpha theta= 12.241 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Mar 31 23:16:14 2025, MaxMem= 4026531840 cpu: 57.0 elap: 3.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.72172377510 DIIS: error= 2.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.72172377510 IErMin= 1 ErrMin= 2.78D-03 ErrMax= 2.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-02 BMatP= 3.39D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.178 Goal= None Shift= 0.000 GapD= 86.178 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.79D-04 MaxDP=3.84D-02 OVMax= 6.98D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.79D-04 CP: 9.99D-01 E= -4819.77031746597 Delta-E= -0.048593690870 Rises=F Damp=F DIIS: error= 2.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.77031746597 IErMin= 2 ErrMin= 2.71D-03 ErrMax= 2.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-03 BMatP= 3.39D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.71D-02 Coeff-Com: 0.835D-01 0.916D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.812D-01 0.919D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=6.77D-04 MaxDP=1.45D-01 DE=-4.86D-02 OVMax= 7.75D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 6.70D-04 CP: 9.97D-01 6.72D-01 E= -4819.09283147603 Delta-E= 0.677485989941 Rises=F Damp=F DIIS: error= 4.59D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.77031746597 IErMin= 2 ErrMin= 2.71D-03 ErrMax= 4.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-01 BMatP= 3.93D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.967D+00 0.326D-01 Coeff: 0.000D+00 0.967D+00 0.326D-01 Gap= -0.001 Goal= None Shift= 0.000 RMSDP=6.16D-04 MaxDP=1.38D-01 DE= 6.77D-01 OVMax= 7.48D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.42D-04 CP: 9.99D-01 7.69D-01 1.56D-01 E= -4819.73956144268 Delta-E= -0.646729966655 Rises=F Damp=F DIIS: error= 7.10D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.77031746597 IErMin= 2 ErrMin= 2.71D-03 ErrMax= 7.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-02 BMatP= 3.93D-03 IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.109D-01 0.782D+00 0.449D-01 0.184D+00 Coeff-En: 0.000D+00 0.812D+00 0.215D-01 0.166D+00 Coeff: -0.116D-02 0.809D+00 0.240D-01 0.168D+00 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=8.43D-02 DE=-6.47D-01 OVMax= 2.28D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-04 CP: 9.99D-01 7.69D-01 3.60D-01 3.29D-01 E= -4819.67109342320 Delta-E= 0.068468019483 Rises=F Damp=F DIIS: error= 1.50D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.77031746597 IErMin= 2 ErrMin= 2.71D-03 ErrMax= 1.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 3.93D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 1 forward-backward iterations Coeff-En: 0.000D+00 0.757D+00 0.000D+00 0.158D+00 0.852D-01 Coeff: 0.000D+00 0.757D+00 0.000D+00 0.158D+00 0.852D-01 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=2.60D-04 MaxDP=6.04D-02 DE= 6.85D-02 OVMax= 3.12D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 5.19D-05 CP: 9.99D-01 8.97D-01 5.85D-02 5.27D-01 9.68D-02 E= -4819.77081314211 Delta-E= -0.099719718906 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4819.77081314211 IErMin= 6 ErrMin= 1.65D-03 ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-03 BMatP= 3.93D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.250D-01 0.549D+00 0.495D-02 0.702D-01 0.620D-01 0.339D+00 Coeff-En: 0.000D+00 0.483D+00 0.110D-02 0.000D+00 0.593D-01 0.457D+00 Coeff: -0.246D-01 0.547D+00 0.488D-02 0.690D-01 0.620D-01 0.341D+00 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=2.95D-02 DE=-9.97D-02 OVMax= 1.88D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 7.87D-05 CP: 9.99D-01 1.00D+00 1.17D-01 -1.35D-01 4.78D-01 CP: -7.64D-01 E= -4819.75499630183 Delta-E= 0.015816840278 Rises=F Damp=F DIIS: error= 6.60D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4819.77081314211 IErMin= 6 ErrMin= 1.65D-03 ErrMax= 6.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 3.46D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-02 EnCoef did 6 forward-backward iterations Coeff-Com: -0.242D-01 0.441D+00 0.490D-02 0.657D-01 0.231D-01 0.376D+00 Coeff-Com: 0.114D+00 Coeff-En: 0.000D+00 0.249D+00 0.000D+00 0.000D+00 0.000D+00 0.556D+00 Coeff-En: 0.195D+00 Coeff: -0.238D-01 0.438D+00 0.482D-02 0.646D-01 0.227D-01 0.379D+00 Coeff: 0.115D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=2.47D-02 DE= 1.58D-02 OVMax= 1.61D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 2.83D-05 CP: 9.99D-01 9.30D-01 1.01D-01 2.98D-01 3.48D-01 CP: -7.67D-02 1.08D-01 E= -4819.77295117780 Delta-E= -0.017954875970 Rises=F Damp=F DIIS: error= 2.85D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.77295117780 IErMin= 6 ErrMin= 1.65D-03 ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 3.46D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-02 EnCoef did 10 forward-backward iterations Coeff-Com: -0.127D-01 0.190D+00 0.828D-03-0.367D-01-0.396D-01 0.403D+00 Coeff-Com: 0.975D-01 0.397D+00 Coeff-En: 0.000D+00 0.275D+00 0.000D+00 0.000D+00 0.000D+00 0.293D+00 Coeff-En: 0.348D-01 0.397D+00 Coeff: -0.125D-01 0.192D+00 0.815D-03-0.361D-01-0.389D-01 0.402D+00 Coeff: 0.965D-01 0.397D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=6.97D-05 MaxDP=9.52D-03 DE=-1.80D-02 OVMax= 7.34D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 9.99D-01 9.93D-01 4.81D-02 1.44D-01 2.08D-01 CP: 1.56D-01 3.90D-01 1.56D-01 E= -4819.77463885692 Delta-E= -0.001687679123 Rises=F Damp=F DIIS: error= 9.80D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.77463885692 IErMin= 9 ErrMin= 9.80D-04 ErrMax= 9.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-04 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.80D-03 EnCoef did 2 forward-backward iterations Coeff-Com: -0.623D-02 0.846D-01 0.185D-02-0.324D-01-0.306D-01 0.248D+00 Coeff-Com: -0.152D-01 0.370D+00 0.380D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.189D+00 Coeff-En: 0.000D+00 0.179D+00 0.632D+00 Coeff: -0.617D-02 0.837D-01 0.183D-02-0.321D-01-0.303D-01 0.247D+00 Coeff: -0.150D-01 0.368D+00 0.383D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=3.94D-03 DE=-1.69D-03 OVMax= 2.44D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 6.01D-06 CP: 9.99D-01 9.86D-01 4.20D-02 2.06D-01 1.59D-01 CP: 3.07D-01 2.68D-01 3.88D-01 5.45D-01 E= -4819.77526842445 Delta-E= -0.000629567527 Rises=F Damp=F DIIS: error= 6.13D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.77526842445 IErMin=10 ErrMin= 6.13D-04 ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 5.93D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 Coeff-Com: -0.298D-02 0.361D-01 0.124D-02-0.161D-01-0.764D-02 0.121D+00 Coeff-Com: -0.488D-01 0.260D+00 0.292D+00 0.365D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.157D+00 0.000D+00 0.843D+00 Coeff: -0.296D-02 0.358D-01 0.124D-02-0.160D-01-0.759D-02 0.120D+00 Coeff: -0.485D-01 0.260D+00 0.290D+00 0.368D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.70D-03 DE=-6.30D-04 OVMax= 1.27D-02 Cycle 11 Pass 1 IDiag 1: RMSU= 2.44D-06 CP: 9.99D-01 9.75D-01 4.89D-02 2.37D-01 1.83D-01 CP: 3.16D-01 2.16D-01 4.34D-01 6.02D-01 6.01D-01 E= -4819.77541478738 Delta-E= -0.000146362927 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.77541478738 IErMin=11 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-06 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.104D-02 0.100D-01 0.780D-03-0.263D-02 0.112D-02 0.352D-01 Coeff-Com: -0.269D-01 0.123D+00 0.109D+00 0.201D+00 0.551D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.363D-01 0.000D+00 0.000D+00 0.964D+00 Coeff: -0.104D-02 0.998D-02 0.778D-03-0.262D-02 0.111D-02 0.351D-01 Coeff: -0.269D-01 0.123D+00 0.109D+00 0.201D+00 0.552D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=5.08D-06 MaxDP=8.11D-04 DE=-1.46D-04 OVMax= 4.67D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 9.99D-01 9.71D-01 5.27D-02 2.49D-01 1.95D-01 CP: 3.06D-01 2.07D-01 4.82D-01 5.93D-01 7.63D-01 CP: 1.01D+00 E= -4819.77542920967 Delta-E= -0.000014422294 Rises=F Damp=F DIIS: error= 8.70D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.77542920967 IErMin=12 ErrMin= 8.70D-05 ErrMax= 8.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 9.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.766D-02 0.217D-04 0.271D-02 0.197D-02-0.142D-01 Coeff-Com: -0.705D-03 0.120D-01-0.153D-01-0.717D-02 0.553D+00 0.475D+00 Coeff: 0.367D-03-0.766D-02 0.217D-04 0.271D-02 0.197D-02-0.142D-01 Coeff: -0.705D-03 0.120D-01-0.153D-01-0.717D-02 0.553D+00 0.475D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=4.25D-04 DE=-1.44D-05 OVMax= 1.85D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 8.91D-07 CP: 9.99D-01 9.70D-01 5.41D-02 2.50D-01 2.02D-01 CP: 2.98D-01 2.09D-01 5.04D-01 6.01D-01 8.07D-01 CP: 1.39D+00 8.23D-01 E= -4819.77542896917 Delta-E= 0.000000240500 Rises=F Damp=F DIIS: error= 8.12D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4819.77542920967 IErMin=13 ErrMin= 8.12D-05 ErrMax= 8.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-03-0.874D-02-0.155D-03 0.207D-02 0.186D-03-0.179D-01 Coeff-Com: 0.487D-02-0.197D-01-0.292D-01-0.436D-01 0.339D+00 0.316D+00 Coeff-Com: 0.456D+00 Coeff: 0.570D-03-0.874D-02-0.155D-03 0.207D-02 0.186D-03-0.179D-01 Coeff: 0.487D-02-0.197D-01-0.292D-01-0.436D-01 0.339D+00 0.316D+00 Coeff: 0.456D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.44D-04 DE= 2.40D-07 OVMax= 8.16D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 5.33D-07 CP: 9.99D-01 9.71D-01 5.34D-02 2.49D-01 1.99D-01 CP: 3.03D-01 2.13D-01 5.02D-01 6.30D-01 8.40D-01 CP: 1.55D+00 1.01D+00 8.64D-01 E= -4819.77543136090 Delta-E= -0.000002391731 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.77543136090 IErMin=14 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-03-0.373D-02-0.138D-03 0.597D-03-0.296D-03-0.952D-02 Coeff-Com: 0.329D-02-0.238D-01-0.156D-01-0.159D-01 0.742D-01-0.171D-01 Coeff-Com: 0.289D+00 0.719D+00 Coeff: 0.305D-03-0.373D-02-0.138D-03 0.597D-03-0.296D-03-0.952D-02 Coeff: 0.329D-02-0.238D-01-0.156D-01-0.159D-01 0.742D-01-0.171D-01 Coeff: 0.289D+00 0.719D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=2.97D-04 DE=-2.39D-06 OVMax= 8.30D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 3.87D-07 CP: 9.99D-01 9.72D-01 5.26D-02 2.48D-01 1.96D-01 CP: 3.09D-01 2.16D-01 5.03D-01 6.45D-01 9.06D-01 CP: 1.73D+00 1.11D+00 1.38D+00 9.64D-01 E= -4819.77543211280 Delta-E= -0.000000751901 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.77543211280 IErMin=15 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 4.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-04 0.218D-02-0.425D-04-0.793D-03 0.183D-03-0.950D-04 Coeff-Com: 0.181D-02-0.207D-01-0.389D-02 0.838D-02-0.185D+00-0.295D+00 Coeff-Com: -0.270D-01 0.900D+00 0.621D+00 Coeff: -0.513D-04 0.218D-02-0.425D-04-0.793D-03 0.183D-03-0.950D-04 Coeff: 0.181D-02-0.207D-01-0.389D-02 0.838D-02-0.185D+00-0.295D+00 Coeff: -0.270D-01 0.900D+00 0.621D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.93D-04 DE=-7.52D-07 OVMax= 8.31D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 9.99D-01 9.73D-01 5.20D-02 2.46D-01 1.95D-01 CP: 3.14D-01 2.21D-01 5.02D-01 6.72D-01 9.80D-01 CP: 1.98D+00 1.25D+00 1.70D+00 1.91D+00 8.02D-01 E= -4819.77543203447 Delta-E= 0.000000078337 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4819.77543211280 IErMin=15 ErrMin= 1.65D-05 ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-07 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-04 0.177D-02-0.219D-04-0.376D-03 0.294D-03 0.562D-03 Coeff-Com: 0.150D-02-0.982D-02-0.260D-02-0.188D-02-0.143D+00-0.172D+00 Coeff-Com: -0.208D-01 0.478D+00 0.395D+00 0.474D+00 Coeff: -0.666D-04 0.177D-02-0.219D-04-0.376D-03 0.294D-03 0.562D-03 Coeff: 0.150D-02-0.982D-02-0.260D-02-0.188D-02-0.143D+00-0.172D+00 Coeff: -0.208D-01 0.478D+00 0.395D+00 0.474D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=6.03D-07 MaxDP=9.65D-05 DE= 7.83D-08 OVMax= 5.83D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 9.99D-01 9.72D-01 5.25D-02 2.46D-01 1.97D-01 CP: 3.11D-01 2.20D-01 5.06D-01 6.72D-01 9.93D-01 CP: 2.02D+00 1.30D+00 1.82D+00 2.01D+00 9.55D-01 CP: 9.85D-01 E= -4819.77543251215 Delta-E= -0.000000477685 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.77543251215 IErMin=17 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-04 0.698D-03 0.677D-06-0.391D-04 0.377D-04 0.103D-02 Coeff-Com: 0.160D-03 0.151D-02 0.643D-03-0.629D-02-0.542D-01-0.203D-01 Coeff-Com: 0.374D-02 0.270D-01 0.732D-01 0.270D+00 0.703D+00 Coeff: -0.386D-04 0.698D-03 0.677D-06-0.391D-04 0.377D-04 0.103D-02 Coeff: 0.160D-03 0.151D-02 0.643D-03-0.629D-02-0.542D-01-0.203D-01 Coeff: 0.374D-02 0.270D-01 0.732D-01 0.270D+00 0.703D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=8.43D-05 DE=-4.78D-07 OVMax= 3.39D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 6.99D-08 CP: 9.99D-01 9.72D-01 5.29D-02 2.47D-01 1.98D-01 CP: 3.09D-01 2.20D-01 5.09D-01 6.73D-01 9.98D-01 CP: 2.06D+00 1.34D+00 1.89D+00 2.14D+00 1.04D+00 CP: 1.35D+00 1.28D+00 E= -4819.77543255132 Delta-E= -0.000000039174 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.77543255132 IErMin=18 ErrMin= 6.53D-06 ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 3.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-04 0.249D-03 0.465D-05 0.915D-04-0.642D-04 0.809D-03 Coeff-Com: -0.691D-03 0.341D-02 0.184D-02-0.718D-03-0.113D-01 0.152D-01 Coeff-Com: -0.414D-02-0.736D-01-0.175D-02 0.793D-01 0.478D+00 0.513D+00 Coeff: -0.210D-04 0.249D-03 0.465D-05 0.915D-04-0.642D-04 0.809D-03 Coeff: -0.691D-03 0.341D-02 0.184D-02-0.718D-03-0.113D-01 0.152D-01 Coeff: -0.414D-02-0.736D-01-0.175D-02 0.793D-01 0.478D+00 0.513D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=9.29D-08 MaxDP=3.03D-05 DE=-3.92D-08 OVMax= 6.37D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 9.99D-01 9.72D-01 5.29D-02 2.47D-01 1.98D-01 CP: 3.09D-01 2.20D-01 5.10D-01 6.72D-01 9.99D-01 CP: 2.07D+00 1.35D+00 1.92D+00 2.20D+00 1.10D+00 CP: 1.50D+00 1.61D+00 1.03D+00 E= -4819.77543256033 Delta-E= -0.000000009004 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.77543256033 IErMin=19 ErrMin= 6.22D-06 ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-05-0.105D-03 0.316D-05 0.206D-03-0.243D-04-0.156D-03 Coeff-Com: -0.845D-03 0.117D-02 0.911D-03 0.541D-02 0.114D-01 0.100D-01 Coeff-Com: -0.206D-01-0.501D-01 0.827D-02-0.262D-01-0.729D-02 0.172D+00 Coeff-Com: 0.896D+00 Coeff: 0.188D-05-0.105D-03 0.316D-05 0.206D-03-0.243D-04-0.156D-03 Coeff: -0.845D-03 0.117D-02 0.911D-03 0.541D-02 0.114D-01 0.100D-01 Coeff: -0.206D-01-0.501D-01 0.827D-02-0.262D-01-0.729D-02 0.172D+00 Coeff: 0.896D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=4.26D-05 DE=-9.00D-09 OVMax= 1.43D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 9.99D-01 9.72D-01 5.28D-02 2.47D-01 1.97D-01 CP: 3.10D-01 2.19D-01 5.09D-01 6.73D-01 1.00D+00 CP: 2.08D+00 1.35D+00 1.94D+00 2.25D+00 1.18D+00 CP: 1.69D+00 1.92D+00 1.49D+00 1.44D+00 E= -4819.77543258177 Delta-E= -0.000000021442 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.77543258177 IErMin=20 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-10 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-04-0.283D-03-0.382D-06 0.168D-03 0.113D-04-0.675D-03 Coeff-Com: -0.349D-03-0.464D-03 0.206D-03 0.670D-02 0.186D-01 0.105D-02 Coeff-Com: -0.197D-01-0.751D-02 0.999D-02-0.711D-01-0.287D+00-0.173D+00 Coeff-Com: 0.768D+00 0.756D+00 Coeff: 0.146D-04-0.283D-03-0.382D-06 0.168D-03 0.113D-04-0.675D-03 Coeff: -0.349D-03-0.464D-03 0.206D-03 0.670D-02 0.186D-01 0.105D-02 Coeff: -0.197D-01-0.751D-02 0.999D-02-0.711D-01-0.287D+00-0.173D+00 Coeff: 0.768D+00 0.756D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=3.30D-05 DE=-2.14D-08 OVMax= 6.94D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.77543258218 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.77543258218 IErMin=19 ErrMin= 1.09D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 9.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04-0.182D-03 0.373D-04 0.594D-05-0.430D-03 0.750D-04 Coeff-Com: -0.454D-03 0.146D-03 0.346D-02 0.958D-02-0.432D-02-0.741D-02 Coeff-Com: 0.138D-01 0.784D-03-0.487D-01-0.207D+00-0.155D+00 0.231D+00 Coeff-Com: 0.588D+00 0.578D+00 Coeff: 0.105D-04-0.182D-03 0.373D-04 0.594D-05-0.430D-03 0.750D-04 Coeff: -0.454D-03 0.146D-03 0.346D-02 0.958D-02-0.432D-02-0.741D-02 Coeff: 0.138D-01 0.784D-03-0.487D-01-0.207D+00-0.155D+00 0.231D+00 Coeff: 0.588D+00 0.578D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=1.92D-05 DE=-4.15D-10 OVMax= 3.88D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 1.00D+00 E= -4819.77543258305 Delta-E= -0.000000000862 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.77543258305 IErMin=18 ErrMin= 1.09D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 9.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-05-0.534D-04-0.179D-04-0.152D-03 0.144D-03-0.186D-03 Coeff-Com: -0.263D-04 0.365D-03 0.187D-02-0.466D-02 0.125D-02 0.156D-01 Coeff-Com: -0.625D-02-0.170D-01-0.715D-01-0.306D-01-0.566D-01 0.214D+00 Coeff-Com: 0.314D+00 0.640D+00 Coeff: 0.403D-05-0.534D-04-0.179D-04-0.152D-03 0.144D-03-0.186D-03 Coeff: -0.263D-04 0.365D-03 0.187D-02-0.466D-02 0.125D-02 0.156D-01 Coeff: -0.625D-02-0.170D-01-0.715D-01-0.306D-01-0.566D-01 0.214D+00 Coeff: 0.314D+00 0.640D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=8.39D-06 DE=-8.62D-10 OVMax= 2.05D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.35D+00 E= -4819.77543258413 Delta-E= -0.000000001084 Rises=F Damp=F DIIS: error= 5.59D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.77543258413 IErMin=20 ErrMin= 5.59D-07 ErrMax= 5.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.183D-04-0.192D-05 0.696D-04 0.346D-04-0.192D-03 Coeff-Com: -0.128D-02-0.107D-02-0.224D-02 0.488D-02 0.859D-02-0.969D-02 Coeff-Com: 0.479D-02 0.160D-01 0.470D-01-0.155D+00-0.413D-01-0.136D-01 Coeff-Com: 0.509D+00 0.634D+00 Coeff: 0.168D-04-0.183D-04-0.192D-05 0.696D-04 0.346D-04-0.192D-03 Coeff: -0.128D-02-0.107D-02-0.224D-02 0.488D-02 0.859D-02-0.969D-02 Coeff: 0.479D-02 0.160D-01 0.470D-01-0.155D+00-0.413D-01-0.136D-01 Coeff: 0.509D+00 0.634D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=5.78D-06 DE=-1.08D-09 OVMax= 1.69D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.45D+00 1.85D+00 E= -4819.77543258407 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.77543258413 IErMin=20 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.678D-05 0.943D-05 0.350D-04-0.201D-03-0.100D-02 Coeff-Com: -0.212D-03-0.605D-03 0.315D-02 0.277D-02-0.740D-02 0.784D-02 Coeff-Com: 0.205D-01 0.419D-01-0.958D-01-0.585D-01-0.978D-01 0.198D+00 Coeff-Com: 0.533D+00 0.455D+00 Coeff: 0.120D-04-0.678D-05 0.943D-05 0.350D-04-0.201D-03-0.100D-02 Coeff: -0.212D-03-0.605D-03 0.315D-02 0.277D-02-0.740D-02 0.784D-02 Coeff: 0.205D-01 0.419D-01-0.958D-01-0.585D-01-0.978D-01 0.198D+00 Coeff: 0.533D+00 0.455D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=8.81D-09 MaxDP=1.81D-06 DE= 5.82D-11 OVMax= 7.49D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 6.41D-09 CP: 1.00D+00 1.43D+00 2.07D+00 1.28D+00 E= -4819.77543258351 Delta-E= 0.000000000560 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.77543258413 IErMin=20 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.905D-05 0.863D-06-0.351D-05-0.786D-04-0.361D-03-0.122D-03 Coeff-Com: -0.694D-03 0.795D-03 0.155D-02-0.261D-02 0.748D-02 0.104D-01 Coeff-Com: 0.170D-01-0.401D-01-0.267D-01-0.704D-01-0.178D-01 0.204D+00 Coeff-Com: 0.314D+00 0.604D+00 Coeff: 0.905D-05 0.863D-06-0.351D-05-0.786D-04-0.361D-03-0.122D-03 Coeff: -0.694D-03 0.795D-03 0.155D-02-0.261D-02 0.748D-02 0.104D-01 Coeff: 0.170D-01-0.401D-01-0.267D-01-0.704D-01-0.178D-01 0.204D+00 Coeff: 0.314D+00 0.604D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=6.32D-09 MaxDP=1.10D-06 DE= 5.60D-10 OVMax= 4.10D-06 Cycle 26 Pass 1 IDiag 1: RMSU= 4.55D-09 CP: 1.00D+00 1.49D+00 1.97D+00 1.27D+00 1.36D+00 E= -4819.77543258379 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 8.46D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -4819.77543258413 IErMin=20 ErrMin= 8.46D-08 ErrMax= 8.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-05-0.105D-04 0.560D-05 0.812D-04 0.238D-03-0.372D-03 Coeff-Com: -0.460D-03 0.318D-03-0.176D-03 0.268D-02-0.129D-02 0.228D-03 Coeff-Com: 0.270D-02 0.516D-02-0.213D-01-0.711D-01-0.633D-02 0.767D-01 Coeff-Com: 0.377D+00 0.636D+00 Coeff: -0.423D-05-0.105D-04 0.560D-05 0.812D-04 0.238D-03-0.372D-03 Coeff: -0.460D-03 0.318D-03-0.176D-03 0.268D-02-0.129D-02 0.228D-03 Coeff: 0.270D-02 0.516D-02-0.213D-01-0.711D-01-0.633D-02 0.767D-01 Coeff: 0.377D+00 0.636D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=5.66D-07 DE=-2.76D-10 OVMax= 3.16D-06 SCF Done: E(RB3LYP) = -4819.77543258 A.U. after 26 cycles NFock= 26 Conv=0.34D-08 -V/T= 2.0167 KE= 4.740449377214D+03 PE=-4.892468963577D+04 EE= 2.058774401436D+04 Leave Link 502 at Mon Mar 31 23:27:00 2025, MaxMem= 4026531840 cpu: 11587.4 elap: 645.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 31 23:27:00 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 75267 LenP2D= 217171. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Mar 31 23:27:00 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 31 23:27:00 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Mon Mar 31 23:28:21 2025, MaxMem= 4026531840 cpu: 1456.7 elap: 81.0 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.73923648D+01 4.22144133D+00-7.27690556D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000463913 0.004250007 -0.003294819 2 1 -0.001626133 -0.003480620 0.001187914 3 6 0.001017715 0.000861765 0.002120492 4 1 -0.000078541 -0.000349172 0.001122463 5 6 -0.000865726 0.000315003 -0.000814480 6 1 0.000585087 0.000955787 0.000631899 7 1 -0.000196411 -0.000338003 0.000320489 8 6 -0.003660636 -0.004311579 0.001905153 9 7 0.003717708 0.005571416 -0.000778510 10 6 -0.009199207 -0.004038804 0.005992308 11 1 -0.000110429 -0.000185923 -0.000300675 12 7 0.009027050 -0.000751744 -0.009927079 13 6 0.004533901 0.006097662 0.000677808 14 1 -0.000756541 -0.000532751 0.000215598 15 6 -0.002936676 -0.004883076 -0.000691686 16 8 0.000579196 0.002383399 0.000747310 17 7 -0.003564213 0.003312205 -0.000311375 18 1 0.000842199 0.000139827 -0.000313798 19 6 0.001730417 -0.000870004 -0.002011535 20 1 0.000271968 -0.000243330 0.001361208 21 6 -0.000585435 -0.001876619 0.000114201 22 1 -0.001180930 0.000778160 0.000221311 23 1 0.001231183 0.001581835 0.000208464 24 16 0.000060243 -0.002024728 0.002392442 25 6 0.000391130 0.001625084 0.003689556 26 8 -0.008327618 0.003786488 0.000313350 27 7 -0.004209726 -0.001462246 0.002072112 28 1 0.001173332 -0.000368450 0.000012069 29 6 0.003481993 -0.001470970 0.000153653 30 1 -0.000391951 -0.000439455 0.000474174 31 6 -0.000047580 0.000666426 -0.000261638 32 1 0.000168371 0.000017532 -0.000106880 33 1 0.000791007 -0.000082398 0.000259510 34 16 -0.002402443 -0.000797359 -0.000114714 35 6 0.002469685 0.000980808 0.005016538 36 8 -0.002506650 -0.001452275 -0.004346266 37 7 -0.009515979 0.001132342 -0.004166795 38 1 0.007251299 0.000453091 -0.000693938 39 6 0.001768153 -0.000319360 0.005233264 40 1 0.000848582 0.000315920 0.000213177 41 6 -0.002119324 0.002240424 -0.003446450 42 1 0.001101864 -0.000635906 0.000913518 43 1 -0.000662751 0.000053105 0.000190734 44 6 0.008384740 0.005890158 0.000063789 45 7 -0.007515263 -0.004983955 0.001154280 46 6 0.007479747 0.009988521 0.002030935 47 1 -0.000033477 -0.000156859 -0.000382998 48 7 -0.002372742 -0.012203973 -0.007126650 49 6 -0.005475896 -0.004996062 0.002984228 50 1 0.002121464 -0.001665002 -0.002188935 51 6 0.004266090 0.000663151 -0.008882154 52 8 0.001567756 0.003565325 0.006241737 53 26 0.000564844 -0.002998443 0.001472820 54 6 -0.002481554 0.002652798 -0.007896658 55 6 0.007058215 -0.008732091 -0.007722905 56 6 0.005637304 -0.005448521 0.006735566 57 6 -0.003638382 0.004599642 0.004682711 58 7 -0.001485422 0.000063169 -0.007439186 59 6 0.001573812 -0.002944008 0.007438842 60 6 -0.003915022 0.002460873 -0.000350983 61 6 0.001315926 -0.000306604 -0.002286312 62 6 -0.001806619 0.004083456 0.013542677 63 6 0.000585095 -0.000536963 -0.000789829 64 6 0.002581189 0.001542677 -0.004506960 65 6 -0.004482393 -0.002222116 0.003034659 66 6 0.010979940 -0.005182129 0.005647915 67 8 -0.000398208 0.003163431 -0.004749173 68 8 -0.005448074 0.000449800 0.001307086 69 7 0.005476253 -0.003795293 0.007634866 70 6 -0.008230355 0.009678286 -0.002102121 71 6 0.002001359 -0.003745746 -0.001843160 72 6 -0.000198304 0.001387065 -0.002769514 73 6 -0.009728132 0.006727228 0.000601157 74 6 -0.000077137 0.000393862 0.000260845 75 6 0.006743934 0.001340485 -0.006409232 76 6 -0.001782232 0.000383686 0.000225346 77 7 -0.001669638 0.005110505 0.009532417 78 6 -0.000216752 -0.000053582 -0.009840499 79 6 0.002914822 -0.003654634 0.003966761 80 6 0.000387336 -0.003610950 -0.002164603 81 6 -0.001900275 0.000290126 -0.008829680 82 6 0.000137331 -0.000100911 -0.000454725 83 6 0.003358235 0.001932505 0.003940239 84 6 -0.001746829 -0.000426581 -0.001664545 85 7 -0.003879634 0.005830280 -0.002627218 86 6 0.005939586 -0.006090814 0.001952469 87 6 -0.001222949 0.001926129 0.001447724 88 6 0.000764136 -0.001910914 0.002432639 89 6 0.005072320 -0.006729184 -0.002183585 90 6 0.000163012 -0.000320615 0.000028563 91 6 -0.001442904 -0.001334261 0.000207840 92 6 -0.001849984 0.004174217 -0.000623164 93 6 0.012271649 -0.004993660 0.006812533 94 8 -0.004503071 0.004418009 -0.000792006 95 8 -0.004624877 -0.000770542 -0.003025873 96 1 -0.000346705 0.000166684 -0.000228670 97 1 -0.000210160 0.000460897 -0.000201636 98 1 0.000002724 -0.000051124 -0.000204789 99 1 -0.000090183 0.000217896 0.000353164 100 1 -0.000135764 0.000323849 0.000303213 101 1 -0.000396782 0.000464981 -0.000387703 102 1 0.000129464 -0.000118198 0.000055239 103 1 0.000378019 -0.000227221 0.000293704 104 1 0.000094625 -0.000209505 0.000435671 105 1 -0.000481400 0.000329497 0.000613409 106 1 -0.000366344 -0.000108296 0.000428551 107 1 0.000744487 0.000332493 -0.000400893 108 1 -0.000278108 0.000197907 0.000198776 109 1 -0.000747562 0.000291787 -0.000539692 110 1 0.000159418 -0.000143068 0.000393310 111 1 0.000211856 0.000060186 0.000193461 112 1 -0.000011869 0.000719093 -0.000446575 113 1 -0.000003960 -0.000038912 -0.000358514 114 1 -0.000128963 -0.000160683 -0.000198151 115 1 -0.000111576 0.000512209 0.000583367 116 1 0.000852322 0.000045374 -0.000485653 117 1 -0.000862964 0.000695057 -0.001120180 118 1 0.000899436 0.000804915 -0.000455729 119 1 0.000049573 -0.001573965 0.001339248 120 1 0.000433349 -0.000758367 -0.000532605 121 1 -0.001431961 0.001527573 -0.000276866 122 1 0.000273040 -0.000411361 -0.000347945 123 1 0.000198907 0.000854296 0.000185931 124 1 0.000276300 0.000213977 0.000068991 125 1 -0.000196054 -0.000300318 -0.000382876 126 1 -0.000349705 0.000528560 0.000479660 127 1 0.000889501 0.001316739 0.000338704 128 6 0.001350268 -0.000518203 0.001128648 129 8 -0.000516253 0.001787526 -0.000702776 130 6 0.000112377 -0.000665949 -0.000375950 131 1 0.000168053 0.000243953 -0.000082672 132 1 -0.000525854 -0.000203798 0.000505640 133 1 0.000034937 -0.000264263 0.000270851 134 7 0.002260727 0.002815714 -0.001938571 135 1 -0.000409467 -0.000954349 0.000273296 136 1 -0.000263108 -0.000376761 0.000244840 137 6 0.002545785 -0.004248204 0.000686150 138 8 -0.002525618 0.002550238 -0.002022385 139 6 -0.000922818 0.000658236 0.000562702 140 1 -0.000015851 -0.000027700 -0.000020680 141 1 0.000084603 -0.000009751 0.000104970 142 1 0.000169821 0.000095520 0.000068753 143 7 -0.003077437 0.000144636 -0.000079259 144 1 -0.006020652 -0.005269635 0.000301822 145 1 0.000328021 -0.000699210 -0.000435239 146 6 0.004067158 0.000932197 -0.001916690 147 8 -0.001691203 -0.000685500 -0.000215577 148 6 0.000163353 0.000827879 0.000802334 149 1 0.000361416 -0.000200551 0.000176192 150 1 0.000492998 -0.000223596 0.000881964 151 1 0.000001999 0.000149678 -0.000195348 152 7 -0.002563649 -0.002578567 0.000637403 153 1 0.000971380 0.000971535 -0.000689996 154 1 0.000194985 0.000381492 0.000425605 ------------------------------------------------------------------- Cartesian Forces: Max 0.013542677 RMS 0.003154225 Leave Link 716 at Mon Mar 31 23:28:22 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102913365 RMS 0.005232987 Search for a local minimum. Step number 3 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52330D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 DE= -8.06D-03 DEPred=-2.87D-01 R= 2.80D-02 Trust test= 2.80D-02 RLast= 3.34D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00241 0.00247 0.00251 0.00253 Eigenvalues --- 0.00266 0.00273 0.00275 0.00307 0.00341 Eigenvalues --- 0.00406 0.00433 0.00443 0.00497 0.00531 Eigenvalues --- 0.00533 0.00643 0.00746 0.00755 0.00767 Eigenvalues --- 0.00774 0.00779 0.00787 0.00797 0.00881 Eigenvalues --- 0.00903 0.00916 0.00952 0.00965 0.01032 Eigenvalues --- 0.01060 0.01084 0.01086 0.01138 0.01157 Eigenvalues --- 0.01178 0.01237 0.01283 0.01320 0.01336 Eigenvalues --- 0.01344 0.01384 0.01396 0.01411 0.01431 Eigenvalues --- 0.01468 0.01509 0.01511 0.01569 0.01574 Eigenvalues --- 0.01591 0.01604 0.01657 0.01673 0.01727 Eigenvalues --- 0.01762 0.01802 0.01862 0.01897 0.01918 Eigenvalues --- 0.01925 0.01936 0.01955 0.01986 0.01992 Eigenvalues --- 0.01999 0.02008 0.02012 0.02029 0.02050 Eigenvalues --- 0.02060 0.02072 0.02080 0.02091 0.02102 Eigenvalues --- 0.02167 0.02173 0.02190 0.02209 0.02219 Eigenvalues --- 0.02222 0.02232 0.02241 0.02244 0.02253 Eigenvalues --- 0.02375 0.02388 0.02406 0.02429 0.02549 Eigenvalues --- 0.02571 0.02662 0.02888 0.03130 0.03202 Eigenvalues --- 0.03559 0.03602 0.03658 0.03800 0.03923 Eigenvalues --- 0.04012 0.04038 0.04115 0.04146 0.04299 Eigenvalues --- 0.04402 0.04455 0.04494 0.04595 0.04721 Eigenvalues --- 0.05043 0.05079 0.05098 0.05170 0.05236 Eigenvalues --- 0.05259 0.05342 0.05373 0.05378 0.05427 Eigenvalues --- 0.05465 0.05504 0.05542 0.05547 0.05619 Eigenvalues --- 0.05639 0.05675 0.05749 0.06010 0.06205 Eigenvalues --- 0.06249 0.06285 0.06306 0.06825 0.06880 Eigenvalues --- 0.07014 0.07041 0.07090 0.07112 0.07127 Eigenvalues --- 0.07133 0.07177 0.07203 0.07219 0.07267 Eigenvalues --- 0.07373 0.07434 0.07512 0.07555 0.08036 Eigenvalues --- 0.08941 0.09001 0.09232 0.09314 0.09410 Eigenvalues --- 0.09533 0.09826 0.09866 0.10016 0.10349 Eigenvalues --- 0.11068 0.11366 0.11492 0.12217 0.12429 Eigenvalues --- 0.12726 0.12768 0.12789 0.13122 0.13152 Eigenvalues --- 0.13386 0.13604 0.14150 0.14286 0.14761 Eigenvalues --- 0.14787 0.15392 0.15490 0.15981 0.15990 Eigenvalues --- 0.15992 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16063 0.16117 Eigenvalues --- 0.16418 0.16823 0.16905 0.17070 0.17335 Eigenvalues --- 0.17658 0.17858 0.18280 0.18762 0.18996 Eigenvalues --- 0.19155 0.19253 0.19374 0.19449 0.19823 Eigenvalues --- 0.20117 0.20461 0.20715 0.21212 0.21388 Eigenvalues --- 0.21952 0.21961 0.21989 0.22015 0.22102 Eigenvalues --- 0.22327 0.22487 0.22512 0.22669 0.22831 Eigenvalues --- 0.22917 0.23315 0.23337 0.23482 0.23739 Eigenvalues --- 0.23766 0.23777 0.23802 0.23894 0.23946 Eigenvalues --- 0.23991 0.24202 0.24533 0.24671 0.24903 Eigenvalues --- 0.24932 0.24952 0.24952 0.24963 0.24964 Eigenvalues --- 0.24968 0.24974 0.24975 0.24981 0.24983 Eigenvalues --- 0.24989 0.24989 0.24991 0.24993 0.24996 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26314 0.26861 0.27300 0.27692 0.27805 Eigenvalues --- 0.28107 0.28364 0.28499 0.28571 0.28610 Eigenvalues --- 0.28677 0.28691 0.28714 0.29717 0.30334 Eigenvalues --- 0.30579 0.30594 0.31320 0.31551 0.32147 Eigenvalues --- 0.32384 0.32422 0.32474 0.32543 0.32916 Eigenvalues --- 0.33212 0.33452 0.33536 0.33574 0.33733 Eigenvalues --- 0.33873 0.33891 0.33906 0.33930 0.33946 Eigenvalues --- 0.33959 0.33970 0.33978 0.33992 0.34015 Eigenvalues --- 0.34051 0.34062 0.34098 0.34139 0.34147 Eigenvalues --- 0.34172 0.34184 0.34193 0.34194 0.34206 Eigenvalues --- 0.34211 0.34230 0.34259 0.34263 0.34272 Eigenvalues --- 0.34277 0.34291 0.34317 0.34323 0.34375 Eigenvalues --- 0.34393 0.34407 0.34410 0.34414 0.34422 Eigenvalues --- 0.34423 0.34427 0.34483 0.34487 0.34488 Eigenvalues --- 0.34502 0.34509 0.34523 0.34530 0.34533 Eigenvalues --- 0.34549 0.34596 0.34614 0.34617 0.34756 Eigenvalues --- 0.34841 0.35240 0.35517 0.35635 0.35715 Eigenvalues --- 0.35732 0.36060 0.36104 0.36126 0.36240 Eigenvalues --- 0.36261 0.36314 0.36641 0.36762 0.37470 Eigenvalues --- 0.37570 0.38646 0.38853 0.39180 0.39684 Eigenvalues --- 0.39883 0.41164 0.41817 0.42351 0.42681 Eigenvalues --- 0.42897 0.43468 0.44554 0.44631 0.44752 Eigenvalues --- 0.44961 0.45138 0.45211 0.45298 0.45456 Eigenvalues --- 0.45627 0.45840 0.45975 0.46026 0.46189 Eigenvalues --- 0.46332 0.47103 0.47725 0.47922 0.48230 Eigenvalues --- 0.48593 0.48884 0.48912 0.49055 0.49168 Eigenvalues --- 0.50425 0.50454 0.50797 0.51204 0.51422 Eigenvalues --- 0.51890 0.52227 0.52640 0.53288 0.53413 Eigenvalues --- 0.55316 0.60570 0.62098 0.76836 0.79102 Eigenvalues --- 0.80652 0.82921 0.89353 0.90734 0.91274 Eigenvalues --- 0.92587 0.93043 0.93482 0.93620 1.10357 Eigenvalues --- 2.07473 RFO step: Lambda=-5.61887266D-02 EMin= 2.02780752D-03 Quartic linear search produced a step of -0.25195. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.161 Iteration 1 RMS(Cart)= 0.07154364 RMS(Int)= 0.00069276 Iteration 2 RMS(Cart)= 0.00369679 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000892 ITry= 1 IFail=0 DXMaxC= 6.88D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91895 0.00106 -0.00020 0.00057 0.00037 1.91933 R2 2.76019 0.00080 0.00046 -0.00072 -0.00026 2.75992 R3 2.60844 -0.00099 0.00034 -0.00082 -0.00048 2.60796 R4 2.06861 0.00020 0.00007 -0.00009 -0.00002 2.06859 R5 2.93718 0.00021 -0.00006 0.00016 0.00010 2.93729 R6 2.91148 -0.00143 0.00049 -0.00128 -0.00079 2.91070 R7 2.07592 0.00052 -0.00045 0.00097 0.00052 2.07644 R8 2.06539 0.00021 -0.00006 0.00016 0.00010 2.06548 R9 2.82058 0.00127 -0.00139 0.00292 0.00153 2.82211 R10 2.62093 -0.00011 0.00047 -0.00094 -0.00047 2.62047 R11 2.62274 -0.00426 0.00211 -0.00483 -0.00272 2.62002 R12 2.49047 0.00502 -0.00186 0.00438 0.00251 2.49298 R13 2.03920 0.00030 -0.00009 0.00022 0.00014 2.03934 R14 2.62536 -0.00846 0.00380 -0.00885 -0.00505 2.62031 R15 2.57466 0.00508 -0.00232 0.00533 0.00301 2.57767 R16 3.69239 0.00447 -0.00676 0.01353 0.00678 3.69917 R17 2.03803 0.00046 -0.00032 0.00071 0.00039 2.03842 R18 2.31485 0.00166 -0.00044 0.00105 0.00061 2.31546 R19 2.57076 0.00243 -0.00103 0.00239 0.00137 2.57212 R20 1.91659 -0.00011 -0.00007 0.00012 0.00005 1.91664 R21 2.75348 0.00231 -0.00057 0.00192 0.00135 2.75483 R22 2.60644 -0.00032 0.00162 -0.00235 -0.00073 2.60572 R23 2.06563 -0.00063 0.00021 -0.00054 -0.00033 2.06530 R24 2.90446 0.01095 0.00124 0.00169 0.00293 2.90739 R25 2.90006 0.00455 0.00196 0.00090 0.00286 2.90292 R26 2.07081 0.00016 -0.00015 0.00032 0.00017 2.07098 R27 2.06678 -0.00015 -0.00009 0.00014 0.00005 2.06683 R28 3.44867 0.00843 0.00281 0.00145 0.00426 3.45293 R29 3.53205 0.01493 0.00067 0.00457 0.00524 3.53729 R30 2.32301 -0.00394 0.00158 -0.00318 -0.00160 2.32141 R31 2.54465 0.01019 0.00036 0.00250 0.00286 2.54751 R32 1.91342 0.00033 -0.00022 0.00049 0.00027 1.91369 R33 2.75002 0.00069 -0.00003 0.00052 0.00049 2.75052 R34 2.59087 -0.00332 0.00081 -0.00240 -0.00159 2.58928 R35 2.07027 -0.00010 -0.00011 0.00019 0.00008 2.07034 R36 2.90665 -0.00260 -0.00053 -0.00025 -0.00078 2.90587 R37 2.92543 -0.00411 -0.00185 0.00076 -0.00110 2.92434 R38 2.06638 0.00005 -0.00006 0.00012 0.00006 2.06644 R39 2.06660 -0.00007 0.00010 -0.00021 -0.00011 2.06650 R40 3.48654 -0.00170 -0.00079 -0.00046 -0.00125 3.48529 R41 3.54667 -0.00120 -0.00206 0.00249 0.00043 3.54710 R42 2.32608 0.00477 -0.00073 0.00191 0.00118 2.32726 R43 2.57224 -0.00410 0.00048 -0.00180 -0.00133 2.57091 R44 1.92327 0.00091 0.00022 -0.00015 0.00007 1.92334 R45 2.77101 -0.00204 -0.00175 0.00145 -0.00030 2.77071 R46 2.06407 -0.00025 0.00012 -0.00028 -0.00016 2.06392 R47 2.92635 -0.00490 -0.00223 0.00056 -0.00168 2.92468 R48 2.93602 -0.00547 -0.00224 0.00129 -0.00095 2.93507 R49 2.06309 0.00030 0.00025 0.00015 0.00040 2.06348 R50 2.07274 0.00001 -0.00028 0.00049 0.00021 2.07295 R51 2.82920 -0.00434 -0.00358 0.00479 0.00121 2.83041 R52 2.61701 -0.00003 0.00111 -0.00117 -0.00007 2.61694 R53 2.64953 -0.01258 0.00085 -0.00722 -0.00637 2.64316 R54 2.47321 0.00832 -0.00115 0.00530 0.00415 2.47736 R55 2.03995 0.00025 -0.00002 0.00008 0.00006 2.04001 R56 2.65229 -0.00596 0.00427 -0.00894 -0.00466 2.64763 R57 2.56361 -0.00720 -0.00345 0.00422 0.00077 2.56438 R58 3.66330 -0.00181 -0.00723 0.01068 0.00345 3.66675 R59 2.03695 -0.00299 -0.00029 0.00017 -0.00012 2.03683 R60 2.32357 0.00596 0.00021 0.00041 0.00062 2.32419 R61 2.57058 0.00098 -0.00130 0.00278 0.00148 2.57206 R62 3.73547 -0.00127 -0.00041 -0.00026 -0.00066 3.73481 R63 3.80620 0.00498 -0.00246 0.00485 0.00240 3.80860 R64 3.87740 0.00207 -0.00251 0.00607 0.00357 3.88096 R65 3.87878 -0.00074 -0.00209 0.00285 0.00076 3.87954 R66 2.60680 0.00395 -0.00243 0.00567 0.00323 2.61003 R67 2.65942 -0.00498 0.00228 -0.00496 -0.00269 2.65673 R68 2.06133 0.00031 -0.00053 0.00108 0.00055 2.06188 R69 2.63894 -0.00718 0.00486 -0.00974 -0.00489 2.63405 R70 2.61232 0.00886 -0.00308 0.00775 0.00467 2.61698 R71 2.04924 0.00008 -0.00020 0.00040 0.00020 2.04943 R72 2.65312 -0.00979 0.00249 -0.00815 -0.00567 2.64746 R73 2.62335 0.00329 -0.00429 0.00650 0.00221 2.62555 R74 2.04747 0.00058 -0.00055 0.00118 0.00063 2.04810 R75 2.65896 -0.00249 0.00261 -0.00534 -0.00273 2.65622 R76 2.60158 0.00566 -0.00153 0.00446 0.00293 2.60451 R77 2.04798 0.00003 -0.00036 0.00069 0.00033 2.04831 R78 2.62182 -0.00057 -0.00084 0.00134 0.00051 2.62233 R79 2.57767 0.00366 -0.00083 0.00279 0.00196 2.57963 R80 2.77017 -0.00315 0.00117 -0.00287 -0.00170 2.76847 R81 2.58702 0.00007 0.00108 -0.00191 -0.00083 2.58619 R82 2.82118 0.00251 -0.00194 0.00423 0.00229 2.82347 R83 2.74064 0.00162 -0.00040 0.00120 0.00080 2.74144 R84 2.83352 0.00010 0.00024 -0.00042 -0.00019 2.83333 R85 2.07470 0.00037 -0.00033 0.00071 0.00038 2.07508 R86 2.07694 0.00053 -0.00047 0.00101 0.00054 2.07749 R87 2.06785 0.00046 -0.00042 0.00090 0.00048 2.06833 R88 2.95303 -0.00178 0.00166 -0.00354 -0.00188 2.95114 R89 2.06386 0.00026 -0.00013 0.00029 0.00017 2.06403 R90 2.07024 0.00018 0.00018 -0.00031 -0.00013 2.07011 R91 2.89786 0.00565 -0.00397 0.00879 0.00483 2.90269 R92 2.06558 0.00051 -0.00009 0.00028 0.00019 2.06577 R93 2.07467 0.00029 -0.00022 0.00049 0.00027 2.07494 R94 2.37992 0.00215 -0.00159 0.00350 0.00191 2.38182 R95 2.38689 0.00141 -0.00134 0.00291 0.00157 2.38846 R96 2.60485 -0.00805 0.00241 -0.00599 -0.00357 2.60128 R97 2.58416 0.00976 -0.00342 0.00563 0.00223 2.58638 R98 2.73922 -0.00430 0.00305 -0.00497 -0.00193 2.73729 R99 2.59558 0.00502 -0.00119 0.00355 0.00235 2.59793 R100 2.83656 0.00114 -0.00077 0.00173 0.00096 2.83751 R101 2.77123 -0.00082 0.00044 -0.00504 -0.00460 2.76664 R102 2.85096 0.00678 0.00021 -0.00123 -0.00102 2.84993 R103 2.07065 0.00012 -0.00016 0.00032 0.00017 2.07082 R104 2.07671 0.00034 -0.00033 0.00070 0.00037 2.07708 R105 2.06445 0.00021 -0.00038 0.00075 0.00038 2.06483 R106 2.90725 -0.00081 0.00024 -0.00063 -0.00039 2.90686 R107 2.06466 0.00020 0.00003 -0.00000 0.00003 2.06469 R108 2.06650 -0.00018 -0.00007 0.00008 0.00002 2.06652 R109 2.06903 -0.00005 0.00010 -0.00021 -0.00010 2.06893 R110 2.07101 0.00073 -0.00062 0.00133 0.00072 2.07172 R111 2.60078 -0.00359 0.00100 -0.00358 -0.00259 2.59819 R112 2.55338 0.00542 -0.00097 0.00320 0.00224 2.55561 R113 2.75222 -0.00653 0.00155 -0.00584 -0.00429 2.74793 R114 2.59771 -0.00011 -0.00219 0.00316 0.00097 2.59868 R115 2.83571 0.00080 -0.00077 0.00162 0.00086 2.83657 R116 2.76256 -0.00080 0.00363 -0.00554 -0.00190 2.76066 R117 2.84321 -0.00193 0.00040 -0.00169 -0.00128 2.84192 R118 2.07446 0.00021 -0.00012 0.00027 0.00015 2.07461 R119 2.07588 0.00028 -0.00025 0.00054 0.00029 2.07617 R120 2.06239 0.00071 -0.00044 0.00099 0.00055 2.06294 R121 2.90472 0.00008 0.00034 -0.00062 -0.00028 2.90445 R122 2.06384 -0.00075 0.00014 -0.00043 -0.00029 2.06355 R123 2.06692 0.00018 -0.00014 0.00031 0.00017 2.06708 R124 2.06875 0.00019 0.00005 -0.00005 -0.00000 2.06874 R125 2.07202 0.00063 -0.00059 0.00126 0.00067 2.07269 R126 2.61409 -0.00404 0.00277 -0.00563 -0.00285 2.61123 R127 2.55360 0.00300 -0.00264 0.00565 0.00301 2.55661 R128 2.75351 0.00031 0.00197 -0.00362 -0.00165 2.75187 R129 2.58309 0.00229 -0.00044 0.00135 0.00091 2.58400 R130 2.83312 0.00075 -0.00039 0.00091 0.00052 2.83364 R131 2.77858 -0.00665 0.00008 -0.00152 -0.00145 2.77713 R132 2.84402 -0.00289 -0.00156 0.00231 0.00075 2.84476 R133 2.07486 0.00034 -0.00031 0.00066 0.00035 2.07521 R134 2.07605 0.00044 -0.00041 0.00088 0.00047 2.07652 R135 2.06641 0.00018 -0.00039 0.00077 0.00039 2.06679 R136 2.94620 -0.00332 0.00018 -0.00121 -0.00103 2.94517 R137 2.07118 0.00067 -0.00084 0.00175 0.00091 2.07208 R138 2.06945 0.00039 -0.00019 0.00044 0.00025 2.06970 R139 2.91673 0.00393 -0.00301 0.00660 0.00359 2.92031 R140 2.07284 0.00032 -0.00010 0.00026 0.00016 2.07301 R141 2.07208 0.00059 -0.00043 0.00095 0.00052 2.07259 R142 2.39672 -0.00290 -0.00010 -0.00009 -0.00019 2.39654 R143 2.36690 0.00255 -0.00093 0.00215 0.00123 2.36812 R144 2.31570 0.00109 -0.00003 0.00016 0.00012 2.31582 R145 2.87305 0.00020 -0.00001 0.00006 0.00005 2.87310 R146 2.07352 0.00026 -0.00032 0.00067 0.00035 2.07387 R147 2.06810 -0.00010 0.00008 -0.00017 -0.00009 2.06801 R148 2.06286 -0.00002 0.00005 -0.00010 -0.00005 2.06282 R149 1.90641 0.00019 -0.00006 0.00014 0.00009 1.90650 R150 1.90811 -0.00042 0.00012 -0.00031 -0.00019 1.90792 R151 2.31038 0.00280 0.00050 -0.00041 0.00009 2.31047 R152 2.87072 0.00119 -0.00072 0.00163 0.00091 2.87163 R153 2.07122 0.00002 -0.00010 0.00019 0.00009 2.07132 R154 2.06833 0.00012 -0.00011 0.00024 0.00013 2.06846 R155 2.06540 0.00011 -0.00006 0.00014 0.00008 2.06548 R156 1.91613 0.00550 0.00164 -0.00161 0.00003 1.91616 R157 1.90698 -0.00058 0.00026 -0.00059 -0.00033 1.90665 R158 2.31924 0.00161 -0.00045 0.00104 0.00060 2.31984 R159 2.86946 0.00133 -0.00033 0.00120 0.00087 2.87033 R160 2.06645 0.00015 0.00007 0.00001 0.00008 2.06652 R161 2.06439 0.00044 0.00001 0.00030 0.00031 2.06470 R162 2.07093 0.00014 -0.00023 0.00040 0.00017 2.07110 R163 1.92273 0.00110 -0.00002 0.00021 0.00019 1.92291 R164 1.91410 -0.00004 0.00010 -0.00021 -0.00011 1.91399 A1 1.99574 -0.00151 0.00293 -0.00560 -0.00266 1.99308 A2 2.01252 0.00046 -0.00061 0.00134 0.00075 2.01327 A3 2.09931 0.00002 -0.00004 0.00015 0.00012 2.09944 A4 1.85427 0.00016 0.00020 -0.00009 0.00010 1.85437 A5 1.92583 -0.00217 0.00396 -0.00763 -0.00368 1.92215 A6 1.99923 -0.00009 0.00112 -0.00186 -0.00076 1.99848 A7 1.91390 0.00070 -0.00153 0.00273 0.00121 1.91511 A8 1.85123 -0.00028 -0.00054 0.00049 -0.00004 1.85119 A9 1.91579 0.00175 -0.00343 0.00671 0.00330 1.91908 A10 1.89061 -0.00071 0.00252 -0.00439 -0.00187 1.88874 A11 1.87303 0.00044 -0.00117 0.00195 0.00080 1.87382 A12 1.95741 0.00038 -0.00121 0.00228 0.00108 1.95849 A13 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-0.00064 -0.00093 3.01632 D450 -1.13486 -0.00035 -0.00002 -0.00060 -0.00062 -1.13548 Item Value Threshold Converged? Maximum Force 0.102913 0.002500 NO RMS Force 0.005233 0.001667 NO Maximum Displacement 0.687769 0.010000 NO RMS Displacement 0.074624 0.006667 NO Predicted change in Energy=-1.031876D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 31 23:28:22 2025, MaxMem= 4026531840 cpu: 6.6 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.676010 6.410870 18.282181 2 1 0 22.417249 5.720471 18.208118 3 6 0 21.472091 6.927612 19.632893 4 1 0 20.389299 7.017113 19.766342 5 6 0 22.049226 5.933224 20.678882 6 1 0 23.143719 5.929306 20.581712 7 1 0 21.810414 6.327336 21.669998 8 6 0 21.547015 4.542043 20.472406 9 7 0 22.134641 3.718821 19.523768 10 6 0 21.413402 2.614764 19.558968 11 1 0 21.615925 1.740466 18.959639 12 7 0 20.377248 2.639963 20.480074 13 6 0 20.473842 3.877392 21.045810 14 1 0 19.796065 4.213455 21.814730 15 6 0 22.048869 8.335651 19.872066 16 8 0 22.018518 8.857161 20.980417 17 7 0 13.290994 3.419322 26.051876 18 1 0 13.613569 3.301102 27.006159 19 6 0 14.173006 2.884143 25.021922 20 1 0 14.700551 3.697416 24.517215 21 6 0 15.172204 1.902351 25.658124 22 1 0 14.634671 1.118217 26.203302 23 1 0 15.759518 1.405722 24.880536 24 16 0 16.294559 2.689017 26.866503 25 6 0 13.422652 2.151206 23.899622 26 8 0 13.868966 2.153191 22.755132 27 7 0 11.902074 3.365236 20.078912 28 1 0 12.461987 4.190334 20.255652 29 6 0 12.213533 2.585297 18.890131 30 1 0 11.430026 2.715260 18.135468 31 6 0 13.584002 2.981027 18.315856 32 1 0 14.372498 2.700213 19.019552 33 1 0 13.731522 2.424491 17.386157 34 16 0 13.740413 4.791572 18.001165 35 6 0 12.256414 1.063580 19.168108 36 8 0 11.820012 0.271925 18.331741 37 7 0 12.874305 0.677025 20.316874 38 1 0 13.047491 1.369987 21.041923 39 6 0 12.868268 -0.734276 20.714273 40 1 0 12.975160 -1.318772 19.797871 41 6 0 14.025458 -1.069132 21.685905 42 1 0 13.846758 -0.542864 22.625831 43 1 0 13.963254 -2.143668 21.897608 44 6 0 15.389852 -0.752007 21.155592 45 7 0 16.052612 -1.616906 20.300934 46 6 0 17.213955 -1.046247 20.090558 47 1 0 18.000911 -1.470987 19.485847 48 7 0 17.394911 0.164363 20.772217 49 6 0 16.219310 0.341120 21.426587 50 1 0 16.020160 1.201176 22.044966 51 6 0 11.475996 -1.016964 21.341972 52 8 0 11.235661 -0.937618 22.545557 53 26 0 18.960576 1.308858 20.710422 54 6 0 20.727513 -0.958936 18.819668 55 6 0 20.252337 0.003706 23.536900 56 6 0 17.218349 3.640214 22.554650 57 6 0 17.592976 2.582569 17.847187 58 7 0 20.242570 -0.145052 21.096052 59 6 0 20.882924 -0.980572 20.191894 60 6 0 21.734701 -1.941452 20.897192 61 6 0 21.598517 -1.660195 22.229588 62 6 0 20.663862 -0.555082 22.328057 63 6 0 22.296623 -2.317883 23.382018 64 6 0 22.611847 -2.979613 20.276536 65 6 0 23.974233 -2.415673 19.762034 66 6 0 25.177590 -3.139296 20.384703 67 8 0 26.296171 -2.987716 19.823967 68 8 0 25.034704 -3.810345 21.446198 69 7 0 18.767759 1.749069 22.667709 70 6 0 19.379451 1.067112 23.695147 71 6 0 18.992648 1.619151 24.977266 72 6 0 18.136670 2.662688 24.715902 73 6 0 18.016699 2.729035 23.258295 74 6 0 19.478590 1.093736 26.297281 75 6 0 17.462554 3.579223 25.705831 76 6 0 18.454631 4.370967 26.574807 77 7 0 17.656021 2.835173 20.278855 78 6 0 17.047083 3.680097 21.176439 79 6 0 16.181278 4.620843 20.483684 80 6 0 16.289329 4.324503 19.145185 81 6 0 17.217344 3.200045 19.052747 82 6 0 15.334327 5.644233 21.182601 83 6 0 15.610075 4.952568 17.959517 84 6 0 15.953019 6.439019 17.772108 85 7 0 19.118837 0.866428 18.711954 86 6 0 18.456594 1.519968 17.690334 87 6 0 18.834198 0.949078 16.404997 88 6 0 19.741237 -0.042654 16.657006 89 6 0 19.893002 -0.071007 18.118470 90 6 0 18.296191 1.415738 15.085425 91 6 0 20.440270 -0.925382 15.657845 92 6 0 19.912666 -2.388136 15.553121 93 6 0 20.855005 -3.485607 16.096909 94 8 0 21.886379 -3.138904 16.748354 95 8 0 20.517484 -4.665400 15.842803 96 1 0 17.205968 1.296973 15.028412 97 1 0 18.515081 2.477568 14.906358 98 1 0 18.730023 0.845804 14.258898 99 1 0 14.711419 5.177674 21.956906 100 1 0 15.949558 6.409348 21.675698 101 1 0 14.664696 6.152240 20.486003 102 1 0 19.526499 -0.001043 26.295308 103 1 0 20.488402 1.458974 26.531803 104 1 0 18.813563 1.389317 27.112315 105 1 0 22.770868 -1.574188 24.036081 106 1 0 21.605310 -2.904682 24.003583 107 1 0 23.087402 -2.983821 23.022644 108 1 0 18.949055 -2.491978 16.066981 109 1 0 19.715910 -2.639293 14.503783 110 1 0 15.639612 7.039917 18.630720 111 1 0 17.036243 6.543896 17.653514 112 1 0 15.459288 6.837102 16.877247 113 1 0 19.069302 3.710541 27.192768 114 1 0 19.123449 4.945104 25.925420 115 1 0 17.927244 5.069553 27.234908 116 1 0 24.022346 -2.473892 18.671486 117 1 0 24.085163 -1.358350 20.036609 118 1 0 20.341274 -0.450703 14.674387 119 1 0 21.511284 -0.976699 15.881090 120 1 0 22.845998 -3.737340 21.027536 121 1 0 22.112539 -3.481677 19.440683 122 1 0 17.164960 2.984629 16.936126 123 1 0 16.666576 4.374126 23.130463 124 1 0 20.667615 -0.439984 24.435150 125 1 0 21.277363 -1.692607 18.228152 126 1 0 15.914961 4.428818 17.051137 127 1 0 16.842284 4.299323 25.166879 128 6 0 20.598782 6.213721 17.442352 129 8 0 19.506761 6.736245 17.632768 130 6 0 20.895174 5.358922 16.220457 131 1 0 21.323332 5.980969 15.424141 132 1 0 21.597735 4.550042 16.443421 133 1 0 19.957459 4.935508 15.855780 134 7 0 22.589405 8.939321 18.778440 135 1 0 22.517398 8.501253 17.872492 136 1 0 22.907642 9.894113 18.858763 137 6 0 12.564269 4.557783 25.774194 138 8 0 12.469198 4.998336 24.637646 139 6 0 11.843177 5.183175 26.956607 140 1 0 10.775632 4.943253 26.891761 141 1 0 12.216128 4.839319 27.926543 142 1 0 11.939670 6.270075 26.893388 143 7 0 12.340633 1.446557 24.286966 144 1 0 11.910055 0.790249 23.645062 145 1 0 12.000483 1.508948 25.234807 146 6 0 10.697773 3.210307 20.713788 147 8 0 9.918191 2.309317 20.418009 148 6 0 10.388065 4.221319 21.804216 149 1 0 10.101030 3.682210 22.711322 150 1 0 11.221033 4.886960 22.042640 151 1 0 9.524438 4.819082 21.491163 152 7 0 10.527814 -1.324597 20.415236 153 1 0 10.723318 -1.068143 19.450124 154 1 0 9.565122 -1.256442 20.722524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0247179 0.0162140 0.0154164 Leave Link 202 at Mon Mar 31 23:28:22 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18715.4751325323 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Mon Mar 31 23:28:22 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74874 LenP2D= 216071. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.29D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1219 1205 1216 1216 1219 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Mon Mar 31 23:28:26 2025, MaxMem= 4026531840 cpu: 62.2 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 31 23:28:26 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.023778 -0.014753 -0.028478 Rot= 1.000000 -0.000009 0.000343 -0.000237 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.93134484031 Leave Link 401 at Mon Mar 31 23:28:36 2025, MaxMem= 4026531840 cpu: 188.1 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.76151335512 DIIS: error= 2.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.76151335512 IErMin= 1 ErrMin= 2.32D-03 ErrMax= 2.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.946 Goal= None Shift= 0.000 GapD= 0.946 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.59D-04 MaxDP=1.94D-02 OVMax= 2.48D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.59D-04 CP: 1.00D+00 E= -4819.78177539004 Delta-E= -0.020262034919 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.78177539004 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-04 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.191D-01 0.981D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.190D-01 0.981D+00 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=3.12D-04 MaxDP=7.26D-02 DE=-2.03D-02 OVMax= 3.46D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.09D-04 CP: 9.99D-01 7.29D-01 E= -4819.67901999211 Delta-E= 0.102755397937 Rises=F Damp=F DIIS: error= 1.49D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.78177539004 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 9.38D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.949D+00 0.509D-01 Coeff: 0.000D+00 0.949D+00 0.509D-01 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=4.88D-02 DE= 1.03D-01 OVMax= 1.48D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.01D-05 CP: 9.99D-01 8.39D-01 5.36D-01 E= -4819.76243807134 Delta-E= -0.083418079237 Rises=F Damp=F DIIS: error= 3.99D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.78177539004 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 3.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-02 BMatP= 9.38D-04 IDIUse=3 WtCom= 1.37D-01 WtEn= 8.63D-01 Coeff-Com: -0.398D-01 0.827D+00-0.215D-01 0.235D+00 Coeff-En: 0.000D+00 0.852D+00 0.000D+00 0.148D+00 Coeff: -0.543D-02 0.848D+00-0.294D-02 0.160D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.83D-02 DE=-8.34D-02 OVMax= 1.56D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.51D-05 CP: 1.00D+00 9.77D-01 1.28D-01 4.70D-01 E= -4819.78144238464 Delta-E= -0.019004313297 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.78177539004 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 9.38D-04 IDIUse=3 WtCom= 2.24D-01 WtEn= 7.76D-01 EnCoef did 6 forward-backward iterations Coeff-Com: -0.378D-01 0.658D+00-0.265D-01 0.169D+00 0.238D+00 Coeff-En: 0.000D+00 0.633D+00 0.000D+00 0.708D-01 0.296D+00 Coeff: -0.848D-02 0.639D+00-0.593D-02 0.928D-01 0.283D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=1.76D-02 DE=-1.90D-02 OVMax= 1.32D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 5.84D-05 CP: 1.00D+00 9.99D-01 1.92D-01 4.32D-02 -1.44D+00 E= -4819.77628970925 Delta-E= 0.005152675392 Rises=F Damp=F DIIS: error= 4.07D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.78177539004 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 4.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-03 BMatP= 9.38D-04 IDIUse=3 WtCom= 2.24D-01 WtEn= 7.76D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.310D-01 0.461D+00-0.234D-01 0.689D-01 0.383D+00 0.141D+00 Coeff-En: 0.000D+00 0.419D+00 0.000D+00 0.000D+00 0.432D+00 0.148D+00 Coeff: -0.694D-02 0.429D+00-0.524D-02 0.154D-01 0.421D+00 0.147D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.76D-05 MaxDP=1.18D-02 DE= 5.15D-03 OVMax= 8.90D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 1.01D+00 1.15D-01 4.19D-01 -5.31D-02 CP: 1.35D-01 E= -4819.78254278960 Delta-E= -0.006253080355 Rises=F Damp=F DIIS: error= 7.77D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.78254278960 IErMin= 7 ErrMin= 7.77D-04 ErrMax= 7.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-04 BMatP= 9.38D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.77D-03 EnCoef did 5 forward-backward iterations Coeff-Com: -0.164D-01 0.211D+00 0.183D-01-0.765D-01 0.387D+00 0.119D+00 Coeff-Com: 0.358D+00 Coeff-En: 0.000D+00 0.195D+00 0.000D+00 0.000D+00 0.256D+00 0.151D-01 Coeff-En: 0.534D+00 Coeff: -0.163D-01 0.211D+00 0.182D-01-0.759D-01 0.386D+00 0.118D+00 Coeff: 0.359D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=2.87D-03 DE=-6.25D-03 OVMax= 2.30D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 4.74D-06 CP: 1.00D+00 1.03D+00 7.24D-02 2.37D-01 2.29D-01 CP: 1.85D-01 4.15D-01 E= -4819.78292001735 Delta-E= -0.000377227745 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.78292001735 IErMin= 8 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 4.24D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: -0.589D-02 0.651D-01 0.128D-01-0.369D-01 0.186D+00 0.574D-01 Coeff-Com: 0.226D+00 0.496D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.858D-01 0.914D+00 Coeff: -0.588D-02 0.650D-01 0.127D-01-0.368D-01 0.186D+00 0.573D-01 Coeff: 0.226D+00 0.496D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=5.09D-04 DE=-3.77D-04 OVMax= 2.09D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 1.03D+00 7.53D-02 2.35D-01 2.52D-01 CP: 1.70D-01 5.57D-01 5.39D-01 E= -4819.78292745489 Delta-E= -0.000007437538 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.78292745489 IErMin= 9 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 2.44D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 EnCoef did 3 forward-backward iterations Coeff-Com: -0.637D-04-0.622D-02-0.307D-02 0.299D-01 0.323D-02 0.133D-01 Coeff-Com: 0.202D-01 0.432D+00 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.597D-01 0.294D+00 0.647D+00 Coeff: -0.636D-04-0.621D-02-0.306D-02 0.299D-01 0.323D-02 0.133D-01 Coeff: 0.202D-01 0.431D+00 0.511D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=3.90D-04 DE=-7.44D-06 OVMax= 1.69D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.02D+00 8.07D-02 2.58D-01 2.54D-01 CP: 1.73D-01 5.39D-01 8.04D-01 5.46D-01 E= -4819.78294330310 Delta-E= -0.000015848218 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.78294330310 IErMin=10 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 1.56D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.692D-03-0.122D-01-0.592D-02 0.382D-01-0.375D-01 0.600D-02 Coeff-Com: -0.341D-01 0.230D+00 0.362D+00 0.453D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.691D-03-0.122D-01-0.592D-02 0.381D-01-0.374D-01 0.599D-02 Coeff: -0.341D-01 0.229D+00 0.362D+00 0.454D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.89D-04 DE=-1.58D-05 OVMax= 1.76D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 7.86D-07 CP: 1.00D+00 1.02D+00 8.39D-02 2.59D-01 2.34D-01 CP: 1.84D-01 5.23D-01 8.31D-01 7.33D-01 7.10D-01 E= -4819.78294931616 Delta-E= -0.000006013055 Rises=F Damp=F DIIS: error= 4.93D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.78294931616 IErMin=11 ErrMin= 4.93D-05 ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-07 BMatP= 4.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-03-0.877D-02-0.417D-02 0.248D-01-0.347D-01 0.298D-02 Coeff-Com: -0.311D-01 0.613D-01 0.136D+00 0.343D+00 0.510D+00 Coeff: 0.613D-03-0.877D-02-0.417D-02 0.248D-01-0.347D-01 0.298D-02 Coeff: -0.311D-01 0.613D-01 0.136D+00 0.343D+00 0.510D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.65D-04 DE=-6.01D-06 OVMax= 1.08D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 3.95D-07 CP: 1.00D+00 1.02D+00 8.62D-02 2.62D-01 2.23D-01 CP: 1.87D-01 5.31D-01 8.74D-01 7.59D-01 1.06D+00 CP: 8.01D-01 E= -4819.78295058549 Delta-E= -0.000001269327 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.78295058549 IErMin=12 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 8.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.168D-02-0.901D-03 0.332D-02-0.100D-01 0.127D-02 Coeff-Com: -0.381D-02-0.431D-01-0.507D-01 0.758D-01 0.444D+00 0.586D+00 Coeff: 0.163D-03-0.168D-02-0.901D-03 0.332D-02-0.100D-01 0.127D-02 Coeff: -0.381D-02-0.431D-01-0.507D-01 0.758D-01 0.444D+00 0.586D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=6.67D-07 MaxDP=1.52D-04 DE=-1.27D-06 OVMax= 5.70D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.02D+00 8.72D-02 2.64D-01 2.16D-01 CP: 1.90D-01 5.35D-01 9.01D-01 8.08D-01 1.18D+00 CP: 1.16D+00 7.92D-01 E= -4819.78295064976 Delta-E= -0.000000064272 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.78295064976 IErMin=12 ErrMin= 1.03D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-04 0.126D-02 0.528D-03-0.506D-02 0.515D-02 0.381D-03 Coeff-Com: 0.101D-01-0.325D-01-0.595D-01-0.244D-01 0.183D+00 0.384D+00 Coeff-Com: 0.536D+00 Coeff: -0.781D-04 0.126D-02 0.528D-03-0.506D-02 0.515D-02 0.381D-03 Coeff: 0.101D-01-0.325D-01-0.595D-01-0.244D-01 0.183D+00 0.384D+00 Coeff: 0.536D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=7.14D-05 DE=-6.43D-08 OVMax= 1.54D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.02D+00 8.71D-02 2.63D-01 2.16D-01 CP: 1.91D-01 5.41D-01 9.12D-01 8.31D-01 1.26D+00 CP: 1.27D+00 9.79D-01 7.08D-01 E= -4819.78295072189 Delta-E= -0.000000072130 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.78295072189 IErMin=12 ErrMin= 1.03D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.182D-02 0.830D-03-0.656D-02 0.995D-02-0.221D-03 Coeff-Com: 0.127D-01-0.106D-01-0.350D-01-0.436D-01 0.184D-01 0.131D+00 Coeff-Com: 0.482D+00 0.439D+00 Coeff: -0.144D-03 0.182D-02 0.830D-03-0.656D-02 0.995D-02-0.221D-03 Coeff: 0.127D-01-0.106D-01-0.350D-01-0.436D-01 0.184D-01 0.131D+00 Coeff: 0.482D+00 0.439D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=5.56D-05 DE=-7.21D-08 OVMax= 2.27D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.02D+00 8.67D-02 2.63D-01 2.19D-01 CP: 1.90D-01 5.44D-01 9.19D-01 8.38D-01 1.31D+00 CP: 1.33D+00 1.01D+00 1.08D+00 7.19D-01 E= -4819.78295081799 Delta-E= -0.000000096104 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.78295081799 IErMin=15 ErrMin= 5.06D-06 ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 7.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-04 0.665D-03 0.545D-03-0.373D-02 0.665D-02-0.883D-03 Coeff-Com: 0.563D-02 0.118D-01 0.606D-02-0.183D-01-0.117D+00-0.197D+00 Coeff-Com: 0.375D-01 0.451D+00 0.816D+00 Coeff: -0.728D-04 0.665D-03 0.545D-03-0.373D-02 0.665D-02-0.883D-03 Coeff: 0.563D-02 0.118D-01 0.606D-02-0.183D-01-0.117D+00-0.197D+00 Coeff: 0.375D-01 0.451D+00 0.816D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=9.04D-05 DE=-9.61D-08 OVMax= 1.29D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 7.95D-08 CP: 1.00D+00 1.02D+00 8.67D-02 2.63D-01 2.20D-01 CP: 1.90D-01 5.49D-01 9.35D-01 8.65D-01 1.40D+00 CP: 1.48D+00 1.09D+00 1.34D+00 1.29D+00 8.47D-01 E= -4819.78295084770 Delta-E= -0.000000029708 Rises=F Damp=F DIIS: error= 3.11D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.78295084770 IErMin=16 ErrMin= 3.11D-06 ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-09 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-05-0.177D-03 0.904D-04-0.604D-03 0.171D-02-0.492D-03 Coeff-Com: -0.479D-03 0.145D-01 0.196D-01 0.603D-02-0.105D+00-0.231D+00 Coeff-Com: -0.204D+00 0.170D+00 0.775D+00 0.554D+00 Coeff: -0.880D-05-0.177D-03 0.904D-04-0.604D-03 0.171D-02-0.492D-03 Coeff: -0.479D-03 0.145D-01 0.196D-01 0.603D-02-0.105D+00-0.231D+00 Coeff: -0.204D+00 0.170D+00 0.775D+00 0.554D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=5.25D-05 DE=-2.97D-08 OVMax= 1.03D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 3.94D-08 CP: 1.00D+00 1.02D+00 8.65D-02 2.63D-01 2.22D-01 CP: 1.90D-01 5.52D-01 9.45D-01 8.78D-01 1.46D+00 CP: 1.54D+00 1.17D+00 1.52D+00 1.48D+00 1.33D+00 CP: 6.47D-01 E= -4819.78295085819 Delta-E= -0.000000010492 Rises=F Damp=F DIIS: error= 8.16D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.78295085819 IErMin=17 ErrMin= 8.16D-07 ErrMax= 8.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-10 BMatP= 8.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D-05-0.280D-03-0.105D-04 0.102D-04 0.865D-04-0.493D-04 Coeff-Com: -0.118D-02 0.665D-02 0.107D-01 0.626D-02-0.486D-01-0.118D+00 Coeff-Com: -0.142D+00 0.415D-01 0.394D+00 0.365D+00 0.486D+00 Coeff: 0.992D-05-0.280D-03-0.105D-04 0.102D-04 0.865D-04-0.493D-04 Coeff: -0.118D-02 0.665D-02 0.107D-01 0.626D-02-0.486D-01-0.118D+00 Coeff: -0.142D+00 0.415D-01 0.394D+00 0.365D+00 0.486D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=1.03D-05 DE=-1.05D-08 OVMax= 3.21D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.02D+00 8.65D-02 2.63D-01 2.21D-01 CP: 1.90D-01 5.52D-01 9.47D-01 8.81D-01 1.47D+00 CP: 1.56D+00 1.17D+00 1.56D+00 1.53D+00 1.37D+00 CP: 7.81D-01 7.55D-01 E= -4819.78295085952 Delta-E= -0.000000001332 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.78295085952 IErMin=18 ErrMin= 3.06D-07 ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 8.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.842D-05-0.173D-03-0.135D-04 0.424D-04-0.155D-03 0.617D-04 Coeff-Com: -0.750D-03 0.239D-02 0.470D-02 0.333D-02-0.182D-01-0.483D-01 Coeff-Com: -0.704D-01 0.666D-02 0.164D+00 0.170D+00 0.318D+00 0.468D+00 Coeff: 0.842D-05-0.173D-03-0.135D-04 0.424D-04-0.155D-03 0.617D-04 Coeff: -0.750D-03 0.239D-02 0.470D-02 0.333D-02-0.182D-01-0.483D-01 Coeff: -0.704D-01 0.666D-02 0.164D+00 0.170D+00 0.318D+00 0.468D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=2.83D-06 DE=-1.33D-09 OVMax= 1.25D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 8.85D-09 CP: 1.00D+00 1.02D+00 8.65D-02 2.63D-01 2.21D-01 CP: 1.90D-01 5.52D-01 9.47D-01 8.81D-01 1.47D+00 CP: 1.56D+00 1.17D+00 1.56D+00 1.55D+00 1.40D+00 CP: 7.97D-01 8.86D-01 9.92D-01 E= -4819.78295085979 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.78295085979 IErMin=19 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-05-0.594D-04-0.375D-06 0.123D-04-0.158D-03 0.268D-04 Coeff-Com: -0.259D-03-0.364D-03 0.485D-03 0.697D-03 0.133D-02-0.759D-03 Coeff-Com: -0.110D-01-0.556D-02 0.881D-02 0.186D-01 0.884D-01 0.293D+00 Coeff-Com: 0.607D+00 Coeff: 0.463D-05-0.594D-04-0.375D-06 0.123D-04-0.158D-03 0.268D-04 Coeff: -0.259D-03-0.364D-03 0.485D-03 0.697D-03 0.133D-02-0.759D-03 Coeff: -0.110D-01-0.556D-02 0.881D-02 0.186D-01 0.884D-01 0.293D+00 Coeff: 0.607D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=2.70D-06 DE=-2.66D-10 OVMax= 7.00D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 5.08D-09 CP: 1.00D+00 1.02D+00 8.65D-02 2.63D-01 2.21D-01 CP: 1.90D-01 5.52D-01 9.47D-01 8.81D-01 1.47D+00 CP: 1.56D+00 1.17D+00 1.57D+00 1.56D+00 1.42D+00 CP: 8.24D-01 9.77D-01 1.29D+00 1.08D+00 E= -4819.78295085952 Delta-E= 0.000000000273 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.78295085979 IErMin=19 ErrMin= 2.31D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 3.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-05-0.159D-07 0.709D-05 0.482D-05-0.131D-03-0.348D-04 Coeff-Com: -0.330D-04-0.135D-02-0.123D-02-0.637D-03 0.759D-02 0.165D-01 Coeff-Com: 0.154D-01-0.542D-02-0.498D-01-0.427D-01-0.376D-01 0.703D-01 Coeff-Com: 0.493D+00 0.536D+00 Coeff: 0.224D-05-0.159D-07 0.709D-05 0.482D-05-0.131D-03-0.348D-04 Coeff: -0.330D-04-0.135D-02-0.123D-02-0.637D-03 0.759D-02 0.165D-01 Coeff: 0.154D-01-0.542D-02-0.498D-01-0.427D-01-0.376D-01 0.703D-01 Coeff: 0.493D+00 0.536D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=8.70D-09 MaxDP=2.69D-06 DE= 2.73D-10 OVMax= 4.98D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.78295086047 Delta-E= -0.000000000957 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78295086047 IErMin=20 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 3.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-05 0.169D-04 0.519D-04-0.141D-03-0.724D-04-0.575D-04 Coeff-Com: -0.110D-02-0.116D-02-0.682D-03 0.526D-02 0.133D-01 0.176D-01 Coeff-Com: 0.836D-03-0.434D-01-0.400D-01-0.766D-01-0.112D+00 0.213D-01 Coeff-Com: 0.448D+00 0.769D+00 Coeff: 0.113D-05 0.169D-04 0.519D-04-0.141D-03-0.724D-04-0.575D-04 Coeff: -0.110D-02-0.116D-02-0.682D-03 0.526D-02 0.133D-01 0.176D-01 Coeff: 0.836D-03-0.434D-01-0.400D-01-0.766D-01-0.112D+00 0.213D-01 Coeff: 0.448D+00 0.769D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=9.10D-09 MaxDP=3.69D-06 DE=-9.57D-10 OVMax= 6.15D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 9.10D-09 CP: 1.00D+00 E= -4819.78295085967 Delta-E= 0.000000000808 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.78295086047 IErMin=20 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 2.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04 0.134D-04 0.141D-05-0.320D-04 0.414D-05-0.169D-03 Coeff-Com: -0.427D-03-0.710D-03-0.115D-02 0.124D-02 0.669D-02 0.649D-02 Coeff-Com: -0.763D-02-0.740D-02-0.433D-01-0.130D+00-0.280D+00 0.316D-01 Coeff-Com: 0.662D+00 0.764D+00 Coeff: 0.238D-04 0.134D-04 0.141D-05-0.320D-04 0.414D-05-0.169D-03 Coeff: -0.427D-03-0.710D-03-0.115D-02 0.124D-02 0.669D-02 0.649D-02 Coeff: -0.763D-02-0.740D-02-0.433D-01-0.130D+00-0.280D+00 0.316D-01 Coeff: 0.662D+00 0.764D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=8.55D-09 MaxDP=3.53D-06 DE= 8.08D-10 OVMax= 5.96D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 4.56D-09 CP: 1.00D+00 1.80D+00 E= -4819.78295086028 Delta-E= -0.000000000618 Rises=F Damp=F DIIS: error= 6.66D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.78295086047 IErMin=20 ErrMin= 6.66D-08 ErrMax= 6.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04 0.293D-04 0.690D-06 0.366D-04 0.122D-03-0.124D-03 Coeff-Com: -0.290D-03-0.150D-02-0.663D-03 0.204D-02 0.387D-02-0.857D-03 Coeff-Com: -0.110D-02-0.204D-01-0.658D-01-0.167D+00-0.402D-01 0.266D+00 Coeff-Com: 0.440D+00 0.585D+00 Coeff: 0.111D-04 0.293D-04 0.690D-06 0.366D-04 0.122D-03-0.124D-03 Coeff: -0.290D-03-0.150D-02-0.663D-03 0.204D-02 0.387D-02-0.857D-03 Coeff: -0.110D-02-0.204D-01-0.658D-01-0.167D+00-0.402D-01 0.266D+00 Coeff: 0.440D+00 0.585D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=1.09D-06 DE=-6.18D-10 OVMax= 2.04D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 1.22D-09 CP: 1.00D+00 2.04D+00 1.32D+00 E= -4819.78295086049 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78295086049 IErMin=20 ErrMin= 2.44D-08 ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-13 BMatP= 1.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-06 0.105D-04 0.320D-04 0.903D-04-0.790D-04-0.106D-04 Coeff-Com: -0.465D-03 0.113D-03 0.120D-02 0.143D-02-0.168D-02-0.247D-02 Coeff-Com: -0.129D-01-0.301D-01-0.501D-01 0.558D-02 0.716D-01 0.701D-01 Coeff-Com: 0.323D+00 0.624D+00 Coeff: 0.900D-06 0.105D-04 0.320D-04 0.903D-04-0.790D-04-0.106D-04 Coeff: -0.465D-03 0.113D-03 0.120D-02 0.143D-02-0.168D-02-0.247D-02 Coeff: -0.129D-01-0.301D-01-0.501D-01 0.558D-02 0.716D-01 0.701D-01 Coeff: 0.323D+00 0.624D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.52D-09 MaxDP=4.24D-07 DE=-2.07D-10 OVMax= 9.54D-07 SCF Done: E(RB3LYP) = -4819.78295086 A.U. after 24 cycles NFock= 24 Conv=0.15D-08 -V/T= 2.0168 KE= 4.740370165744D+03 PE=-4.880177685738D+04 EE= 2.052614860824D+04 Leave Link 502 at Mon Mar 31 23:38:14 2025, MaxMem= 4026531840 cpu: 10378.0 elap: 577.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 31 23:38:14 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74874 LenP2D= 216071. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Mar 31 23:38:15 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 31 23:38:15 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Mon Mar 31 23:39:35 2025, MaxMem= 4026531840 cpu: 1428.2 elap: 79.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.72146410D+01 4.09878515D+00-7.27006448D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000563982 0.004295554 -0.003326940 2 1 -0.001746279 -0.003523450 0.000949298 3 6 0.000670296 0.000460217 0.002045298 4 1 -0.000147697 -0.000331751 0.001208032 5 6 -0.000655658 0.000530750 -0.000501412 6 1 0.000395396 0.000910758 0.000767308 7 1 -0.000254478 -0.000432772 0.000356564 8 6 -0.002898733 -0.003729490 0.001297403 9 7 0.003564015 0.004334223 -0.001169063 10 6 -0.007711127 -0.003213113 0.005077345 11 1 -0.000005796 -0.000079237 -0.000373104 12 7 0.007575697 -0.000111695 -0.008440883 13 6 0.003151970 0.005084463 0.001329550 14 1 -0.000661820 -0.000585717 0.000126036 15 6 -0.002110859 -0.003626993 -0.000726267 16 8 0.000270589 0.001538105 0.000540257 17 7 -0.002902608 0.002689651 -0.000061450 18 1 0.000715489 0.000367748 -0.000319848 19 6 0.001429425 -0.000437888 -0.002022907 20 1 0.000967878 0.000184643 0.000764690 21 6 -0.000316734 -0.001173806 -0.000193779 22 1 -0.000535181 0.000308479 0.000169297 23 1 0.001197154 0.001801706 -0.000171511 24 16 0.000014614 -0.001496819 0.002258789 25 6 -0.001402469 -0.000703588 0.003128842 26 8 -0.000888729 0.002123762 -0.002127553 27 7 -0.004017674 -0.001218930 0.001182354 28 1 0.000901529 -0.000659015 0.000124644 29 6 0.002982294 -0.001428358 0.000703194 30 1 -0.000349032 -0.000299587 0.000453740 31 6 -0.000295067 0.000634717 -0.000279254 32 1 0.000168883 0.000068690 -0.000188973 33 1 0.000562547 -0.000082875 0.000218616 34 16 -0.001709176 -0.000752629 -0.000795917 35 6 0.002949778 0.000498636 0.004928876 36 8 -0.002590071 -0.001497909 -0.003980534 37 7 -0.008183301 0.001349429 -0.005083733 38 1 0.004571179 0.000201837 0.001979267 39 6 0.001880547 0.000343680 0.004970212 40 1 0.000628765 0.000101640 0.000101453 41 6 -0.002018455 0.002107927 -0.002737423 42 1 0.000344690 0.000155280 0.000894250 43 1 -0.000344394 0.000018168 0.000082450 44 6 0.006740660 0.004298686 -0.000425361 45 7 -0.006085233 -0.004471096 0.000851235 46 6 0.005502809 0.008947725 0.002392445 47 1 0.000069282 -0.000150050 -0.000457123 48 7 -0.001623194 -0.009823321 -0.006724413 49 6 -0.006850639 -0.003620922 0.003474626 50 1 0.000410755 0.000298592 -0.000463328 51 6 0.003734854 0.001099281 -0.007669267 52 8 0.000582145 0.002776075 0.006010522 53 26 0.000947471 -0.003019385 0.001619914 54 6 -0.001868185 0.002062345 -0.006376015 55 6 0.005630173 -0.006819362 -0.005961972 56 6 0.003981040 -0.004468063 0.005482733 57 6 -0.002955183 0.003593949 0.003713384 58 7 -0.001817168 0.000218214 -0.007649670 59 6 0.001217244 -0.002534015 0.006263289 60 6 -0.003169870 0.001925992 -0.000680386 61 6 0.001244164 -0.000095648 -0.001251981 62 6 -0.001103075 0.002951885 0.011333162 63 6 0.000654924 -0.000534659 -0.000593925 64 6 0.002191506 0.001344065 -0.003933377 65 6 -0.003786004 -0.001608529 0.002497028 66 6 0.009484642 -0.004779476 0.005717132 67 8 -0.001681205 0.002245031 -0.003034904 68 8 -0.003830869 0.001143310 -0.000382338 69 7 0.005077181 -0.003242626 0.006041150 70 6 -0.007110881 0.008386581 -0.002218298 71 6 0.001525753 -0.002951074 -0.000676212 72 6 0.000041902 0.000152611 -0.001712009 73 6 -0.008101911 0.005203888 0.000791088 74 6 -0.000138164 0.000430270 0.000245253 75 6 0.005576581 0.000482772 -0.005909006 76 6 -0.001810221 0.000587081 0.000731983 77 7 -0.001194445 0.003960552 0.008723606 78 6 0.000086194 -0.000111844 -0.008666178 79 6 0.001982372 -0.002966644 0.003405167 80 6 0.000301154 -0.002703104 -0.001802329 81 6 -0.001515742 0.000522337 -0.007322934 82 6 0.000180005 0.000303252 -0.000662858 83 6 0.002605179 0.001915142 0.003572988 84 6 -0.001393291 -0.000364822 -0.001534871 85 7 -0.003219713 0.004964872 -0.001650367 86 6 0.005290331 -0.005248477 0.001890022 87 6 -0.001225283 0.001768187 0.000582712 88 6 0.000356605 -0.001660983 0.001820138 89 6 0.003914657 -0.005639072 -0.002108969 90 6 0.000140451 -0.000304382 -0.000105212 91 6 -0.000974751 -0.001183322 0.000229596 92 6 -0.002248554 0.003779569 -0.000779764 93 6 0.010587749 -0.002980343 0.006184966 94 8 -0.004742051 0.002482786 -0.000976172 95 8 -0.002808306 -0.000255579 -0.001965384 96 1 -0.000216102 0.000123805 -0.000190825 97 1 -0.000180574 0.000292217 -0.000139054 98 1 -0.000093434 0.000063829 -0.000101331 99 1 -0.000003520 -0.000092210 0.000326724 100 1 -0.000166585 0.000197301 0.000248635 101 1 -0.000215653 0.000319573 -0.000230851 102 1 0.000090661 -0.000072200 0.000048085 103 1 0.000262418 -0.000195794 0.000180152 104 1 0.000131622 -0.000227594 0.000255249 105 1 -0.000511350 0.000236081 0.000521691 106 1 -0.000257766 -0.000051891 0.000262185 107 1 0.000647307 0.000410132 -0.000179081 108 1 -0.000268718 0.000044745 0.000138194 109 1 -0.000809120 0.000348883 -0.000368587 110 1 0.000213929 -0.000120169 0.000313233 111 1 0.000256499 0.000250207 0.000192017 112 1 0.000076235 0.000474360 -0.000228786 113 1 0.000073780 -0.000007481 -0.000327703 114 1 -0.000043862 -0.000187192 -0.000202424 115 1 -0.000002236 0.000311804 0.000348405 116 1 0.000944717 0.000162105 -0.000454946 117 1 -0.000688096 0.000635711 -0.001244997 118 1 0.001063430 0.000643179 -0.000126910 119 1 0.000052188 -0.001373595 0.001284653 120 1 0.000043730 -0.000863113 -0.000551674 121 1 -0.001311878 0.001422548 -0.000380725 122 1 0.000256422 -0.000423255 -0.000256848 123 1 0.000013250 0.000548922 0.000161969 124 1 0.000150002 0.000321044 0.000081944 125 1 -0.000287778 -0.000215655 -0.000201383 126 1 -0.000433081 0.000333303 0.000290740 127 1 0.000298489 0.000730851 0.000070948 128 6 0.001369258 -0.000524418 0.000742017 129 8 -0.000558608 0.001740355 -0.000482154 130 6 0.000144015 -0.000643561 -0.000352225 131 1 0.000114338 0.000138172 0.000002152 132 1 -0.000463367 -0.000185763 0.000456166 133 1 0.000009385 -0.000218153 0.000208887 134 7 0.001908185 0.002110256 -0.001714140 135 1 -0.000305793 -0.000796804 0.000217772 136 1 -0.000297339 -0.000339560 0.000299191 137 6 0.001884053 -0.003152921 -0.000143121 138 8 -0.002094158 0.001786794 -0.001102541 139 6 -0.000759814 0.000544637 0.000759981 140 1 0.000020815 -0.000025699 -0.000037647 141 1 0.000044498 0.000045731 0.000130038 142 1 0.000167748 0.000052390 0.000053036 143 7 -0.002772503 0.000290703 0.000959994 144 1 -0.003215989 -0.005378055 -0.002685206 145 1 0.000701889 -0.000191899 -0.000196417 146 6 0.003477718 0.000899923 -0.001288819 147 8 -0.001189765 -0.000557658 -0.000512628 148 6 0.000029087 0.000358095 0.000689415 149 1 0.000655596 0.000051246 0.000210058 150 1 0.000225793 -0.000258367 0.000823274 151 1 0.000077330 0.000203308 -0.000193491 152 7 -0.001849181 -0.002551291 0.000936483 153 1 0.000834864 0.001015519 -0.000774094 154 1 0.000191796 0.000513880 0.000418589 ------------------------------------------------------------------- Cartesian Forces: Max 0.011333162 RMS 0.002654176 Leave Link 716 at Mon Mar 31 23:39:35 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022368386 RMS 0.002261749 Search for a local minimum. Step number 4 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22617D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 DE= -7.52D-03 DEPred=-1.03D-02 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.2613D-01 3.3005D-01 Trust test= 7.29D-01 RLast= 1.10D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00237 0.00243 0.00248 0.00251 0.00253 Eigenvalues --- 0.00266 0.00275 0.00279 0.00319 0.00403 Eigenvalues --- 0.00431 0.00433 0.00443 0.00497 0.00531 Eigenvalues --- 0.00533 0.00683 0.00747 0.00759 0.00767 Eigenvalues --- 0.00774 0.00779 0.00787 0.00798 0.00879 Eigenvalues --- 0.00903 0.00914 0.00953 0.00967 0.01031 Eigenvalues --- 0.01056 0.01085 0.01088 0.01140 0.01159 Eigenvalues --- 0.01175 0.01237 0.01282 0.01336 0.01340 Eigenvalues --- 0.01356 0.01389 0.01400 0.01411 0.01443 Eigenvalues --- 0.01470 0.01510 0.01512 0.01570 0.01572 Eigenvalues --- 0.01589 0.01603 0.01657 0.01672 0.01725 Eigenvalues --- 0.01761 0.01805 0.01862 0.01898 0.01921 Eigenvalues --- 0.01926 0.01943 0.01955 0.01983 0.01995 Eigenvalues --- 0.02000 0.02012 0.02016 0.02029 0.02053 Eigenvalues --- 0.02060 0.02072 0.02082 0.02092 0.02102 Eigenvalues --- 0.02166 0.02172 0.02190 0.02209 0.02219 Eigenvalues --- 0.02223 0.02233 0.02240 0.02244 0.02253 Eigenvalues --- 0.02375 0.02388 0.02411 0.02456 0.02530 Eigenvalues --- 0.02570 0.02623 0.02888 0.03126 0.03200 Eigenvalues --- 0.03570 0.03648 0.03687 0.03819 0.03969 Eigenvalues --- 0.03994 0.04078 0.04137 0.04192 0.04314 Eigenvalues --- 0.04417 0.04500 0.04558 0.04667 0.04884 Eigenvalues --- 0.05036 0.05085 0.05104 0.05220 0.05236 Eigenvalues --- 0.05268 0.05346 0.05373 0.05378 0.05432 Eigenvalues --- 0.05494 0.05540 0.05546 0.05578 0.05640 Eigenvalues --- 0.05675 0.05745 0.05841 0.06014 0.06217 Eigenvalues --- 0.06258 0.06297 0.06349 0.06826 0.06881 Eigenvalues --- 0.07030 0.07080 0.07094 0.07108 0.07119 Eigenvalues --- 0.07128 0.07176 0.07203 0.07216 0.07272 Eigenvalues --- 0.07427 0.07498 0.07511 0.07554 0.08142 Eigenvalues --- 0.08983 0.09089 0.09241 0.09342 0.09431 Eigenvalues --- 0.09564 0.09843 0.09885 0.10016 0.10353 Eigenvalues --- 0.11072 0.11334 0.11529 0.12215 0.12547 Eigenvalues --- 0.12757 0.12793 0.12833 0.13150 0.13186 Eigenvalues --- 0.13370 0.13790 0.14211 0.14311 0.14766 Eigenvalues --- 0.15242 0.15493 0.15723 0.15979 0.15990 Eigenvalues --- 0.15991 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16016 0.16063 0.16263 Eigenvalues --- 0.16499 0.16886 0.17045 0.17102 0.17333 Eigenvalues --- 0.17862 0.17910 0.18340 0.18938 0.19054 Eigenvalues --- 0.19158 0.19297 0.19433 0.19448 0.19916 Eigenvalues --- 0.20103 0.20582 0.20903 0.21237 0.21425 Eigenvalues --- 0.21960 0.21976 0.22005 0.22065 0.22239 Eigenvalues --- 0.22438 0.22507 0.22527 0.22742 0.22833 Eigenvalues --- 0.22906 0.23326 0.23338 0.23439 0.23746 Eigenvalues --- 0.23768 0.23779 0.23814 0.23912 0.23945 Eigenvalues --- 0.24012 0.24207 0.24536 0.24676 0.24913 Eigenvalues --- 0.24935 0.24951 0.24954 0.24963 0.24963 Eigenvalues --- 0.24966 0.24975 0.24975 0.24982 0.24982 Eigenvalues --- 0.24988 0.24989 0.24992 0.24993 0.24996 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26310 Eigenvalues --- 0.26801 0.27299 0.27643 0.27804 0.28106 Eigenvalues --- 0.28338 0.28482 0.28521 0.28597 0.28617 Eigenvalues --- 0.28657 0.28709 0.29078 0.29692 0.30334 Eigenvalues --- 0.30575 0.30591 0.31342 0.31548 0.32314 Eigenvalues --- 0.32388 0.32442 0.32490 0.32540 0.33047 Eigenvalues --- 0.33181 0.33432 0.33525 0.33723 0.33840 Eigenvalues --- 0.33880 0.33904 0.33914 0.33939 0.33956 Eigenvalues --- 0.33962 0.33973 0.33982 0.33997 0.34051 Eigenvalues --- 0.34059 0.34096 0.34127 0.34146 0.34155 Eigenvalues --- 0.34182 0.34187 0.34194 0.34197 0.34207 Eigenvalues --- 0.34229 0.34242 0.34260 0.34264 0.34273 Eigenvalues --- 0.34291 0.34297 0.34323 0.34373 0.34378 Eigenvalues --- 0.34394 0.34410 0.34414 0.34419 0.34422 Eigenvalues --- 0.34427 0.34461 0.34482 0.34487 0.34488 Eigenvalues --- 0.34508 0.34517 0.34524 0.34532 0.34543 Eigenvalues --- 0.34555 0.34596 0.34615 0.34633 0.34766 Eigenvalues --- 0.34861 0.35515 0.35579 0.35647 0.35715 Eigenvalues --- 0.35762 0.36060 0.36123 0.36161 0.36241 Eigenvalues --- 0.36261 0.36315 0.36636 0.36819 0.37457 Eigenvalues --- 0.37583 0.38483 0.38933 0.39167 0.39695 Eigenvalues --- 0.39782 0.40966 0.41726 0.42340 0.42680 Eigenvalues --- 0.42955 0.43406 0.44625 0.44748 0.44833 Eigenvalues --- 0.45084 0.45138 0.45298 0.45456 0.45560 Eigenvalues --- 0.45635 0.45956 0.45983 0.46026 0.46189 Eigenvalues --- 0.46298 0.47123 0.47710 0.47907 0.48226 Eigenvalues --- 0.48599 0.48907 0.48912 0.49047 0.49321 Eigenvalues --- 0.50416 0.50487 0.50784 0.51170 0.51423 Eigenvalues --- 0.52006 0.52228 0.52758 0.53287 0.53493 Eigenvalues --- 0.55398 0.60510 0.62071 0.76753 0.79702 Eigenvalues --- 0.81123 0.82723 0.84769 0.90023 0.91178 Eigenvalues --- 0.91948 0.92699 0.93090 0.93619 0.93942 Eigenvalues --- 2.74252 RFO step: Lambda=-3.82943617D-02 EMin= 2.20506406D-03 Quartic linear search produced a step of 0.90484. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.11320396 RMS(Int)= 0.00270032 Iteration 2 RMS(Cart)= 0.01076223 RMS(Int)= 0.00003206 Iteration 3 RMS(Cart)= 0.00008569 RMS(Int)= 0.00002618 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002618 ITry= 1 IFail=0 DXMaxC= 9.65D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91933 0.00105 0.00034 0.00161 0.00195 1.92127 R2 2.75992 0.00121 -0.00024 0.00123 0.00099 2.76091 R3 2.60796 -0.00087 -0.00044 -0.00151 -0.00195 2.60601 R4 2.06859 0.00027 -0.00002 0.00034 0.00032 2.06891 R5 2.93729 0.00023 0.00009 0.00055 0.00064 2.93793 R6 2.91070 -0.00143 -0.00071 -0.00345 -0.00416 2.90654 R7 2.07644 0.00032 0.00047 0.00113 0.00160 2.07804 R8 2.06548 0.00022 0.00009 0.00045 0.00054 2.06602 R9 2.82211 0.00075 0.00138 0.00318 0.00456 2.82667 R10 2.62047 0.00032 -0.00042 -0.00016 -0.00058 2.61988 R11 2.62002 -0.00331 -0.00246 -0.00701 -0.00947 2.61054 R12 2.49298 0.00388 0.00227 0.00633 0.00860 2.50158 R13 2.03934 0.00027 0.00013 0.00053 0.00065 2.03999 R14 2.62031 -0.00688 -0.00456 -0.01404 -0.01861 2.60170 R15 2.57767 0.00390 0.00273 0.00753 0.01026 2.58793 R16 3.69917 0.00346 0.00613 0.01900 0.02513 3.72430 R17 2.03842 0.00032 0.00035 0.00094 0.00129 2.03971 R18 2.31546 0.00114 0.00055 0.00136 0.00192 2.31738 R19 2.57212 0.00191 0.00124 0.00356 0.00480 2.57692 R20 1.91664 -0.00012 0.00004 -0.00002 0.00002 1.91666 R21 2.75483 0.00211 0.00122 0.00364 0.00486 2.75970 R22 2.60572 -0.00016 -0.00066 -0.00323 -0.00389 2.60183 R23 2.06530 0.00025 -0.00030 0.00057 0.00027 2.06556 R24 2.90739 0.00531 0.00265 0.00267 0.00533 2.91272 R25 2.90292 0.00621 0.00259 0.00602 0.00861 2.91153 R26 2.07098 0.00013 0.00015 0.00043 0.00058 2.07156 R27 2.06683 -0.00005 0.00004 0.00012 0.00017 2.06700 R28 3.45293 0.00719 0.00385 0.00475 0.00861 3.46154 R29 3.53729 0.00544 0.00474 0.00229 0.00703 3.54432 R30 2.32141 0.00166 -0.00145 -0.00046 -0.00191 2.31950 R31 2.54751 0.00645 0.00259 0.00385 0.00644 2.55395 R32 1.91369 -0.00002 0.00024 0.00019 0.00044 1.91413 R33 2.75052 0.00018 0.00045 -0.00019 0.00026 2.75078 R34 2.58928 -0.00308 -0.00144 -0.00456 -0.00600 2.58327 R35 2.07034 -0.00010 0.00007 0.00003 0.00010 2.07044 R36 2.90587 -0.00132 -0.00071 0.00022 -0.00047 2.90540 R37 2.92434 -0.00432 -0.00099 -0.00347 -0.00446 2.91988 R38 2.06644 -0.00002 0.00005 0.00003 0.00008 2.06652 R39 2.06650 -0.00007 -0.00010 -0.00028 -0.00037 2.06612 R40 3.48529 -0.00187 -0.00113 -0.00105 -0.00218 3.48310 R41 3.54710 -0.00048 0.00039 0.00434 0.00474 3.55184 R42 2.32726 0.00458 0.00107 0.00411 0.00518 2.33244 R43 2.57091 -0.00370 -0.00120 -0.00451 -0.00571 2.56520 R44 1.92334 0.00233 0.00006 0.00308 0.00314 1.92647 R45 2.77071 -0.00318 -0.00027 -0.00130 -0.00157 2.76914 R46 2.06392 -0.00008 -0.00014 -0.00023 -0.00037 2.06355 R47 2.92468 -0.00469 -0.00152 -0.00276 -0.00428 2.92039 R48 2.93507 -0.00409 -0.00086 -0.00164 -0.00250 2.93257 R49 2.06348 0.00079 0.00036 0.00069 0.00105 2.06453 R50 2.07295 0.00002 0.00019 0.00052 0.00071 2.07366 R51 2.83041 -0.00177 0.00110 0.00514 0.00623 2.83664 R52 2.61694 0.00097 -0.00006 -0.00057 -0.00064 2.61630 R53 2.64316 -0.01017 -0.00576 -0.01206 -0.01783 2.62533 R54 2.47736 0.00813 0.00376 0.00919 0.01293 2.49030 R55 2.04001 0.00037 0.00005 0.00065 0.00070 2.04071 R56 2.64763 -0.00551 -0.00422 -0.01376 -0.01798 2.62965 R57 2.56438 -0.00081 0.00070 0.00754 0.00824 2.57262 R58 3.66675 0.00149 0.00312 0.02056 0.02366 3.69041 R59 2.03683 -0.00010 -0.00011 0.00182 0.00171 2.03854 R60 2.32419 0.00595 0.00056 0.00328 0.00384 2.32803 R61 2.57206 0.00041 0.00134 0.00245 0.00379 2.57585 R62 3.73481 -0.00125 -0.00060 -0.00223 -0.00282 3.73199 R63 3.80860 0.00049 0.00217 0.00349 0.00567 3.81427 R64 3.88096 0.00169 0.00323 0.00814 0.01136 3.89232 R65 3.87954 -0.00111 0.00069 -0.00174 -0.00105 3.87849 R66 2.61003 0.00279 0.00293 0.00660 0.00952 2.61955 R67 2.65673 -0.00404 -0.00243 -0.00874 -0.01117 2.64556 R68 2.06188 0.00011 0.00050 0.00093 0.00142 2.06330 R69 2.63405 -0.00444 -0.00443 -0.01253 -0.01696 2.61709 R70 2.61698 0.00687 0.00422 0.01194 0.01616 2.63314 R71 2.04943 -0.00001 0.00018 0.00028 0.00046 2.04989 R72 2.64746 -0.00826 -0.00513 -0.01319 -0.01832 2.62914 R73 2.62555 -0.00025 0.00200 0.00629 0.00828 2.63384 R74 2.04810 0.00045 0.00057 0.00151 0.00208 2.05018 R75 2.65622 -0.00174 -0.00247 -0.00626 -0.00872 2.64750 R76 2.60451 0.00493 0.00265 0.00746 0.01011 2.61462 R77 2.04831 -0.00004 0.00030 0.00049 0.00079 2.04910 R78 2.62233 -0.00125 0.00046 -0.00032 0.00013 2.62246 R79 2.57963 0.00499 0.00178 0.00770 0.00949 2.58912 R80 2.76847 -0.00295 -0.00154 -0.00686 -0.00840 2.76007 R81 2.58619 0.00083 -0.00075 -0.00088 -0.00164 2.58455 R82 2.82347 0.00174 0.00207 0.00550 0.00758 2.83104 R83 2.74144 0.00135 0.00072 0.00283 0.00356 2.74500 R84 2.83333 0.00023 -0.00017 0.00007 -0.00010 2.83323 R85 2.07508 0.00025 0.00034 0.00087 0.00121 2.07629 R86 2.07749 0.00034 0.00049 0.00120 0.00169 2.07917 R87 2.06833 0.00028 0.00043 0.00102 0.00145 2.06978 R88 2.95114 -0.00143 -0.00170 -0.00520 -0.00691 2.94424 R89 2.06403 0.00023 0.00015 0.00054 0.00070 2.06472 R90 2.07011 0.00024 -0.00011 0.00011 -0.00001 2.07011 R91 2.90269 0.00470 0.00437 0.01410 0.01847 2.92116 R92 2.06577 0.00049 0.00017 0.00089 0.00106 2.06684 R93 2.07494 0.00023 0.00024 0.00070 0.00094 2.07588 R94 2.38182 0.00013 0.00173 0.00245 0.00417 2.38600 R95 2.38846 -0.00049 0.00142 0.00158 0.00300 2.39146 R96 2.60128 -0.00549 -0.00323 -0.00977 -0.01301 2.58828 R97 2.58638 0.00072 0.00202 0.00333 0.00535 2.59174 R98 2.73729 0.00023 -0.00175 -0.00306 -0.00480 2.73249 R99 2.59793 0.00317 0.00212 0.00496 0.00709 2.60502 R100 2.83751 0.00078 0.00086 0.00231 0.00317 2.84068 R101 2.76664 -0.00815 -0.00416 -0.01432 -0.01848 2.74815 R102 2.84993 -0.00266 -0.00093 -0.00877 -0.00970 2.84024 R103 2.07082 0.00008 0.00015 0.00035 0.00050 2.07131 R104 2.07708 0.00021 0.00034 0.00081 0.00115 2.07823 R105 2.06483 0.00005 0.00034 0.00061 0.00095 2.06578 R106 2.90686 -0.00048 -0.00035 -0.00106 -0.00141 2.90545 R107 2.06469 0.00028 0.00003 0.00041 0.00044 2.06513 R108 2.06652 -0.00014 0.00001 -0.00007 -0.00006 2.06646 R109 2.06893 -0.00000 -0.00009 -0.00015 -0.00024 2.06869 R110 2.07172 0.00041 0.00065 0.00147 0.00212 2.07384 R111 2.59819 -0.00579 -0.00234 -0.00901 -0.01137 2.58682 R112 2.55561 0.00501 0.00202 0.00684 0.00886 2.56447 R113 2.74793 -0.00569 -0.00388 -0.01003 -0.01392 2.73401 R114 2.59868 -0.00082 0.00088 0.00293 0.00382 2.60250 R115 2.83657 0.00046 0.00078 0.00181 0.00259 2.83915 R116 2.76066 0.00076 -0.00172 -0.00442 -0.00612 2.75454 R117 2.84192 -0.00151 -0.00116 -0.00250 -0.00366 2.83827 R118 2.07461 0.00027 0.00014 0.00066 0.00080 2.07540 R119 2.07617 0.00016 0.00026 0.00059 0.00085 2.07702 R120 2.06294 0.00043 0.00050 0.00122 0.00172 2.06466 R121 2.90445 0.00020 -0.00025 -0.00011 -0.00036 2.90409 R122 2.06355 -0.00052 -0.00027 -0.00090 -0.00117 2.06238 R123 2.06708 0.00012 0.00015 0.00038 0.00053 2.06761 R124 2.06874 0.00026 -0.00000 0.00036 0.00035 2.06910 R125 2.07269 0.00032 0.00061 0.00130 0.00191 2.07460 R126 2.61123 -0.00296 -0.00258 -0.00803 -0.01061 2.60062 R127 2.55661 0.00179 0.00272 0.00575 0.00848 2.56509 R128 2.75187 0.00091 -0.00149 -0.00142 -0.00291 2.74896 R129 2.58400 0.00205 0.00082 0.00292 0.00375 2.58774 R130 2.83364 0.00065 0.00047 0.00165 0.00211 2.83575 R131 2.77713 -0.00643 -0.00131 -0.00982 -0.01113 2.76601 R132 2.84476 -0.00336 0.00068 -0.00327 -0.00260 2.84217 R133 2.07521 0.00021 0.00032 0.00077 0.00109 2.07630 R134 2.07652 0.00027 0.00042 0.00100 0.00143 2.07794 R135 2.06679 0.00001 0.00035 0.00054 0.00089 2.06769 R136 2.94517 -0.00326 -0.00093 -0.00660 -0.00754 2.93764 R137 2.07208 0.00030 0.00082 0.00163 0.00245 2.07453 R138 2.06970 0.00038 0.00023 0.00089 0.00112 2.07081 R139 2.92031 0.00353 0.00325 0.01103 0.01428 2.93459 R140 2.07301 0.00030 0.00015 0.00062 0.00077 2.07377 R141 2.07259 0.00042 0.00047 0.00127 0.00173 2.07433 R142 2.39654 -0.00368 -0.00017 -0.00271 -0.00288 2.39366 R143 2.36812 0.00140 0.00111 0.00232 0.00343 2.37156 R144 2.31582 0.00116 0.00011 0.00078 0.00089 2.31671 R145 2.87310 0.00022 0.00005 0.00041 0.00046 2.87356 R146 2.07387 0.00012 0.00031 0.00063 0.00095 2.07481 R147 2.06801 -0.00007 -0.00008 -0.00022 -0.00030 2.06772 R148 2.06282 0.00001 -0.00004 -0.00006 -0.00010 2.06272 R149 1.90650 0.00017 0.00008 0.00029 0.00037 1.90687 R150 1.90792 -0.00039 -0.00017 -0.00066 -0.00083 1.90710 R151 2.31047 0.00183 0.00008 -0.00005 0.00004 2.31051 R152 2.87163 0.00121 0.00083 0.00327 0.00410 2.87573 R153 2.07132 -0.00001 0.00008 0.00013 0.00021 2.07153 R154 2.06846 0.00012 0.00012 0.00036 0.00048 2.06893 R155 2.06548 0.00006 0.00007 0.00018 0.00025 2.06573 R156 1.91616 0.00655 0.00003 0.00535 0.00537 1.92154 R157 1.90665 -0.00043 -0.00029 -0.00090 -0.00120 1.90546 R158 2.31984 0.00129 0.00054 0.00153 0.00207 2.32191 R159 2.87033 0.00113 0.00079 0.00213 0.00291 2.87324 R160 2.06652 -0.00002 0.00007 -0.00033 -0.00026 2.06627 R161 2.06470 0.00019 0.00028 -0.00003 0.00025 2.06495 R162 2.07110 0.00011 0.00015 0.00056 0.00072 2.07182 R163 1.92291 0.00115 0.00017 0.00147 0.00164 1.92455 R164 1.91399 -0.00002 -0.00010 -0.00019 -0.00028 1.91371 A1 1.99308 -0.00115 -0.00241 -0.00935 -0.01182 1.98126 A2 2.01327 0.00026 0.00068 -0.00070 -0.00014 2.01313 A3 2.09944 -0.00013 0.00011 -0.00157 -0.00154 2.09790 A4 1.85437 -0.00008 0.00009 -0.00158 -0.00146 1.85290 A5 1.92215 -0.00135 -0.00333 -0.00904 -0.01235 1.90980 A6 1.99848 0.00002 -0.00068 -0.00186 -0.00251 1.99597 A7 1.91511 0.00063 0.00109 0.00487 0.00591 1.92102 A8 1.85119 -0.00008 -0.00003 0.00132 0.00123 1.85242 A9 1.91908 0.00092 0.00298 0.00678 0.00972 1.92881 A10 1.88874 -0.00051 -0.00169 -0.00646 -0.00817 1.88058 A11 1.87382 0.00048 0.00072 0.00502 0.00566 1.87948 A12 1.95849 0.00020 0.00098 0.00241 0.00331 1.96180 A13 1.87455 -0.00022 -0.00021 -0.00181 -0.00198 1.87257 A14 1.89591 -0.00096 -0.00165 -0.00831 -0.00997 1.88595 A15 1.96903 0.00094 0.00170 0.00849 0.01013 1.97916 A16 2.10030 -0.00351 -0.00287 -0.01107 -0.01394 2.08636 A17 2.27798 0.00294 0.00343 0.01065 0.01407 2.29205 A18 1.90323 0.00056 -0.00055 0.00042 -0.00013 1.90310 A19 1.82028 -0.00085 0.00029 -0.00085 -0.00057 1.81971 A20 2.16591 -0.00011 0.00038 0.00018 0.00056 2.16647 A21 1.99440 -0.00001 -0.00016 -0.00019 -0.00035 1.99405 A22 2.12219 0.00012 -0.00022 0.00006 -0.00017 2.12203 A23 1.81222 0.00113 0.00005 0.00194 0.00199 1.81421 A24 2.22258 0.00004 0.00023 0.00065 0.00088 2.22347 A25 2.23868 -0.00116 -0.00025 -0.00247 -0.00272 2.23595 A26 1.89460 -0.00083 0.00037 -0.00132 -0.00094 1.89366 A27 2.25469 0.00126 0.00055 0.00417 0.00472 2.25941 A28 2.13386 -0.00043 -0.00092 -0.00284 -0.00377 2.13009 A29 2.11796 0.00177 0.00347 0.00858 0.01204 2.13000 A30 2.01461 -0.00082 -0.00120 -0.00335 -0.00456 2.01005 A31 2.15061 -0.00094 -0.00226 -0.00523 -0.00749 2.14312 A32 2.01477 -0.00233 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Value Threshold Converged? Maximum Force 0.022368 0.002500 NO RMS Force 0.002262 0.001667 NO Maximum Displacement 0.965341 0.010000 NO RMS Displacement 0.120156 0.006667 NO Predicted change in Energy=-7.275902D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 31 23:39:35 2025, MaxMem= 4026531840 cpu: 6.8 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.668668 6.378300 18.265681 2 1 0 22.370361 5.643493 18.228901 3 6 0 21.481659 6.939495 19.601587 4 1 0 20.401452 7.059838 19.733137 5 6 0 22.041028 5.949055 20.661386 6 1 0 23.136040 5.934441 20.561543 7 1 0 21.810257 6.355097 21.649902 8 6 0 21.538437 4.554699 20.459845 9 7 0 22.138903 3.742243 19.510418 10 6 0 21.425945 2.627184 19.537494 11 1 0 21.638690 1.757461 18.934439 12 7 0 20.392952 2.638444 20.447587 13 6 0 20.473281 3.878693 21.022727 14 1 0 19.785320 4.199847 21.789930 15 6 0 22.094047 8.337220 19.793982 16 8 0 22.087311 8.906562 20.880087 17 7 0 13.154376 3.350437 26.135753 18 1 0 13.548883 3.143948 27.047036 19 6 0 13.996297 2.974495 25.003273 20 1 0 14.457945 3.863908 24.566716 21 6 0 15.066240 1.974223 25.483294 22 1 0 14.568516 1.118390 25.953957 23 1 0 15.639008 1.590079 24.634303 24 16 0 16.225400 2.629719 26.741086 25 6 0 13.211045 2.327167 23.846490 26 8 0 13.576519 2.496465 22.687030 27 7 0 11.978883 3.417778 20.101815 28 1 0 12.578913 4.221194 20.244936 29 6 0 12.227608 2.609833 18.916794 30 1 0 11.424648 2.749789 18.184622 31 6 0 13.590306 2.967877 18.301428 32 1 0 14.390354 2.684402 18.990944 33 1 0 13.713166 2.400237 17.375095 34 16 0 13.754344 4.773923 17.971883 35 6 0 12.233071 1.095170 19.222083 36 8 0 11.737765 0.305376 18.413177 37 7 0 12.876854 0.718809 20.356349 38 1 0 13.107786 1.421492 21.057903 39 6 0 12.850977 -0.679694 20.793182 40 1 0 12.913342 -1.291272 19.890679 41 6 0 14.030404 -1.019995 21.732023 42 1 0 13.893823 -0.469277 22.665630 43 1 0 13.945041 -2.087610 21.970883 44 6 0 15.392736 -0.745288 21.164710 45 7 0 16.027178 -1.631177 20.310608 46 6 0 17.198667 -1.076408 20.072989 47 1 0 17.970349 -1.518085 19.460118 48 7 0 17.404866 0.129668 20.735764 49 6 0 16.238078 0.330028 21.407923 50 1 0 16.065751 1.201975 22.019245 51 6 0 11.469371 -0.898443 21.465151 52 8 0 11.253247 -0.770342 22.671202 53 26 0 18.978764 1.283897 20.669816 54 6 0 20.778915 -0.964304 18.781709 55 6 0 20.262760 -0.016884 23.499649 56 6 0 17.207199 3.599288 22.509536 57 6 0 17.621114 2.557552 17.802329 58 7 0 20.271315 -0.157733 21.058648 59 6 0 20.927933 -0.986343 20.159706 60 6 0 21.784442 -1.934883 20.866753 61 6 0 21.634897 -1.658870 22.197923 62 6 0 20.686244 -0.563559 22.299744 63 6 0 22.337831 -2.312514 23.349653 64 6 0 22.686126 -2.965385 20.258967 65 6 0 24.066353 -2.407079 19.799944 66 6 0 25.260289 -3.127151 20.467437 67 8 0 26.390004 -2.956996 19.929861 68 8 0 25.065030 -3.795015 21.524478 69 7 0 18.765275 1.716555 22.629731 70 6 0 19.370365 1.041687 23.656561 71 6 0 18.965213 1.586656 24.933155 72 6 0 18.102712 2.626491 24.659045 73 6 0 17.996906 2.693120 23.210169 74 6 0 19.445722 1.067011 26.259339 75 6 0 17.406311 3.554179 25.614764 76 6 0 18.349689 4.381886 26.502930 77 7 0 17.664214 2.808583 20.234191 78 6 0 17.048399 3.645240 21.125609 79 6 0 16.190981 4.583826 20.434917 80 6 0 16.305174 4.292577 19.093737 81 6 0 17.232511 3.171878 18.999986 82 6 0 15.338734 5.606287 21.131697 83 6 0 15.626466 4.931195 17.915872 84 6 0 15.962738 6.419287 17.730969 85 7 0 19.153804 0.848913 18.671683 86 6 0 18.496947 1.497219 17.650830 87 6 0 18.887965 0.931634 16.368906 88 6 0 19.800467 -0.056439 16.626265 89 6 0 19.942540 -0.085740 18.082768 90 6 0 18.356277 1.396801 15.044981 91 6 0 20.516283 -0.937477 15.639642 92 6 0 20.008355 -2.403626 15.544842 93 6 0 20.950950 -3.482286 16.144480 94 8 0 21.935252 -3.089646 16.838335 95 8 0 20.617850 -4.665981 15.893736 96 1 0 17.266764 1.271461 14.978213 97 1 0 18.568011 2.461128 14.867506 98 1 0 18.800367 0.830642 14.220684 99 1 0 14.711457 5.137094 21.901468 100 1 0 15.948714 6.371294 21.632429 101 1 0 14.672337 6.117064 20.432600 102 1 0 19.504264 -0.027515 26.257766 103 1 0 20.451095 1.439772 26.503735 104 1 0 18.772233 1.355129 27.070761 105 1 0 22.793510 -1.563806 24.012218 106 1 0 21.653029 -2.914826 23.965137 107 1 0 23.143771 -2.960385 22.988598 108 1 0 19.031424 -2.508036 16.033694 109 1 0 19.843932 -2.674244 14.493821 110 1 0 15.653369 7.014269 18.595502 111 1 0 17.045399 6.526861 17.608010 112 1 0 15.463666 6.823492 16.840585 113 1 0 18.962687 3.744261 27.145936 114 1 0 19.022034 4.962395 25.863138 115 1 0 17.787653 5.076970 27.139581 116 1 0 24.156419 -2.461991 18.711319 117 1 0 24.162575 -1.348790 20.078303 118 1 0 20.433971 -0.468962 14.650261 119 1 0 21.582770 -0.985737 15.886854 120 1 0 22.905343 -3.725711 21.012380 121 1 0 22.204793 -3.462242 19.409574 122 1 0 17.200003 2.956055 16.886005 123 1 0 16.648759 4.330289 23.084693 124 1 0 20.677893 -0.458010 24.399520 125 1 0 21.337635 -1.692040 18.189784 126 1 0 15.926758 4.411926 17.004137 127 1 0 16.786250 4.255043 25.050349 128 6 0 20.586500 6.203532 17.428946 129 8 0 19.527271 6.801739 17.581047 130 6 0 20.836894 5.267308 16.257159 131 1 0 21.309568 5.816767 15.432444 132 1 0 21.483599 4.429310 16.534251 133 1 0 19.876770 4.882852 15.908132 134 7 0 22.647019 8.887067 18.675312 135 1 0 22.556476 8.413454 17.788902 136 1 0 22.990299 9.835131 18.717735 137 6 0 12.356221 4.468478 26.043082 138 8 0 12.149368 5.037863 24.981043 139 6 0 11.696105 4.908694 27.341636 140 1 0 10.639494 4.617365 27.322562 141 1 0 12.158042 4.475400 28.234681 142 1 0 11.735382 5.999332 27.404224 143 7 0 12.195441 1.508873 24.200722 144 1 0 11.771519 0.900774 23.504692 145 1 0 11.916777 1.429320 25.166506 146 6 0 10.797503 3.326706 20.783549 147 8 0 9.959707 2.462659 20.536106 148 6 0 10.583703 4.367762 21.870873 149 1 0 10.310138 3.855948 22.797576 150 1 0 11.458302 4.993039 22.066211 151 1 0 9.738824 5.004878 21.584047 152 7 0 10.486883 -1.208189 20.572534 153 1 0 10.670271 -0.982393 19.596529 154 1 0 9.536183 -1.093171 20.901904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0250142 0.0159844 0.0152294 Leave Link 202 at Mon Mar 31 23:39:35 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18701.0483977297 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Mon Mar 31 23:39:35 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74727 LenP2D= 215854. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.27D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1260 1234 1242 1249 1260 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Mon Mar 31 23:39:39 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 31 23:39:39 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.019198 -0.042839 -0.017988 Rot= 1.000000 0.000871 0.000326 0.000205 Ang= 0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92809970164 Leave Link 401 at Mon Mar 31 23:39:49 2025, MaxMem= 4026531840 cpu: 187.2 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.69063802945 DIIS: error= 4.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.69063802945 IErMin= 1 ErrMin= 4.58D-03 ErrMax= 4.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-02 BMatP= 5.99D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.930 Goal= None Shift= 0.000 GapD= 0.930 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.03D-04 MaxDP=3.92D-02 OVMax= 4.00D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.03D-04 CP: 9.99D-01 E= -4819.78515902816 Delta-E= -0.094520998711 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.78515902816 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-03 BMatP= 5.99D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.680D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.673D-02 0.101D+01 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=3.66D-04 MaxDP=9.61D-02 DE=-9.45D-02 OVMax= 3.67D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.64D-04 CP: 9.99D-01 8.98D-01 E= -4819.59607121092 Delta-E= 0.189087817245 Rises=F Damp=F DIIS: error= 1.93D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.78515902816 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-01 BMatP= 2.91D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.964D+00 0.362D-01 Coeff: 0.000D+00 0.964D+00 0.362D-01 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=3.58D-04 MaxDP=7.92D-02 DE= 1.89D-01 OVMax= 3.37D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 9.99D-01 9.68D-01 1.15D-01 E= -4819.77032107778 Delta-E= -0.174249866865 Rises=F Damp=F DIIS: error= 3.64D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.78515902816 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 3.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-02 BMatP= 2.91D-03 IDIUse=3 WtCom= 1.42D-01 WtEn= 8.58D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.432D-01 0.773D+00 0.261D-01 0.244D+00 Coeff-En: 0.000D+00 0.816D+00 0.175D-01 0.167D+00 Coeff: -0.614D-02 0.809D+00 0.187D-01 0.178D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.07D-04 MaxDP=5.89D-02 DE=-1.74D-01 OVMax= 3.60D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 9.99D-01 9.98D-01 5.80D-01 -4.69D-01 E= -4819.70297665393 Delta-E= 0.067344423856 Rises=F Damp=F DIIS: error= 1.64D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.78515902816 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-02 BMatP= 2.91D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.769D+00 0.000D+00 0.181D+00 0.495D-01 Coeff: 0.000D+00 0.769D+00 0.000D+00 0.181D+00 0.495D-01 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=2.29D-04 MaxDP=4.72D-02 DE= 6.73D-02 OVMax= 2.82D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 4.45D-05 CP: 9.99D-01 1.02D+00 1.53D-01 2.66D-01 1.21D-02 E= -4819.78646553410 Delta-E= -0.083488880176 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4819.78646553410 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 2.91D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: -0.350D-01 0.500D+00-0.357D-01 0.164D+00 0.677D-01 0.340D+00 Coeff-En: 0.000D+00 0.370D+00 0.000D+00 0.000D+00 0.000D+00 0.630D+00 Coeff: -0.346D-01 0.498D+00-0.353D-01 0.162D+00 0.669D-01 0.343D+00 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=8.11D-05 MaxDP=1.17D-02 DE=-8.35D-02 OVMax= 9.15D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 9.99D-01 1.05D+00 4.22D-02 1.65D-01 3.43D-01 CP: -4.85D-02 E= -4819.78734610798 Delta-E= -0.000880573876 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.78734610798 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-04 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: -0.204D-01 0.267D+00-0.276D-02 0.542D-01-0.493D-02 0.358D+00 Coeff-Com: 0.349D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.385D+00 Coeff-En: 0.615D+00 Coeff: -0.202D-01 0.264D+00-0.273D-02 0.536D-01-0.487D-02 0.358D+00 Coeff: 0.352D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.77D-05 MaxDP=7.86D-03 DE=-8.81D-04 OVMax= 4.68D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.89D-05 CP: 9.99D-01 1.05D+00 7.07D-02 2.28D-01 1.02D-01 CP: 4.61D-01 3.33D-01 E= -4819.78815192655 Delta-E= -0.000805818567 Rises=F Damp=F DIIS: error= 9.21D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.78815192655 IErMin= 8 ErrMin= 9.21D-04 ErrMax= 9.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 6.98D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.21D-03 Coeff-Com: -0.918D-02 0.111D+00-0.879D-03 0.139D-01-0.121D-01 0.249D+00 Coeff-Com: 0.318D+00 0.330D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.199D+00 0.801D+00 Coeff: -0.910D-02 0.110D+00-0.871D-03 0.138D-01-0.120D-01 0.247D+00 Coeff: 0.317D+00 0.334D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=2.56D-03 DE=-8.06D-04 OVMax= 1.33D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 6.93D-06 CP: 9.99D-01 1.05D+00 6.25D-02 2.12D-01 1.57D-01 CP: 4.01D-01 5.23D-01 4.35D-01 E= -4819.78826992405 Delta-E= -0.000117997501 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.78826992405 IErMin= 9 ErrMin= 2.65D-04 ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 1.44D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: -0.351D-02 0.389D-01 0.511D-02-0.180D-02-0.121D-01 0.131D+00 Coeff-Com: 0.189D+00 0.277D+00 0.375D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.229D+00 0.771D+00 Coeff: -0.350D-02 0.388D-01 0.510D-02-0.180D-02-0.121D-01 0.131D+00 Coeff: 0.189D+00 0.277D+00 0.376D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.05D-03 DE=-1.18D-04 OVMax= 1.07D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 5.21D-06 CP: 9.99D-01 1.06D+00 5.18D-02 2.31D-01 1.07D-01 CP: 4.65D-01 5.12D-01 6.63D-01 7.13D-01 E= -4819.78824335263 Delta-E= 0.000026571422 Rises=F Damp=F DIIS: error= 4.83D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4819.78826992405 IErMin= 9 ErrMin= 2.65D-04 ErrMax= 4.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-05 BMatP= 4.02D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.955D-03 0.669D-02 0.317D-02-0.177D-02 0.251D-02 0.510D-01 Coeff-Com: 0.889D-01 0.165D+00 0.331D+00 0.355D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.177D+00 0.657D+00 0.165D+00 Coeff: -0.953D-03 0.668D-02 0.316D-02-0.176D-02 0.251D-02 0.509D-01 Coeff: 0.887D-01 0.165D+00 0.332D+00 0.354D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.65D-06 MaxDP=1.32D-03 DE= 2.66D-05 OVMax= 7.83D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 9.99D-01 1.05D+00 6.40D-02 2.10D-01 1.44D-01 CP: 4.56D-01 5.32D-01 7.05D-01 8.08D-01 6.06D-01 E= -4819.78830490451 Delta-E= -0.000061551884 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.78830490451 IErMin=11 ErrMin= 7.76D-05 ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 4.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-03-0.667D-02 0.393D-03 0.166D-02 0.380D-02 0.194D-02 Coeff-Com: 0.989D-02 0.302D-01 0.157D+00 0.125D+00 0.676D+00 Coeff: 0.293D-03-0.667D-02 0.393D-03 0.166D-02 0.380D-02 0.194D-02 Coeff: 0.989D-02 0.302D-01 0.157D+00 0.125D+00 0.676D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=4.08D-04 DE=-6.16D-05 OVMax= 1.89D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 9.99D-01 1.06D+00 6.63D-02 2.04D-01 1.56D-01 CP: 4.63D-01 5.49D-01 7.59D-01 8.99D-01 7.26D-01 CP: 1.32D+00 E= -4819.78830449364 Delta-E= 0.000000410873 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4819.78830490451 IErMin=11 ErrMin= 7.76D-05 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-03-0.814D-02 0.271D-04 0.227D-02-0.607D-03-0.101D-01 Coeff-Com: -0.153D-01-0.228D-01 0.720D-01-0.206D-01 0.598D+00 0.405D+00 Coeff: 0.556D-03-0.814D-02 0.271D-04 0.227D-02-0.607D-03-0.101D-01 Coeff: -0.153D-01-0.228D-01 0.720D-01-0.206D-01 0.598D+00 0.405D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=4.06D-04 DE= 4.11D-07 OVMax= 1.28D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 7.48D-07 CP: 9.99D-01 1.06D+00 6.39D-02 2.08D-01 1.56D-01 CP: 4.65D-01 5.63D-01 7.96D-01 9.99D-01 7.78D-01 CP: 1.67D+00 6.25D-01 E= -4819.78830783576 Delta-E= -0.000003342120 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.78830783576 IErMin=13 ErrMin= 2.78D-05 ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.462D-02 0.198D-03 0.178D-02-0.150D-02-0.997D-02 Coeff-Com: -0.190D-01-0.323D-01 0.200D-01-0.433D-01 0.249D+00 0.261D+00 Coeff-Com: 0.578D+00 Coeff: 0.370D-03-0.462D-02 0.198D-03 0.178D-02-0.150D-02-0.997D-02 Coeff: -0.190D-01-0.323D-01 0.200D-01-0.433D-01 0.249D+00 0.261D+00 Coeff: 0.578D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.78D-04 DE=-3.34D-06 OVMax= 7.19D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 3.88D-07 CP: 9.99D-01 1.06D+00 6.27D-02 2.10D-01 1.54D-01 CP: 4.72D-01 5.68D-01 8.31D-01 1.07D+00 8.86D-01 CP: 1.87D+00 8.15D-01 1.25D+00 E= -4819.78830822851 Delta-E= -0.000000392753 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.78830822851 IErMin=13 ErrMin= 2.78D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03 0.284D-02 0.131D-03 0.446D-03-0.947D-04-0.223D-02 Coeff-Com: -0.850D-02-0.243D-01-0.402D-01-0.513D-01-0.279D+00-0.650D-01 Coeff-Com: 0.549D+00 0.919D+00 Coeff: -0.124D-03 0.284D-02 0.131D-03 0.446D-03-0.947D-04-0.223D-02 Coeff: -0.850D-02-0.243D-01-0.402D-01-0.513D-01-0.279D+00-0.650D-01 Coeff: 0.549D+00 0.919D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=4.60D-04 DE=-3.93D-07 OVMax= 1.12D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 9.99D-01 1.06D+00 6.28D-02 2.09D-01 1.58D-01 CP: 4.79D-01 5.82D-01 8.92D-01 1.18D+00 1.01D+00 CP: 2.39D+00 1.10D+00 2.00D+00 1.34D+00 E= -4819.78830896478 Delta-E= -0.000000736269 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.78830896478 IErMin=15 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-08 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.269D-02-0.163D-03-0.274D-03 0.302D-03 0.181D-02 Coeff-Com: -0.783D-03-0.946D-02-0.233D-01-0.333D-01-0.227D+00-0.731D-01 Coeff-Com: 0.219D+00 0.545D+00 0.599D+00 Coeff: -0.152D-03 0.269D-02-0.163D-03-0.274D-03 0.302D-03 0.181D-02 Coeff: -0.783D-03-0.946D-02-0.233D-01-0.333D-01-0.227D+00-0.731D-01 Coeff: 0.219D+00 0.545D+00 0.599D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.79D-07 MaxDP=1.76D-04 DE=-7.36D-07 OVMax= 4.67D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 9.99D-01 1.06D+00 6.34D-02 2.07D-01 1.61D-01 CP: 4.80D-01 5.86D-01 9.05D-01 1.20D+00 1.04D+00 CP: 2.56D+00 1.22D+00 2.21D+00 1.74D+00 1.39D+00 E= -4819.78830900514 Delta-E= -0.000000040367 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.78830900514 IErMin=15 ErrMin= 1.10D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 4.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.158D-02-0.322D-03-0.474D-03 0.293D-03 0.303D-02 Coeff-Com: 0.215D-02-0.284D-03-0.341D-02-0.922D-02-0.142D+00-0.615D-01 Coeff-Com: 0.627D-01 0.260D+00 0.481D+00 0.407D+00 Coeff: -0.102D-03 0.158D-02-0.322D-03-0.474D-03 0.293D-03 0.303D-02 Coeff: 0.215D-02-0.284D-03-0.341D-02-0.922D-02-0.142D+00-0.615D-01 Coeff: 0.627D-01 0.260D+00 0.481D+00 0.407D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=7.28D-05 DE=-4.04D-08 OVMax= 1.70D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 7.85D-08 CP: 9.99D-01 1.06D+00 6.35D-02 2.07D-01 1.61D-01 CP: 4.81D-01 5.87D-01 9.09D-01 1.21D+00 1.05D+00 CP: 2.60D+00 1.26D+00 2.32D+00 1.89D+00 1.75D+00 CP: 9.14D-01 E= -4819.78830902809 Delta-E= -0.000000022948 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.78830902809 IErMin=15 ErrMin= 1.10D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 4.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-04 0.630D-03-0.322D-03-0.356D-03 0.196D-03 0.228D-02 Coeff-Com: 0.255D-02 0.334D-02 0.848D-02 0.985D-02-0.892D-01-0.595D-01 Coeff-Com: 0.279D-01 0.133D+00 0.167D+00 0.109D+00 0.685D+00 Coeff: -0.480D-04 0.630D-03-0.322D-03-0.356D-03 0.196D-03 0.228D-02 Coeff: 0.255D-02 0.334D-02 0.848D-02 0.985D-02-0.892D-01-0.595D-01 Coeff: 0.279D-01 0.133D+00 0.167D+00 0.109D+00 0.685D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=8.53D-05 DE=-2.29D-08 OVMax= 1.58D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 6.76D-08 CP: 9.99D-01 1.06D+00 6.32D-02 2.07D-01 1.60D-01 CP: 4.81D-01 5.86D-01 9.10D-01 1.21D+00 1.06D+00 CP: 2.62D+00 1.28D+00 2.42D+00 2.08D+00 2.03D+00 CP: 1.26D+00 1.14D+00 E= -4819.78830910555 Delta-E= -0.000000077456 Rises=F Damp=F DIIS: error= 8.04D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.78830910555 IErMin=18 ErrMin= 8.04D-06 ErrMax= 8.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-08 BMatP= 4.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-04-0.676D-03-0.138D-03 0.340D-04 0.693D-04-0.795D-03 Coeff-Com: 0.143D-02 0.348D-02 0.163D-01 0.242D-01-0.157D-01-0.456D-01 Coeff-Com: 0.396D-01-0.264D-02-0.385D+00-0.703D+00 0.943D+00 0.113D+01 Coeff: 0.383D-04-0.676D-03-0.138D-03 0.340D-04 0.693D-04-0.795D-03 Coeff: 0.143D-02 0.348D-02 0.163D-01 0.242D-01-0.157D-01-0.456D-01 Coeff: 0.396D-01-0.264D-02-0.385D+00-0.703D+00 0.943D+00 0.113D+01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=1.97D-04 DE=-7.75D-08 OVMax= 3.80D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 7.25D-08 CP: 9.99D-01 1.06D+00 6.28D-02 2.08D-01 1.60D-01 CP: 4.80D-01 5.88D-01 9.12D-01 1.22D+00 1.08D+00 CP: 2.66D+00 1.34D+00 2.64D+00 2.48D+00 2.75D+00 CP: 1.73D+00 2.79D+00 1.45D+00 E= -4819.78830915422 Delta-E= -0.000000048676 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.78830915422 IErMin=19 ErrMin= 4.77D-06 ErrMax= 4.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-09 BMatP= 3.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-04-0.613D-03 0.414D-05 0.396D-05-0.262D-04-0.111D-02 Coeff-Com: 0.601D-03 0.179D-02 0.984D-02 0.128D-01 0.373D-02-0.225D-01 Coeff-Com: 0.329D-01-0.412D-01-0.340D+00-0.590D+00 0.555D+00 0.898D+00 Coeff-Com: 0.480D+00 Coeff: 0.381D-04-0.613D-03 0.414D-05 0.396D-05-0.262D-04-0.111D-02 Coeff: 0.601D-03 0.179D-02 0.984D-02 0.128D-01 0.373D-02-0.225D-01 Coeff: 0.329D-01-0.412D-01-0.340D+00-0.590D+00 0.555D+00 0.898D+00 Coeff: 0.480D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=6.51D-05 DE=-4.87D-08 OVMax= 1.58D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 4.49D-08 CP: 9.99D-01 1.06D+00 6.29D-02 2.08D-01 1.60D-01 CP: 4.80D-01 5.89D-01 9.13D-01 1.23D+00 1.08D+00 CP: 2.69D+00 1.36D+00 2.72D+00 2.61D+00 3.00D+00 CP: 1.98D+00 3.00D+00 2.10D+00 8.85D-01 E= -4819.78830916369 Delta-E= -0.000000009470 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78830916369 IErMin=20 ErrMin= 2.72D-06 ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 5.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-04-0.258D-03 0.324D-04-0.212D-04-0.291D-04-0.391D-03 Coeff-Com: 0.175D-04 0.839D-03 0.276D-02 0.878D-03 0.131D-01-0.744D-04 Coeff-Com: 0.102D-01-0.418D-01-0.126D+00-0.187D+00 0.155D+00 0.269D+00 Coeff-Com: 0.272D+00 0.631D+00 Coeff: 0.164D-04-0.258D-03 0.324D-04-0.212D-04-0.291D-04-0.391D-03 Coeff: 0.175D-04 0.839D-03 0.276D-02 0.878D-03 0.131D-01-0.744D-04 Coeff: 0.102D-01-0.418D-01-0.126D+00-0.187D+00 0.155D+00 0.269D+00 Coeff: 0.272D+00 0.631D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.76D-08 MaxDP=1.59D-05 DE=-9.47D-09 OVMax= 5.80D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.78830916780 Delta-E= -0.000000004107 Rises=F Damp=F DIIS: error= 6.12D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78830916780 IErMin=20 ErrMin= 6.12D-07 ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-05 0.804D-04 0.444D-04 0.162D-04 0.150D-03-0.493D-03 Coeff-Com: -0.973D-04-0.333D-02-0.675D-02 0.104D-01 0.119D-01-0.505D-02 Coeff-Com: -0.120D-01 0.590D-01 0.137D+00-0.157D+00-0.233D+00-0.260D-01 Coeff-Com: 0.450D+00 0.775D+00 Coeff: -0.421D-05 0.804D-04 0.444D-04 0.162D-04 0.150D-03-0.493D-03 Coeff: -0.973D-04-0.333D-02-0.675D-02 0.104D-01 0.119D-01-0.505D-02 Coeff: -0.120D-01 0.590D-01 0.137D+00-0.157D+00-0.233D+00-0.260D-01 Coeff: 0.450D+00 0.775D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=1.89D-05 DE=-4.11D-09 OVMax= 4.73D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 6.88D-08 CP: 1.00D+00 E= -4819.78830916943 Delta-E= -0.000000001630 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78830916943 IErMin=19 ErrMin= 6.12D-07 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-04 0.712D-04 0.484D-05 0.376D-04-0.465D-03-0.213D-03 Coeff-Com: -0.269D-02-0.469D-02 0.701D-02 0.907D-02-0.224D-02 0.233D-03 Coeff-Com: 0.495D-01 0.113D+00-0.142D+00-0.202D+00-0.586D-01 0.213D+00 Coeff-Com: 0.549D+00 0.473D+00 Coeff: 0.430D-04 0.712D-04 0.484D-05 0.376D-04-0.465D-03-0.213D-03 Coeff: -0.269D-02-0.469D-02 0.701D-02 0.907D-02-0.224D-02 0.233D-03 Coeff: 0.495D-01 0.113D+00-0.142D+00-0.202D+00-0.586D-01 0.213D+00 Coeff: 0.549D+00 0.473D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=1.31D-05 DE=-1.63D-09 OVMax= 2.93D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 1.16D+00 E= -4819.78830916791 Delta-E= 0.000000001524 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.78830916943 IErMin=20 ErrMin= 3.98D-07 ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-04 0.390D-04 0.238D-04-0.177D-03 0.138D-04-0.999D-03 Coeff-Com: -0.819D-03 0.994D-03 0.169D-02-0.391D-02 0.555D-02 0.283D-01 Coeff-Com: 0.617D-01-0.512D-01-0.994D-01-0.570D-01-0.180D-01 0.148D+00 Coeff-Com: 0.404D+00 0.581D+00 Coeff: 0.197D-04 0.390D-04 0.238D-04-0.177D-03 0.138D-04-0.999D-03 Coeff: -0.819D-03 0.994D-03 0.169D-02-0.391D-02 0.555D-02 0.283D-01 Coeff: 0.617D-01-0.512D-01-0.994D-01-0.570D-01-0.180D-01 0.148D+00 Coeff: 0.404D+00 0.581D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=3.08D-06 DE= 1.52D-09 OVMax= 9.02D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.25D+00 1.19D+00 E= -4819.78830916894 Delta-E= -0.000000001037 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.78830916943 IErMin=20 ErrMin= 3.68D-07 ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.854D-05 0.315D-04 0.644D-04 0.180D-03 0.435D-03 0.134D-02 Coeff-Com: -0.976D-03-0.179D-02-0.533D-02 0.192D-02 0.666D-02 0.162D-01 Coeff-Com: 0.201D-01-0.120D-01-0.313D-01-0.103D+00-0.102D+00 0.156D+00 Coeff-Com: 0.460D+00 0.594D+00 Coeff: -0.854D-05 0.315D-04 0.644D-04 0.180D-03 0.435D-03 0.134D-02 Coeff: -0.976D-03-0.179D-02-0.533D-02 0.192D-02 0.666D-02 0.162D-01 Coeff: 0.201D-01-0.120D-01-0.313D-01-0.103D+00-0.102D+00 0.156D+00 Coeff: 0.460D+00 0.594D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.17D-09 MaxDP=9.69D-07 DE=-1.04D-09 OVMax= 6.01D-06 SCF Done: E(RB3LYP) = -4819.78830917 A.U. after 24 cycles NFock= 24 Conv=0.82D-08 -V/T= 2.0168 KE= 4.740347623026D+03 PE=-4.877190380183D+04 EE= 2.051071947191D+04 Leave Link 502 at Mon Mar 31 23:49:43 2025, MaxMem= 4026531840 cpu: 10657.4 elap: 593.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 31 23:49:43 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74727 LenP2D= 215854. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Mar 31 23:49:44 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 31 23:49:44 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Mon Mar 31 23:51:03 2025, MaxMem= 4026531840 cpu: 1426.5 elap: 79.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.69060304D+01 3.45208630D+00-7.29630710D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000861816 0.004097196 -0.003211842 2 1 -0.001826443 -0.003753564 0.000197360 3 6 -0.000845797 -0.000797937 0.001285021 4 1 -0.000215959 -0.000050138 0.001798593 5 6 0.000815381 0.001217505 0.000253227 6 1 -0.000141046 0.000907491 0.001300318 7 1 -0.000710113 -0.000812018 0.000258349 8 6 -0.000198296 -0.001162110 -0.000173759 9 7 0.002550244 0.000534065 -0.001793901 10 6 -0.002864163 -0.000970816 0.001731832 11 1 0.000312250 0.000277763 -0.000483064 12 7 0.002007654 0.001113088 -0.003635117 13 6 -0.000838753 0.001637437 0.002717168 14 1 -0.000160831 -0.000631861 -0.000226028 15 6 0.000520286 0.000517005 -0.001173980 16 8 -0.000717235 -0.000932329 0.000101459 17 7 -0.000850357 0.000869036 -0.000770656 18 1 -0.000005782 0.000590919 -0.000026883 19 6 0.000518558 0.000584496 -0.000478366 20 1 0.001157272 0.000489473 0.000420355 21 6 -0.001820653 -0.003018429 0.001215105 22 1 0.000302007 -0.000480854 -0.000758381 23 1 0.000520291 0.001248569 0.000190098 24 16 -0.002443131 0.001350974 -0.000369462 25 6 -0.005191851 -0.004034794 0.008232110 26 8 0.004427359 0.001094929 -0.005947573 27 7 -0.003659354 -0.000225540 -0.001669906 28 1 0.000523420 -0.001396718 0.000955723 29 6 0.001650290 -0.000670596 0.001685395 30 1 -0.000161540 -0.000185431 0.000270071 31 6 -0.000495232 0.000714448 -0.000152356 32 1 0.000068689 0.000093378 -0.000142801 33 1 -0.000071328 -0.000089786 0.000033266 34 16 -0.000033838 -0.000660445 -0.002263430 35 6 0.001369031 0.001580664 0.000387411 36 8 -0.000785964 -0.001305958 -0.000054291 37 7 -0.005182518 -0.001000166 -0.002497941 38 1 0.001618770 0.002258578 0.001107581 39 6 0.001815157 0.000690481 0.002842619 40 1 0.000199853 -0.000326936 -0.000094016 41 6 -0.000957359 0.001629587 -0.002384218 42 1 -0.000200138 0.000342529 0.001768680 43 1 0.000118952 0.000293756 0.000444552 44 6 0.002738933 0.000160804 -0.001701348 45 7 -0.002296140 -0.003278231 -0.000518039 46 6 0.000839951 0.004646638 0.002095054 47 1 -0.000000973 -0.000373463 -0.000620103 48 7 -0.001239190 -0.003760868 -0.004688893 49 6 -0.003190606 0.001184392 0.004426583 50 1 0.000233763 0.000242309 -0.000451283 51 6 -0.000892467 -0.001692786 -0.008779303 52 8 0.001216827 0.001124565 0.002975815 53 26 0.002452598 -0.004059296 0.002674016 54 6 -0.000081940 0.000973093 0.000274258 55 6 0.000681698 -0.000734116 -0.000290916 56 6 0.000226056 -0.000317321 -0.000542617 57 6 -0.000248204 0.000094214 0.000487255 58 7 -0.003690785 0.001454799 -0.007177924 59 6 -0.000259335 -0.000712315 0.001983449 60 6 0.000007907 -0.000108141 -0.001037090 61 6 0.000703038 0.001017520 0.002061514 62 6 0.002116511 -0.001310497 0.003987201 63 6 0.000690224 -0.000250026 0.000013489 64 6 0.000236021 -0.000208896 -0.001368851 65 6 -0.001289421 0.000784313 0.000467576 66 6 0.002686164 -0.002896175 0.005184152 67 8 -0.004254332 -0.000585436 0.001610183 68 8 0.001897986 0.002681590 -0.004379717 69 7 0.004309710 -0.001934084 -0.000206695 70 6 -0.003438509 0.003560463 -0.001767910 71 6 0.000443701 -0.000022681 0.002135974 72 6 0.004170231 -0.000055155 0.001542077 73 6 -0.002749448 0.000213567 0.000861845 74 6 -0.000249173 0.000679532 -0.000151970 75 6 0.002799962 -0.000619316 -0.000867137 76 6 -0.000946748 -0.000354439 0.000153251 77 7 0.000873578 0.000236675 0.004639778 78 6 0.000988887 -0.000063213 -0.003794095 79 6 -0.001001123 0.000169401 0.001211572 80 6 -0.000435756 -0.000082817 -0.000317743 81 6 -0.000525662 0.000807155 -0.001608602 82 6 -0.000065284 0.000757258 -0.000441796 83 6 0.000620048 0.001597768 0.002231265 84 6 -0.000543192 -0.000151044 -0.000845843 85 7 -0.001219703 0.002157233 0.001665928 86 6 0.002320147 -0.002022517 0.000745618 87 6 -0.000817752 0.001011513 -0.001569298 88 6 -0.001147522 0.000032989 -0.000743928 89 6 0.000078951 -0.001564696 -0.000863519 90 6 0.000150185 -0.000233687 -0.000235423 91 6 0.000632183 -0.000201151 -0.000108632 92 6 -0.002723975 0.001971115 -0.002490672 93 6 0.002934205 0.000178696 0.005257651 94 8 -0.002663919 -0.003120138 -0.002636588 95 8 0.002090007 0.001782322 0.000035727 96 1 0.000138520 -0.000025519 -0.000039558 97 1 -0.000048874 -0.000224137 0.000032193 98 1 -0.000120767 0.000172324 0.000166719 99 1 0.000261705 -0.000655344 -0.000316612 100 1 -0.000006536 -0.000039546 -0.000166916 101 1 0.000343315 -0.000061864 0.000150972 102 1 -0.000084024 0.000050346 0.000031313 103 1 -0.000174712 -0.000008018 -0.000133251 104 1 0.000034119 0.000018927 -0.000134020 105 1 -0.000569078 0.000012233 0.000267291 106 1 0.000078926 0.000020301 -0.000265858 107 1 0.000283065 0.000448876 0.000322939 108 1 -0.000038610 -0.000347223 0.000005098 109 1 -0.000706437 0.000239740 0.000222581 110 1 0.000320467 -0.000054291 0.000019548 111 1 0.000277456 0.000659572 0.000089460 112 1 0.000296493 -0.000291149 0.000363508 113 1 0.000449309 -0.000113612 -0.000012490 114 1 0.000479321 0.000016804 0.000029549 115 1 0.000069340 -0.000611762 -0.000598806 116 1 0.000779908 0.000198951 -0.000152072 117 1 0.000018185 0.000493433 -0.001438594 118 1 0.000752965 0.000255300 0.000605184 119 1 0.000026171 -0.000428256 0.000638406 120 1 -0.001330823 -0.001186751 -0.000462094 121 1 -0.000228965 0.001658476 -0.000927802 122 1 0.000094963 -0.000339084 -0.000052251 123 1 0.000206439 -0.000202095 -0.001119168 124 1 -0.000153891 0.000534638 0.000142162 125 1 -0.000128636 -0.000490171 0.000093922 126 1 -0.000448017 -0.000091459 -0.000364120 127 1 -0.000331123 0.000030031 0.000934512 128 6 0.001621192 -0.000376872 -0.000542360 129 8 -0.000917959 0.001421741 0.000231090 130 6 0.000135141 -0.000547534 -0.000186861 131 1 -0.000045534 -0.000198820 0.000242657 132 1 -0.000175400 -0.000043199 0.000218682 133 1 -0.000082564 0.000008633 -0.000052618 134 7 0.000578656 -0.000269129 -0.000662674 135 1 0.000064783 -0.000236023 0.000040777 136 1 -0.000327357 -0.000125337 0.000405962 137 6 0.000118865 -0.001013139 0.000377698 138 8 -0.001013185 0.000345163 -0.000790028 139 6 -0.000323554 0.000158623 0.000739651 140 1 0.000152034 -0.000017247 -0.000091259 141 1 -0.000100822 0.000092521 0.000097810 142 1 0.000132734 -0.000030293 -0.000003445 143 7 0.003052253 0.007153184 0.000411894 144 1 -0.002213727 -0.005903492 0.000541311 145 1 0.000396598 -0.000690872 0.000334425 146 6 0.001936786 0.001803055 0.000381273 147 8 0.000102288 -0.001093564 -0.000982662 148 6 -0.000247942 -0.000376549 0.000222667 149 1 0.000734046 0.000429176 0.000139249 150 1 -0.000060166 -0.000412436 0.000438279 151 1 0.000225245 0.000070960 -0.000077998 152 7 0.001510722 -0.001617774 0.001916325 153 1 0.000036248 0.000779847 -0.000983987 154 1 0.000022530 0.000615351 0.000298776 ------------------------------------------------------------------- Cartesian Forces: Max 0.008779303 RMS 0.001664634 Leave Link 716 at Mon Mar 31 23:51:03 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027916546 RMS 0.001708587 Search for a local minimum. Step number 5 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17086D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -5.36D-03 DEPred=-7.28D-03 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 2.1213D-01 1.0181D+00 Trust test= 7.36D-01 RLast= 3.39D-01 DXMaxT set to 2.12D-01 ITU= 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00237 0.00245 0.00248 0.00251 0.00260 Eigenvalues --- 0.00266 0.00275 0.00282 0.00320 0.00404 Eigenvalues --- 0.00433 0.00444 0.00497 0.00531 0.00533 Eigenvalues --- 0.00567 0.00657 0.00753 0.00758 0.00769 Eigenvalues --- 0.00774 0.00779 0.00787 0.00795 0.00892 Eigenvalues --- 0.00904 0.00931 0.00951 0.00983 0.01022 Eigenvalues --- 0.01044 0.01085 0.01095 0.01146 0.01157 Eigenvalues --- 0.01174 0.01241 0.01284 0.01335 0.01339 Eigenvalues --- 0.01358 0.01391 0.01406 0.01409 0.01456 Eigenvalues --- 0.01476 0.01510 0.01513 0.01555 0.01576 Eigenvalues --- 0.01587 0.01602 0.01650 0.01674 0.01713 Eigenvalues --- 0.01759 0.01806 0.01862 0.01898 0.01919 Eigenvalues --- 0.01923 0.01951 0.01968 0.01982 0.01999 Eigenvalues --- 0.02003 0.02012 0.02026 0.02042 0.02058 Eigenvalues --- 0.02069 0.02081 0.02092 0.02102 0.02114 Eigenvalues --- 0.02166 0.02170 0.02190 0.02210 0.02219 Eigenvalues --- 0.02229 0.02232 0.02236 0.02244 0.02253 Eigenvalues --- 0.02378 0.02383 0.02416 0.02483 0.02568 Eigenvalues --- 0.02602 0.02628 0.02889 0.03101 0.03185 Eigenvalues --- 0.03600 0.03711 0.03742 0.03920 0.03943 Eigenvalues --- 0.04029 0.04052 0.04158 0.04190 0.04314 Eigenvalues --- 0.04379 0.04421 0.04547 0.04675 0.04823 Eigenvalues --- 0.05038 0.05096 0.05117 0.05212 0.05226 Eigenvalues --- 0.05296 0.05328 0.05366 0.05388 0.05426 Eigenvalues --- 0.05457 0.05495 0.05552 0.05559 0.05661 Eigenvalues --- 0.05675 0.05719 0.05802 0.06024 0.06212 Eigenvalues --- 0.06254 0.06328 0.06452 0.06827 0.06883 Eigenvalues --- 0.07057 0.07088 0.07089 0.07094 0.07108 Eigenvalues --- 0.07133 0.07167 0.07201 0.07213 0.07285 Eigenvalues --- 0.07431 0.07511 0.07545 0.07568 0.08216 Eigenvalues --- 0.08965 0.09203 0.09276 0.09437 0.09506 Eigenvalues --- 0.09661 0.09827 0.09854 0.10046 0.10410 Eigenvalues --- 0.11075 0.11261 0.11689 0.12196 0.12496 Eigenvalues --- 0.12763 0.12831 0.12856 0.13132 0.13173 Eigenvalues --- 0.13314 0.13723 0.14110 0.14296 0.14475 Eigenvalues --- 0.14846 0.15501 0.15529 0.15982 0.15990 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16041 0.16070 0.16251 Eigenvalues --- 0.16463 0.16772 0.16973 0.17131 0.17293 Eigenvalues --- 0.17765 0.18056 0.18589 0.18981 0.19147 Eigenvalues --- 0.19237 0.19340 0.19444 0.19578 0.19782 Eigenvalues --- 0.20100 0.20534 0.20971 0.21350 0.21533 Eigenvalues --- 0.21963 0.21984 0.22010 0.22065 0.22185 Eigenvalues --- 0.22427 0.22492 0.22559 0.22598 0.22877 Eigenvalues --- 0.23294 0.23331 0.23403 0.23732 0.23748 Eigenvalues --- 0.23776 0.23812 0.23896 0.23946 0.23957 Eigenvalues --- 0.24070 0.24401 0.24551 0.24738 0.24936 Eigenvalues --- 0.24942 0.24949 0.24958 0.24960 0.24964 Eigenvalues --- 0.24965 0.24975 0.24976 0.24980 0.24982 Eigenvalues --- 0.24986 0.24989 0.24992 0.24993 0.24996 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26305 0.26745 Eigenvalues --- 0.27295 0.27570 0.27698 0.28023 0.28089 Eigenvalues --- 0.28188 0.28435 0.28569 0.28615 0.28652 Eigenvalues --- 0.28707 0.28921 0.29620 0.30333 0.30571 Eigenvalues --- 0.30588 0.31097 0.31312 0.31724 0.32365 Eigenvalues --- 0.32403 0.32456 0.32510 0.32541 0.32817 Eigenvalues --- 0.33414 0.33495 0.33573 0.33813 0.33878 Eigenvalues --- 0.33899 0.33908 0.33934 0.33949 0.33960 Eigenvalues --- 0.33972 0.33979 0.33995 0.34051 0.34055 Eigenvalues --- 0.34095 0.34130 0.34140 0.34149 0.34181 Eigenvalues --- 0.34186 0.34194 0.34196 0.34206 0.34228 Eigenvalues --- 0.34243 0.34259 0.34263 0.34273 0.34291 Eigenvalues --- 0.34305 0.34323 0.34358 0.34375 0.34378 Eigenvalues --- 0.34396 0.34411 0.34415 0.34421 0.34427 Eigenvalues --- 0.34430 0.34480 0.34487 0.34488 0.34492 Eigenvalues --- 0.34511 0.34521 0.34526 0.34533 0.34592 Eigenvalues --- 0.34602 0.34613 0.34615 0.34694 0.34786 Eigenvalues --- 0.34869 0.35518 0.35637 0.35702 0.35729 Eigenvalues --- 0.35997 0.36064 0.36122 0.36143 0.36261 Eigenvalues --- 0.36287 0.36500 0.36641 0.37272 0.37442 Eigenvalues --- 0.37740 0.38476 0.38830 0.39498 0.39674 Eigenvalues --- 0.39870 0.40762 0.41589 0.42547 0.42788 Eigenvalues --- 0.43130 0.43385 0.44672 0.44747 0.44830 Eigenvalues --- 0.45095 0.45147 0.45297 0.45378 0.45457 Eigenvalues --- 0.45634 0.45974 0.46026 0.46189 0.46247 Eigenvalues --- 0.46486 0.47305 0.47728 0.47898 0.48225 Eigenvalues --- 0.48597 0.48912 0.48940 0.49034 0.49272 Eigenvalues --- 0.50413 0.50800 0.50898 0.51217 0.51554 Eigenvalues --- 0.52190 0.52229 0.52840 0.53299 0.53631 Eigenvalues --- 0.55950 0.60303 0.61852 0.77029 0.79658 Eigenvalues --- 0.80776 0.82846 0.89699 0.91081 0.91380 Eigenvalues --- 0.92565 0.93075 0.93466 0.93712 1.05224 Eigenvalues --- 1.72828 RFO step: Lambda=-2.24203952D-02 EMin= 2.06037375D-03 Quartic linear search produced a step of -0.07691. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.15247116 RMS(Int)= 0.00747303 Iteration 2 RMS(Cart)= 0.10955939 RMS(Int)= 0.00213665 Iteration 3 RMS(Cart)= 0.00584587 RMS(Int)= 0.00005272 Iteration 4 RMS(Cart)= 0.00001284 RMS(Int)= 0.00005252 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005252 ITry= 1 IFail=0 DXMaxC= 2.13D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92127 0.00145 -0.00015 0.00403 0.00388 1.92516 R2 2.76091 0.00255 -0.00008 0.00385 0.00377 2.76468 R3 2.60601 -0.00040 0.00015 -0.00312 -0.00297 2.60304 R4 2.06891 0.00042 -0.00002 0.00088 0.00085 2.06977 R5 2.93793 0.00057 -0.00005 0.00170 0.00165 2.93958 R6 2.90654 -0.00106 0.00032 -0.00708 -0.00676 2.89978 R7 2.07804 -0.00027 -0.00012 0.00202 0.00190 2.07994 R8 2.06602 0.00008 -0.00004 0.00082 0.00078 2.06680 R9 2.82667 -0.00038 -0.00035 0.00626 0.00591 2.83258 R10 2.61988 0.00142 0.00004 0.00020 0.00025 2.62013 R11 2.61054 -0.00009 0.00073 -0.01380 -0.01306 2.59748 R12 2.50158 0.00080 -0.00066 0.01322 0.01255 2.51413 R13 2.03999 0.00011 -0.00005 0.00102 0.00097 2.04096 R14 2.60170 -0.00165 0.00143 -0.02843 -0.02701 2.57469 R15 2.58793 0.00067 -0.00079 0.01560 0.01481 2.60274 R16 3.72430 0.00029 -0.00193 0.03437 0.03244 3.75674 R17 2.03971 -0.00025 -0.00010 0.00158 0.00148 2.04119 R18 2.31738 -0.00034 -0.00015 0.00275 0.00260 2.31998 R19 2.57692 0.00005 -0.00037 0.00705 0.00668 2.58360 R20 1.91666 -0.00015 -0.00000 -0.00007 -0.00007 1.91659 R21 2.75970 0.00098 -0.00037 0.00773 0.00735 2.76705 R22 2.60183 0.00020 0.00030 -0.00587 -0.00557 2.59626 R23 2.06556 0.00072 -0.00002 0.00074 0.00072 2.06628 R24 2.91272 -0.00133 -0.00041 0.00687 0.00646 2.91918 R25 2.91153 -0.00192 -0.00066 0.00578 0.00511 2.91664 R26 2.07156 -0.00009 -0.00004 0.00073 0.00068 2.07224 R27 2.06700 -0.00031 -0.00001 -0.00018 -0.00019 2.06681 R28 3.46154 -0.00115 -0.00066 0.00736 0.00670 3.46824 R29 3.54432 0.00460 -0.00054 0.02286 0.02232 3.56664 R30 2.31950 0.00709 0.00015 -0.00109 -0.00094 2.31857 R31 2.55395 -0.00093 -0.00050 0.00859 0.00809 2.56205 R32 1.91413 -0.00066 -0.00003 0.00018 0.00015 1.91428 R33 2.75078 -0.00108 -0.00002 -0.00070 -0.00072 2.75006 R34 2.58327 -0.00229 0.00046 -0.01032 -0.00986 2.57341 R35 2.07044 -0.00009 -0.00001 0.00008 0.00007 2.07051 R36 2.90540 -0.00029 0.00004 -0.00201 -0.00199 2.90341 R37 2.91988 -0.00178 0.00034 -0.00841 -0.00804 2.91184 R38 2.06652 -0.00006 -0.00001 0.00009 0.00008 2.06660 R39 2.06612 0.00001 0.00003 -0.00052 -0.00049 2.06563 R40 3.48310 -0.00024 0.00017 -0.00407 -0.00387 3.47923 R41 3.55184 0.00002 -0.00036 0.00582 0.00545 3.55729 R42 2.33244 0.00119 -0.00040 0.00795 0.00755 2.33999 R43 2.56520 -0.00228 0.00044 -0.00978 -0.00933 2.55587 R44 1.92647 0.00269 -0.00024 0.00605 0.00581 1.93229 R45 2.76914 -0.00014 0.00012 -0.00169 -0.00154 2.76761 R46 2.06355 0.00027 0.00003 -0.00027 -0.00024 2.06330 R47 2.92039 -0.00029 0.00033 -0.00441 -0.00407 2.91632 R48 2.93257 -0.00355 0.00019 -0.00798 -0.00779 2.92477 R49 2.06453 0.00171 -0.00008 0.00305 0.00297 2.06750 R50 2.07366 -0.00020 -0.00005 0.00080 0.00075 2.07441 R51 2.83664 -0.00140 -0.00048 0.00741 0.00694 2.84358 R52 2.61630 -0.00017 0.00005 -0.00249 -0.00243 2.61387 R53 2.62533 -0.00020 0.00137 -0.02263 -0.02126 2.60407 R54 2.49030 0.00048 -0.00099 0.01715 0.01614 2.50643 R55 2.04071 0.00050 -0.00005 0.00146 0.00141 2.04212 R56 2.62965 -0.00278 0.00138 -0.02882 -0.02746 2.60218 R57 2.57262 0.00248 -0.00063 0.01374 0.01314 2.58576 R58 3.69041 0.00149 -0.00182 0.03500 0.03317 3.72358 R59 2.03854 -0.00010 -0.00013 0.00097 0.00084 2.03938 R60 2.32803 0.00282 -0.00030 0.00639 0.00609 2.33412 R61 2.57585 -0.00189 -0.00029 0.00430 0.00400 2.57985 R62 3.73199 -0.00233 0.00022 -0.00825 -0.00801 3.72399 R63 3.81427 0.00169 -0.00044 0.01615 0.01574 3.83001 R64 3.89232 -0.00064 -0.00087 0.01310 0.01220 3.90452 R65 3.87849 -0.00089 0.00008 -0.00252 -0.00242 3.87607 R66 2.61955 -0.00071 -0.00073 0.01333 0.01259 2.63214 R67 2.64556 -0.00065 0.00086 -0.01692 -0.01607 2.62949 R68 2.06330 0.00021 -0.00011 0.00244 0.00233 2.06563 R69 2.61709 -0.00074 0.00130 -0.02629 -0.02500 2.59209 R70 2.63314 0.00011 -0.00124 0.02335 0.02209 2.65524 R71 2.04989 -0.00016 -0.00004 0.00053 0.00050 2.05039 R72 2.62914 0.00275 0.00141 -0.02276 -0.02133 2.60781 R73 2.63384 0.00230 -0.00064 0.01644 0.01579 2.64963 R74 2.05018 -0.00084 -0.00016 0.00199 0.00183 2.05201 R75 2.64750 0.00010 0.00067 -0.01279 -0.01214 2.63536 R76 2.61462 0.00004 -0.00078 0.01434 0.01353 2.62815 R77 2.04910 -0.00012 -0.00006 0.00108 0.00102 2.05012 R78 2.62246 -0.00202 -0.00001 -0.00102 -0.00104 2.62143 R79 2.58912 0.00432 -0.00073 0.01634 0.01563 2.60474 R80 2.76007 -0.00126 0.00065 -0.01323 -0.01260 2.74747 R81 2.58455 0.00195 0.00013 -0.00137 -0.00125 2.58330 R82 2.83104 -0.00095 -0.00058 0.00979 0.00921 2.84025 R83 2.74500 -0.00060 -0.00027 0.00441 0.00415 2.74915 R84 2.83323 0.00039 0.00001 0.00021 0.00022 2.83345 R85 2.07629 -0.00007 -0.00009 0.00169 0.00160 2.07789 R86 2.07917 -0.00021 -0.00013 0.00222 0.00209 2.08126 R87 2.06978 -0.00016 -0.00011 0.00195 0.00184 2.07162 R88 2.94424 -0.00028 0.00053 -0.01009 -0.00955 2.93468 R89 2.06472 0.00024 -0.00005 0.00126 0.00121 2.06593 R90 2.07011 0.00007 0.00000 -0.00004 -0.00004 2.07007 R91 2.92116 0.00167 -0.00142 0.02817 0.02675 2.94791 R92 2.06684 0.00021 -0.00008 0.00167 0.00159 2.06843 R93 2.07588 0.00011 -0.00007 0.00148 0.00141 2.07729 R94 2.38600 -0.00457 -0.00032 0.00440 0.00408 2.39008 R95 2.39146 -0.00537 -0.00023 0.00218 0.00195 2.39341 R96 2.58828 -0.00160 0.00100 -0.02091 -0.01994 2.56833 R97 2.59174 0.00184 -0.00041 0.01386 0.01352 2.60526 R98 2.73249 0.00014 0.00037 -0.01024 -0.00992 2.72256 R99 2.60502 -0.00264 -0.00054 0.00804 0.00748 2.61250 R100 2.84068 -0.00075 -0.00024 0.00361 0.00337 2.84405 R101 2.74815 0.00507 0.00142 -0.01385 -0.01238 2.73577 R102 2.84024 0.00043 0.00075 -0.00706 -0.00632 2.83392 R103 2.07131 -0.00006 -0.00004 0.00067 0.00063 2.07194 R104 2.07823 -0.00019 -0.00009 0.00144 0.00135 2.07958 R105 2.06578 -0.00012 -0.00007 0.00133 0.00126 2.06704 R106 2.90545 -0.00079 0.00011 -0.00323 -0.00312 2.90233 R107 2.06513 -0.00028 -0.00003 0.00017 0.00013 2.06526 R108 2.06646 0.00031 0.00000 0.00032 0.00033 2.06678 R109 2.06869 0.00029 0.00002 -0.00002 -0.00001 2.06868 R110 2.07384 -0.00077 -0.00016 0.00220 0.00204 2.07588 R111 2.58682 -0.00221 0.00087 -0.01641 -0.01557 2.57125 R112 2.56447 0.00221 -0.00068 0.01403 0.01336 2.57783 R113 2.73401 0.00130 0.00107 -0.01718 -0.01611 2.71790 R114 2.60250 0.00074 -0.00029 0.00700 0.00671 2.60920 R115 2.83915 -0.00066 -0.00020 0.00297 0.00277 2.84192 R116 2.75454 0.00005 0.00047 -0.01006 -0.00962 2.74492 R117 2.83827 0.00109 0.00028 -0.00329 -0.00302 2.83525 R118 2.07540 -0.00009 -0.00006 0.00094 0.00088 2.07628 R119 2.07702 -0.00011 -0.00007 0.00114 0.00107 2.07809 R120 2.06466 -0.00033 -0.00013 0.00214 0.00200 2.06667 R121 2.90409 0.00028 0.00003 -0.00027 -0.00024 2.90385 R122 2.06238 0.00022 0.00009 -0.00139 -0.00130 2.06108 R123 2.06761 -0.00010 -0.00004 0.00065 0.00061 2.06822 R124 2.06910 0.00033 -0.00003 0.00081 0.00078 2.06988 R125 2.07460 -0.00054 -0.00015 0.00221 0.00206 2.07666 R126 2.60062 -0.00113 0.00082 -0.01672 -0.01592 2.58471 R127 2.56509 0.00011 -0.00065 0.01291 0.01226 2.57735 R128 2.74896 0.00093 0.00022 -0.00384 -0.00362 2.74533 R129 2.58774 -0.00001 -0.00029 0.00523 0.00493 2.59267 R130 2.83575 -0.00007 -0.00016 0.00284 0.00268 2.83844 R131 2.76601 -0.00064 0.00086 -0.01525 -0.01439 2.75162 R132 2.84217 -0.00105 0.00020 -0.00374 -0.00354 2.83863 R133 2.07630 -0.00013 -0.00008 0.00143 0.00135 2.07765 R134 2.07794 -0.00023 -0.00011 0.00181 0.00170 2.07964 R135 2.06769 -0.00026 -0.00007 0.00109 0.00102 2.06871 R136 2.93764 -0.00033 0.00058 -0.01012 -0.00954 2.92809 R137 2.07453 -0.00049 -0.00019 0.00311 0.00292 2.07746 R138 2.07081 0.00019 -0.00009 0.00176 0.00168 2.07249 R139 2.93459 0.00326 -0.00110 0.02449 0.02339 2.95798 R140 2.07377 0.00007 -0.00006 0.00113 0.00107 2.07485 R141 2.07433 -0.00017 -0.00013 0.00230 0.00217 2.07649 R142 2.39366 -0.00448 0.00022 -0.00617 -0.00595 2.38771 R143 2.37156 -0.00224 -0.00026 0.00415 0.00389 2.37544 R144 2.31671 0.00152 -0.00007 0.00192 0.00185 2.31856 R145 2.87356 0.00028 -0.00004 0.00097 0.00093 2.87449 R146 2.07481 -0.00030 -0.00007 0.00106 0.00098 2.07580 R147 2.06772 -0.00002 0.00002 -0.00045 -0.00043 2.06729 R148 2.06272 0.00009 0.00001 -0.00005 -0.00005 2.06267 R149 1.90687 0.00007 -0.00003 0.00059 0.00056 1.90743 R150 1.90710 -0.00021 0.00006 -0.00135 -0.00129 1.90581 R151 2.31051 0.00102 -0.00000 0.00043 0.00042 2.31093 R152 2.87573 0.00075 -0.00032 0.00659 0.00628 2.88201 R153 2.07153 -0.00014 -0.00002 0.00016 0.00014 2.07167 R154 2.06893 0.00000 -0.00004 0.00067 0.00063 2.06957 R155 2.06573 -0.00003 -0.00002 0.00034 0.00032 2.06606 R156 1.92154 0.00408 -0.00041 0.00968 0.00926 1.93080 R157 1.90546 0.00027 0.00009 -0.00150 -0.00141 1.90405 R158 2.32191 0.00090 -0.00016 0.00351 0.00336 2.32526 R159 2.87324 0.00023 -0.00022 0.00423 0.00401 2.87725 R160 2.06627 -0.00027 0.00002 -0.00063 -0.00061 2.06565 R161 2.06495 -0.00021 -0.00002 0.00014 0.00012 2.06508 R162 2.07182 -0.00011 -0.00006 0.00091 0.00086 2.07268 R163 1.92455 0.00112 -0.00013 0.00322 0.00309 1.92765 R164 1.91371 0.00015 0.00002 -0.00029 -0.00026 1.91345 A1 1.98126 0.00012 0.00091 -0.01536 -0.01458 1.96668 A2 2.01313 -0.00046 0.00001 -0.00138 -0.00157 2.01156 A3 2.09790 -0.00050 0.00012 -0.00273 -0.00275 2.09515 A4 1.85290 -0.00058 0.00011 -0.00123 -0.00109 1.85181 A5 1.90980 0.00142 0.00095 -0.01340 -0.01243 1.89737 A6 1.99597 0.00009 0.00019 -0.00285 -0.00263 1.99334 A7 1.92102 0.00027 -0.00045 0.00759 0.00710 1.92813 A8 1.85242 0.00045 -0.00009 0.00025 0.00010 1.85252 A9 1.92881 -0.00162 -0.00075 0.01023 0.00944 1.93824 A10 1.88058 0.00002 0.00063 -0.00947 -0.00885 1.87173 A11 1.87948 0.00031 -0.00044 0.00714 0.00659 1.88607 A12 1.96180 0.00020 -0.00025 0.00520 0.00485 1.96665 A13 1.87257 -0.00023 0.00015 -0.00323 -0.00302 1.86956 A14 1.88595 -0.00055 0.00077 -0.01324 -0.01247 1.87348 A15 1.97916 0.00021 -0.00078 0.01209 0.01123 1.99039 A16 2.08636 -0.00164 0.00107 -0.02165 -0.02058 2.06578 A17 2.29205 0.00061 -0.00108 0.02042 0.01933 2.31139 A18 1.90310 0.00104 0.00001 0.00127 0.00129 1.90439 A19 1.81971 -0.00114 0.00004 -0.00207 -0.00204 1.81768 A20 2.16647 -0.00070 -0.00004 -0.00053 -0.00057 2.16590 A21 1.99405 0.00022 0.00003 -0.00035 -0.00033 1.99372 A22 2.12203 0.00048 0.00001 0.00095 0.00096 2.12299 A23 1.81421 0.00133 -0.00015 0.00434 0.00419 1.81839 A24 2.22347 -0.00000 -0.00007 0.00132 0.00125 2.22472 A25 2.23595 -0.00133 0.00021 -0.00550 -0.00529 2.23066 A26 1.89366 -0.00145 0.00007 -0.00319 -0.00311 1.89055 A27 2.25941 0.00138 -0.00036 0.00857 0.00821 2.26761 A28 2.13009 0.00007 0.00029 -0.00538 -0.00510 2.12500 A29 2.13000 -0.00143 -0.00093 0.01493 0.01401 2.14401 A30 2.01005 0.00030 0.00035 -0.00595 -0.00560 2.00445 A31 2.14312 0.00114 0.00058 -0.00899 -0.00842 2.13470 A32 2.00435 -0.00092 0.00080 -0.01480 -0.01401 1.99034 A33 2.03900 -0.00076 0.00018 -0.00377 -0.00357 2.03542 A34 2.08410 0.00206 -0.00100 0.02133 0.02034 2.10443 A35 1.92169 -0.00178 0.00011 0.00121 0.00142 1.92311 A36 1.90260 0.00466 0.00076 -0.01200 -0.01143 1.89117 A37 1.97857 -0.00051 -0.00006 -0.01152 -0.01177 1.96679 A38 1.93827 0.00074 -0.00057 0.01325 0.01271 1.95099 A39 1.83098 0.00410 -0.00030 0.01961 0.01935 1.85033 A40 1.89121 -0.00740 -0.00001 -0.00910 -0.00933 1.88188 A41 1.90201 -0.00263 0.00152 -0.03390 -0.03211 1.86989 A42 1.92803 -0.00196 -0.00042 0.01512 0.01433 1.94236 A43 2.00522 0.00962 -0.00196 0.03363 0.03143 2.03665 A44 1.87216 0.00097 -0.00037 0.00444 0.00416 1.87632 A45 1.84614 -0.00420 0.00068 -0.01982 -0.01886 1.82728 A46 1.90422 -0.00234 0.00070 -0.00286 -0.00282 1.90139 A47 1.73398 0.02792 0.00121 0.06590 0.06711 1.80110 A48 2.09385 0.00070 0.00026 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3.13960 D412 -1.83060 0.00010 0.00073 -0.00125 -0.00051 -1.83111 D413 0.30244 0.00046 -0.00040 0.01251 0.01211 0.31455 D414 2.33558 0.00054 -0.00079 0.01797 0.01717 2.35275 D415 1.31002 0.00031 0.00066 0.00233 0.00300 1.31302 D416 -2.84013 0.00068 -0.00046 0.01609 0.01562 -2.82451 D417 -0.80699 0.00076 -0.00086 0.02155 0.02068 -0.78631 D418 -1.88839 0.00044 -0.00225 0.01327 0.01102 -1.87737 D419 0.25299 0.00007 -0.00181 0.00841 0.00660 0.25959 D420 2.28285 0.00018 -0.00182 0.00763 0.00580 2.28865 D421 2.27157 0.00025 -0.00119 0.00158 0.00039 2.27196 D422 -1.87023 -0.00011 -0.00074 -0.00327 -0.00403 -1.87426 D423 0.15963 -0.00000 -0.00076 -0.00406 -0.00483 0.15480 D424 0.25701 -0.00001 -0.00097 -0.00177 -0.00272 0.25429 D425 2.39839 -0.00038 -0.00053 -0.00663 -0.00714 2.39125 D426 -1.85493 -0.00027 -0.00054 -0.00742 -0.00794 -1.86287 D427 0.18897 -0.00033 -0.00164 -0.00669 -0.00833 0.18064 D428 -2.97492 0.00093 0.00019 0.01666 0.01686 -2.95806 D429 -1.98083 -0.00042 -0.00207 -0.00266 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0.00041 2.00448 D448 0.90068 0.00011 -0.00016 0.00148 0.00133 0.90201 D449 3.01469 -0.00048 0.00013 -0.00495 -0.00482 3.00988 D450 -1.13612 -0.00041 0.00005 -0.00361 -0.00356 -1.13968 Item Value Threshold Converged? Maximum Force 0.027917 0.002500 NO RMS Force 0.001709 0.001667 NO Maximum Displacement 2.127815 0.010000 NO RMS Displacement 0.258665 0.006667 NO Predicted change in Energy=-1.169590D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 31 23:51:04 2025, MaxMem= 4026531840 cpu: 6.7 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.675264 6.327705 18.201287 2 1 0 22.304061 5.526400 18.220616 3 6 0 21.528428 6.961362 19.511748 4 1 0 20.456382 7.143617 19.642611 5 6 0 22.050711 5.981502 20.601175 6 1 0 23.145472 5.932806 20.498374 7 1 0 21.838516 6.419155 21.580776 8 6 0 21.523231 4.589278 20.427141 9 7 0 22.127419 3.768816 19.486810 10 6 0 21.406493 2.651128 19.519407 11 1 0 21.618212 1.776454 18.922260 12 7 0 20.380430 2.673465 20.415521 13 6 0 20.458829 3.924017 20.987322 14 1 0 19.763299 4.245593 21.748607 15 6 0 22.211329 8.330538 19.628731 16 8 0 22.250161 8.967779 20.677358 17 7 0 13.172266 2.975078 26.454702 18 1 0 13.703101 3.035762 27.316771 19 6 0 13.952941 2.514590 25.304680 20 1 0 14.194309 3.357054 24.650779 21 6 0 15.225395 1.813554 25.829762 22 1 0 14.898357 1.012863 26.503879 23 1 0 15.787493 1.348489 25.014926 24 16 0 16.371282 2.832356 26.838401 25 6 0 13.183287 1.502928 24.429283 26 8 0 13.387758 1.453355 23.220525 27 7 0 12.028748 3.585855 19.905614 28 1 0 12.669097 4.356192 20.056244 29 6 0 12.258901 2.772894 18.720740 30 1 0 11.469231 2.938064 17.979372 31 6 0 13.640151 3.095739 18.130395 32 1 0 14.420571 2.791945 18.833683 33 1 0 13.774724 2.532182 17.203501 34 16 0 13.839290 4.900214 17.823847 35 6 0 12.209766 1.264415 19.031211 36 8 0 11.697706 0.486515 18.215136 37 7 0 12.819172 0.891958 20.179766 38 1 0 13.060521 1.601486 20.875375 39 6 0 12.763483 -0.495705 20.644750 40 1 0 12.841161 -1.128575 19.758417 41 6 0 13.907658 -0.841800 21.620813 42 1 0 13.766386 -0.268423 22.541834 43 1 0 13.777357 -1.900446 21.880237 44 6 0 15.300016 -0.630060 21.090900 45 7 0 15.922944 -1.547977 20.264684 46 6 0 17.120447 -1.022322 20.043615 47 1 0 17.890578 -1.488250 19.445615 48 7 0 17.343540 0.171497 20.692614 49 6 0 16.166725 0.409748 21.348862 50 1 0 16.013145 1.297126 21.943535 51 6 0 11.354531 -0.668393 21.261583 52 8 0 11.082862 -0.507081 22.455655 53 26 0 18.947467 1.315162 20.647254 54 6 0 20.751711 -0.964044 18.794418 55 6 0 20.219407 0.054736 23.497036 56 6 0 17.182222 3.670935 22.452325 57 6 0 17.646733 2.587927 17.756465 58 7 0 20.226621 -0.126205 21.059175 59 6 0 20.890230 -0.969794 20.180368 60 6 0 21.734878 -1.907581 20.902128 61 6 0 21.577788 -1.614716 22.228138 62 6 0 20.632022 -0.513007 22.318517 63 6 0 22.280126 -2.254731 23.388007 64 6 0 22.647254 -2.952684 20.323913 65 6 0 24.056011 -2.431370 19.929777 66 6 0 25.222761 -3.160147 20.665359 67 8 0 26.367077 -2.993873 20.152964 68 8 0 24.950953 -3.804884 21.721083 69 7 0 18.725290 1.780559 22.607299 70 6 0 19.327031 1.130838 23.638285 71 6 0 18.953940 1.717233 24.900274 72 6 0 18.084544 2.751611 24.607957 73 6 0 17.952719 2.776111 23.166470 74 6 0 19.461107 1.240012 26.234473 75 6 0 17.416666 3.717902 25.540246 76 6 0 18.382297 4.631735 26.309201 77 7 0 17.653971 2.859210 20.186938 78 6 0 17.040645 3.705843 21.057804 79 6 0 16.215292 4.650134 20.353766 80 6 0 16.350694 4.357647 19.011180 81 6 0 17.248685 3.218482 18.934934 82 6 0 15.371158 5.694779 21.030383 83 6 0 15.717662 5.023826 17.825210 84 6 0 16.080384 6.507332 17.655085 85 7 0 19.143523 0.864352 18.655907 86 6 0 18.513078 1.507743 17.626647 87 6 0 18.913382 0.928273 16.356014 88 6 0 19.808472 -0.073435 16.634825 89 6 0 19.933173 -0.090224 18.085471 90 6 0 18.406677 1.389365 15.019319 91 6 0 20.529245 -0.979039 15.677337 92 6 0 20.002287 -2.433917 15.596489 93 6 0 20.921217 -3.518358 16.252014 94 8 0 21.886596 -3.100556 16.951989 95 8 0 20.568926 -4.695105 15.985023 96 1 0 17.315911 1.279498 14.936023 97 1 0 18.634428 2.449900 14.833583 98 1 0 18.854792 0.809265 14.206254 99 1 0 14.720104 5.239524 21.789368 100 1 0 15.984875 6.450034 21.542469 101 1 0 14.728301 6.218185 20.317070 102 1 0 19.516415 0.145467 26.266997 103 1 0 20.473634 1.614579 26.447820 104 1 0 18.806748 1.555506 27.052239 105 1 0 22.725400 -1.495610 24.047192 106 1 0 21.595604 -2.854820 24.007933 107 1 0 23.093930 -2.898605 23.034571 108 1 0 19.011235 -2.514459 16.062159 109 1 0 19.859669 -2.720386 14.545285 110 1 0 15.758484 7.100959 18.516375 111 1 0 17.167919 6.599237 17.562494 112 1 0 15.612107 6.927960 16.754296 113 1 0 19.061048 4.056636 26.945383 114 1 0 18.987715 5.189271 25.587407 115 1 0 17.839646 5.349007 26.939889 116 1 0 24.199334 -2.498191 18.846696 117 1 0 24.154114 -1.369858 20.197962 118 1 0 20.486499 -0.521195 14.678785 119 1 0 21.586401 -1.050596 15.960331 120 1 0 22.831528 -3.711945 21.088602 121 1 0 22.179710 -3.442312 19.462729 122 1 0 17.249359 2.982174 16.827151 123 1 0 16.633198 4.422881 23.011142 124 1 0 20.640143 -0.365665 24.404511 125 1 0 21.309270 -1.703183 18.213354 126 1 0 16.031224 4.505806 16.918065 127 1 0 16.739986 4.367483 24.979393 128 6 0 20.583253 6.197921 17.371772 129 8 0 19.588462 6.909690 17.467304 130 6 0 20.740220 5.151084 16.279394 131 1 0 21.269913 5.581218 15.418560 132 1 0 21.294654 4.277292 16.634137 133 1 0 19.746528 4.838277 15.953604 134 7 0 22.784560 8.787085 18.474542 135 1 0 22.658053 8.263401 17.620975 136 1 0 23.176075 9.716369 18.459189 137 6 0 12.158013 3.887198 26.290769 138 8 0 11.697590 4.186574 25.198136 139 6 0 11.588414 4.458176 27.585159 140 1 0 10.621122 3.984661 27.790002 141 1 0 12.238642 4.306355 28.453229 142 1 0 11.409446 5.527991 27.448079 143 7 0 12.395130 0.624852 25.097057 144 1 0 12.044074 -0.213720 24.630683 145 1 0 12.257581 0.728594 26.089800 146 6 0 10.852913 3.550818 20.591661 147 8 0 9.962146 2.737641 20.348045 148 6 0 10.711583 4.591785 21.693772 149 1 0 10.422868 4.086943 22.619320 150 1 0 11.623799 5.161611 21.887036 151 1 0 9.902539 5.281378 21.423750 152 7 0 10.399840 -0.978491 20.336285 153 1 0 10.633495 -0.768153 19.365872 154 1 0 9.441866 -0.825556 20.626383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243547 0.0158181 0.0151971 Leave Link 202 at Mon Mar 31 23:51:04 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18601.4484433340 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Mon Mar 31 23:51:04 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74253 LenP2D= 214162. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.26D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1300 1285 1293 1299 1300 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Mon Mar 31 23:51:07 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 31 23:51:07 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.087337 0.125849 -0.103127 Rot= 0.999998 -0.001332 0.001374 0.000309 Ang= -0.22 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.91663922583 Leave Link 401 at Mon Mar 31 23:51:18 2025, MaxMem= 4026531840 cpu: 185.9 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.42244514703 DIIS: error= 1.09D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.42244514703 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-01 BMatP= 1.94D-01 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.58D-03 MaxDP=1.99D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-03 CP: 1.00D+00 E= -4816.93415948697 Delta-E= 2.488285660052 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.47D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4819.42244514703 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 4.47D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.38D+00 BMatP= 1.94D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.954D+00 0.459D-01 Coeff: 0.954D+00 0.459D-01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.11D-04 MaxDP=1.39D-01 DE= 2.49D+00 OVMax= 4.75D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.96D-04 CP: 9.96D-01 9.46D-02 E= -4819.27018086142 Delta-E= -2.336021374449 Rises=F Damp=F DIIS: error= 2.99D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -4819.42244514703 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 2.99D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.39D-01 BMatP= 1.94D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D+00 0.118D+00 0.373D+00 Coeff: 0.509D+00 0.118D+00 0.373D+00 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=9.41D-04 MaxDP=3.66D-01 DE=-2.34D+00 OVMax= 4.91D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 7.81D-04 CP: 9.95D-01 2.40D-01 4.06D-01 E= -4818.60995024926 Delta-E= 0.660230612160 Rises=F Damp=F DIIS: error= 4.71D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -4819.42244514703 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 4.71D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D+00 BMatP= 1.94D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D+00 0.624D-01 0.478D+00 0.212D+00 Coeff: 0.247D+00 0.624D-01 0.478D+00 0.212D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.63D-04 MaxDP=2.72D-01 DE= 6.60D-01 OVMax= 3.68D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 5.12D-04 CP: 9.95D-01 2.10D-01 4.64D-01 4.67D-01 E= -4819.54786482046 Delta-E= -0.937914571201 Rises=F Damp=F DIIS: error= 1.55D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4819.54786482046 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.55D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-01 BMatP= 1.94D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00 0.467D-01 0.366D+00 0.175D+00 0.284D+00 Coeff: 0.128D+00 0.467D-01 0.366D+00 0.175D+00 0.284D+00 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.55D-04 MaxDP=1.08D-01 DE=-9.38D-01 OVMax= 5.33D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 4.14D-04 CP: 9.96D-01 1.65D-01 5.99D-01 2.56D-01 9.82D-02 E= -4819.64933545462 Delta-E= -0.101470634156 Rises=F Damp=F DIIS: error= 1.44D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4819.64933545462 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.93D-02 BMatP= 1.81D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-01 0.213D-01 0.188D+00 0.100D+00 0.284D+00 0.345D+00 Coeff: 0.607D-01 0.213D-01 0.188D+00 0.100D+00 0.284D+00 0.345D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.23D-04 MaxDP=1.97D-01 DE=-1.01D-01 OVMax= 7.59D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 5.73D-04 CP: 9.93D-01 2.04D-01 9.13D-01 2.44D-01 1.72D-01 CP: -2.77D-01 E= -4818.71224698119 Delta-E= 0.937088473431 Rises=F Damp=F DIIS: error= 4.72D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4819.64933545462 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 4.72D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.37D-01 BMatP= 8.93D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-01 0.443D-02 0.369D-01 0.778D-01 0.296D+00 0.422D+00 Coeff-Com: 0.126D+00 Coeff: 0.365D-01 0.443D-02 0.369D-01 0.778D-01 0.296D+00 0.422D+00 Coeff: 0.126D+00 Gap= -0.034 Goal= None Shift= 0.000 RMSDP=8.29D-04 MaxDP=2.11D-01 DE= 9.37D-01 OVMax= 5.97D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 2.36D-04 CP: 9.96D-01 2.12D-01 4.13D-01 5.27D-01 4.99D-01 CP: 3.43D-01 -1.96D-03 E= -4819.65555023785 Delta-E= -0.943303256667 Rises=F Damp=F DIIS: error= 1.23D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.65555023785 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.23D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-01 BMatP= 8.93D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.288D-02 0.497D-01-0.490D-01 0.152D+00 0.315D+00 Coeff-Com: 0.788D-01 0.438D+00 Coeff: 0.185D-01-0.288D-02 0.497D-01-0.490D-01 0.152D+00 0.315D+00 Coeff: 0.788D-01 0.438D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=3.81D-02 DE=-9.43D-01 OVMax= 2.13D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 1.37D-04 CP: 9.96D-01 1.75D-01 4.75D-01 3.67D-01 3.98D-01 CP: 5.74D-01 -5.00D-02 6.82D-01 E= -4819.74441672082 Delta-E= -0.088866482962 Rises=F Damp=F DIIS: error= 6.68D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.74441672082 IErMin= 9 ErrMin= 6.68D-03 ErrMax= 6.68D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-02 BMatP= 8.93D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02-0.155D-02 0.766D-01-0.496D-01 0.835D-01 0.134D+00 Coeff-Com: 0.428D-01 0.163D+00 0.549D+00 Coeff: 0.203D-02-0.155D-02 0.766D-01-0.496D-01 0.835D-01 0.134D+00 Coeff: 0.428D-01 0.163D+00 0.549D+00 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=2.24D-02 DE=-8.89D-02 OVMax= 9.01D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 9.97D-01 1.77D-01 4.69D-01 3.79D-01 3.76D-01 CP: 4.63D-01 -1.23D-02 9.72D-01 4.73D-01 E= -4819.73446198160 Delta-E= 0.009954739220 Rises=F Damp=F DIIS: error= 6.33D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4819.74441672082 IErMin=10 ErrMin= 6.33D-03 ErrMax= 6.33D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.35D-02 BMatP= 2.85D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02 0.335D-02 0.107D+00-0.231D-01 0.656D-01 0.643D-01 Coeff-Com: 0.190D-02-0.129D+00 0.473D+00 0.443D+00 Coeff: -0.469D-02 0.335D-02 0.107D+00-0.231D-01 0.656D-01 0.643D-01 Coeff: 0.190D-02-0.129D+00 0.473D+00 0.443D+00 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=2.44D-04 MaxDP=3.67D-02 DE= 9.95D-03 OVMax= 2.69D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 9.84D-05 CP: 9.97D-01 1.54D-01 6.03D-01 2.51D-01 2.66D-01 CP: 2.51D-01 3.27D-02 7.13D-01 1.17D+00 1.44D+00 E= -4819.74414533334 Delta-E= -0.009683351745 Rises=F Damp=F DIIS: error= 6.05D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4819.74441672082 IErMin=11 ErrMin= 6.05D-03 ErrMax= 6.05D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-02 BMatP= 2.85D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-02 0.657D-03 0.640D-01-0.204D-01 0.739D-01 0.981D-01 Coeff-Com: -0.233D-01-0.108D+00 0.330D+00 0.319D+00 0.271D+00 Coeff: -0.526D-02 0.657D-03 0.640D-01-0.204D-01 0.739D-01 0.981D-01 Coeff: -0.233D-01-0.108D+00 0.330D+00 0.319D+00 0.271D+00 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=1.95D-02 DE=-9.68D-03 OVMax= 1.25D-01 Cycle 12 Pass 1 IDiag 1: RMSU= 3.95D-05 CP: 9.97D-01 1.50D-01 5.90D-01 2.40D-01 2.65D-01 CP: 4.70D-01 -4.76D-02 6.25D-01 1.02D+00 8.85D-01 CP: 5.26D-01 E= -4819.76412479903 Delta-E= -0.019979465687 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.76412479903 IErMin=12 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-03 BMatP= 1.60D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.166D-03 0.768D-02-0.244D-02 0.456D-01 0.135D-01 Coeff-Com: -0.283D-02-0.104D+00 0.203D+00 0.190D+00-0.441D-01 0.695D+00 Coeff: -0.211D-02 0.166D-03 0.768D-02-0.244D-02 0.456D-01 0.135D-01 Coeff: -0.283D-02-0.104D+00 0.203D+00 0.190D+00-0.441D-01 0.695D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=1.50D-02 DE=-2.00D-02 OVMax= 1.08D-01 Cycle 13 Pass 1 IDiag 1: RMSU= 2.94D-05 CP: 9.97D-01 1.61D-01 5.30D-01 2.99D-01 3.67D-01 CP: 4.29D-01 -3.24D-02 7.67D-01 9.43D-01 1.00D+00 CP: 3.48D-01 1.73D-01 E= -4819.76257346092 Delta-E= 0.001551338108 Rises=F Damp=F DIIS: error= 3.33D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4819.76412479903 IErMin=12 ErrMin= 1.43D-03 ErrMax= 3.33D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.10D-03 BMatP= 1.94D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-03 0.255D-03 0.137D-02 0.569D-03 0.261D-01 0.903D-02 Coeff-Com: -0.120D-02-0.645D-01 0.112D+00 0.583D-01-0.107D+00 0.657D+00 Coeff-Com: 0.309D+00 Coeff: -0.534D-03 0.255D-03 0.137D-02 0.569D-03 0.261D-01 0.903D-02 Coeff: -0.120D-02-0.645D-01 0.112D+00 0.583D-01-0.107D+00 0.657D+00 Coeff: 0.309D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.97D-05 MaxDP=7.92D-03 DE= 1.55D-03 OVMax= 5.78D-02 Cycle 14 Pass 1 IDiag 1: RMSU= 8.98D-06 CP: 9.97D-01 1.57D-01 5.46D-01 2.78D-01 3.40D-01 CP: 4.79D-01 -4.59D-02 6.96D-01 9.76D-01 8.66D-01 CP: 3.10D-01 7.34D-01 5.93D-01 E= -4819.76617338241 Delta-E= -0.003599921485 Rises=F Damp=F DIIS: error= 8.77D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.76617338241 IErMin=14 ErrMin= 8.77D-04 ErrMax= 8.77D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-04 BMatP= 1.94D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-03 0.195D-03 0.800D-03 0.863D-03 0.605D-02 0.873D-02 Coeff-Com: 0.358D-04-0.111D-01 0.360D-01-0.395D-01-0.710D-01 0.341D+00 Coeff-Com: 0.117D+00 0.611D+00 Coeff: -0.374D-03 0.195D-03 0.800D-03 0.863D-03 0.605D-02 0.873D-02 Coeff: 0.358D-04-0.111D-01 0.360D-01-0.395D-01-0.710D-01 0.341D+00 Coeff: 0.117D+00 0.611D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=3.71D-03 DE=-3.60D-03 OVMax= 2.22D-02 Cycle 15 Pass 1 IDiag 1: RMSU= 6.92D-06 CP: 9.97D-01 1.55D-01 5.56D-01 2.69D-01 3.27D-01 CP: 5.02D-01 -5.13D-02 6.62D-01 9.97D-01 7.92D-01 CP: 2.89D-01 8.99D-01 6.73D-01 9.00D-01 E= -4819.76659948461 Delta-E= -0.000426102208 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.76659948461 IErMin=15 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-05 BMatP= 3.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.300D-04-0.458D-03 0.507D-03-0.744D-05 0.526D-02 Coeff-Com: 0.432D-03 0.253D-02 0.149D-01-0.429D-01-0.292D-01 0.165D+00 Coeff-Com: 0.303D-01 0.488D+00 0.366D+00 Coeff: -0.153D-03 0.300D-04-0.458D-03 0.507D-03-0.744D-05 0.526D-02 Coeff: 0.432D-03 0.253D-02 0.149D-01-0.429D-01-0.292D-01 0.165D+00 Coeff: 0.303D-01 0.488D+00 0.366D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=5.85D-04 DE=-4.26D-04 OVMax= 3.77D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 9.97D-01 1.54D-01 5.56D-01 2.68D-01 3.27D-01 CP: 5.05D-01 -5.21D-02 6.59D-01 1.00D+00 7.78D-01 CP: 2.86D-01 9.49D-01 6.81D-01 1.20D+00 8.58D-01 E= -4819.76660483646 Delta-E= -0.000005351845 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.76660483646 IErMin=15 ErrMin= 1.57D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.12D-05 BMatP= 2.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-04-0.131D-05-0.683D-03 0.362D-03-0.117D-02 0.143D-02 Coeff-Com: 0.347D-03-0.144D-02 0.117D-01-0.154D-01 0.108D-02 0.643D-01 Coeff-Com: 0.783D-02 0.239D+00 0.221D+00 0.472D+00 Coeff: -0.280D-04-0.131D-05-0.683D-03 0.362D-03-0.117D-02 0.143D-02 Coeff: 0.347D-03-0.144D-02 0.117D-01-0.154D-01 0.108D-02 0.643D-01 Coeff: 0.783D-02 0.239D+00 0.221D+00 0.472D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=6.43D-04 DE=-5.35D-06 OVMax= 4.68D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 9.97D-01 1.55D-01 5.57D-01 2.68D-01 3.26D-01 CP: 4.99D-01 -5.03D-02 6.65D-01 1.01D+00 8.03D-01 CP: 2.96D-01 9.39D-01 7.24D-01 1.28D+00 1.15D+00 CP: 1.05D+00 E= -4819.76662986626 Delta-E= -0.000025029800 Rises=F Damp=F DIIS: error= 8.95D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.76662986626 IErMin=17 ErrMin= 8.95D-05 ErrMax= 8.95D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.74D-06 BMatP= 2.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-04 0.222D-05-0.533D-03 0.269D-03-0.129D-02-0.865D-03 Coeff-Com: 0.416D-04-0.485D-02 0.871D-02 0.105D-01 0.140D-01-0.104D-01 Coeff-Com: 0.648D-03-0.289D-01-0.734D-01 0.364D+00 0.721D+00 Coeff: 0.511D-04 0.222D-05-0.533D-03 0.269D-03-0.129D-02-0.865D-03 Coeff: 0.416D-04-0.485D-02 0.871D-02 0.105D-01 0.140D-01-0.104D-01 Coeff: 0.648D-03-0.289D-01-0.734D-01 0.364D+00 0.721D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=8.53D-04 DE=-2.50D-05 OVMax= 4.35D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 9.97D-01 1.54D-01 5.58D-01 2.67D-01 3.25D-01 CP: 4.95D-01 -4.85D-02 6.67D-01 1.02D+00 8.26D-01 CP: 3.03D-01 9.48D-01 7.91D-01 1.47D+00 1.46D+00 CP: 1.73D+00 1.71D+00 E= -4819.76662864296 Delta-E= 0.000001223303 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -4819.76662986626 IErMin=17 ErrMin= 8.95D-05 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.78D-06 BMatP= 4.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.713D-04-0.357D-04-0.696D-03 0.510D-04-0.989D-03-0.104D-02 Coeff-Com: -0.394D-04-0.257D-02 0.708D-02 0.152D-01 0.699D-02-0.257D-01 Coeff-Com: -0.116D-02-0.107D+00-0.183D+00 0.199D+00 0.670D+00 0.424D+00 Coeff: 0.713D-04-0.357D-04-0.696D-03 0.510D-04-0.989D-03-0.104D-02 Coeff: -0.394D-04-0.257D-02 0.708D-02 0.152D-01 0.699D-02-0.257D-01 Coeff: -0.116D-02-0.107D+00-0.183D+00 0.199D+00 0.670D+00 0.424D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=6.41D-04 DE= 1.22D-06 OVMax= 3.32D-03 Cycle 19 Pass 1 IDiag 1: RMSU= 8.50D-07 CP: 9.97D-01 1.54D-01 5.60D-01 2.66D-01 3.23D-01 CP: 4.97D-01 -4.82D-02 6.64D-01 1.02D+00 8.28D-01 CP: 3.04D-01 9.78D-01 8.30D-01 1.62D+00 1.70D+00 CP: 2.12D+00 2.40D+00 1.26D+00 E= -4819.76661922457 Delta-E= 0.000009418382 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -4819.76662986626 IErMin=17 ErrMin= 8.95D-05 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-05 BMatP= 4.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-04-0.543D-04-0.810D-03-0.166D-04-0.626D-03-0.113D-02 Coeff-Com: -0.973D-05-0.146D-02 0.877D-02 0.125D-01 0.226D-03-0.113D-01 Coeff-Com: 0.417D-02-0.713D-01-0.151D+00 0.164D+00 0.498D+00 0.254D+00 Coeff-Com: 0.296D+00 Coeff: 0.598D-04-0.543D-04-0.810D-03-0.166D-04-0.626D-03-0.113D-02 Coeff: -0.973D-05-0.146D-02 0.877D-02 0.125D-01 0.226D-03-0.113D-01 Coeff: 0.417D-02-0.713D-01-0.151D+00 0.164D+00 0.498D+00 0.254D+00 Coeff: 0.296D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.08D-04 DE= 9.42D-06 OVMax= 8.34D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 9.97D-01 1.54D-01 5.60D-01 2.66D-01 3.23D-01 CP: 4.98D-01 -4.83D-02 6.63D-01 1.02D+00 8.25D-01 CP: 3.01D-01 9.86D-01 8.40D-01 1.65D+00 1.75D+00 CP: 2.22D+00 2.52D+00 1.38D+00 1.08D+00 E= -4819.76662339573 Delta-E= -0.000004171154 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 20 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -4819.76662986626 IErMin=17 ErrMin= 8.95D-05 ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-05 BMatP= 4.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-04-0.584D-04-0.823D-03-0.301D-04-0.321D-03-0.198D-02 Coeff-Com: 0.172D-04-0.133D-02 0.981D-02 0.111D-01-0.135D-02-0.631D-02 Coeff-Com: 0.879D-02-0.299D-01-0.982D-01 0.144D+00 0.309D+00-0.203D+00 Coeff-Com: -0.463D+00 0.132D+01 Coeff: 0.551D-04-0.584D-04-0.823D-03-0.301D-04-0.321D-03-0.198D-02 Coeff: 0.172D-04-0.133D-02 0.981D-02 0.111D-01-0.135D-02-0.631D-02 Coeff: 0.879D-02-0.299D-01-0.982D-01 0.144D+00 0.309D+00-0.203D+00 Coeff: -0.463D+00 0.132D+01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=5.20D-04 DE=-4.17D-06 OVMax= 2.49D-03 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.76662984934 Delta-E= -0.000006453607 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 21 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -4819.76662986626 IErMin=16 ErrMin= 8.95D-05 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-05 BMatP= 4.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-04-0.453D-03 0.122D-04 0.101D-03-0.260D-02 0.168D-04 Coeff-Com: -0.171D-02 0.714D-02 0.664D-02 0.217D-02-0.645D-02 0.121D-01 Coeff-Com: 0.389D-01 0.637D-02 0.622D-01-0.107D-01-0.797D+00-0.208D+01 Coeff-Com: 0.199D+01 0.177D+01 Coeff: 0.390D-04-0.453D-03 0.122D-04 0.101D-03-0.260D-02 0.168D-04 Coeff: -0.171D-02 0.714D-02 0.664D-02 0.217D-02-0.645D-02 0.121D-01 Coeff: 0.389D-01 0.637D-02 0.622D-01-0.107D-01-0.797D+00-0.208D+01 Coeff: 0.199D+01 0.177D+01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.43D-06 MaxDP=1.65D-03 DE=-6.45D-06 OVMax= 7.97D-03 Cycle 22 Pass 1 IDiag 1: RMSU= 7.43D-06 CP: 1.00D+00 E= -4819.76664286878 Delta-E= -0.000013019446 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664286878 IErMin=20 ErrMin= 5.13D-05 ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-06 BMatP= 4.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.176D-03 0.156D-03-0.138D-02 0.172D-04-0.121D-02 Coeff-Com: 0.238D-02 0.268D-02 0.333D-02-0.775D-02 0.872D-02 0.372D-01 Coeff-Com: 0.232D-01-0.178D-01-0.114D+00-0.511D+00-0.173D+01 0.858D+00 Coeff-Com: 0.184D+01 0.601D+00 Coeff: 0.208D-04-0.176D-03 0.156D-03-0.138D-02 0.172D-04-0.121D-02 Coeff: 0.238D-02 0.268D-02 0.333D-02-0.775D-02 0.872D-02 0.372D-01 Coeff: 0.232D-01-0.178D-01-0.114D+00-0.511D+00-0.173D+01 0.858D+00 Coeff: 0.184D+01 0.601D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=1.13D-03 DE=-1.30D-05 OVMax= 5.55D-03 Cycle 23 Pass 1 IDiag 1: RMSU= 9.20D-07 CP: 1.00D+00 1.68D+00 E= -4819.76664603055 Delta-E= -0.000003161767 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664603055 IErMin=20 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.88D-08 BMatP= 2.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-05 0.263D-04 0.540D-04-0.250D-03-0.876D-04-0.753D-03 Coeff-Com: -0.599D-03 0.154D-02-0.578D-02 0.415D-02 0.195D-01 0.125D-01 Coeff-Com: -0.477D-01-0.122D+00-0.119D+00-0.798D+00 0.188D+00 0.866D+00 Coeff-Com: 0.459D+00 0.543D+00 Coeff: 0.606D-05 0.263D-04 0.540D-04-0.250D-03-0.876D-04-0.753D-03 Coeff: -0.599D-03 0.154D-02-0.578D-02 0.415D-02 0.195D-01 0.125D-01 Coeff: -0.477D-01-0.122D+00-0.119D+00-0.798D+00 0.188D+00 0.866D+00 Coeff: 0.459D+00 0.543D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=5.50D-04 DE=-3.16D-06 OVMax= 2.74D-03 Cycle 24 Pass 1 IDiag 1: RMSU= 5.06D-07 CP: 1.00D+00 2.01D+00 1.15D+00 E= -4819.76664635574 Delta-E= -0.000000325195 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664635574 IErMin=19 ErrMin= 1.00D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-07 BMatP= 8.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-05 0.400D-04-0.495D-04 0.959D-04-0.710D-03-0.793D-03 Coeff-Com: 0.139D-04-0.199D-02 0.285D-02 0.733D-02 0.407D-02-0.307D-01 Coeff-Com: -0.889D-01 0.461D-02-0.309D+00 0.218D+00 0.178D+00 0.129D+00 Coeff-Com: 0.404D+00 0.483D+00 Coeff: 0.167D-05 0.400D-04-0.495D-04 0.959D-04-0.710D-03-0.793D-03 Coeff: 0.139D-04-0.199D-02 0.285D-02 0.733D-02 0.407D-02-0.307D-01 Coeff: -0.889D-01 0.461D-02-0.309D+00 0.218D+00 0.178D+00 0.129D+00 Coeff: 0.404D+00 0.483D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=8.14D-05 DE=-3.25D-07 OVMax= 4.33D-04 Cycle 25 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 2.06D+00 1.28D+00 1.14D+00 E= -4819.76664643258 Delta-E= -0.000000076834 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664643258 IErMin=18 ErrMin= 1.00D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.79D-08 BMatP= 8.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.722D-04-0.888D-05 0.128D-03-0.317D-03-0.696D-03-0.835D-03 Coeff-Com: 0.168D-02 0.142D-02 0.202D-02 0.548D-02-0.124D-01-0.583D-01 Coeff-Com: 0.331D-01 0.132D-01 0.311D+00-0.274D+00-0.168D+00 0.622D-01 Coeff-Com: 0.256D+00 0.828D+00 Coeff: 0.722D-04-0.888D-05 0.128D-03-0.317D-03-0.696D-03-0.835D-03 Coeff: 0.168D-02 0.142D-02 0.202D-02 0.548D-02-0.124D-01-0.583D-01 Coeff: 0.331D-01 0.132D-01 0.311D+00-0.274D+00-0.168D+00 0.622D-01 Coeff: 0.256D+00 0.828D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=1.70D-04 DE=-7.68D-08 OVMax= 8.87D-04 Cycle 26 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 2.16D+00 1.43D+00 1.61D+00 1.88D+00 E= -4819.76664651953 Delta-E= -0.000000086948 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664651953 IErMin=17 ErrMin= 1.00D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.40D-08 BMatP= 7.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-04 0.898D-04-0.282D-03-0.253D-03-0.366D-03 0.125D-02 Coeff-Com: -0.983D-04-0.119D-02 0.494D-02-0.375D-03-0.186D-01 0.305D-01 Coeff-Com: 0.123D+00 0.202D+00-0.288D+00-0.221D+00-0.143D+00-0.687D-01 Coeff-Com: 0.581D+00 0.799D+00 Coeff: -0.607D-04 0.898D-04-0.282D-03-0.253D-03-0.366D-03 0.125D-02 Coeff: -0.983D-04-0.119D-02 0.494D-02-0.375D-03-0.186D-01 0.305D-01 Coeff: 0.123D+00 0.202D+00-0.288D+00-0.221D+00-0.143D+00-0.687D-01 Coeff: 0.581D+00 0.799D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.65D-07 MaxDP=1.29D-04 DE=-8.69D-08 OVMax= 7.19D-04 Cycle 27 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 2.23D+00 1.62D+00 2.10D+00 2.93D+00 CP: 1.61D+00 E= -4819.76664659795 Delta-E= -0.000000078428 Rises=F Damp=F DIIS: error= 4.46D-06 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664659795 IErMin=20 ErrMin= 4.46D-06 ErrMax= 4.46D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-08 BMatP= 5.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-04-0.247D-03-0.286D-03-0.113D-03 0.112D-02-0.357D-04 Coeff-Com: 0.385D-02 0.655D-02-0.164D-02-0.856D-02-0.103D-01 0.134D-01 Coeff-Com: 0.353D-01 0.425D-02-0.649D-01-0.119D+00-0.183D+00-0.732D-01 Coeff-Com: 0.515D+00 0.882D+00 Coeff: 0.747D-04-0.247D-03-0.286D-03-0.113D-03 0.112D-02-0.357D-04 Coeff: 0.385D-02 0.655D-02-0.164D-02-0.856D-02-0.103D-01 0.134D-01 Coeff: 0.353D-01 0.425D-02-0.649D-01-0.119D+00-0.183D+00-0.732D-01 Coeff: 0.515D+00 0.882D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.10D-07 MaxDP=1.22D-04 DE=-7.84D-08 OVMax= 6.61D-04 Cycle 28 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 2.30D+00 1.75D+00 2.60D+00 3.00D+00 CP: 2.54D+00 1.23D+00 E= -4819.76664663186 Delta-E= -0.000000033906 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664663186 IErMin=20 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-09 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-04-0.870D-04 0.220D-04 0.695D-03 0.164D-04 0.301D-02 Coeff-Com: 0.361D-02 0.124D-02-0.752D-03-0.135D-01-0.185D-01-0.980D-03 Coeff-Com: 0.453D-01-0.118D-01-0.587D-01-0.108D+00-0.195D+00 0.104D+00 Coeff-Com: 0.689D+00 0.560D+00 Coeff: -0.675D-04-0.870D-04 0.220D-04 0.695D-03 0.164D-04 0.301D-02 Coeff: 0.361D-02 0.124D-02-0.752D-03-0.135D-01-0.185D-01-0.980D-03 Coeff: 0.453D-01-0.118D-01-0.587D-01-0.108D+00-0.195D+00 0.104D+00 Coeff: 0.689D+00 0.560D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=7.20D-05 DE=-3.39D-08 OVMax= 3.82D-04 Cycle 29 Pass 1 IDiag 1: RMSU= 5.18D-08 CP: 1.00D+00 2.34D+00 1.82D+00 2.75D+00 3.00D+00 CP: 2.94D+00 1.81D+00 1.37D+00 E= -4819.76664664068 Delta-E= -0.000000008826 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664664068 IErMin=20 ErrMin= 4.22D-07 ErrMax= 4.22D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-05 0.947D-06 0.102D-03-0.291D-04 0.107D-02 0.300D-03 Coeff-Com: 0.853D-03 0.662D-03-0.716D-02-0.238D-01 0.513D-02 0.249D-01 Coeff-Com: 0.774D-02-0.192D-02-0.139D-01-0.118D+00-0.106D+00 0.264D+00 Coeff-Com: 0.353D+00 0.612D+00 Coeff: -0.412D-05 0.947D-06 0.102D-03-0.291D-04 0.107D-02 0.300D-03 Coeff: 0.853D-03 0.662D-03-0.716D-02-0.238D-01 0.513D-02 0.249D-01 Coeff: 0.774D-02-0.192D-02-0.139D-01-0.118D+00-0.106D+00 0.264D+00 Coeff: 0.353D+00 0.612D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=4.14D-05 DE=-8.83D-09 OVMax= 2.08D-04 Cycle 30 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 1.00D+00 2.36D+00 1.85D+00 2.82D+00 3.00D+00 CP: 3.00D+00 1.96D+00 1.60D+00 1.15D+00 E= -4819.76664664377 Delta-E= -0.000000003085 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 30 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664664377 IErMin=20 ErrMin= 3.89D-07 ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-10 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-05-0.576D-04-0.757D-04 0.289D-03-0.405D-03 0.266D-03 Coeff-Com: 0.414D-03-0.371D-02-0.155D-01 0.150D-01 0.186D-02 0.455D-02 Coeff-Com: 0.120D-01 0.174D-01-0.357D-01-0.998D-01 0.538D-01 0.755D-01 Coeff-Com: 0.376D+00 0.599D+00 Coeff: 0.574D-05-0.576D-04-0.757D-04 0.289D-03-0.405D-03 0.266D-03 Coeff: 0.414D-03-0.371D-02-0.155D-01 0.150D-01 0.186D-02 0.455D-02 Coeff: 0.120D-01 0.174D-01-0.357D-01-0.998D-01 0.538D-01 0.755D-01 Coeff: 0.376D+00 0.599D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.70D-08 MaxDP=2.10D-05 DE=-3.09D-09 OVMax= 1.00D-04 Cycle 31 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 2.37D+00 1.85D+00 2.83D+00 3.00D+00 CP: 3.00D+00 2.02D+00 1.71D+00 1.28D+00 1.74D+00 E= -4819.76664664438 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 6.79D-07 at cycle 31 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664664438 IErMin=19 ErrMin= 3.89D-07 ErrMax= 6.79D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-10 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03-0.440D-04-0.612D-04-0.554D-03-0.102D-02-0.134D-03 Coeff-Com: -0.129D-02-0.499D-02 0.114D-01-0.379D-02 0.276D-02 0.123D-01 Coeff-Com: 0.173D-01 0.754D-02-0.387D-01-0.322D-01-0.141D+00-0.934D-01 Coeff-Com: 0.381D+00 0.885D+00 Coeff: -0.102D-03-0.440D-04-0.612D-04-0.554D-03-0.102D-02-0.134D-03 Coeff: -0.129D-02-0.499D-02 0.114D-01-0.379D-02 0.276D-02 0.123D-01 Coeff: 0.173D-01 0.754D-02-0.387D-01-0.322D-01-0.141D+00-0.934D-01 Coeff: 0.381D+00 0.885D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=2.70D-05 DE=-6.11D-10 OVMax= 1.32D-04 Cycle 32 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 2.39D+00 1.86D+00 2.88D+00 3.00D+00 CP: 3.00D+00 2.11D+00 1.88D+00 1.35D+00 2.87D+00 CP: 1.94D+00 E= -4819.76664664625 Delta-E= -0.000000001866 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 32 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664664625 IErMin=18 ErrMin= 3.89D-07 ErrMax= 6.33D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-10 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-04-0.533D-04-0.151D-03-0.158D-02-0.759D-03 0.110D-02 Coeff-Com: 0.658D-02 0.327D-02-0.748D-02-0.265D-02 0.370D-02 0.376D-02 Coeff-Com: 0.251D-01 0.778D-02-0.330D-01-0.183D+00-0.316D+00-0.356D-01 Coeff-Com: 0.715D+00 0.814D+00 Coeff: -0.266D-04-0.533D-04-0.151D-03-0.158D-02-0.759D-03 0.110D-02 Coeff: 0.658D-02 0.327D-02-0.748D-02-0.265D-02 0.370D-02 0.376D-02 Coeff: 0.251D-01 0.778D-02-0.330D-01-0.183D+00-0.316D+00-0.356D-01 Coeff: 0.715D+00 0.814D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=3.34D-05 DE=-1.87D-09 OVMax= 1.67D-04 Cycle 33 Pass 1 IDiag 1: RMSU= 3.48D-08 CP: 1.00D+00 2.40D+00 1.87D+00 2.93D+00 3.00D+00 CP: 3.00D+00 2.28D+00 2.07D+00 1.49D+00 3.00D+00 CP: 2.98D+00 1.87D+00 E= -4819.76664664494 Delta-E= 0.000000001306 Rises=F Damp=F DIIS: error= 4.33D-07 at cycle 33 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.76664664625 IErMin=17 ErrMin= 3.89D-07 ErrMax= 4.33D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.16D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-04 0.149D-03-0.136D-02-0.133D-02 0.285D-02 0.680D-02 Coeff-Com: 0.164D-03-0.710D-02-0.426D-02 0.235D-02 0.150D-02 0.240D-01 Coeff-Com: 0.772D-02-0.151D-01-0.858D-01-0.164D+00-0.112D+00 0.642D-01 Coeff-Com: 0.337D+00 0.945D+00 Coeff: 0.702D-04 0.149D-03-0.136D-02-0.133D-02 0.285D-02 0.680D-02 Coeff: 0.164D-03-0.710D-02-0.426D-02 0.235D-02 0.150D-02 0.240D-01 Coeff: 0.772D-02-0.151D-01-0.858D-01-0.164D+00-0.112D+00 0.642D-01 Coeff: 0.337D+00 0.945D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.26D-08 MaxDP=2.18D-05 DE= 1.31D-09 OVMax= 1.09D-04 Cycle 34 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 2.41D+00 1.89D+00 2.95D+00 3.00D+00 CP: 3.00D+00 2.43D+00 2.18D+00 1.58D+00 3.00D+00 CP: 3.00D+00 2.89D+00 1.80D+00 E= -4819.76664664575 Delta-E= -0.000000000804 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 34 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.76664664625 IErMin=20 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-11 BMatP= 8.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-03-0.747D-03-0.104D-02 0.283D-02 0.405D-02 0.141D-02 Coeff-Com: -0.633D-02-0.446D-02 0.159D-02 0.124D-02 0.208D-01 0.585D-02 Coeff-Com: -0.125D-01-0.298D-01-0.497D-01-0.344D-01-0.145D+00-0.494D-01 Coeff-Com: 0.702D+00 0.594D+00 Coeff: 0.208D-03-0.747D-03-0.104D-02 0.283D-02 0.405D-02 0.141D-02 Coeff: -0.633D-02-0.446D-02 0.159D-02 0.124D-02 0.208D-01 0.585D-02 Coeff: -0.125D-01-0.298D-01-0.497D-01-0.344D-01-0.145D+00-0.494D-01 Coeff: 0.702D+00 0.594D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=7.76D-06 DE=-8.04D-10 OVMax= 3.85D-05 Cycle 35 Pass 1 IDiag 1: RMSU= 5.84D-09 CP: 1.00D+00 2.42D+00 1.89D+00 2.96D+00 3.00D+00 CP: 3.00D+00 2.50D+00 2.22D+00 1.60D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.16D+00 1.52D+00 E= -4819.76664664649 Delta-E= -0.000000000749 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 35 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664664649 IErMin=20 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.90D-12 BMatP= 1.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-04 0.143D-03 0.818D-03-0.293D-02 0.109D-02 0.105D-02 Coeff-Com: -0.471D-03 0.991D-03-0.949D-03-0.384D-02-0.890D-02 0.861D-02 Coeff-Com: 0.355D-01 0.856D-01 0.995D-01-0.158D+00-0.268D+00 0.156D+00 Coeff-Com: 0.408D+00 0.646D+00 Coeff: 0.192D-04 0.143D-03 0.818D-03-0.293D-02 0.109D-02 0.105D-02 Coeff: -0.471D-03 0.991D-03-0.949D-03-0.384D-02-0.890D-02 0.861D-02 Coeff: 0.355D-01 0.856D-01 0.995D-01-0.158D+00-0.268D+00 0.156D+00 Coeff: 0.408D+00 0.646D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=3.36D-06 DE=-7.49D-10 OVMax= 1.56D-05 Cycle 36 Pass 1 IDiag 1: RMSU= 3.34D-09 CP: 1.00D+00 2.42D+00 1.89D+00 2.96D+00 3.00D+00 CP: 3.00D+00 2.50D+00 2.21D+00 1.57D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.05D+00 1.45D+00 1.00D+00 E= -4819.76664664702 Delta-E= -0.000000000524 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 36 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664664702 IErMin=20 ErrMin= 6.05D-08 ErrMax= 6.05D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.80D-12 BMatP= 5.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-04 0.108D-02-0.126D-02 0.254D-03-0.399D-05-0.544D-03 Coeff-Com: 0.108D-02-0.426D-03 0.135D-02-0.204D-02-0.594D-03 0.137D-01 Coeff-Com: 0.332D-01 0.346D-01-0.128D+00-0.168D+00 0.141D+00 0.286D+00 Coeff-Com: 0.371D+00 0.418D+00 Coeff: -0.342D-04 0.108D-02-0.126D-02 0.254D-03-0.399D-05-0.544D-03 Coeff: 0.108D-02-0.426D-03 0.135D-02-0.204D-02-0.594D-03 0.137D-01 Coeff: 0.332D-01 0.346D-01-0.128D+00-0.168D+00 0.141D+00 0.286D+00 Coeff: 0.371D+00 0.418D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=5.99D-06 DE=-5.24D-10 OVMax= 2.95D-05 Cycle 37 Pass 1 IDiag 1: RMSU= 2.22D-09 CP: 1.00D+00 2.42D+00 1.89D+00 2.97D+00 3.00D+00 CP: 3.00D+00 2.54D+00 2.24D+00 1.61D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.29D+00 1.72D+00 1.39D+00 CP: 7.94D-01 E= -4819.76664664709 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 37 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664664709 IErMin=20 ErrMin= 5.58D-08 ErrMax= 5.58D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-12 BMatP= 3.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.315D-03 0.972D-03-0.955D-03-0.939D-03-0.176D-03 Coeff-Com: -0.941D-03 0.457D-02 0.577D-02-0.496D-02-0.127D-01-0.244D-01 Coeff-Com: -0.769D-02 0.820D-02 0.132D-01 0.207D-01-0.996D-02-0.360D-01 Coeff-Com: 0.380D+00 0.665D+00 Coeff: -0.110D-03 0.315D-03 0.972D-03-0.955D-03-0.939D-03-0.176D-03 Coeff: -0.941D-03 0.457D-02 0.577D-02-0.496D-02-0.127D-01-0.244D-01 Coeff: -0.769D-02 0.820D-02 0.132D-01 0.207D-01-0.996D-02-0.360D-01 Coeff: 0.380D+00 0.665D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.48D-09 MaxDP=1.02D-06 DE=-7.28D-11 OVMax= 4.67D-06 Cycle 38 Pass 1 IDiag 1: RMSU= 1.28D-09 CP: 1.00D+00 2.42D+00 1.89D+00 2.97D+00 3.00D+00 CP: 3.00D+00 2.54D+00 2.25D+00 1.60D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.33D+00 1.78D+00 1.50D+00 CP: 8.71D-01 1.18D+00 E= -4819.76664664721 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 5.94D-08 at cycle 38 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.76664664721 IErMin=19 ErrMin= 5.58D-08 ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-12 BMatP= 1.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-05-0.155D-04 0.136D-03-0.337D-03-0.612D-03-0.155D-02 Coeff-Com: 0.930D-03 0.462D-02-0.486D-03-0.839D-02-0.184D-01-0.851D-02 Coeff-Com: 0.320D-01 0.361D-01-0.291D-01-0.996D-01-0.174D+00 0.196D+00 Coeff-Com: 0.478D+00 0.594D+00 Coeff: 0.339D-05-0.155D-04 0.136D-03-0.337D-03-0.612D-03-0.155D-02 Coeff: 0.930D-03 0.462D-02-0.486D-03-0.839D-02-0.184D-01-0.851D-02 Coeff: 0.320D-01 0.361D-01-0.291D-01-0.996D-01-0.174D+00 0.196D+00 Coeff: 0.478D+00 0.594D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.23D-09 MaxDP=9.31D-07 DE=-1.16D-10 OVMax= 4.81D-06 SCF Done: E(RB3LYP) = -4819.76664665 A.U. after 38 cycles NFock= 38 Conv=0.42D-08 -V/T= 2.0168 KE= 4.740328212704D+03 PE=-4.857223679619D+04 EE= 2.041069349351D+04 Leave Link 502 at Tue Apr 1 00:06:33 2025, MaxMem= 4026531840 cpu: 16436.0 elap: 915.1 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 00:06:33 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74253 LenP2D= 214162. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 00:06:34 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 00:06:34 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 00:07:52 2025, MaxMem= 4026531840 cpu: 1397.5 elap: 77.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.64466650D+01 3.38775073D+00-7.27592666D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000857445 0.003707032 -0.002549012 2 1 -0.001669255 -0.003835913 -0.000610212 3 6 -0.002796297 -0.002438190 0.000288836 4 1 -0.000126685 0.000181266 0.002446955 5 6 0.002470888 0.001724038 0.001174387 6 1 -0.000826315 0.001036058 0.001826285 7 1 -0.001294884 -0.001089977 0.000057502 8 6 0.004239700 0.002338437 -0.002419881 9 7 0.000550648 -0.003967601 -0.002040034 10 6 0.004019467 0.001740687 -0.002667822 11 1 0.000692012 0.000724932 -0.000538882 12 7 -0.005156478 0.002379361 0.003480912 13 6 -0.005272142 -0.002938284 0.003896952 14 1 0.000520654 -0.000570952 -0.000651124 15 6 0.004312403 0.005365961 -0.002681869 16 8 -0.002140150 -0.003588175 -0.000331612 17 7 0.003316408 -0.000844853 -0.000764535 18 1 -0.000608542 0.001163897 0.000565434 19 6 -0.001797620 0.001497001 0.001911467 20 1 0.001026858 -0.000430184 -0.000794747 21 6 -0.000686908 -0.001973597 0.001107531 22 1 0.002374335 -0.001412207 -0.000573967 23 1 -0.000732508 0.001672849 -0.001273997 24 16 -0.004190636 0.003967087 -0.000157015 25 6 0.000075322 -0.001718428 -0.004089866 26 8 0.000329427 0.014820889 0.007544743 27 7 0.004608040 -0.000526101 -0.001116699 28 1 -0.000558506 0.000203818 -0.000353085 29 6 0.000048626 -0.000787223 0.000622863 30 1 -0.000044183 0.000586497 0.000524520 31 6 -0.000967329 0.000967570 -0.000379054 32 1 0.000086331 -0.000052341 -0.000145420 33 1 -0.000759836 -0.000161773 -0.000068755 34 16 0.002063984 -0.000312207 -0.002516133 35 6 -0.001468532 0.001251551 -0.003749198 36 8 0.003695338 0.001901785 0.004206936 37 7 0.000467106 0.001448980 0.002394267 38 1 -0.002028244 -0.004897973 -0.004251347 39 6 0.001845091 -0.001062490 0.003271441 40 1 0.000449270 0.000396503 -0.001296540 41 6 0.001196387 -0.004729120 0.002862049 42 1 0.000721824 -0.004693302 -0.008004523 43 1 0.000867141 -0.001436941 -0.002017163 44 6 -0.008330756 -0.007944918 -0.001823180 45 7 0.005266442 -0.000965163 -0.004245527 46 6 -0.005667269 -0.005961981 -0.001595303 47 1 -0.000347684 -0.000775986 -0.000339278 48 7 0.000248369 0.008412895 0.003590222 49 6 0.006797783 0.010774182 0.002763922 50 1 -0.000053475 -0.001101414 0.000308381 51 6 -0.004729590 -0.000367370 0.012908975 52 8 0.005707721 -0.006095555 -0.005897461 53 26 0.002226602 -0.004885809 0.001539194 54 6 0.002672469 -0.000568763 0.007022899 55 6 -0.005841955 0.007420456 0.008124379 56 6 -0.004465488 0.004562673 -0.007798342 57 6 0.002907880 -0.004179521 -0.003639251 58 7 -0.004120620 0.001332646 -0.006619867 59 6 -0.004017651 0.002364952 -0.002368932 60 6 0.004816000 -0.003332939 -0.000335581 61 6 0.000066443 0.002383412 0.005893376 62 6 0.006781267 -0.006685478 -0.007153780 63 6 0.000510203 0.000074641 0.000766254 64 6 -0.002778400 -0.001726143 0.002112121 65 6 0.002120062 0.004158486 -0.002469158 66 6 -0.004604129 -0.001940532 0.005654637 67 8 -0.007115488 -0.002853149 0.005516876 68 8 0.007873831 0.004428210 -0.008589048 69 7 -0.000904847 -0.000588086 -0.006428148 70 6 0.004733559 -0.002602822 -0.002395311 71 6 -0.002646389 0.002336937 0.006504297 72 6 0.005058388 -0.002443776 0.005582577 73 6 0.005176191 -0.005854325 0.000995238 74 6 -0.000035520 0.000550512 0.000309695 75 6 -0.001043051 -0.002566300 0.000883556 76 6 0.000164562 -0.000239127 0.001439496 77 7 0.002957758 -0.004603358 -0.001158561 78 6 0.001525707 -0.001031481 0.003807989 79 6 -0.003409790 0.004305786 -0.002760275 80 6 -0.002789711 0.003241445 0.001963353 81 6 0.001792747 0.000834189 0.005760083 82 6 0.000207949 0.000842253 -0.001576473 83 6 -0.001133571 0.001424669 -0.000064840 84 6 0.000440346 0.000068991 0.000279867 85 7 0.001669023 -0.001460303 0.005616576 86 6 -0.001610946 0.002829528 -0.001106807 87 6 -0.000089949 -0.000442174 -0.004022939 88 6 -0.002969990 0.002214069 -0.004141979 89 6 -0.004388179 0.002868515 0.000850849 90 6 0.000092186 -0.000136537 -0.000249645 91 6 0.002523268 0.001585488 -0.000662723 92 6 -0.005156967 0.000454127 -0.003344500 93 6 0.002253908 -0.000725551 -0.000596283 94 8 -0.003073635 -0.006260551 -0.001850609 95 8 0.003621983 0.005032550 0.003179835 96 1 0.000556614 -0.000231632 0.000169489 97 1 0.000114402 -0.000813992 0.000265021 98 1 -0.000152738 0.000291329 0.000475599 99 1 -0.000048295 0.000538464 0.000426731 100 1 -0.000288343 -0.000563733 -0.000178126 101 1 0.000605041 -0.000678132 0.000646370 102 1 0.000050327 0.000112483 -0.000154492 103 1 -0.000545792 -0.000018805 -0.000780141 104 1 0.000606151 0.000211962 -0.001087971 105 1 -0.000607715 -0.000258751 -0.000091796 106 1 0.000499699 0.000090866 -0.000877699 107 1 -0.000120925 0.000360351 0.000818308 108 1 0.000270767 -0.000691990 -0.000030030 109 1 -0.000177366 -0.000216628 0.001402800 110 1 0.000268201 0.000170437 -0.000248424 111 1 -0.000006205 0.000945439 -0.000238283 112 1 0.000463359 -0.001183075 0.001064938 113 1 0.000490882 -0.000173096 0.000032574 114 1 0.000370184 0.000353702 0.000107181 115 1 0.000323970 -0.000997422 -0.001031413 116 1 0.000556740 0.000194841 0.000246646 117 1 0.000809585 0.000159898 -0.001515366 118 1 0.000513086 -0.000357276 0.001284712 119 1 -0.000270492 0.000402450 -0.000152354 120 1 -0.002737425 -0.001592420 -0.000558682 121 1 0.001077965 0.001528364 -0.001796147 122 1 -0.000070474 -0.000371146 0.000233904 123 1 0.000130552 -0.000678041 -0.001143486 124 1 -0.000611288 0.000630877 0.000105564 125 1 0.000168934 -0.000077924 0.000802846 126 1 -0.000148248 -0.000308741 -0.000960448 127 1 -0.001709145 -0.001708941 0.000796767 128 6 0.002138269 -0.000262348 -0.001667286 129 8 -0.001274610 0.001107322 0.000852454 130 6 -0.000053286 -0.000202556 0.000077906 131 1 -0.000258964 -0.000522244 0.000571327 132 1 0.000229558 0.000002211 -0.000173789 133 1 -0.000081875 0.000265701 -0.000429994 134 7 -0.001407693 -0.002911946 0.001399867 135 1 0.000574796 0.000441710 -0.000198941 136 1 -0.000214826 0.000267530 0.000393223 137 6 -0.003623258 0.002190448 0.000697211 138 8 0.001352635 -0.001389988 -0.000331209 139 6 0.000335377 -0.000067957 0.000390178 140 1 0.000189425 0.000070777 -0.000227737 141 1 -0.000234765 0.000145434 0.000057412 142 1 0.000083747 -0.000180456 -0.000036795 143 7 0.000807316 -0.007944384 0.001505547 144 1 -0.001920191 0.011588622 -0.004691706 145 1 0.000181663 0.000385377 0.000950764 146 6 -0.008687316 -0.001762201 0.003958821 147 8 0.004577411 0.003349411 -0.001613837 148 6 -0.001745832 -0.001739309 0.000716022 149 1 0.000680977 0.000099453 0.000495325 150 1 0.000544665 0.000749373 -0.000594723 151 1 0.000778393 -0.000023216 0.000111260 152 7 0.001945874 -0.002252075 -0.003024333 153 1 -0.002187280 0.000744094 0.000267401 154 1 0.000290533 0.001010626 0.000229604 ------------------------------------------------------------------- Cartesian Forces: Max 0.014820889 RMS 0.002946525 Leave Link 716 at Tue Apr 1 00:07:52 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081568055 RMS 0.007544696 Search for a local minimum. Step number 6 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .75447D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 6 5 DE= 2.17D-02 DEPred=-1.17D-02 R=-1.85D+00 Trust test=-1.85D+00 RLast= 4.55D-01 DXMaxT set to 1.06D-01 ITU= -1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00237 0.00248 0.00248 0.00251 0.00262 Eigenvalues --- 0.00266 0.00275 0.00281 0.00319 0.00406 Eigenvalues --- 0.00433 0.00444 0.00497 0.00531 0.00533 Eigenvalues --- 0.00622 0.00737 0.00750 0.00767 0.00774 Eigenvalues --- 0.00779 0.00787 0.00789 0.00875 0.00903 Eigenvalues --- 0.00907 0.00950 0.00970 0.01012 0.01030 Eigenvalues --- 0.01043 0.01085 0.01106 0.01150 0.01172 Eigenvalues --- 0.01228 0.01264 0.01288 0.01336 0.01340 Eigenvalues --- 0.01359 0.01391 0.01407 0.01413 0.01468 Eigenvalues --- 0.01506 0.01517 0.01531 0.01573 0.01575 Eigenvalues --- 0.01589 0.01607 0.01663 0.01673 0.01755 Eigenvalues --- 0.01804 0.01857 0.01894 0.01902 0.01916 Eigenvalues --- 0.01927 0.01951 0.01965 0.01978 0.02000 Eigenvalues --- 0.02012 0.02018 0.02030 0.02037 0.02062 Eigenvalues --- 0.02075 0.02093 0.02102 0.02135 0.02166 Eigenvalues --- 0.02169 0.02181 0.02190 0.02212 0.02219 Eigenvalues --- 0.02230 0.02232 0.02244 0.02253 0.02268 Eigenvalues --- 0.02382 0.02391 0.02458 0.02491 0.02567 Eigenvalues --- 0.02590 0.02887 0.03065 0.03173 0.03558 Eigenvalues --- 0.03639 0.03721 0.03836 0.03856 0.03938 Eigenvalues --- 0.04002 0.04098 0.04194 0.04221 0.04253 Eigenvalues --- 0.04378 0.04514 0.04658 0.04688 0.05016 Eigenvalues --- 0.05088 0.05110 0.05146 0.05185 0.05218 Eigenvalues --- 0.05299 0.05352 0.05402 0.05413 0.05437 Eigenvalues --- 0.05481 0.05558 0.05578 0.05627 0.05670 Eigenvalues --- 0.05684 0.05719 0.05830 0.06137 0.06208 Eigenvalues --- 0.06274 0.06367 0.06830 0.06882 0.07048 Eigenvalues --- 0.07072 0.07076 0.07081 0.07090 0.07112 Eigenvalues --- 0.07157 0.07198 0.07221 0.07298 0.07341 Eigenvalues --- 0.07436 0.07513 0.07525 0.07836 0.08325 Eigenvalues --- 0.08942 0.09237 0.09325 0.09554 0.09589 Eigenvalues --- 0.09750 0.09805 0.09807 0.10153 0.10678 Eigenvalues --- 0.11054 0.11218 0.11889 0.12147 0.12463 Eigenvalues --- 0.12860 0.12892 0.12943 0.13131 0.13161 Eigenvalues --- 0.13441 0.13795 0.14029 0.14407 0.14750 Eigenvalues --- 0.15045 0.15530 0.15595 0.15985 0.15989 Eigenvalues --- 0.15993 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16047 0.16098 0.16281 Eigenvalues --- 0.16424 0.16869 0.16973 0.17068 0.17241 Eigenvalues --- 0.17882 0.18287 0.18593 0.18965 0.19109 Eigenvalues --- 0.19166 0.19339 0.19428 0.19489 0.19865 Eigenvalues --- 0.20133 0.20326 0.21071 0.21382 0.21452 Eigenvalues --- 0.21952 0.21982 0.22013 0.22044 0.22241 Eigenvalues --- 0.22439 0.22483 0.22624 0.22722 0.22850 Eigenvalues --- 0.23263 0.23331 0.23395 0.23717 0.23747 Eigenvalues --- 0.23769 0.23809 0.23853 0.23896 0.23999 Eigenvalues --- 0.24134 0.24465 0.24556 0.24704 0.24765 Eigenvalues --- 0.24931 0.24948 0.24950 0.24956 0.24961 Eigenvalues --- 0.24966 0.24972 0.24973 0.24977 0.24982 Eigenvalues --- 0.24985 0.24988 0.24990 0.24994 0.24996 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26305 0.26796 Eigenvalues --- 0.27295 0.27605 0.27786 0.27986 0.28205 Eigenvalues --- 0.28370 0.28443 0.28570 0.28615 0.28662 Eigenvalues --- 0.28708 0.29539 0.30213 0.30345 0.30574 Eigenvalues --- 0.30607 0.31249 0.31511 0.32377 0.32404 Eigenvalues --- 0.32465 0.32511 0.32549 0.32707 0.33066 Eigenvalues --- 0.33415 0.33527 0.33648 0.33801 0.33877 Eigenvalues --- 0.33898 0.33908 0.33934 0.33950 0.33960 Eigenvalues --- 0.33972 0.33980 0.33995 0.34051 0.34060 Eigenvalues --- 0.34097 0.34137 0.34147 0.34169 0.34183 Eigenvalues --- 0.34192 0.34194 0.34204 0.34208 0.34229 Eigenvalues --- 0.34256 0.34261 0.34269 0.34273 0.34291 Eigenvalues --- 0.34310 0.34323 0.34375 0.34386 0.34397 Eigenvalues --- 0.34410 0.34414 0.34421 0.34423 0.34427 Eigenvalues --- 0.34480 0.34487 0.34488 0.34494 0.34500 Eigenvalues --- 0.34509 0.34522 0.34527 0.34532 0.34594 Eigenvalues --- 0.34613 0.34615 0.34744 0.34817 0.34974 Eigenvalues --- 0.35498 0.35547 0.35644 0.35712 0.35802 Eigenvalues --- 0.36058 0.36090 0.36131 0.36223 0.36261 Eigenvalues --- 0.36322 0.36582 0.36948 0.37431 0.37630 Eigenvalues --- 0.38441 0.38714 0.39080 0.39633 0.39766 Eigenvalues --- 0.40420 0.41490 0.42173 0.42722 0.42869 Eigenvalues --- 0.43361 0.44499 0.44736 0.44798 0.45094 Eigenvalues --- 0.45124 0.45298 0.45455 0.45537 0.45640 Eigenvalues --- 0.45972 0.46024 0.46186 0.46227 0.46250 Eigenvalues --- 0.46963 0.47562 0.47784 0.48157 0.48584 Eigenvalues --- 0.48869 0.48912 0.49019 0.49307 0.50339 Eigenvalues --- 0.50562 0.50707 0.50983 0.51410 0.51758 Eigenvalues --- 0.52232 0.52747 0.53283 0.53498 0.55216 Eigenvalues --- 0.60274 0.61717 0.73004 0.76934 0.79155 Eigenvalues --- 0.80685 0.82803 0.89917 0.91091 0.91870 Eigenvalues --- 0.92819 0.93073 0.93483 0.93751 1.00734 Eigenvalues --- 1.33193 RFO step: Lambda=-8.42861167D-03 EMin= 2.24780591D-03 Quartic linear search produced a step of -0.83062. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.17992096 RMS(Int)= 0.00496434 Iteration 2 RMS(Cart)= 0.03068923 RMS(Int)= 0.00017513 Iteration 3 RMS(Cart)= 0.00044663 RMS(Int)= 0.00010180 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010180 ITry= 1 IFail=0 DXMaxC= 1.64D+00 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92516 0.00198 -0.00322 0.00327 0.00004 1.92520 R2 2.76468 0.00340 -0.00313 0.00560 0.00247 2.76716 R3 2.60304 -0.00013 0.00247 -0.00132 0.00115 2.60419 R4 2.06977 0.00045 -0.00071 0.00101 0.00030 2.07007 R5 2.93958 0.00095 -0.00137 0.00191 0.00054 2.94012 R6 2.89978 0.00001 0.00561 -0.00380 0.00181 2.90159 R7 2.07994 -0.00104 -0.00157 -0.00018 -0.00175 2.07818 R8 2.06680 -0.00013 -0.00064 0.00030 -0.00035 2.06645 R9 2.83258 -0.00120 -0.00491 0.00084 -0.00407 2.82851 R10 2.62013 0.00214 -0.00021 0.00220 0.00199 2.62212 R11 2.59748 0.00450 0.01085 -0.00277 0.00808 2.60556 R12 2.51413 -0.00262 -0.01042 0.00388 -0.00654 2.50760 R13 2.04096 -0.00015 -0.00081 0.00038 -0.00043 2.04053 R14 2.57469 0.00566 0.02243 -0.00863 0.01381 2.58850 R15 2.60274 -0.00294 -0.01230 0.00444 -0.00786 2.59488 R16 3.75674 -0.00208 -0.02695 0.00914 -0.01780 3.73894 R17 2.04119 -0.00096 -0.00123 -0.00020 -0.00144 2.03975 R18 2.31998 -0.00221 -0.00216 0.00032 -0.00184 2.31814 R19 2.58360 -0.00252 -0.00555 0.00151 -0.00404 2.57956 R20 1.91659 0.00023 0.00006 -0.00012 -0.00006 1.91653 R21 2.76705 0.00018 -0.00611 0.00373 -0.00237 2.76468 R22 2.59626 0.00185 0.00463 -0.00070 0.00393 2.60018 R23 2.06628 0.00037 -0.00060 0.00148 0.00089 2.06717 R24 2.91918 0.00824 -0.00537 0.00187 -0.00350 2.91569 R25 2.91664 -0.01166 -0.00425 -0.00398 -0.00823 2.90842 R26 2.07224 -0.00003 -0.00057 0.00006 -0.00050 2.07174 R27 2.06681 -0.00014 0.00016 -0.00054 -0.00038 2.06643 R28 3.46824 -0.01112 -0.00556 -0.00284 -0.00840 3.45983 R29 3.56664 -0.00682 -0.01854 0.01180 -0.00674 3.55990 R30 2.31857 -0.00798 0.00078 0.00321 0.00399 2.32256 R31 2.56205 -0.00317 -0.00672 0.00111 -0.00561 2.55643 R32 1.91428 -0.00025 -0.00012 -0.00078 -0.00091 1.91337 R33 2.75006 0.00147 0.00060 -0.00112 -0.00052 2.74954 R34 2.57341 0.00486 0.00819 -0.00435 0.00384 2.57726 R35 2.07051 -0.00023 -0.00006 -0.00016 -0.00021 2.07030 R36 2.90341 0.00899 0.00165 0.00185 0.00351 2.90692 R37 2.91184 0.01144 0.00667 -0.00315 0.00338 2.91522 R38 2.06660 -0.00002 -0.00007 -0.00008 -0.00014 2.06646 R39 2.06563 0.00005 0.00040 -0.00012 0.00028 2.06592 R40 3.47923 0.01140 0.00322 0.00100 0.00407 3.48331 R41 3.55729 0.00541 -0.00453 0.00382 -0.00068 3.55661 R42 2.33999 -0.00550 -0.00627 0.00224 -0.00403 2.33596 R43 2.55587 0.00232 0.00775 -0.00480 0.00291 2.55878 R44 1.93229 -0.00677 -0.00483 0.00327 -0.00156 1.93073 R45 2.76761 0.01162 0.00128 0.00114 0.00228 2.76989 R46 2.06330 0.00085 0.00020 0.00063 0.00083 2.06414 R47 2.91632 -0.00778 0.00338 -0.00631 -0.00297 2.91335 R48 2.92477 0.00163 0.00647 -0.00845 -0.00198 2.92280 R49 2.06750 -0.00929 -0.00246 0.00092 -0.00155 2.06595 R50 2.07441 0.00081 -0.00062 0.00019 -0.00043 2.07398 R51 2.84358 -0.01180 -0.00577 -0.00337 -0.00915 2.83444 R52 2.61387 -0.00350 0.00202 -0.00176 0.00022 2.61409 R53 2.60407 0.01614 0.01766 -0.00193 0.01575 2.61983 R54 2.50643 -0.01276 -0.01340 0.00261 -0.01074 2.49569 R55 2.04212 0.00027 -0.00117 0.00120 0.00003 2.04215 R56 2.60218 0.00820 0.02281 -0.00994 0.01294 2.61513 R57 2.58576 -0.00477 -0.01091 0.00676 -0.00422 2.58154 R58 3.72358 -0.00521 -0.02755 0.01180 -0.01569 3.70789 R59 2.03938 -0.00073 -0.00070 0.00054 -0.00016 2.03923 R60 2.33412 -0.00775 -0.00506 0.00247 -0.00259 2.33153 R61 2.57985 0.00179 -0.00333 -0.00016 -0.00349 2.57637 R62 3.72399 -0.00600 0.00665 -0.01296 -0.00635 3.71764 R63 3.83001 0.00480 -0.01308 0.00917 -0.00393 3.82608 R64 3.90452 -0.00111 -0.01013 0.00287 -0.00719 3.89733 R65 3.87607 -0.00182 0.00201 -0.00441 -0.00244 3.87363 R66 2.63214 -0.00305 -0.01045 0.00238 -0.00805 2.62408 R67 2.62949 0.00518 0.01335 -0.00415 0.00922 2.63871 R68 2.06563 -0.00029 -0.00193 0.00095 -0.00098 2.06465 R69 2.59209 0.00994 0.02077 -0.00519 0.01560 2.60768 R70 2.65524 -0.00470 -0.01835 0.00541 -0.01292 2.64232 R71 2.05039 -0.00039 -0.00041 -0.00019 -0.00060 2.04979 R72 2.60781 0.00515 0.01772 -0.00223 0.01545 2.62326 R73 2.64963 -0.00434 -0.01312 0.00502 -0.00811 2.64152 R74 2.05201 -0.00112 -0.00152 -0.00098 -0.00250 2.04950 R75 2.63536 0.00363 0.01008 -0.00268 0.00746 2.64282 R76 2.62815 -0.00406 -0.01124 0.00335 -0.00779 2.62036 R77 2.05012 -0.00031 -0.00085 0.00008 -0.00076 2.04936 R78 2.62143 -0.00536 0.00086 -0.00389 -0.00303 2.61840 R79 2.60474 0.00353 -0.01298 0.01061 -0.00238 2.60236 R80 2.74747 0.00241 0.01047 -0.00507 0.00541 2.75287 R81 2.58330 0.00436 0.00104 0.00252 0.00357 2.58687 R82 2.84025 -0.00401 -0.00765 -0.00003 -0.00768 2.83257 R83 2.74915 -0.00231 -0.00345 0.00005 -0.00340 2.74575 R84 2.83345 0.00049 -0.00018 0.00080 0.00062 2.83407 R85 2.07789 -0.00048 -0.00133 0.00023 -0.00110 2.07679 R86 2.08126 -0.00085 -0.00173 0.00003 -0.00170 2.07956 R87 2.07162 -0.00057 -0.00153 0.00013 -0.00140 2.07022 R88 2.93468 0.00136 0.00794 -0.00281 0.00513 2.93981 R89 2.06593 0.00025 -0.00101 0.00079 -0.00021 2.06572 R90 2.07007 0.00027 0.00003 0.00013 0.00016 2.07023 R91 2.94791 -0.00149 -0.02222 0.01015 -0.01208 2.93584 R92 2.06843 -0.00018 -0.00132 0.00068 -0.00064 2.06779 R93 2.07729 -0.00014 -0.00117 0.00055 -0.00062 2.07666 R94 2.39008 -0.00905 -0.00339 -0.00294 -0.00633 2.38375 R95 2.39341 -0.01110 -0.00162 -0.00448 -0.00610 2.38731 R96 2.56833 -0.00173 0.01656 -0.00823 0.00836 2.57669 R97 2.60526 0.01028 -0.01123 0.00643 -0.00486 2.60040 R98 2.72256 0.00321 0.00824 -0.00073 0.00754 2.73011 R99 2.61250 -0.00054 -0.00622 -0.00069 -0.00691 2.60559 R100 2.84405 -0.00176 -0.00280 -0.00081 -0.00360 2.84045 R101 2.73577 0.01187 0.01028 0.00405 0.01430 2.75008 R102 2.83392 0.01523 0.00525 0.00069 0.00594 2.83986 R103 2.07194 -0.00011 -0.00052 0.00008 -0.00045 2.07149 R104 2.07958 -0.00066 -0.00112 -0.00009 -0.00122 2.07837 R105 2.06704 -0.00111 -0.00104 -0.00012 -0.00117 2.06587 R106 2.90233 0.00050 0.00259 -0.00205 0.00055 2.90287 R107 2.06526 -0.00037 -0.00011 -0.00050 -0.00061 2.06465 R108 2.06678 0.00041 -0.00027 0.00072 0.00045 2.06723 R109 2.06868 0.00031 0.00000 0.00052 0.00053 2.06921 R110 2.07588 -0.00140 -0.00169 -0.00100 -0.00269 2.07319 R111 2.57125 0.00385 0.01293 -0.00680 0.00617 2.57742 R112 2.57783 -0.00094 -0.01110 0.00609 -0.00500 2.57284 R113 2.71790 0.00238 0.01339 -0.00271 0.01066 2.72856 R114 2.60920 -0.00414 -0.00557 0.00154 -0.00406 2.60515 R115 2.84192 -0.00048 -0.00230 -0.00038 -0.00268 2.83924 R116 2.74492 0.00191 0.00799 -0.00092 0.00722 2.75214 R117 2.83525 -0.00373 0.00251 -0.00005 0.00252 2.83777 R118 2.07628 0.00010 -0.00073 0.00015 -0.00058 2.07570 R119 2.07809 -0.00063 -0.00089 -0.00005 -0.00094 2.07715 R120 2.06667 -0.00110 -0.00167 -0.00026 -0.00193 2.06474 R121 2.90385 0.00018 0.00020 0.00043 0.00063 2.90448 R122 2.06108 0.00090 0.00108 0.00030 0.00138 2.06246 R123 2.06822 -0.00018 -0.00050 -0.00004 -0.00054 2.06768 R124 2.06988 0.00009 -0.00065 0.00073 0.00008 2.06996 R125 2.07666 -0.00152 -0.00171 -0.00067 -0.00238 2.07428 R126 2.58471 0.00234 0.01322 -0.00520 0.00807 2.59278 R127 2.57735 -0.00208 -0.01019 0.00348 -0.00672 2.57063 R128 2.74533 0.00163 0.00301 0.00047 0.00348 2.74882 R129 2.59267 -0.00178 -0.00410 0.00106 -0.00302 2.58966 R130 2.83844 -0.00107 -0.00223 0.00029 -0.00193 2.83650 R131 2.75162 0.00612 0.01195 -0.00267 0.00929 2.76091 R132 2.83863 0.00120 0.00294 -0.00175 0.00119 2.83982 R133 2.07765 -0.00054 -0.00112 0.00003 -0.00109 2.07656 R134 2.07964 -0.00081 -0.00141 -0.00010 -0.00151 2.07813 R135 2.06871 -0.00057 -0.00085 -0.00024 -0.00109 2.06762 R136 2.92809 0.00310 0.00793 -0.00171 0.00622 2.93431 R137 2.07746 -0.00134 -0.00243 -0.00026 -0.00268 2.07477 R138 2.07249 -0.00033 -0.00139 0.00067 -0.00073 2.07176 R139 2.95798 0.00331 -0.01943 0.01395 -0.00548 2.95251 R140 2.07485 -0.00021 -0.00089 0.00034 -0.00055 2.07429 R141 2.07649 -0.00126 -0.00180 -0.00001 -0.00181 2.07468 R142 2.38771 -0.00544 0.00494 -0.00557 -0.00063 2.38708 R143 2.37544 -0.00640 -0.00323 -0.00113 -0.00435 2.37109 R144 2.31856 0.00174 -0.00153 0.00160 0.00007 2.31863 R145 2.87449 0.00027 -0.00077 0.00083 0.00005 2.87455 R146 2.07580 -0.00078 -0.00082 -0.00040 -0.00122 2.07458 R147 2.06729 0.00006 0.00036 -0.00013 0.00022 2.06751 R148 2.06267 0.00013 0.00004 0.00015 0.00019 2.06286 R149 1.90743 -0.00013 -0.00046 0.00021 -0.00026 1.90717 R150 1.90581 0.00016 0.00107 -0.00058 0.00050 1.90630 R151 2.31093 -0.00055 -0.00035 0.00062 0.00027 2.31120 R152 2.88201 0.00000 -0.00521 0.00310 -0.00211 2.87989 R153 2.07167 -0.00024 -0.00012 -0.00024 -0.00036 2.07131 R154 2.06957 -0.00011 -0.00053 0.00016 -0.00036 2.06920 R155 2.06606 -0.00019 -0.00027 -0.00000 -0.00027 2.06578 R156 1.93080 -0.00671 -0.00770 0.00572 -0.00197 1.92883 R157 1.90405 0.00095 0.00117 0.00013 0.00130 1.90535 R158 2.32526 -0.00521 -0.00279 0.00089 -0.00189 2.32337 R159 2.87725 -0.00012 -0.00333 0.00164 -0.00169 2.87556 R160 2.06565 0.00019 0.00051 -0.00047 0.00004 2.06569 R161 2.06508 0.00074 -0.00010 0.00009 -0.00002 2.06506 R162 2.07268 -0.00062 -0.00071 -0.00014 -0.00085 2.07182 R163 1.92765 -0.00060 -0.00257 0.00200 -0.00057 1.92708 R164 1.91345 -0.00006 0.00022 0.00006 0.00028 1.91373 A1 1.96668 0.00149 0.01211 -0.00640 0.00580 1.97249 A2 2.01156 -0.00122 0.00130 -0.00718 -0.00570 2.00586 A3 2.09515 -0.00063 0.00228 -0.00429 -0.00189 2.09326 A4 1.85181 -0.00091 0.00091 -0.00060 0.00029 1.85210 A5 1.89737 0.00467 0.01033 0.00291 0.01323 1.91059 A6 1.99334 -0.00043 0.00219 -0.00116 0.00105 1.99439 A7 1.92813 -0.00025 -0.00590 0.00325 -0.00267 1.92546 A8 1.85252 0.00110 -0.00008 0.00002 -0.00005 1.85247 A9 1.93824 -0.00417 -0.00784 -0.00414 -0.01196 1.92628 A10 1.87173 -0.00005 0.00735 -0.00315 0.00420 1.87593 A11 1.88607 -0.00014 -0.00548 0.00443 -0.00096 1.88511 A12 1.96665 0.00153 -0.00403 0.00334 -0.00061 1.96604 A13 1.86956 -0.00006 0.00251 -0.00318 -0.00071 1.86884 A14 1.87348 -0.00009 0.01036 -0.00674 0.00361 1.87709 A15 1.99039 -0.00121 -0.00933 0.00432 -0.00493 1.98545 A16 2.06578 0.00159 0.01710 -0.00872 0.00838 2.07415 A17 2.31139 -0.00263 -0.01606 0.00556 -0.01049 2.30089 A18 1.90439 0.00105 -0.00107 0.00328 0.00220 1.90659 A19 1.81768 -0.00098 0.00169 -0.00304 -0.00134 1.81633 A20 2.16590 -0.00146 0.00047 -0.00286 -0.00240 2.16350 A21 1.99372 0.00065 0.00028 0.00035 0.00064 1.99436 A22 2.12299 0.00080 -0.00080 0.00253 0.00173 2.12471 A23 1.81839 0.00066 -0.00348 0.00384 0.00037 1.81876 A24 2.22472 0.00018 -0.00104 0.00067 -0.00037 2.22434 A25 2.23066 -0.00080 0.00440 -0.00430 0.00009 2.23075 A26 1.89055 -0.00137 0.00258 -0.00445 -0.00188 1.88867 A27 2.26761 0.00099 -0.00682 0.00626 -0.00055 2.26706 A28 2.12500 0.00038 0.00423 -0.00182 0.00242 2.12741 A29 2.14401 -0.00503 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Maximum Force 0.081568 0.002500 NO RMS Force 0.007545 0.001667 NO Maximum Displacement 1.643418 0.010000 NO RMS Displacement 0.206422 0.006667 NO Predicted change in Energy=-4.401740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 00:07:52 2025, MaxMem= 4026531840 cpu: 6.9 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.607698 6.339255 18.233887 2 1 0 22.207959 5.516136 18.226564 3 6 0 21.492935 6.952375 19.558702 4 1 0 20.425545 7.143629 19.713848 5 6 0 22.026890 5.964305 20.635388 6 1 0 23.121888 5.930921 20.539122 7 1 0 21.803759 6.384349 21.620051 8 6 0 21.514310 4.571132 20.443863 9 7 0 22.120907 3.759132 19.496214 10 6 0 21.405803 2.641678 19.523681 11 1 0 21.620882 1.772913 18.919560 12 7 0 20.377079 2.653687 20.428043 13 6 0 20.450480 3.897367 21.005468 14 1 0 19.757606 4.212575 21.770749 15 6 0 22.193400 8.312670 19.687424 16 8 0 22.240363 8.924372 20.749697 17 7 0 13.072857 3.295998 26.295302 18 1 0 13.526997 3.173216 27.193773 19 6 0 13.900343 2.935239 25.143999 20 1 0 14.284315 3.835719 24.655823 21 6 0 15.049789 2.017359 25.609679 22 1 0 14.621227 1.158118 26.138785 23 1 0 15.600617 1.629361 24.748399 24 16 0 16.245976 2.775159 26.770255 25 6 0 13.121831 2.181485 24.051068 26 8 0 13.443484 2.323014 22.873333 27 7 0 12.155083 3.433939 20.140844 28 1 0 12.821289 4.181525 20.290742 29 6 0 12.263424 2.697271 18.890810 30 1 0 11.413776 2.912887 18.233658 31 6 0 13.590354 3.034640 18.189574 32 1 0 14.427765 2.704360 18.810422 33 1 0 13.630677 2.493837 17.240326 34 16 0 13.789966 4.843297 17.895267 35 6 0 12.220604 1.171577 19.114962 36 8 0 11.675964 0.438797 18.281636 37 7 0 12.861755 0.729218 20.222524 38 1 0 13.108766 1.397851 20.954494 39 6 0 12.835073 -0.687778 20.596505 40 1 0 12.918873 -1.260998 19.670492 41 6 0 13.989526 -1.061334 21.547539 42 1 0 13.825651 -0.551787 22.500805 43 1 0 13.902778 -2.138280 21.740335 44 6 0 15.364807 -0.761046 21.029672 45 7 0 16.022667 -1.625548 20.173272 46 6 0 17.198715 -1.054173 19.987287 47 1 0 17.988566 -1.473994 19.380891 48 7 0 17.377124 0.132213 20.677026 49 6 0 16.189908 0.312233 21.328424 50 1 0 15.996797 1.170617 21.953221 51 6 0 11.444461 -0.943550 21.223398 52 8 0 11.208880 -0.881270 22.432889 53 26 0 18.959293 1.292484 20.655440 54 6 0 20.766435 -0.964817 18.791269 55 6 0 20.234351 0.020633 23.501017 56 6 0 17.193534 3.634160 22.472216 57 6 0 17.636993 2.567394 17.773451 58 7 0 20.243213 -0.142787 21.057652 59 6 0 20.908735 -0.975556 20.172521 60 6 0 21.761997 -1.914479 20.888419 61 6 0 21.604295 -1.633502 22.218872 62 6 0 20.653419 -0.538750 22.311197 63 6 0 22.308615 -2.273748 23.377835 64 6 0 22.674967 -2.942781 20.291861 65 6 0 24.083103 -2.396608 19.919048 66 6 0 25.235444 -3.123728 20.665382 67 8 0 26.388858 -2.957442 20.182499 68 8 0 24.970242 -3.782269 21.710342 69 7 0 18.741928 1.745911 22.616681 70 6 0 19.343298 1.088047 23.648559 71 6 0 18.959257 1.656231 24.920120 72 6 0 18.097464 2.694357 24.635949 73 6 0 17.973202 2.734794 23.186550 74 6 0 19.455935 1.163086 26.250319 75 6 0 17.420558 3.645571 25.582186 76 6 0 18.387767 4.476280 26.439005 77 7 0 17.657938 2.827890 20.205553 78 6 0 17.043516 3.672203 21.082978 79 6 0 16.202544 4.615307 20.384304 80 6 0 16.325793 4.320373 19.043289 81 6 0 17.240909 3.190399 18.961238 82 6 0 15.356433 5.651441 21.068348 83 6 0 15.667419 4.970468 17.860510 84 6 0 16.028035 6.452881 17.674147 85 7 0 19.149275 0.853472 18.662202 86 6 0 18.509113 1.498389 17.634212 87 6 0 18.907144 0.927826 16.356744 88 6 0 19.804463 -0.071607 16.628614 89 6 0 19.936949 -0.092621 18.083452 90 6 0 18.393491 1.391445 15.024731 91 6 0 20.521216 -0.970264 15.660629 92 6 0 19.970169 -2.417494 15.546725 93 6 0 20.883729 -3.533663 16.147281 94 8 0 21.892467 -3.171839 16.815991 95 8 0 20.536898 -4.698800 15.836629 96 1 0 17.303464 1.276526 14.946334 97 1 0 18.616897 2.452809 14.843240 98 1 0 18.840640 0.816730 14.208092 99 1 0 14.717455 5.189250 21.832941 100 1 0 15.969457 6.411289 21.573359 101 1 0 14.702725 6.167955 20.361467 102 1 0 19.509156 0.068397 26.271571 103 1 0 20.466728 1.535280 26.472539 104 1 0 18.796017 1.472099 27.065259 105 1 0 22.741315 -1.514791 24.044569 106 1 0 21.627788 -2.886076 23.988192 107 1 0 23.131316 -2.906414 23.027060 108 1 0 18.985490 -2.500460 16.024639 109 1 0 19.806132 -2.670791 14.491141 110 1 0 15.721935 7.053893 18.535713 111 1 0 17.113291 6.547247 17.559419 112 1 0 15.541862 6.863164 16.779627 113 1 0 19.002551 3.842341 27.084647 114 1 0 19.059247 5.033358 25.777375 115 1 0 17.844992 5.191413 27.069537 116 1 0 24.242698 -2.450555 18.837868 117 1 0 24.170226 -1.337412 20.198586 118 1 0 20.480446 -0.494630 14.671919 119 1 0 21.578693 -1.053867 15.937566 120 1 0 22.849314 -3.722893 21.037491 121 1 0 22.221194 -3.410107 19.411035 122 1 0 17.228896 2.962309 16.849556 123 1 0 16.640044 4.379320 23.033138 124 1 0 20.652703 -0.405954 24.406326 125 1 0 21.326954 -1.699519 18.208402 126 1 0 15.963743 4.445463 16.950714 127 1 0 16.801964 4.345692 25.015727 128 6 0 20.502151 6.259186 17.415075 129 8 0 19.532021 7.000211 17.538245 130 6 0 20.611494 5.228422 16.301768 131 1 0 21.145521 5.656732 15.443527 132 1 0 21.140977 4.329580 16.631527 133 1 0 19.604401 4.956233 15.980352 134 7 0 22.764347 8.780863 18.539314 135 1 0 22.631035 8.275752 17.675808 136 1 0 23.164832 9.706731 18.539315 137 6 0 12.159281 4.320349 26.198632 138 8 0 11.822446 4.807770 25.128692 139 6 0 11.530992 4.755726 27.517037 140 1 0 10.512833 4.354275 27.577082 141 1 0 12.087227 4.421071 28.398842 142 1 0 11.456350 5.846294 27.526896 143 7 0 12.184420 1.309397 24.487884 144 1 0 11.785308 0.617659 23.852255 145 1 0 11.963131 1.258935 25.470275 146 6 0 11.051301 3.347365 20.937205 147 8 0 10.136107 2.558083 20.711238 148 6 0 11.040178 4.277047 22.141815 149 1 0 10.843887 3.687597 23.041217 150 1 0 11.975950 4.821636 22.289902 151 1 0 10.218035 4.993081 22.026117 152 7 0 10.478187 -1.212760 20.300045 153 1 0 10.676004 -0.924201 19.342171 154 1 0 9.524227 -1.109991 20.624023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0246490 0.0159307 0.0152318 Leave Link 202 at Tue Apr 1 00:07:52 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18662.5697847085 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 00:07:52 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74599 LenP2D= 215529. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.27D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1239 1218 1222 1235 1239 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 00:07:56 2025, MaxMem= 4026531840 cpu: 62.2 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 00:07:56 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.072947 0.040016 -0.082439 Rot= 0.999999 -0.000199 0.001113 0.000229 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.004162 -0.089839 0.012810 Rot= 0.999999 0.001318 -0.000117 0.000076 Ang= 0.15 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.69D-01 Max alpha theta= 11.827 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 00:07:59 2025, MaxMem= 4026531840 cpu: 57.2 elap: 3.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.70645632149 DIIS: error= 4.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.70645632149 IErMin= 1 ErrMin= 4.55D-03 ErrMax= 4.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-02 BMatP= 4.78D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.885 Goal= None Shift= 0.000 GapD= 85.885 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.98D-04 MaxDP=3.45D-02 OVMax= 1.31D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.98D-04 CP: 9.99D-01 E= -4819.77822968445 Delta-E= -0.071773362961 Rises=F Damp=F DIIS: error= 4.92D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.77822968445 IErMin= 1 ErrMin= 4.55D-03 ErrMax= 4.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 4.78D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.92D-02 Coeff-Com: 0.151D+00 0.849D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.143D+00 0.857D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.97D-04 MaxDP=1.70D-01 DE=-7.18D-02 OVMax= 3.39D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 4.86D-04 CP: 9.98D-01 6.49D-01 E= -4819.39189824545 Delta-E= 0.386331439004 Rises=F Damp=F DIIS: error= 2.65D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.77822968445 IErMin= 1 ErrMin= 4.55D-03 ErrMax= 2.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-01 BMatP= 1.04D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.914D+00 0.856D-01 Coeff: 0.000D+00 0.914D+00 0.856D-01 Gap= 0.004 Goal= None Shift= 0.000 RMSDP=4.57D-04 MaxDP=1.66D-01 DE= 3.86D-01 OVMax= 4.38D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.86D-04 CP: 9.99D-01 7.14D-01 2.68D-01 E= -4819.74183357230 Delta-E= -0.349935326853 Rises=F Damp=F DIIS: error= 9.67D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.77822968445 IErMin= 1 ErrMin= 4.55D-03 ErrMax= 9.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-02 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.23D-02 WtEn= 9.08D-01 EnCoef did 1 forward-backward iterations Coeff-Com: -0.129D-01 0.742D+00 0.833D-01 0.187D+00 Coeff-En: 0.000D+00 0.748D+00 0.648D-01 0.187D+00 Coeff: -0.119D-02 0.747D+00 0.665D-01 0.187D+00 Gap= 0.021 Goal= None Shift= 0.000 RMSDP=3.54D-04 MaxDP=6.76D-02 DE=-3.50D-01 OVMax= 3.75D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.61D-04 CP: 9.99D-01 7.26D-01 6.14D-01 6.95D-02 E= -4819.71257512425 Delta-E= 0.029258448052 Rises=F Damp=F DIIS: error= 1.05D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.77822968445 IErMin= 1 ErrMin= 4.55D-03 ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-02 BMatP= 1.04D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.644D+00 0.000D+00 0.165D+00 0.191D+00 Coeff: 0.000D+00 0.644D+00 0.000D+00 0.165D+00 0.191D+00 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=4.98D-02 DE= 2.93D-02 OVMax= 3.32D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 6.10D-05 CP: 9.99D-01 8.24D-01 1.98D-01 5.34D-01 1.63D-01 E= -4819.78186682443 Delta-E= -0.069291700183 Rises=F Damp=F DIIS: error= 3.69D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4819.78186682443 IErMin= 6 ErrMin= 3.69D-03 ErrMax= 3.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-03 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.69D-02 EnCoef did 2 forward-backward iterations Coeff-Com: -0.218D-01 0.359D+00-0.676D-01-0.449D-01 0.226D+00 0.549D+00 Coeff-En: 0.000D+00 0.461D+00 0.000D+00 0.000D+00 0.101D+00 0.438D+00 Coeff: -0.210D-01 0.363D+00-0.651D-01-0.432D-01 0.222D+00 0.545D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=3.65D-02 DE=-6.93D-02 OVMax= 2.57D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 5.53D-05 CP: 9.99D-01 1.08D+00 4.69D-02 -1.28D-01 6.57D-02 CP: -2.34D-01 E= -4819.77455838675 Delta-E= 0.007308437682 Rises=F Damp=F DIIS: error= 5.08D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4819.78186682443 IErMin= 6 ErrMin= 3.69D-03 ErrMax= 5.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 5.45D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.69D-02 EnCoef did 2 forward-backward iterations Coeff-Com: -0.164D-01 0.236D+00-0.642D-01-0.329D-01 0.204D+00 0.548D+00 Coeff-Com: 0.126D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.348D-01 0.566D+00 Coeff-En: 0.399D+00 Coeff: -0.158D-01 0.227D+00-0.619D-01-0.317D-01 0.198D+00 0.549D+00 Coeff: 0.136D+00 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.94D-02 DE= 7.31D-03 OVMax= 1.24D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 2.15D-05 CP: 9.99D-01 9.70D-01 1.38D-01 7.83D-02 2.96D-01 CP: 3.62D-01 4.33D-01 E= -4819.78791291310 Delta-E= -0.013354526352 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.78791291310 IErMin= 8 ErrMin= 1.68D-03 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 5.45D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 EnCoef did 7 forward-backward iterations Coeff-Com: -0.709D-02 0.873D-01-0.317D-01-0.167D-01 0.530D-01 0.383D+00 Coeff-Com: 0.108D-01 0.521D+00 Coeff-En: 0.000D+00 0.263D-01 0.000D+00 0.000D+00 0.000D+00 0.281D+00 Coeff-En: 0.282D-03 0.693D+00 Coeff: -0.697D-02 0.862D-01-0.312D-01-0.164D-01 0.521D-01 0.381D+00 Coeff: 0.106D-01 0.524D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=5.46D-03 DE=-1.34D-02 OVMax= 3.93D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 9.99D-01 9.57D-01 1.20D-01 1.74D-01 2.30D-01 CP: 5.34D-01 3.65D-01 3.71D-01 E= -4819.78921225615 Delta-E= -0.001299343050 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.78921225615 IErMin= 9 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 1.00D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 EnCoef did 5 forward-backward iterations Coeff-Com: -0.275D-02 0.283D-01-0.515D-02 0.116D-01-0.864D-02 0.154D+00 Coeff-Com: -0.624D-01 0.424D+00 0.461D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.105D+00 Coeff-En: 0.000D+00 0.884D-01 0.806D+00 Coeff: -0.271D-02 0.280D-01-0.508D-02 0.115D-01-0.853D-02 0.153D+00 Coeff: -0.616D-01 0.420D+00 0.466D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=4.37D-03 DE=-1.30D-03 OVMax= 2.81D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 5.00D-06 CP: 9.99D-01 9.30D-01 1.41D-01 2.37D-01 2.63D-01 CP: 6.16D-01 2.62D-01 6.81D-01 4.72D-01 E= -4819.78941659345 Delta-E= -0.000204337295 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.78941659345 IErMin=10 ErrMin= 4.47D-04 ErrMax= 4.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-05 BMatP= 2.22D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 Coeff-Com: -0.123D-02 0.114D-01 0.136D-02 0.597D-02-0.145D-01 0.549D-01 Coeff-Com: -0.269D-01 0.193D+00 0.332D+00 0.443D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.289D+00 0.711D+00 Coeff: -0.122D-02 0.113D-01 0.135D-02 0.595D-02-0.144D-01 0.547D-01 Coeff: -0.268D-01 0.193D+00 0.332D+00 0.444D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.80D-06 MaxDP=1.32D-03 DE=-2.04D-04 OVMax= 9.30D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 9.99D-01 9.39D-01 1.31D-01 2.24D-01 2.39D-01 CP: 5.98D-01 2.86D-01 6.14D-01 6.22D-01 7.22D-01 E= -4819.78946649907 Delta-E= -0.000049905626 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.78946649907 IErMin=11 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-06 BMatP= 3.90D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 EnCoef did 5 forward-backward iterations Coeff-Com: -0.481D-03 0.304D-02 0.148D-02-0.675D-04-0.745D-02 0.257D-01 Coeff-Com: -0.937D-02 0.942D-01 0.185D+00 0.312D+00 0.396D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.805D-04 0.676D-01 0.134D+00 0.798D+00 Coeff: -0.480D-03 0.304D-02 0.148D-02-0.674D-04-0.744D-02 0.257D-01 Coeff: -0.936D-02 0.941D-01 0.185D+00 0.311D+00 0.396D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.45D-06 MaxDP=5.11D-04 DE=-4.99D-05 OVMax= 3.11D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 9.99D-01 9.42D-01 1.30D-01 2.15D-01 2.40D-01 CP: 5.86D-01 3.03D-01 6.09D-01 6.57D-01 8.51D-01 CP: 6.36D-01 E= -4819.78947198978 Delta-E= -0.000005490707 Rises=F Damp=F DIIS: error= 7.29D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.78947198978 IErMin=12 ErrMin= 7.29D-05 ErrMax= 7.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-06 BMatP= 7.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03-0.285D-03 0.740D-03-0.214D-02-0.214D-02 0.164D-01 Coeff-Com: -0.567D-02 0.521D-01 0.869D-01 0.162D+00 0.295D+00 0.396D+00 Coeff: -0.147D-03-0.285D-03 0.740D-03-0.214D-02-0.214D-02 0.164D-01 Coeff: -0.567D-02 0.521D-01 0.869D-01 0.162D+00 0.295D+00 0.396D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.32D-07 MaxDP=1.06D-04 DE=-5.49D-06 OVMax= 6.63D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 5.16D-07 CP: 9.99D-01 9.43D-01 1.29D-01 2.15D-01 2.38D-01 CP: 5.88D-01 3.04D-01 6.02D-01 6.71D-01 8.60D-01 CP: 8.19D-01 8.74D-01 E= -4819.78947123313 Delta-E= 0.000000756649 Rises=F Damp=F DIIS: error= 8.70D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4819.78947198978 IErMin=12 ErrMin= 7.29D-05 ErrMax= 8.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-06 BMatP= 3.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-04-0.123D-02 0.493D-03-0.129D-02-0.991D-03 0.139D-01 Coeff-Com: -0.825D-02 0.489D-01 0.612D-01 0.110D+00 0.144D+00 0.220D+00 Coeff-Com: 0.413D+00 Coeff: -0.468D-04-0.123D-02 0.493D-03-0.129D-02-0.991D-03 0.139D-01 Coeff: -0.825D-02 0.489D-01 0.612D-01 0.110D+00 0.144D+00 0.220D+00 Coeff: 0.413D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.86D-04 DE= 7.57D-07 OVMax= 1.19D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 9.99D-01 9.42D-01 1.30D-01 2.16D-01 2.40D-01 CP: 5.91D-01 3.02D-01 6.10D-01 6.79D-01 8.87D-01 CP: 8.58D-01 1.09D+00 9.83D-01 E= -4819.78947394699 Delta-E= -0.000002713863 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.78947394699 IErMin=14 ErrMin= 5.05D-05 ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 3.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-04-0.183D-02 0.167D-03 0.100D-03-0.143D-04 0.775D-02 Coeff-Com: -0.821D-02 0.364D-01 0.239D-01 0.369D-01-0.994D-01-0.195D+00 Coeff-Com: 0.324D+00 0.875D+00 Coeff: 0.661D-04-0.183D-02 0.167D-03 0.100D-03-0.143D-04 0.775D-02 Coeff: -0.821D-02 0.364D-01 0.239D-01 0.369D-01-0.994D-01-0.195D+00 Coeff: 0.324D+00 0.875D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=2.35D-04 DE=-2.71D-06 OVMax= 1.09D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 9.99D-01 9.41D-01 1.31D-01 2.19D-01 2.42D-01 CP: 5.96D-01 2.99D-01 6.14D-01 6.92D-01 9.46D-01 CP: 9.50D-01 1.39D+00 1.63D+00 1.33D+00 E= -4819.78947486673 Delta-E= -0.000000919736 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.78947486673 IErMin=15 ErrMin= 3.88D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-07 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.151D-02-0.612D-05 0.729D-04 0.178D-03 0.130D-02 Coeff-Com: -0.168D-02 0.163D-01 0.238D-02-0.590D-02-0.201D+00-0.416D+00 Coeff-Com: -0.418D-01 0.843D+00 0.805D+00 Coeff: 0.105D-03-0.151D-02-0.612D-05 0.729D-04 0.178D-03 0.130D-02 Coeff: -0.168D-02 0.163D-01 0.238D-02-0.590D-02-0.201D+00-0.416D+00 Coeff: -0.418D-01 0.843D+00 0.805D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=2.18D-04 DE=-9.20D-07 OVMax= 6.07D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 9.99D-01 9.41D-01 1.32D-01 2.18D-01 2.43D-01 CP: 5.97D-01 3.02D-01 6.17D-01 7.16D-01 1.01D+00 CP: 1.07D+00 1.78D+00 2.31D+00 2.40D+00 9.57D-01 E= -4819.78947547911 Delta-E= -0.000000612385 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.78947547911 IErMin=16 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 7.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-04-0.944D-03 0.623D-05-0.315D-03-0.560D-04-0.758D-03 Coeff-Com: 0.199D-02 0.639D-02 0.695D-03-0.972D-02-0.152D+00-0.337D+00 Coeff-Com: -0.168D+00 0.418D+00 0.792D+00 0.450D+00 Coeff: 0.805D-04-0.944D-03 0.623D-05-0.315D-03-0.560D-04-0.758D-03 Coeff: 0.199D-02 0.639D-02 0.695D-03-0.972D-02-0.152D+00-0.337D+00 Coeff: -0.168D+00 0.418D+00 0.792D+00 0.450D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.24D-07 MaxDP=9.75D-05 DE=-6.12D-07 OVMax= 3.61D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 9.99D-01 9.41D-01 1.32D-01 2.18D-01 2.43D-01 CP: 5.96D-01 3.04D-01 6.16D-01 7.29D-01 1.04D+00 CP: 1.13D+00 1.96D+00 2.65D+00 2.78D+00 1.62D+00 CP: 7.23D-01 E= -4819.78947570130 Delta-E= -0.000000222182 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.78947570130 IErMin=17 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 2.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-04-0.164D-03 0.161D-04-0.511D-03-0.113D-03 0.590D-05 Coeff-Com: 0.178D-02 0.401D-02 0.566D-02 0.160D-02-0.572D-01-0.150D+00 Coeff-Com: -0.116D+00 0.400D-01 0.359D+00 0.326D+00 0.585D+00 Coeff: 0.190D-04-0.164D-03 0.161D-04-0.511D-03-0.113D-03 0.590D-05 Coeff: 0.178D-02 0.401D-02 0.566D-02 0.160D-02-0.572D-01-0.150D+00 Coeff: -0.116D+00 0.400D-01 0.359D+00 0.326D+00 0.585D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=7.86D-05 DE=-2.22D-07 OVMax= 4.93D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 8.22D-08 CP: 9.99D-01 9.41D-01 1.31D-01 2.16D-01 2.43D-01 CP: 5.95D-01 3.06D-01 6.15D-01 7.38D-01 1.05D+00 CP: 1.15D+00 2.06D+00 2.88D+00 3.00D+00 1.81D+00 CP: 1.06D+00 1.16D+00 E= -4819.78947578511 Delta-E= -0.000000083819 Rises=F Damp=F DIIS: error= 9.46D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.78947578511 IErMin=18 ErrMin= 9.46D-06 ErrMax= 9.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04 0.359D-03 0.303D-04-0.133D-03-0.132D-03 0.678D-03 Coeff-Com: -0.758D-04 0.223D-02 0.443D-02 0.448D-02 0.532D-02-0.392D-02 Coeff-Com: -0.315D-01-0.150D+00-0.431D-01 0.769D-01 0.517D+00 0.618D+00 Coeff: -0.265D-04 0.359D-03 0.303D-04-0.133D-03-0.132D-03 0.678D-03 Coeff: -0.758D-04 0.223D-02 0.443D-02 0.448D-02 0.532D-02-0.392D-02 Coeff: -0.315D-01-0.150D+00-0.431D-01 0.769D-01 0.517D+00 0.618D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=8.46D-05 DE=-8.38D-08 OVMax= 1.76D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 9.99D-01 9.41D-01 1.32D-01 2.16D-01 2.44D-01 CP: 5.95D-01 3.06D-01 6.15D-01 7.45D-01 1.07D+00 CP: 1.19D+00 2.16D+00 3.00D+00 3.00D+00 2.11D+00 CP: 1.30D+00 1.73D+00 1.31D+00 E= -4819.78947582240 Delta-E= -0.000000037282 Rises=F Damp=F DIIS: error= 7.10D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.78947582240 IErMin=19 ErrMin= 7.10D-06 ErrMax= 7.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 5.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-04 0.324D-03 0.288D-04 0.169D-04-0.109D-03 0.782D-03 Coeff-Com: -0.599D-03 0.170D-02 0.261D-02 0.358D-02 0.114D-01 0.178D-01 Coeff-Com: -0.142D-01-0.118D+00-0.870D-01 0.985D-02 0.297D+00 0.441D+00 Coeff-Com: 0.434D+00 Coeff: -0.268D-04 0.324D-03 0.288D-04 0.169D-04-0.109D-03 0.782D-03 Coeff: -0.599D-03 0.170D-02 0.261D-02 0.358D-02 0.114D-01 0.178D-01 Coeff: -0.142D-01-0.118D+00-0.870D-01 0.985D-02 0.297D+00 0.441D+00 Coeff: 0.434D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=3.51D-05 DE=-3.73D-08 OVMax= 8.03D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 9.99D-01 9.41D-01 1.32D-01 2.17D-01 2.44D-01 CP: 5.96D-01 3.06D-01 6.15D-01 7.47D-01 1.07D+00 CP: 1.19D+00 2.19D+00 3.00D+00 3.00D+00 2.24D+00 CP: 1.40D+00 1.95D+00 1.70D+00 1.22D+00 E= -4819.78947583892 Delta-E= -0.000000016524 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78947583892 IErMin=20 ErrMin= 3.22D-06 ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-09 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-05 0.432D-04 0.133D-04 0.327D-04-0.383D-04 0.467D-03 Coeff-Com: -0.385D-03 0.672D-03 0.216D-03 0.181D-02 0.331D-02 0.108D-01 Coeff-Com: -0.163D-01 0.253D-02-0.155D-01-0.533D-02-0.830D-01-0.126D+00 Coeff-Com: 0.273D+00 0.953D+00 Coeff: -0.676D-05 0.432D-04 0.133D-04 0.327D-04-0.383D-04 0.467D-03 Coeff: -0.385D-03 0.672D-03 0.216D-03 0.181D-02 0.331D-02 0.108D-01 Coeff: -0.163D-01 0.253D-02-0.155D-01-0.533D-02-0.830D-01-0.126D+00 Coeff: 0.273D+00 0.953D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=4.34D-05 DE=-1.65D-08 OVMax= 9.00D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.78947584556 Delta-E= -0.000000006636 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78947584556 IErMin=20 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 6.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.936D-05-0.172D-03-0.523D-04 0.107D-04 0.159D-03 0.909D-04 Coeff-Com: 0.300D-03-0.104D-03 0.142D-02-0.457D-02-0.215D-02-0.186D-01 Coeff-Com: 0.787D-01 0.541D-01 0.112D-01-0.277D+00-0.428D+00-0.605D-01 Coeff-Com: 0.950D+00 0.696D+00 Coeff: 0.936D-05-0.172D-03-0.523D-04 0.107D-04 0.159D-03 0.909D-04 Coeff: 0.300D-03-0.104D-03 0.142D-02-0.457D-02-0.215D-02-0.186D-01 Coeff: 0.787D-01 0.541D-01 0.112D-01-0.277D+00-0.428D+00-0.605D-01 Coeff: 0.950D+00 0.696D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.42D-08 MaxDP=3.62D-05 DE=-6.64D-09 OVMax= 7.20D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 9.42D-08 CP: 1.00D+00 E= -4819.78947584851 Delta-E= -0.000000002950 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78947584851 IErMin=20 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-10 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-04-0.370D-04-0.112D-05 0.443D-04 0.108D-03 0.425D-03 Coeff-Com: 0.769D-03 0.167D-02-0.281D-02-0.112D-02-0.112D-01 0.360D-01 Coeff-Com: 0.289D-01 0.143D-01-0.137D+00-0.186D+00-0.754D-01 0.291D+00 Coeff-Com: 0.385D+00 0.656D+00 Coeff: -0.856D-04-0.370D-04-0.112D-05 0.443D-04 0.108D-03 0.425D-03 Coeff: 0.769D-03 0.167D-02-0.281D-02-0.112D-02-0.112D-01 0.360D-01 Coeff: 0.289D-01 0.143D-01-0.137D+00-0.186D+00-0.754D-01 0.291D+00 Coeff: 0.385D+00 0.656D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=1.20D-05 DE=-2.95D-09 OVMax= 2.44D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.30D+00 E= -4819.78947584888 Delta-E= -0.000000000371 Rises=F Damp=F DIIS: error= 4.04D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78947584888 IErMin=20 ErrMin= 4.04D-07 ErrMax= 4.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-11 BMatP= 6.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-05-0.149D-04-0.894D-04 0.590D-04 0.233D-03 0.660D-03 Coeff-Com: 0.738D-03-0.206D-02-0.219D-02-0.161D-02-0.147D-02 0.633D-02 Coeff-Com: 0.127D-01 0.106D-01 0.412D-01-0.317D-01-0.237D+00-0.280D-01 Coeff-Com: 0.503D+00 0.728D+00 Coeff: -0.582D-05-0.149D-04-0.894D-04 0.590D-04 0.233D-03 0.660D-03 Coeff: 0.738D-03-0.206D-02-0.219D-02-0.161D-02-0.147D-02 0.633D-02 Coeff: 0.127D-01 0.106D-01 0.412D-01-0.317D-01-0.237D+00-0.280D-01 Coeff: 0.503D+00 0.728D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=9.38D-06 DE=-3.71D-10 OVMax= 2.28D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.53D+00 1.81D+00 E= -4819.78947584862 Delta-E= 0.000000000258 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.78947584888 IErMin=19 ErrMin= 4.04D-07 ErrMax= 5.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 5.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04-0.999D-04 0.323D-04 0.190D-04 0.222D-03 0.136D-03 Coeff-Com: -0.128D-02-0.132D-02 0.149D-02-0.771D-02-0.468D-04 0.729D-02 Coeff-Com: 0.343D-01 0.634D-01-0.730D-02-0.247D+00-0.882D-01 0.262D+00 Coeff-Com: 0.619D+00 0.365D+00 Coeff: 0.108D-04-0.999D-04 0.323D-04 0.190D-04 0.222D-03 0.136D-03 Coeff: -0.128D-02-0.132D-02 0.149D-02-0.771D-02-0.468D-04 0.729D-02 Coeff: 0.343D-01 0.634D-01-0.730D-02-0.247D+00-0.882D-01 0.262D+00 Coeff: 0.619D+00 0.365D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.69D-09 MaxDP=1.87D-06 DE= 2.58D-10 OVMax= 3.75D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 5.77D-09 CP: 1.00D+00 1.58D+00 1.82D+00 9.56D-01 E= -4819.78947584928 Delta-E= -0.000000000658 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78947584928 IErMin=18 ErrMin= 4.04D-07 ErrMax= 4.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-11 BMatP= 5.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-05-0.190D-04-0.950D-04-0.127D-03 0.633D-05 0.651D-03 Coeff-Com: 0.213D-02 0.369D-02-0.547D-02-0.395D-02-0.107D-02 0.169D-01 Coeff-Com: 0.172D-01 0.339D-02-0.836D-01-0.166D-01 0.233D-01 0.208D+00 Coeff-Com: 0.129D+00 0.706D+00 Coeff: 0.867D-05-0.190D-04-0.950D-04-0.127D-03 0.633D-05 0.651D-03 Coeff: 0.213D-02 0.369D-02-0.547D-02-0.395D-02-0.107D-02 0.169D-01 Coeff: 0.172D-01 0.339D-02-0.836D-01-0.166D-01 0.233D-01 0.208D+00 Coeff: 0.129D+00 0.706D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.61D-09 MaxDP=8.94D-07 DE=-6.58D-10 OVMax= 5.18D-06 SCF Done: E(RB3LYP) = -4819.78947585 A.U. after 25 cycles NFock= 25 Conv=0.66D-08 -V/T= 2.0168 KE= 4.740293947333D+03 PE=-4.869397281540D+04 EE= 2.047131960751D+04 Leave Link 502 at Tue Apr 1 00:18:11 2025, MaxMem= 4026531840 cpu: 10993.8 elap: 612.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 00:18:11 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74599 LenP2D= 215529. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 00:18:12 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 00:18:12 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 00:19:31 2025, MaxMem= 4026531840 cpu: 1415.4 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.65904616D+01 3.17359905D+00-7.27987658D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000431212 0.002263285 -0.002012012 2 1 -0.000580033 -0.003379280 0.000287619 3 6 -0.002124770 -0.000989715 -0.000234668 4 1 0.000127812 0.000250186 0.002253558 5 6 0.002650103 0.000925058 -0.000078211 6 1 -0.000394115 0.000920106 0.001431930 7 1 -0.001232061 -0.000787935 -0.000178310 8 6 0.001569235 0.000946201 -0.000232347 9 7 0.000053937 -0.000703906 -0.001037655 10 6 -0.000000299 -0.000319455 -0.000247603 11 1 0.000265903 0.000352914 -0.000332868 12 7 -0.001282557 0.000862084 -0.000175042 13 6 -0.001110959 -0.000707605 0.001757965 14 1 0.000326785 -0.000353666 -0.000379067 15 6 0.001493021 0.002251335 -0.002137425 16 8 -0.001050108 -0.001270103 -0.000023644 17 7 0.002478454 -0.000250210 -0.000333554 18 1 -0.000323042 0.000758152 0.000252618 19 6 -0.001194891 0.000850133 -0.000006801 20 1 0.001152997 -0.000029619 0.000355712 21 6 -0.000195348 -0.000931903 0.000455969 22 1 0.000877912 -0.000434350 -0.000644190 23 1 -0.000173500 0.000915668 -0.000674986 24 16 -0.001183846 0.001886420 0.001146834 25 6 -0.000252666 -0.003643943 0.000210684 26 8 0.001946117 -0.000901046 -0.001673099 27 7 0.001359494 0.001013480 -0.004501918 28 1 -0.000201238 -0.000956094 0.000542055 29 6 0.001210978 -0.000343293 0.001916031 30 1 -0.000336504 0.000601828 0.000519657 31 6 -0.001042337 0.000186321 -0.001276940 32 1 0.000063374 0.000102953 0.000257813 33 1 -0.000329475 -0.000315673 0.000084562 34 16 0.000596739 -0.000496461 -0.000915040 35 6 -0.001355978 0.001461264 0.000912570 36 8 0.002263580 -0.000069800 -0.000208409 37 7 -0.000483534 -0.000262288 0.001072881 38 1 -0.000308709 -0.001181383 -0.001295336 39 6 0.000258919 0.001049112 0.000883520 40 1 0.000783901 -0.000173334 -0.000432446 41 6 -0.000808664 0.001206425 -0.000223874 42 1 -0.000305079 0.000586246 0.000947160 43 1 0.000209959 0.000429736 0.000185817 44 6 -0.001927225 -0.002043349 -0.000523717 45 7 0.001129947 -0.000302430 -0.000017359 46 6 -0.000196937 -0.000530009 -0.001822364 47 1 -0.000624921 -0.000384879 0.000057778 48 7 -0.000338332 0.002213668 0.000847910 49 6 0.001441740 0.002144810 0.001372301 50 1 0.000381527 0.000215318 0.000122758 51 6 -0.002347041 -0.000138148 0.001414244 52 8 0.002733899 0.001028236 0.000998248 53 26 0.002234684 -0.003824232 0.000739424 54 6 0.001224941 -0.000623423 0.001110404 55 6 -0.001744010 0.002224358 0.002348609 56 6 -0.001283340 0.000813718 -0.002386314 57 6 0.000897826 -0.001336803 -0.001098641 58 7 -0.003102543 0.001125370 -0.004234993 59 6 -0.001478159 0.000211324 0.000235538 60 6 0.001553025 -0.001427849 0.000423579 61 6 0.000596647 0.001912135 0.002274595 62 6 0.003459031 -0.002614512 -0.000833692 63 6 0.000254517 0.000129542 0.000269324 64 6 -0.001200187 -0.000997902 0.000291251 65 6 0.000490461 0.001853948 0.000274252 66 6 -0.000504898 -0.001652782 0.003263712 67 8 -0.002978453 -0.000758394 0.001551651 68 8 0.002609540 0.002352478 -0.003758388 69 7 -0.000119878 -0.000765585 -0.001611436 70 6 0.001525471 -0.000462270 -0.001390947 71 6 -0.000809919 0.000912316 0.002210595 72 6 0.001706679 -0.000652505 0.001910766 73 6 -0.000086725 -0.001656930 0.000551089 74 6 -0.000266578 0.000294628 -0.000088021 75 6 0.000690150 -0.001090895 -0.001236583 76 6 -0.000216821 -0.000136541 0.000796617 77 7 0.000793280 -0.001505837 0.000361981 78 6 0.000931893 -0.000580305 0.000899884 79 6 -0.001439126 0.001292677 -0.000748477 80 6 -0.001144826 0.000809125 0.000702998 81 6 0.000368081 0.000197285 0.001469066 82 6 0.000113966 0.000548625 -0.000821728 83 6 -0.000377306 0.001209480 0.000613592 84 6 -0.000216314 -0.000407782 -0.000276432 85 7 0.000752544 0.000404845 0.002176988 86 6 0.000017774 0.000999660 -0.000365751 87 6 -0.000667739 -0.000274759 -0.001311207 88 6 -0.000906708 0.000915061 -0.001357881 89 6 -0.001006977 0.000187454 -0.000522969 90 6 0.000026976 -0.000105080 -0.000059666 91 6 0.000588364 0.000674863 -0.000473048 92 6 -0.003766627 0.000034591 0.000552669 93 6 0.005765567 0.004374796 -0.007349047 94 8 -0.003679718 -0.003182021 0.002526048 95 8 0.000554049 -0.000088589 0.004217242 96 1 0.000234044 -0.000136844 0.000042508 97 1 0.000032214 -0.000334246 0.000141088 98 1 -0.000037821 0.000083336 0.000223491 99 1 0.000084003 -0.000020245 0.000456253 100 1 -0.000171441 -0.000281367 -0.000000197 101 1 0.000312535 -0.000234334 0.000219343 102 1 -0.000059932 0.000087845 0.000027740 103 1 -0.000262399 -0.000009990 -0.000281132 104 1 -0.000050855 0.000015015 -0.000281800 105 1 -0.000586488 -0.000001638 0.000087605 106 1 0.000146849 -0.000107505 -0.000466105 107 1 0.000195681 0.000015536 0.000074108 108 1 -0.000174282 0.000161354 0.000010333 109 1 0.000039771 -0.000411636 0.000783572 110 1 0.000226364 0.000091191 -0.000040139 111 1 -0.000031094 0.000968332 0.000104890 112 1 0.000214611 -0.000429877 0.000420506 113 1 0.000140521 0.000156229 -0.000062341 114 1 0.000201053 0.000067045 0.000078536 115 1 0.000174936 -0.000406523 -0.000406882 116 1 0.000958608 -0.000283436 0.000198909 117 1 0.000100173 0.000199919 -0.001267831 118 1 0.000958175 -0.000060637 0.000449239 119 1 -0.000341818 -0.000367466 0.000358032 120 1 -0.001598802 -0.001392025 -0.000836980 121 1 0.000244225 0.001361377 -0.000967656 122 1 -0.000128191 -0.000160195 0.000056904 123 1 -0.000107789 -0.000225561 -0.000277291 124 1 -0.000196239 0.000219792 -0.000021238 125 1 -0.000577488 -0.000070191 0.000550562 126 1 0.000098116 -0.000223396 -0.000316042 127 1 -0.000738084 -0.000336397 0.000343412 128 6 0.002150827 0.000404181 -0.000701424 129 8 -0.001484918 0.000789157 0.000399574 130 6 -0.000163106 -0.000243125 0.000093991 131 1 -0.000021217 -0.000351083 0.000260927 132 1 0.000163573 -0.000016797 -0.000143178 133 1 -0.000007481 0.000203541 -0.000290317 134 7 -0.000388388 -0.001295532 0.000896155 135 1 0.000238588 0.000090977 0.000034940 136 1 -0.000077178 0.000108316 0.000208182 137 6 -0.001866166 -0.000314688 0.001055813 138 8 0.001302585 -0.000063006 0.001618810 139 6 0.000284378 0.000141215 0.000262819 140 1 0.000115733 0.000035882 -0.000177494 141 1 -0.000093067 0.000091257 -0.000003352 142 1 0.000056625 -0.000061245 -0.000010188 143 7 -0.000453662 -0.001538563 -0.001444766 144 1 -0.000403817 0.000559520 -0.003116803 145 1 0.000224509 0.000059362 0.000576344 146 6 -0.002083106 0.000452931 0.005212988 147 8 0.000873396 0.000517310 -0.002170414 148 6 -0.001724189 -0.001231570 -0.002466517 149 1 0.000020222 0.001585476 -0.001554456 150 1 -0.000973065 -0.000299816 -0.000052579 151 1 0.000097587 0.000150750 0.000275718 152 7 0.000954499 -0.001879031 0.001152083 153 1 -0.000256791 0.000953698 -0.000128731 154 1 -0.000047515 0.000363076 0.000294512 ------------------------------------------------------------------- Cartesian Forces: Max 0.007349047 RMS 0.001258541 Leave Link 716 at Tue Apr 1 00:19:31 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027999596 RMS 0.002510266 Search for a local minimum. Step number 7 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25103D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 DE= -1.17D-03 DEPred=-4.40D-03 R= 2.65D-01 Trust test= 2.65D-01 RLast= 4.97D-01 DXMaxT set to 1.06D-01 ITU= 0 -1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00230 0.00230 0.00230 0.00233 Eigenvalues --- 0.00236 0.00247 0.00251 0.00259 0.00266 Eigenvalues --- 0.00275 0.00277 0.00306 0.00387 0.00433 Eigenvalues --- 0.00442 0.00455 0.00497 0.00531 0.00533 Eigenvalues --- 0.00610 0.00691 0.00761 0.00774 0.00779 Eigenvalues --- 0.00783 0.00787 0.00788 0.00897 0.00903 Eigenvalues --- 0.00931 0.00955 0.00995 0.01025 0.01043 Eigenvalues --- 0.01055 0.01083 0.01108 0.01171 0.01176 Eigenvalues --- 0.01242 0.01286 0.01310 0.01339 0.01357 Eigenvalues --- 0.01371 0.01393 0.01410 0.01416 0.01469 Eigenvalues --- 0.01512 0.01516 0.01557 0.01572 0.01588 Eigenvalues --- 0.01600 0.01627 0.01669 0.01721 0.01799 Eigenvalues --- 0.01842 0.01861 0.01894 0.01903 0.01921 Eigenvalues --- 0.01934 0.01958 0.01967 0.01989 0.01999 Eigenvalues --- 0.02005 0.02013 0.02026 0.02061 0.02073 Eigenvalues --- 0.02090 0.02101 0.02128 0.02152 0.02164 Eigenvalues --- 0.02177 0.02190 0.02212 0.02219 0.02228 Eigenvalues --- 0.02230 0.02242 0.02246 0.02253 0.02349 Eigenvalues --- 0.02380 0.02399 0.02446 0.02558 0.02566 Eigenvalues --- 0.02816 0.02902 0.03025 0.03190 0.03455 Eigenvalues --- 0.03621 0.03812 0.03868 0.03894 0.03995 Eigenvalues --- 0.04042 0.04172 0.04184 0.04225 0.04311 Eigenvalues --- 0.04389 0.04561 0.04617 0.04897 0.05055 Eigenvalues --- 0.05069 0.05138 0.05191 0.05200 0.05232 Eigenvalues --- 0.05326 0.05363 0.05391 0.05401 0.05429 Eigenvalues --- 0.05499 0.05554 0.05563 0.05644 0.05654 Eigenvalues --- 0.05668 0.05744 0.05794 0.06172 0.06237 Eigenvalues --- 0.06333 0.06454 0.06843 0.06876 0.07050 Eigenvalues --- 0.07076 0.07084 0.07086 0.07093 0.07096 Eigenvalues --- 0.07164 0.07199 0.07235 0.07281 0.07386 Eigenvalues --- 0.07446 0.07516 0.07520 0.07832 0.08524 Eigenvalues --- 0.08957 0.09321 0.09385 0.09466 0.09506 Eigenvalues --- 0.09720 0.09809 0.09827 0.10567 0.10742 Eigenvalues --- 0.11225 0.11487 0.11772 0.12290 0.12529 Eigenvalues --- 0.12866 0.12873 0.12995 0.13139 0.13171 Eigenvalues --- 0.13288 0.13876 0.13989 0.14446 0.14723 Eigenvalues --- 0.15347 0.15578 0.15664 0.15903 0.15990 Eigenvalues --- 0.15992 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16013 0.16044 0.16110 0.16334 Eigenvalues --- 0.16535 0.16846 0.16921 0.17247 0.17270 Eigenvalues --- 0.17821 0.18252 0.18756 0.18916 0.19074 Eigenvalues --- 0.19194 0.19395 0.19415 0.19493 0.20050 Eigenvalues --- 0.20110 0.21102 0.21115 0.21284 0.21680 Eigenvalues --- 0.21830 0.21974 0.22001 0.22021 0.22301 Eigenvalues --- 0.22423 0.22485 0.22629 0.22720 0.22977 Eigenvalues --- 0.23287 0.23364 0.23433 0.23680 0.23744 Eigenvalues --- 0.23780 0.23803 0.23858 0.23938 0.23986 Eigenvalues --- 0.24080 0.24390 0.24566 0.24726 0.24815 Eigenvalues --- 0.24944 0.24948 0.24956 0.24961 0.24966 Eigenvalues --- 0.24969 0.24969 0.24972 0.24974 0.24982 Eigenvalues --- 0.24984 0.24990 0.24993 0.24996 0.24996 Eigenvalues --- 0.24996 0.24998 0.24998 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26298 0.26765 0.27290 Eigenvalues --- 0.27416 0.27676 0.27858 0.27963 0.28171 Eigenvalues --- 0.28375 0.28466 0.28614 0.28649 0.28707 Eigenvalues --- 0.29052 0.29607 0.29855 0.30335 0.30584 Eigenvalues --- 0.30708 0.31249 0.31642 0.32377 0.32421 Eigenvalues --- 0.32456 0.32492 0.32543 0.32741 0.33291 Eigenvalues --- 0.33440 0.33548 0.33602 0.33875 0.33894 Eigenvalues --- 0.33907 0.33933 0.33949 0.33958 0.33972 Eigenvalues --- 0.33980 0.33995 0.34050 0.34059 0.34091 Eigenvalues --- 0.34114 0.34137 0.34147 0.34180 0.34188 Eigenvalues --- 0.34192 0.34194 0.34204 0.34212 0.34229 Eigenvalues --- 0.34255 0.34262 0.34272 0.34275 0.34291 Eigenvalues --- 0.34309 0.34323 0.34375 0.34389 0.34410 Eigenvalues --- 0.34413 0.34417 0.34423 0.34426 0.34435 Eigenvalues --- 0.34480 0.34487 0.34488 0.34496 0.34502 Eigenvalues --- 0.34507 0.34522 0.34527 0.34540 0.34594 Eigenvalues --- 0.34614 0.34615 0.34758 0.34822 0.35022 Eigenvalues --- 0.35517 0.35635 0.35709 0.35730 0.35798 Eigenvalues --- 0.36061 0.36096 0.36127 0.36243 0.36263 Eigenvalues --- 0.36343 0.36586 0.36725 0.37375 0.37610 Eigenvalues --- 0.38632 0.38776 0.38922 0.39663 0.39790 Eigenvalues --- 0.40803 0.41657 0.42331 0.42694 0.42881 Eigenvalues --- 0.43493 0.44568 0.44729 0.44799 0.45104 Eigenvalues --- 0.45174 0.45297 0.45453 0.45467 0.45577 Eigenvalues --- 0.45643 0.45975 0.46027 0.46188 0.46233 Eigenvalues --- 0.46987 0.47550 0.47923 0.48206 0.48587 Eigenvalues --- 0.48851 0.48911 0.49054 0.49281 0.50034 Eigenvalues --- 0.50471 0.50683 0.51002 0.51398 0.51765 Eigenvalues --- 0.52284 0.52724 0.53298 0.53433 0.55228 Eigenvalues --- 0.60335 0.61778 0.73470 0.76755 0.79148 Eigenvalues --- 0.80808 0.82904 0.90342 0.91017 0.91702 Eigenvalues --- 0.92909 0.93008 0.93600 0.93769 1.18385 Eigenvalues --- 1.35757 RFO step: Lambda=-9.55810911D-03 EMin= 1.87355987D-03 Quartic linear search produced a step of -0.42424. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.11969766 RMS(Int)= 0.00242742 Iteration 2 RMS(Cart)= 0.00863075 RMS(Int)= 0.00004339 Iteration 3 RMS(Cart)= 0.00003594 RMS(Int)= 0.00004271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004271 ITry= 1 IFail=0 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92520 0.00239 -0.00166 0.00383 0.00216 1.92736 R2 2.76716 0.00208 -0.00265 0.00691 0.00426 2.77142 R3 2.60419 -0.00033 0.00077 -0.00062 0.00016 2.60435 R4 2.07007 0.00024 -0.00049 0.00109 0.00060 2.07066 R5 2.94012 0.00046 -0.00093 0.00221 0.00128 2.94140 R6 2.90159 -0.00009 0.00210 -0.00211 -0.00002 2.90158 R7 2.07818 -0.00055 -0.00006 -0.00136 -0.00142 2.07676 R8 2.06645 -0.00021 -0.00018 -0.00010 -0.00028 2.06617 R9 2.82851 -0.00020 -0.00078 -0.00137 -0.00215 2.82636 R10 2.62212 0.00072 -0.00095 0.00306 0.00211 2.62423 R11 2.60556 0.00145 0.00212 0.00256 0.00467 2.61023 R12 2.50760 -0.00009 -0.00255 -0.00016 -0.00271 2.50489 R13 2.04053 -0.00004 -0.00023 0.00004 -0.00019 2.04034 R14 2.58850 0.00091 0.00560 0.00046 0.00606 2.59456 R15 2.59488 -0.00042 -0.00295 -0.00048 -0.00343 2.59145 R16 3.73894 -0.00029 -0.00621 -0.00145 -0.00766 3.73128 R17 2.03975 -0.00058 -0.00002 -0.00125 -0.00127 2.03848 R18 2.31814 -0.00069 -0.00032 -0.00083 -0.00115 2.31699 R19 2.57956 -0.00143 -0.00112 -0.00143 -0.00255 2.57700 R20 1.91653 -0.00001 0.00006 -0.00011 -0.00006 1.91647 R21 2.76468 0.00107 -0.00211 0.00246 0.00035 2.76503 R22 2.60018 -0.00019 0.00070 0.00151 0.00221 2.60240 R23 2.06717 0.00022 -0.00068 0.00155 0.00087 2.06804 R24 2.91569 -0.00404 -0.00126 -0.00258 -0.00384 2.91185 R25 2.90842 0.00601 0.00132 -0.00390 -0.00258 2.90583 R26 2.07174 -0.00031 -0.00008 -0.00041 -0.00048 2.07126 R27 2.06643 0.00012 0.00024 -0.00059 -0.00035 2.06608 R28 3.45983 0.00178 0.00072 -0.00531 -0.00459 3.45524 R29 3.55990 -0.00146 -0.00661 0.00811 0.00151 3.56140 R30 2.32256 0.00201 -0.00130 0.00462 0.00333 2.32589 R31 2.55643 -0.00026 -0.00105 -0.00156 -0.00262 2.55382 R32 1.91337 -0.00076 0.00032 -0.00141 -0.00109 1.91229 R33 2.74954 -0.00323 0.00053 -0.00292 -0.00239 2.74714 R34 2.57726 0.00255 0.00255 -0.00049 0.00206 2.57932 R35 2.07030 0.00007 0.00006 -0.00017 -0.00011 2.07019 R36 2.90692 -0.00081 -0.00065 0.00282 0.00220 2.90912 R37 2.91522 -0.00021 0.00198 0.00078 0.00279 2.91801 R38 2.06646 0.00016 0.00003 -0.00001 0.00002 2.06648 R39 2.06592 0.00007 0.00009 0.00009 0.00018 2.06609 R40 3.48331 -0.00197 -0.00009 0.00278 0.00273 3.48603 R41 3.55661 0.00010 -0.00202 0.00280 0.00078 3.55739 R42 2.33596 -0.00082 -0.00149 -0.00065 -0.00214 2.33382 R43 2.55878 0.00229 0.00272 -0.00095 0.00183 2.56061 R44 1.93073 -0.00178 -0.00180 0.00056 -0.00125 1.92948 R45 2.76989 -0.00009 -0.00031 0.00359 0.00331 2.77320 R46 2.06414 0.00052 -0.00025 0.00124 0.00099 2.06513 R47 2.91335 -0.00122 0.00299 -0.00663 -0.00360 2.90974 R48 2.92280 0.00053 0.00414 -0.00769 -0.00355 2.91925 R49 2.06595 0.00114 -0.00060 0.00079 0.00019 2.06614 R50 2.07398 -0.00041 -0.00013 -0.00033 -0.00046 2.07351 R51 2.83444 0.00140 0.00093 -0.00724 -0.00633 2.82811 R52 2.61409 0.00256 0.00094 0.00016 0.00108 2.61517 R53 2.61983 -0.00057 0.00234 0.00451 0.00684 2.62666 R54 2.49569 0.00172 -0.00229 -0.00205 -0.00434 2.49135 R55 2.04215 -0.00034 -0.00061 0.00073 0.00012 2.04228 R56 2.61513 0.00113 0.00616 -0.00070 0.00547 2.62060 R57 2.58154 0.00007 -0.00378 0.00170 -0.00210 2.57944 R58 3.70789 -0.00157 -0.00741 -0.00264 -0.01007 3.69782 R59 2.03923 0.00017 -0.00029 -0.00014 -0.00043 2.03880 R60 2.33153 0.00051 -0.00148 0.00053 -0.00096 2.33058 R61 2.57637 -0.00124 -0.00022 -0.00228 -0.00250 2.57387 R62 3.71764 -0.00132 0.00609 -0.01494 -0.00886 3.70878 R63 3.82608 -0.00313 -0.00501 0.00385 -0.00117 3.82492 R64 3.89733 0.00064 -0.00212 -0.00194 -0.00409 3.89323 R65 3.87363 -0.00081 0.00206 -0.00462 -0.00256 3.87106 R66 2.62408 -0.00145 -0.00192 -0.00269 -0.00461 2.61947 R67 2.63871 0.00089 0.00291 0.00182 0.00473 2.64344 R68 2.06465 -0.00054 -0.00057 0.00007 -0.00050 2.06415 R69 2.60768 0.00167 0.00399 0.00417 0.00817 2.61585 R70 2.64232 -0.00241 -0.00389 -0.00337 -0.00725 2.63506 R71 2.04979 -0.00018 0.00004 -0.00053 -0.00049 2.04930 R72 2.62326 0.00359 0.00249 0.00805 0.01054 2.63380 R73 2.64152 -0.00076 -0.00326 0.00008 -0.00318 2.63834 R74 2.04950 -0.00024 0.00029 -0.00228 -0.00199 2.04751 R75 2.64282 0.00134 0.00199 0.00193 0.00392 2.64674 R76 2.62036 -0.00128 -0.00243 -0.00209 -0.00452 2.61584 R77 2.04936 -0.00006 -0.00011 -0.00029 -0.00040 2.04896 R78 2.61840 -0.00187 0.00172 -0.00535 -0.00363 2.61477 R79 2.60236 0.00256 -0.00562 0.00829 0.00267 2.60503 R80 2.75287 0.00051 0.00305 -0.00085 0.00220 2.75508 R81 2.58687 0.00124 -0.00098 0.00418 0.00319 2.59006 R82 2.83257 -0.00112 -0.00065 -0.00461 -0.00526 2.82731 R83 2.74575 -0.00115 -0.00032 -0.00251 -0.00283 2.74292 R84 2.83407 -0.00004 -0.00036 0.00086 0.00051 2.83458 R85 2.07679 -0.00018 -0.00021 -0.00046 -0.00067 2.07612 R86 2.07956 -0.00029 -0.00016 -0.00099 -0.00115 2.07841 R87 2.07022 0.00011 -0.00019 -0.00049 -0.00068 2.06954 R88 2.93981 0.00115 0.00188 0.00121 0.00309 2.94290 R89 2.06572 0.00017 -0.00042 0.00065 0.00022 2.06594 R90 2.07023 0.00010 -0.00005 0.00017 0.00011 2.07034 R91 2.93584 -0.00011 -0.00623 0.00207 -0.00416 2.93168 R92 2.06779 -0.00004 -0.00040 0.00015 -0.00026 2.06753 R93 2.07666 -0.00012 -0.00033 0.00006 -0.00027 2.07639 R94 2.38375 -0.00342 0.00096 -0.00629 -0.00533 2.37841 R95 2.38731 -0.00488 0.00176 -0.00789 -0.00613 2.38118 R96 2.57669 0.00084 0.00491 -0.00215 0.00276 2.57945 R97 2.60040 -0.00236 -0.00368 0.00309 -0.00060 2.59981 R98 2.73011 0.00064 0.00101 0.00256 0.00357 2.73368 R99 2.60559 -0.00307 -0.00025 -0.00553 -0.00576 2.59983 R100 2.84045 -0.00089 0.00010 -0.00311 -0.00301 2.83744 R101 2.75008 -0.00029 -0.00082 0.01264 0.01183 2.76190 R102 2.83986 -0.00573 0.00016 0.00195 0.00211 2.84197 R103 2.07149 -0.00009 -0.00008 -0.00021 -0.00029 2.07121 R104 2.07837 -0.00030 -0.00006 -0.00087 -0.00093 2.07744 R105 2.06587 -0.00017 -0.00004 -0.00073 -0.00077 2.06510 R106 2.90287 0.00024 0.00109 -0.00133 -0.00023 2.90264 R107 2.06465 0.00002 0.00020 -0.00080 -0.00060 2.06405 R108 2.06723 -0.00005 -0.00033 0.00084 0.00051 2.06775 R109 2.06921 0.00011 -0.00022 0.00077 0.00054 2.06975 R110 2.07319 -0.00059 0.00028 -0.00254 -0.00226 2.07093 R111 2.57742 -0.00048 0.00399 -0.00212 0.00187 2.57929 R112 2.57284 0.00000 -0.00355 0.00195 -0.00164 2.57120 R113 2.72856 0.00406 0.00231 0.00577 0.00807 2.73664 R114 2.60515 0.00042 -0.00113 -0.00051 -0.00165 2.60350 R115 2.83924 -0.00025 -0.00004 -0.00180 -0.00184 2.83740 R116 2.75214 0.00168 0.00102 0.00270 0.00370 2.75584 R117 2.83777 0.00228 0.00021 0.00204 0.00220 2.83997 R118 2.07570 0.00028 -0.00013 -0.00006 -0.00018 2.07552 R119 2.07715 -0.00029 -0.00006 -0.00067 -0.00073 2.07643 R120 2.06474 -0.00044 -0.00003 -0.00145 -0.00148 2.06326 R121 2.90448 0.00023 -0.00017 0.00075 0.00058 2.90507 R122 2.06246 0.00040 -0.00003 0.00124 0.00120 2.06366 R123 2.06768 -0.00005 -0.00003 -0.00033 -0.00036 2.06732 R124 2.06996 0.00004 -0.00037 0.00062 0.00026 2.07022 R125 2.07428 -0.00060 0.00014 -0.00209 -0.00195 2.07233 R126 2.59278 0.00113 0.00333 0.00032 0.00364 2.59642 R127 2.57063 -0.00133 -0.00235 -0.00068 -0.00303 2.56760 R128 2.74882 0.00132 0.00006 0.00243 0.00249 2.75130 R129 2.58966 -0.00076 -0.00081 -0.00121 -0.00202 2.58764 R130 2.83650 -0.00055 -0.00032 -0.00117 -0.00149 2.83502 R131 2.76091 -0.00032 0.00216 0.00343 0.00559 2.76650 R132 2.83982 -0.00140 0.00100 -0.00081 0.00019 2.84001 R133 2.07656 -0.00022 -0.00011 -0.00065 -0.00076 2.07580 R134 2.07813 -0.00034 -0.00008 -0.00104 -0.00112 2.07702 R135 2.06762 -0.00023 0.00003 -0.00081 -0.00079 2.06684 R136 2.93431 -0.00043 0.00141 0.00210 0.00352 2.93783 R137 2.07477 -0.00047 -0.00010 -0.00175 -0.00185 2.07292 R138 2.07176 -0.00021 -0.00040 0.00001 -0.00039 2.07137 R139 2.95251 0.00052 -0.00760 0.00912 0.00152 2.95403 R140 2.07429 0.00015 -0.00022 0.00006 -0.00016 2.07413 R141 2.07468 -0.00066 -0.00015 -0.00135 -0.00150 2.07318 R142 2.38708 -0.00251 0.00279 -0.00533 -0.00254 2.38454 R143 2.37109 -0.00111 0.00020 -0.00339 -0.00319 2.36790 R144 2.31863 0.00169 -0.00081 0.00171 0.00090 2.31953 R145 2.87455 0.00033 -0.00042 0.00092 0.00050 2.87505 R146 2.07458 -0.00035 0.00010 -0.00114 -0.00104 2.07354 R147 2.06751 0.00005 0.00009 0.00003 0.00012 2.06763 R148 2.06286 0.00004 -0.00006 0.00024 0.00018 2.06304 R149 1.90717 -0.00011 -0.00013 -0.00002 -0.00015 1.90702 R150 1.90630 0.00007 0.00034 -0.00016 0.00017 1.90648 R151 2.31120 -0.00180 -0.00029 0.00030 0.00001 2.31121 R152 2.87989 -0.00003 -0.00177 0.00135 -0.00042 2.87948 R153 2.07131 -0.00013 0.00009 -0.00045 -0.00036 2.07096 R154 2.06920 -0.00008 -0.00011 -0.00011 -0.00022 2.06898 R155 2.06578 -0.00006 -0.00002 -0.00018 -0.00020 2.06558 R156 1.92883 0.00172 -0.00309 0.00361 0.00052 1.92935 R157 1.90535 0.00051 0.00005 0.00104 0.00109 1.90644 R158 2.32337 -0.00058 -0.00062 -0.00035 -0.00097 2.32240 R159 2.87556 -0.00286 -0.00098 -0.00156 -0.00255 2.87302 R160 2.06569 -0.00214 0.00024 -0.00166 -0.00142 2.06427 R161 2.06506 -0.00099 -0.00005 -0.00046 -0.00051 2.06455 R162 2.07182 -0.00000 -0.00000 -0.00057 -0.00057 2.07125 R163 1.92708 0.00034 -0.00107 0.00140 0.00033 1.92741 R164 1.91373 0.00018 -0.00001 0.00027 0.00027 1.91399 A1 1.97249 0.00002 0.00372 -0.00304 0.00072 1.97320 A2 2.00586 -0.00057 0.00309 -0.01015 -0.00700 1.99886 A3 2.09326 0.00041 0.00197 -0.00439 -0.00238 2.09088 A4 1.85210 0.00041 0.00034 0.00193 0.00226 1.85436 A5 1.91059 0.00100 -0.00034 0.00961 0.00927 1.91986 A6 1.99439 -0.00017 0.00067 -0.00132 -0.00062 1.99377 A7 1.92546 -0.00005 -0.00188 0.00161 -0.00031 1.92515 A8 1.85247 0.00007 -0.00002 -0.00029 -0.00033 1.85214 A9 1.92628 -0.00121 0.00107 -0.01123 -0.01016 1.91612 A10 1.87593 -0.00017 0.00197 -0.00099 0.00097 1.87690 A11 1.88511 0.00062 -0.00239 0.00412 0.00175 1.88686 A12 1.96604 -0.00025 -0.00180 0.00246 0.00068 1.96672 A13 1.86884 -0.00017 0.00158 -0.00331 -0.00174 1.86710 A14 1.87709 0.00064 0.00376 -0.00275 0.00100 1.87809 A15 1.98545 -0.00066 -0.00267 0.00001 -0.00264 1.98281 A16 2.07415 0.00072 0.00518 -0.00212 0.00306 2.07722 A17 2.30089 -0.00069 -0.00375 -0.00138 -0.00513 2.29576 A18 1.90659 -0.00004 -0.00148 0.00353 0.00204 1.90863 A19 1.81633 -0.00017 0.00143 -0.00304 -0.00161 1.81472 A20 2.16350 -0.00064 0.00126 -0.00419 -0.00294 2.16057 A21 1.99436 0.00021 -0.00013 0.00068 0.00055 1.99491 A22 2.12471 0.00042 -0.00114 0.00348 0.00234 2.12705 A23 1.81876 0.00018 -0.00193 0.00323 0.00130 1.82006 A24 2.22434 -0.00029 -0.00037 0.00021 -0.00016 2.22419 A25 2.23075 0.00013 0.00221 -0.00307 -0.00086 2.22989 A26 1.88867 -0.00019 0.00211 -0.00444 -0.00233 1.88634 A27 2.26706 0.00028 -0.00325 0.00493 0.00168 2.26874 A28 2.12741 -0.00009 0.00114 -0.00051 0.00063 2.12804 A29 2.13156 -0.00215 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-0.00373 -0.00584 -0.00959 -0.12911 D447 2.01298 -0.00127 -0.00378 -0.00705 -0.01086 2.00212 D448 0.89576 0.00093 0.00209 0.00682 0.00894 0.90470 D449 3.00293 0.00124 0.00499 0.00296 0.00798 3.01091 D450 -1.14776 0.00107 0.00494 0.00174 0.00671 -1.14105 Item Value Threshold Converged? Maximum Force 0.028000 0.002500 NO RMS Force 0.002510 0.001667 NO Maximum Displacement 1.035881 0.010000 NO RMS Displacement 0.125123 0.006667 NO Predicted change in Energy=-6.618020D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 00:19:32 2025, MaxMem= 4026531840 cpu: 6.8 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.645378 6.313287 18.169805 2 1 0 22.180415 5.444977 18.169944 3 6 0 21.572120 6.943004 19.492274 4 1 0 20.514815 7.174087 19.663646 5 6 0 22.093102 5.959061 20.580019 6 1 0 23.187510 5.915173 20.490045 7 1 0 21.870347 6.387799 21.560848 8 6 0 21.568335 4.570075 20.400321 9 7 0 22.159317 3.744012 19.453324 10 6 0 21.431357 2.637056 19.495187 11 1 0 21.632617 1.762907 18.894254 12 7 0 20.409378 2.667227 20.411553 13 6 0 20.499496 3.912892 20.977909 14 1 0 19.817377 4.240798 21.746558 15 6 0 22.322754 8.278367 19.596931 16 8 0 22.390400 8.896238 20.653803 17 7 0 13.043765 3.086357 26.375315 18 1 0 13.506797 2.906000 27.259384 19 6 0 13.893262 2.910246 25.197069 20 1 0 14.216252 3.881282 24.809274 21 6 0 15.106259 2.032630 25.561425 22 1 0 14.756576 1.092891 26.004105 23 1 0 15.667895 1.778869 24.658363 24 16 0 16.268596 2.775429 26.761590 25 6 0 13.181759 2.226246 24.017903 26 8 0 13.505516 2.532439 22.870596 27 7 0 12.046369 3.488187 20.036670 28 1 0 12.689133 4.248513 20.217721 29 6 0 12.265909 2.706755 18.830651 30 1 0 11.460935 2.881080 18.108331 31 6 0 13.629991 3.045446 18.202603 32 1 0 14.433052 2.749772 18.883398 33 1 0 13.732355 2.471669 17.277578 34 16 0 13.827168 4.845477 17.850420 35 6 0 12.232397 1.188148 19.108307 36 8 0 11.733466 0.417912 18.281847 37 7 0 12.852502 0.782775 20.242861 38 1 0 13.083153 1.474908 20.957191 39 6 0 12.846729 -0.627877 20.647364 40 1 0 12.930989 -1.217308 19.730999 41 6 0 14.006860 -0.978729 21.597045 42 1 0 13.844160 -0.458235 22.544696 43 1 0 13.927451 -2.053212 21.804776 44 6 0 15.375417 -0.685794 21.066987 45 7 0 16.020271 -1.561167 20.210810 46 6 0 17.196376 -0.998546 20.015060 47 1 0 17.978024 -1.428590 19.405092 48 7 0 17.390275 0.190283 20.702224 49 6 0 16.209724 0.387025 21.358553 50 1 0 16.027491 1.248243 21.982324 51 6 0 11.474628 -0.898541 21.303482 52 8 0 11.278704 -0.821480 22.518667 53 26 0 18.985115 1.323519 20.665730 54 6 0 20.748329 -0.969428 18.812645 55 6 0 20.270195 0.070620 23.515888 56 6 0 17.244872 3.690121 22.471646 57 6 0 17.652814 2.583627 17.781166 58 7 0 20.253139 -0.118671 21.070701 59 6 0 20.903279 -0.965101 20.190114 60 6 0 21.756024 -1.904585 20.908263 61 6 0 21.613030 -1.610740 22.239337 62 6 0 20.673828 -0.507358 22.324600 63 6 0 22.321620 -2.241619 23.401179 64 6 0 22.652473 -2.940132 20.306194 65 6 0 24.073824 -2.405108 19.961612 66 6 0 25.195677 -3.142306 20.739274 67 8 0 26.360874 -2.998185 20.285813 68 8 0 24.911879 -3.791854 21.781059 69 7 0 18.788607 1.797231 22.623737 70 6 0 19.391940 1.144146 23.659432 71 6 0 19.016337 1.717629 24.933280 72 6 0 18.152417 2.750103 24.649758 73 6 0 18.028242 2.791834 23.194106 74 6 0 19.511429 1.226612 26.263059 75 6 0 17.454136 3.676695 25.606607 76 6 0 18.405512 4.495405 26.492002 77 7 0 17.695886 2.864976 20.211568 78 6 0 17.089185 3.721001 21.084549 79 6 0 16.243145 4.662956 20.381614 80 6 0 16.359519 4.356269 19.043518 81 6 0 17.271933 3.221095 18.968698 82 6 0 15.405824 5.708054 21.060683 83 6 0 15.703795 4.993910 17.851049 84 6 0 16.055211 6.477932 17.657500 85 7 0 19.151427 0.863879 18.676425 86 6 0 18.510800 1.505997 17.644405 87 6 0 18.889476 0.918904 16.367044 88 6 0 19.773468 -0.089839 16.642783 89 6 0 19.919576 -0.096920 18.099426 90 6 0 18.371198 1.373981 15.034763 91 6 0 20.468807 -1.009313 15.678582 92 6 0 19.879120 -2.443667 15.570049 93 6 0 20.764283 -3.578995 16.179253 94 8 0 21.752671 -3.253756 16.893089 95 8 0 20.378893 -4.739402 15.905316 96 1 0 17.279613 1.271751 14.966776 97 1 0 18.607306 2.429627 14.840069 98 1 0 18.804326 0.784526 14.221638 99 1 0 14.770830 5.253887 21.833222 100 1 0 16.025365 6.469406 21.554513 101 1 0 14.750177 6.220037 20.353512 102 1 0 19.562263 0.132027 26.287434 103 1 0 20.522403 1.598326 26.482817 104 1 0 18.851720 1.540151 27.075892 105 1 0 22.753777 -1.476998 24.061171 106 1 0 21.642361 -2.849367 24.016737 107 1 0 23.144271 -2.876622 23.055670 108 1 0 18.890631 -2.500560 16.043696 109 1 0 19.712589 -2.699633 14.516326 110 1 0 15.732879 7.084037 18.509283 111 1 0 17.140617 6.585398 17.555070 112 1 0 15.575914 6.873688 16.754038 113 1 0 19.018099 3.852778 27.131574 114 1 0 19.081800 5.072531 25.852341 115 1 0 17.848225 5.191048 27.129560 116 1 0 24.259418 -2.463272 18.884949 117 1 0 24.168246 -1.345752 20.237593 118 1 0 20.438080 -0.536790 14.689108 119 1 0 21.524545 -1.115787 15.953481 120 1 0 22.798246 -3.735823 21.041599 121 1 0 22.205082 -3.384025 19.410040 122 1 0 17.238299 2.972509 16.857817 123 1 0 16.693063 4.439447 23.026606 124 1 0 20.689766 -0.350459 24.422901 125 1 0 21.295477 -1.718516 18.235911 126 1 0 16.015074 4.464704 16.947940 127 1 0 16.831567 4.378173 25.046834 128 6 0 20.534033 6.300336 17.354898 129 8 0 19.621803 7.113674 17.468596 130 6 0 20.560885 5.242682 16.261585 131 1 0 21.124371 5.611260 15.395192 132 1 0 21.020640 4.312037 16.607522 133 1 0 19.535188 5.043369 15.945264 134 7 0 22.909141 8.708868 18.443469 135 1 0 22.759659 8.198433 17.585855 136 1 0 23.341916 9.620129 18.432775 137 6 0 12.051227 4.040962 26.384275 138 8 0 11.672949 4.608035 25.368816 139 6 0 11.399510 4.288462 27.739203 140 1 0 10.415585 3.806111 27.754367 141 1 0 11.983965 3.908678 28.583531 142 1 0 11.241679 5.363182 27.861034 143 7 0 12.309672 1.244466 24.337138 144 1 0 11.962586 0.604965 23.620938 145 1 0 12.089749 1.062502 25.304759 146 6 0 10.872376 3.417950 20.729347 147 8 0 9.991516 2.612687 20.436130 148 6 0 10.730076 4.397097 21.883661 149 1 0 10.447729 3.846863 22.784096 150 1 0 11.641883 4.957941 22.101953 151 1 0 9.920066 5.098736 21.653589 152 7 0 10.491818 -1.204046 20.411357 153 1 0 10.653653 -0.921520 19.444783 154 1 0 9.546132 -1.111826 20.762100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0244125 0.0158424 0.0152031 Leave Link 202 at Tue Apr 1 00:19:32 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18624.3451004140 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 00:19:32 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74411 LenP2D= 214788. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.27D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1291 1289 1290 1291 1291 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 00:19:35 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 00:19:35 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.001253 0.002994 0.011710 Rot= 0.999999 0.000967 -0.000025 0.001025 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92853559803 Leave Link 401 at Tue Apr 1 00:19:46 2025, MaxMem= 4026531840 cpu: 186.3 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.71005363629 DIIS: error= 3.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.71005363629 IErMin= 1 ErrMin= 3.86D-03 ErrMax= 3.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-02 BMatP= 4.96D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.939 Goal= None Shift= 0.000 GapD= 0.939 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.68D-04 MaxDP=3.17D-02 OVMax= 4.01D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.67D-04 CP: 9.99D-01 E= -4819.79168833333 Delta-E= -0.081634697039 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79168833333 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 4.96D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.388D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.384D-01 0.104D+01 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=3.25D-02 DE=-8.16D-02 OVMax= 1.22D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-04 CP: 9.99D-01 1.04D+00 E= -4819.77227612403 Delta-E= 0.019412209298 Rises=F Damp=F DIIS: error= 5.74D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79168833333 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 5.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-02 BMatP= 1.20D-03 IDIUse=3 WtCom= 1.17D-01 WtEn= 8.83D-01 Coeff-Com: -0.431D-01 0.923D+00 0.120D+00 Coeff-En: 0.000D+00 0.925D+00 0.746D-01 Coeff: -0.503D-02 0.925D+00 0.799D-01 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=5.73D-02 DE= 1.94D-02 OVMax= 2.39D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.10D-05 CP: 9.99D-01 1.06D+00 -4.47D-01 E= -4819.77623067385 Delta-E= -0.003954549818 Rises=F Damp=F DIIS: error= 5.87D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79168833333 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 5.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-02 BMatP= 1.20D-03 IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.422D-01 0.633D+00 0.211D+00 0.199D+00 Coeff-En: 0.000D+00 0.680D+00 0.167D+00 0.154D+00 Coeff: -0.487D-02 0.674D+00 0.172D+00 0.159D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=3.02D-02 DE=-3.95D-03 OVMax= 1.40D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.95D-05 CP: 9.99D-01 1.06D+00 3.02D-01 1.23D-01 E= -4819.79212865706 Delta-E= -0.015897983216 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4819.79212865706 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: -0.305D-01 0.425D+00 0.115D+00 0.154D+00 0.336D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.156D+00 0.844D+00 Coeff: -0.300D-01 0.418D+00 0.113D+00 0.154D+00 0.345D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=2.58D-02 DE=-1.59D-02 OVMax= 1.54D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 5.39D-05 CP: 9.99D-01 1.08D+00 -2.39D-01 6.08D-01 -1.76D+00 E= -4819.78338209759 Delta-E= 0.008746559473 Rises=F Damp=F DIIS: error= 4.68D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4819.79212865706 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 4.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-03 BMatP= 7.41D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: -0.166D-01 0.205D+00 0.451D-01 0.594D-01 0.563D+00 0.144D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.770D+00 0.230D+00 Coeff: -0.164D-01 0.202D+00 0.443D-01 0.585D-01 0.566D+00 0.145D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=8.40D-05 MaxDP=1.52D-02 DE= 8.75D-03 OVMax= 7.49D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 9.99D-01 1.08D+00 -7.66D-02 4.27D-01 3.24D-01 CP: 1.17D-01 E= -4819.79197665635 Delta-E= -0.008594558756 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -4819.79212865706 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 7.41D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 EnCoef did 12 forward-backward iterations Coeff-Com: -0.838D-02 0.902D-01 0.276D-01-0.990D-02 0.518D+00 0.125D+00 Coeff-Com: 0.258D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.605D+00 0.103D+00 Coeff-En: 0.293D+00 Coeff: -0.825D-02 0.888D-01 0.271D-01-0.974D-02 0.519D+00 0.125D+00 Coeff: 0.258D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.07D-05 MaxDP=5.63D-03 DE=-8.59D-03 OVMax= 3.82D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 9.53D-06 CP: 9.99D-01 1.08D+00 1.37D-01 2.72D-01 -5.73D-02 CP: 3.85D-01 1.10D-01 E= -4819.79300212023 Delta-E= -0.001025463884 Rises=F Damp=F DIIS: error= 5.11D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79300212023 IErMin= 8 ErrMin= 5.11D-04 ErrMax= 5.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 7.41D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.11D-03 EnCoef did 2 forward-backward iterations Coeff-Com: -0.251D-02 0.167D-01 0.611D-02-0.357D-01 0.352D+00 0.396D-01 Coeff-Com: 0.303D+00 0.321D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.295D+00 0.000D+00 Coeff-En: 0.201D+00 0.504D+00 Coeff: -0.250D-02 0.166D-01 0.608D-02-0.355D-01 0.352D+00 0.394D-01 Coeff: 0.302D+00 0.322D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=3.01D-03 DE=-1.03D-03 OVMax= 2.13D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 4.42D-06 CP: 9.99D-01 1.08D+00 7.20D-02 3.03D-01 3.38D-01 CP: 2.42D-01 4.56D-01 2.78D-01 E= -4819.79309679709 Delta-E= -0.000094676860 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.79309679709 IErMin= 9 ErrMin= 4.04D-04 ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-05 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 EnCoef did 2 forward-backward iterations Coeff-Com: -0.532D-03-0.320D-02 0.502D-02-0.380D-01 0.204D+00-0.572D-02 Coeff-Com: 0.205D+00 0.299D+00 0.335D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.193D+00 0.000D+00 Coeff-En: 0.000D+00 0.214D+00 0.593D+00 Coeff: -0.530D-03-0.318D-02 0.499D-02-0.378D-01 0.204D+00-0.570D-02 Coeff: 0.204D+00 0.298D+00 0.336D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=1.29D-03 DE=-9.47D-05 OVMax= 7.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 9.99D-01 1.08D+00 1.16D-01 2.74D-01 3.48D-01 CP: 2.43D-01 4.67D-01 5.19D-01 4.29D-01 E= -4819.79320001183 Delta-E= -0.000103214745 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79320001183 IErMin=10 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-06 BMatP= 9.67D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.371D-04-0.523D-02 0.490D-02-0.240D-01 0.790D-01-0.198D-01 Coeff-Com: 0.841D-01 0.156D+00 0.261D+00 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.423D-01 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.958D+00 Coeff: 0.371D-04-0.522D-02 0.489D-02-0.240D-01 0.789D-01-0.198D-01 Coeff: 0.840D-01 0.156D+00 0.261D+00 0.465D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=6.46D-04 DE=-1.03D-04 OVMax= 4.12D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 9.70D-07 CP: 9.99D-01 1.08D+00 1.35D-01 2.59D-01 4.09D-01 CP: 2.29D-01 4.71D-01 5.24D-01 6.05D-01 9.65D-01 E= -4819.79321137957 Delta-E= -0.000011367734 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79321137957 IErMin=11 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 9.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.356D-02 0.154D-02-0.361D-02-0.121D-01-0.556D-02 Coeff-Com: -0.983D-02 0.481D-02 0.593D-01 0.240D+00 0.729D+00 Coeff: 0.263D-03-0.356D-02 0.154D-02-0.361D-02-0.121D-01-0.556D-02 Coeff: -0.983D-02 0.481D-02 0.593D-01 0.240D+00 0.729D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=2.99D-04 DE=-1.14D-05 OVMax= 6.48D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 6.39D-07 CP: 9.99D-01 1.08D+00 1.37D-01 2.59D-01 4.16D-01 CP: 2.35D-01 4.86D-01 5.64D-01 6.93D-01 1.37D+00 CP: 1.08D+00 E= -4819.79321179146 Delta-E= -0.000000411888 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79321179146 IErMin=11 ErrMin= 2.32D-05 ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-07 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.174D-02-0.920D-03 0.834D-02-0.545D-01 0.645D-02 Coeff-Com: -0.523D-01-0.751D-01-0.642D-01 0.600D-02 0.723D+00 0.505D+00 Coeff: 0.315D-03-0.174D-02-0.920D-03 0.834D-02-0.545D-01 0.645D-02 Coeff: -0.523D-01-0.751D-01-0.642D-01 0.600D-02 0.723D+00 0.505D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=2.54D-04 DE=-4.12D-07 OVMax= 4.53D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 9.99D-01 1.08D+00 1.39D-01 2.60D-01 4.15D-01 CP: 2.41D-01 5.02D-01 5.95D-01 7.66D-01 1.58D+00 CP: 1.61D+00 6.04D-01 E= -4819.79321222713 Delta-E= -0.000000435673 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79321222713 IErMin=11 ErrMin= 2.32D-05 ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-03-0.644D-04-0.189D-02 0.789D-02-0.343D-01 0.741D-02 Coeff-Com: -0.305D-01-0.533D-01-0.567D-01-0.839D-01 0.212D+00 0.341D+00 Coeff-Com: 0.692D+00 Coeff: 0.146D-03-0.644D-04-0.189D-02 0.789D-02-0.343D-01 0.741D-02 Coeff: -0.305D-01-0.533D-01-0.567D-01-0.839D-01 0.212D+00 0.341D+00 Coeff: 0.692D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.91D-07 MaxDP=1.87D-04 DE=-4.36D-07 OVMax= 8.05D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 9.99D-01 1.08D+00 1.35D-01 2.64D-01 4.07D-01 CP: 2.47D-01 5.13D-01 6.11D-01 8.29D-01 1.76D+00 CP: 1.80D+00 8.97D-01 9.89D-01 E= -4819.79321282806 Delta-E= -0.000000600925 Rises=F Damp=F DIIS: error= 6.93D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79321282806 IErMin=14 ErrMin= 6.93D-06 ErrMax= 6.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04 0.974D-03-0.146D-02 0.425D-02-0.107D-01 0.321D-02 Coeff-Com: -0.788D-02-0.208D-01-0.271D-01-0.784D-01-0.907D-01 0.102D+00 Coeff-Com: 0.614D+00 0.513D+00 Coeff: -0.112D-04 0.974D-03-0.146D-02 0.425D-02-0.107D-01 0.321D-02 Coeff: -0.788D-02-0.208D-01-0.271D-01-0.784D-01-0.907D-01 0.102D+00 Coeff: 0.614D+00 0.513D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=1.10D-04 DE=-6.01D-07 OVMax= 1.90D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 9.99D-01 1.08D+00 1.34D-01 2.65D-01 4.10D-01 CP: 2.47D-01 5.17D-01 6.21D-01 8.54D-01 1.86D+00 CP: 1.94D+00 9.73D-01 1.45D+00 6.60D-01 E= -4819.79321287304 Delta-E= -0.000000044987 Rises=F Damp=F DIIS: error= 9.19D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.79321287304 IErMin=14 ErrMin= 6.93D-06 ErrMax= 9.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 3.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-04 0.103D-02-0.581D-03 0.101D-02 0.248D-02-0.166D-03 Coeff-Com: 0.335D-02-0.766D-03-0.554D-02-0.397D-01-0.140D+00-0.202D-01 Coeff-Com: 0.291D+00 0.440D+00 0.467D+00 Coeff: -0.706D-04 0.103D-02-0.581D-03 0.101D-02 0.248D-02-0.166D-03 Coeff: 0.335D-02-0.766D-03-0.554D-02-0.397D-01-0.140D+00-0.202D-01 Coeff: 0.291D+00 0.440D+00 0.467D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=4.49D-05 DE=-4.50D-08 OVMax= 7.88D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 8.17D-08 CP: 9.99D-01 1.08D+00 1.34D-01 2.65D-01 4.11D-01 CP: 2.47D-01 5.21D-01 6.23D-01 8.66D-01 1.89D+00 CP: 2.01D+00 9.95D-01 1.58D+00 9.55D-01 6.82D-01 E= -4819.79321289411 Delta-E= -0.000000021071 Rises=F Damp=F DIIS: error= 6.63D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79321289411 IErMin=16 ErrMin= 6.63D-06 ErrMax= 6.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-04 0.666D-03-0.206D-03 0.200D-03 0.315D-02-0.707D-03 Coeff-Com: 0.298D-02 0.148D-02-0.242D-02-0.198D-01-0.852D-01-0.215D-01 Coeff-Com: 0.125D+00 0.244D+00 0.323D+00 0.429D+00 Coeff: -0.531D-04 0.666D-03-0.206D-03 0.200D-03 0.315D-02-0.707D-03 Coeff: 0.298D-02 0.148D-02-0.242D-02-0.198D-01-0.852D-01-0.215D-01 Coeff: 0.125D+00 0.244D+00 0.323D+00 0.429D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=2.02D-05 DE=-2.11D-08 OVMax= 1.34D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 4.54D-08 CP: 9.99D-01 1.08D+00 1.35D-01 2.64D-01 4.13D-01 CP: 2.47D-01 5.21D-01 6.24D-01 8.66D-01 1.90D+00 CP: 2.02D+00 1.02D+00 1.63D+00 9.82D-01 8.59D-01 CP: 9.05D-01 E= -4819.79321291686 Delta-E= -0.000000022748 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79321291686 IErMin=17 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-04 0.132D-03 0.594D-04-0.213D-03 0.159D-02-0.406D-03 Coeff-Com: 0.941D-03 0.130D-02-0.723D-03-0.191D-02-0.150D-01-0.233D-02 Coeff-Com: -0.703D-02 0.291D-01 0.585D-01 0.300D+00 0.636D+00 Coeff: -0.152D-04 0.132D-03 0.594D-04-0.213D-03 0.159D-02-0.406D-03 Coeff: 0.941D-03 0.130D-02-0.723D-03-0.191D-02-0.150D-01-0.233D-02 Coeff: -0.703D-02 0.291D-01 0.585D-01 0.300D+00 0.636D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.60D-08 MaxDP=1.62D-05 DE=-2.27D-08 OVMax= 6.66D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 9.99D-01 1.08D+00 1.35D-01 2.64D-01 4.14D-01 CP: 2.46D-01 5.21D-01 6.23D-01 8.65D-01 1.90D+00 CP: 2.03D+00 1.02D+00 1.69D+00 1.04D+00 9.37D-01 CP: 1.28D+00 1.16D+00 E= -4819.79321292062 Delta-E= -0.000000003762 Rises=F Damp=F DIIS: error= 9.45D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79321292062 IErMin=18 ErrMin= 9.45D-07 ErrMax= 9.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-05-0.156D-03 0.122D-03-0.253D-03 0.699D-04 0.248D-04 Coeff-Com: -0.366D-03 0.735D-03 0.362D-03 0.579D-02 0.150D-01 0.706D-02 Coeff-Com: -0.510D-01-0.576D-01-0.715D-01 0.818D-01 0.456D+00 0.614D+00 Coeff: 0.876D-05-0.156D-03 0.122D-03-0.253D-03 0.699D-04 0.248D-04 Coeff: -0.366D-03 0.735D-03 0.362D-03 0.579D-02 0.150D-01 0.706D-02 Coeff: -0.510D-01-0.576D-01-0.715D-01 0.818D-01 0.456D+00 0.614D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=1.29D-05 DE=-3.76D-09 OVMax= 2.75D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 9.99D-01 1.08D+00 1.35D-01 2.64D-01 4.14D-01 CP: 2.46D-01 5.20D-01 6.23D-01 8.65D-01 1.90D+00 CP: 2.03D+00 1.03D+00 1.73D+00 1.10D+00 1.03D+00 CP: 1.55D+00 1.62D+00 1.05D+00 E= -4819.79321292142 Delta-E= -0.000000000797 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79321292142 IErMin=18 ErrMin= 9.45D-07 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 4.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04-0.188D-03 0.801D-04-0.153D-03-0.483D-03 0.195D-03 Coeff-Com: -0.552D-03 0.403D-03 0.100D-02 0.634D-02 0.165D-01 0.670D-02 Coeff-Com: -0.417D-01-0.550D-01-0.774D-01-0.423D-01 0.112D+00 0.502D+00 Coeff-Com: 0.573D+00 Coeff: 0.135D-04-0.188D-03 0.801D-04-0.153D-03-0.483D-03 0.195D-03 Coeff: -0.552D-03 0.403D-03 0.100D-02 0.634D-02 0.165D-01 0.670D-02 Coeff: -0.417D-01-0.550D-01-0.774D-01-0.423D-01 0.112D+00 0.502D+00 Coeff: 0.573D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=1.04D-05 DE=-7.97D-10 OVMax= 2.48D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 9.99D-01 1.08D+00 1.35D-01 2.64D-01 4.14D-01 CP: 2.46D-01 5.20D-01 6.23D-01 8.64D-01 1.90D+00 CP: 2.03D+00 1.03D+00 1.76D+00 1.14D+00 1.09D+00 CP: 1.75D+00 1.85D+00 1.50D+00 1.13D+00 E= -4819.79321292171 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79321292171 IErMin=20 ErrMin= 2.01D-07 ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-11 BMatP= 4.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-05-0.541D-04 0.325D-05 0.133D-04-0.485D-03 0.140D-03 Coeff-Com: -0.284D-03-0.372D-04 0.607D-03 0.200D-02 0.305D-02 0.131D-02 Coeff-Com: -0.426D-02-0.780D-02-0.148D-01-0.879D-01-0.198D+00 0.466D-01 Coeff-Com: 0.456D+00 0.804D+00 Coeff: 0.569D-05-0.541D-04 0.325D-05 0.133D-04-0.485D-03 0.140D-03 Coeff: -0.284D-03-0.372D-04 0.607D-03 0.200D-02 0.305D-02 0.131D-02 Coeff: -0.426D-02-0.780D-02-0.148D-01-0.879D-01-0.198D+00 0.466D-01 Coeff: 0.456D+00 0.804D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=1.09D-05 DE=-2.87D-10 OVMax= 2.44D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79321292129 Delta-E= 0.000000000418 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79321292171 IErMin=19 ErrMin= 2.01D-07 ErrMax= 6.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 4.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-04-0.254D-04 0.785D-04-0.298D-03 0.341D-04-0.131D-03 Coeff-Com: -0.319D-03-0.130D-04-0.671D-03-0.188D-02-0.399D-03 0.119D-01 Coeff-Com: 0.105D-01 0.147D-01-0.749D-01-0.218D+00-0.166D+00 0.161D+00 Coeff-Com: 0.716D+00 0.549D+00 Coeff: 0.274D-04-0.254D-04 0.785D-04-0.298D-03 0.341D-04-0.131D-03 Coeff: -0.319D-03-0.130D-04-0.671D-03-0.188D-02-0.399D-03 0.119D-01 Coeff: 0.105D-01 0.147D-01-0.749D-01-0.218D+00-0.166D+00 0.161D+00 Coeff: 0.716D+00 0.549D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=6.44D-06 DE= 4.18D-10 OVMax= 1.59D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 E= -4819.79321292109 Delta-E= 0.000000000200 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.79321292171 IErMin=18 ErrMin= 2.01D-07 ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-11 BMatP= 4.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04 0.184D-04-0.887D-04-0.175D-04-0.750D-04-0.150D-03 Coeff-Com: 0.180D-05 0.354D-04 0.136D-02 0.167D-03 0.193D-02-0.231D-02 Coeff-Com: 0.275D-02-0.386D-01-0.703D-01-0.886D-01 0.362D-01 0.245D+00 Coeff-Com: 0.352D+00 0.561D+00 Coeff: 0.113D-04 0.184D-04-0.887D-04-0.175D-04-0.750D-04-0.150D-03 Coeff: 0.180D-05 0.354D-04 0.136D-02 0.167D-03 0.193D-02-0.231D-02 Coeff: 0.275D-02-0.386D-01-0.703D-01-0.886D-01 0.362D-01 0.245D+00 Coeff: 0.352D+00 0.561D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=2.23D-06 DE= 2.00D-10 OVMax= 1.35D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.36D+00 E= -4819.79321292178 Delta-E= -0.000000000695 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79321292178 IErMin=20 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 4.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-08 0.397D-04-0.250D-04 0.822D-05-0.608D-04-0.559D-04 Coeff-Com: -0.183D-03 0.781D-03 0.496D-04-0.443D-03-0.317D-02 0.156D-02 Coeff-Com: 0.491D-03 0.411D-01-0.135D-01-0.295D-01-0.143D+00 0.517D-01 Coeff-Com: 0.475D+00 0.619D+00 Coeff: -0.659D-08 0.397D-04-0.250D-04 0.822D-05-0.608D-04-0.559D-04 Coeff: -0.183D-03 0.781D-03 0.496D-04-0.443D-03-0.317D-02 0.156D-02 Coeff: 0.491D-03 0.411D-01-0.135D-01-0.295D-01-0.143D+00 0.517D-01 Coeff: 0.475D+00 0.619D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.47D-09 MaxDP=1.23D-06 DE=-6.95D-10 OVMax= 2.96D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 3.92D-09 CP: 1.00D+00 1.50D+00 1.21D+00 E= -4819.79321292241 Delta-E= -0.000000000629 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79321292241 IErMin=19 ErrMin= 1.31D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-05 0.265D-04 0.140D-04-0.367D-04 0.728D-05-0.197D-04 Coeff-Com: 0.827D-03-0.207D-04-0.179D-02-0.330D-02-0.712D-03 0.108D-01 Coeff-Com: 0.569D-01 0.134D-01-0.274D-01-0.209D+00-0.633D-01 0.200D+00 Coeff-Com: 0.435D+00 0.588D+00 Coeff: -0.486D-05 0.265D-04 0.140D-04-0.367D-04 0.728D-05-0.197D-04 Coeff: 0.827D-03-0.207D-04-0.179D-02-0.330D-02-0.712D-03 0.108D-01 Coeff: 0.569D-01 0.134D-01-0.274D-01-0.209D+00-0.633D-01 0.200D+00 Coeff: 0.435D+00 0.588D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=1.28D-06 DE=-6.29D-10 OVMax= 2.34D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 3.24D-09 CP: 1.00D+00 1.56D+00 1.05D+00 1.54D+00 E= -4819.79321292239 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79321292241 IErMin=20 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04 0.275D-04 0.505D-05 0.709D-04 0.416D-04 0.189D-05 Coeff-Com: -0.421D-03-0.816D-03-0.388D-03 0.106D-02 0.958D-02 0.285D-01 Coeff-Com: 0.369D-02-0.101D-01-0.106D+00-0.367D-01 0.569D-02 0.521D-01 Coeff-Com: 0.483D+00 0.571D+00 Coeff: 0.136D-04 0.275D-04 0.505D-05 0.709D-04 0.416D-04 0.189D-05 Coeff: -0.421D-03-0.816D-03-0.388D-03 0.106D-02 0.958D-02 0.285D-01 Coeff: 0.369D-02-0.101D-01-0.106D+00-0.367D-01 0.569D-02 0.521D-01 Coeff: 0.483D+00 0.571D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=5.47D-07 DE= 2.55D-11 OVMax= 3.22D-06 SCF Done: E(RB3LYP) = -4819.79321292 A.U. after 25 cycles NFock= 25 Conv=0.34D-08 -V/T= 2.0168 KE= 4.740314044077D+03 PE=-4.861733294347D+04 EE= 2.043288058606D+04 Leave Link 502 at Tue Apr 1 00:29:41 2025, MaxMem= 4026531840 cpu: 10691.1 elap: 595.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 00:29:41 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74411 LenP2D= 214788. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 00:29:42 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 00:29:42 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 00:31:00 2025, MaxMem= 4026531840 cpu: 1405.5 elap: 78.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.65977796D+01 2.85581394D+00-7.31213784D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000062934 0.000443260 -0.001146889 2 1 0.000486729 -0.002636911 0.000961600 3 6 -0.001672537 0.000078009 -0.001136636 4 1 0.000405593 0.000271751 0.002106332 5 6 0.003032109 0.000026615 -0.001105350 6 1 -0.000020647 0.000855359 0.001179533 7 1 -0.001396214 -0.000473894 -0.000449417 8 6 -0.000108580 0.000358807 0.001175933 9 7 -0.000989265 0.001199726 -0.000022731 10 6 -0.002006341 -0.001611944 0.001094843 11 1 -0.000071535 0.000045222 -0.000137083 12 7 0.000690241 -0.000362078 -0.002289640 13 6 0.001863035 0.000393253 0.000009053 14 1 0.000111781 -0.000096857 -0.000045049 15 6 -0.000376543 0.000301198 -0.001866929 16 8 -0.000282579 0.000512021 0.000229597 17 7 0.002267408 -0.000052671 0.000187502 18 1 -0.000561383 0.000382681 0.000041381 19 6 -0.000957892 0.000651215 -0.000634620 20 1 0.000717747 0.000127508 0.000958207 21 6 0.000121389 -0.000332036 0.000298956 22 1 0.000188792 0.000051529 -0.000688335 23 1 -0.000075342 0.000105360 -0.000343765 24 16 0.000571231 0.001362653 0.002170895 25 6 -0.002665896 -0.001274178 0.002003876 26 8 -0.000153969 -0.002284619 -0.004230039 27 7 0.001477935 0.001271900 -0.001609910 28 1 0.000635522 -0.000694799 0.000704756 29 6 0.000389486 0.000193788 0.000472943 30 1 -0.000505775 0.000052462 0.000549753 31 6 -0.000399258 -0.000158207 -0.000606683 32 1 0.000175983 0.000134747 0.000092564 33 1 0.000034969 -0.000409330 0.000225385 34 16 -0.000587896 -0.000066583 0.000916096 35 6 0.000543082 -0.000278785 -0.001823460 36 8 -0.000304801 -0.000379228 0.000868558 37 7 -0.001363838 0.000106237 0.003345470 38 1 0.000705631 -0.000366025 -0.000219121 39 6 0.000251299 0.000892873 -0.000557533 40 1 0.000327808 0.000315111 -0.000149408 41 6 -0.000434901 0.001468182 0.000023327 42 1 0.000595941 0.000326936 0.000833548 43 1 -0.000299954 0.000230898 0.000445014 44 6 -0.000167521 0.000623470 0.000482794 45 7 -0.000713986 0.001172249 0.001249688 46 6 0.002444023 0.001041327 -0.001232477 47 1 -0.000504399 -0.000039270 0.000302053 48 7 0.000192775 -0.000041726 -0.000734372 49 6 -0.000644190 -0.002443965 -0.000128239 50 1 0.000335189 0.000284276 -0.000025497 51 6 0.001044709 0.000070458 -0.003567734 52 8 -0.001271019 0.000308775 0.001197130 53 26 0.001850975 -0.003198499 0.000313379 54 6 0.000570831 -0.000080654 -0.001659026 55 6 0.000478896 -0.000555404 -0.000946585 56 6 0.000876304 -0.000984420 0.001316217 57 6 -0.000251507 0.000283923 0.000286982 58 7 -0.002400972 0.001001697 -0.001080614 59 6 -0.000403126 -0.001051138 0.001040038 60 6 -0.000223263 -0.000389600 0.000905559 61 6 0.000820477 0.001960790 -0.000188422 62 6 0.001433171 -0.000090588 0.002297483 63 6 -0.000076631 0.000376755 0.000016058 64 6 -0.000469337 -0.000873028 -0.000296415 65 6 -0.000335894 0.000415172 0.001961922 66 6 0.001603845 -0.000852129 0.001442102 67 8 0.000883338 0.000815809 -0.001648120 68 8 -0.001281351 0.000394770 0.000000965 69 7 0.000046829 0.000090630 0.001459737 70 6 0.001070536 0.000244712 -0.000855888 71 6 -0.000565322 -0.000601691 -0.000589282 72 6 -0.000587398 0.001211083 -0.001047472 73 6 -0.003461964 0.000090097 0.000229274 74 6 -0.000075621 -0.000094253 -0.000030106 75 6 0.001484655 -0.000625402 -0.002139101 76 6 -0.000264449 0.000013324 0.000300206 77 7 -0.000672937 0.001006851 -0.000179804 78 6 0.000087818 -0.000351606 0.000078370 79 6 0.000394759 -0.000205507 0.000162702 80 6 -0.000498994 -0.000527013 0.000140255 81 6 0.000045003 -0.000485038 -0.001101595 82 6 -0.000161918 -0.000140636 0.000047722 83 6 0.001013535 0.000011566 0.000471815 84 6 -0.000887177 -0.000580473 0.000154186 85 7 0.000411703 0.000908215 -0.000455869 86 6 0.000340071 0.000534830 -0.000240591 87 6 -0.000843892 -0.000358814 0.000725707 88 6 0.000468564 0.000037827 0.000602500 89 6 0.000746233 -0.001269265 -0.000669350 90 6 -0.000043167 -0.000001000 0.000112434 91 6 -0.000108203 -0.000101302 -0.000330087 92 6 0.000176520 -0.000236678 -0.000856058 93 6 -0.000816260 0.002153874 0.002581956 94 8 -0.000031011 0.001105932 -0.000453771 95 8 0.000079363 -0.001396321 -0.001096470 96 1 -0.000008147 -0.000083425 -0.000038257 97 1 -0.000018779 0.000020197 0.000057317 98 1 0.000055032 -0.000074941 0.000018421 99 1 -0.000029311 -0.000124560 0.000301673 100 1 -0.000051305 -0.000014233 0.000030621 101 1 -0.000140192 0.000009109 -0.000280651 102 1 -0.000025214 0.000021062 0.000110648 103 1 0.000024100 -0.000022265 -0.000056896 104 1 -0.000081355 -0.000223038 -0.000060203 105 1 -0.000570956 0.000205852 0.000208635 106 1 -0.000102057 -0.000332995 -0.000192957 107 1 0.000333838 -0.000396488 -0.000532955 108 1 0.000510980 -0.000052052 0.000606936 109 1 -0.000191649 -0.000091608 -0.000053556 110 1 0.000064719 0.000083043 0.000014530 111 1 -0.000022986 0.000518952 -0.000080416 112 1 0.000095366 0.000146743 -0.000091433 113 1 -0.000228064 0.000343445 -0.000195909 114 1 -0.000032609 0.000005669 0.000019678 115 1 0.000058078 0.000178268 0.000191476 116 1 0.001087370 -0.000838441 0.000212800 117 1 -0.000384074 0.000166033 -0.000996535 118 1 0.000988334 0.000168705 -0.000165927 119 1 -0.000378935 -0.000426995 0.000570906 120 1 -0.000738537 -0.001200688 -0.000993480 121 1 -0.000171511 0.001333331 -0.000559292 122 1 -0.000018356 -0.000099578 -0.000021450 123 1 -0.000359961 0.000167071 0.000820191 124 1 0.000159886 -0.000076654 -0.000183939 125 1 -0.001123641 -0.000110294 0.000193699 126 1 0.000334625 0.000326560 0.000213002 127 1 -0.000309323 0.000426600 -0.000033096 128 6 0.001922108 0.001337915 0.000152523 129 8 -0.001801422 0.000223785 0.000078413 130 6 -0.000308267 -0.000152535 0.000118253 131 1 0.000168679 -0.000257714 -0.000003511 132 1 0.000172786 -0.000045216 -0.000183966 133 1 0.000042613 0.000228007 -0.000254646 134 7 0.000176335 -0.000259320 0.000895856 135 1 0.000011461 -0.000084016 0.000176862 136 1 0.000093125 0.000026710 0.000001459 137 6 -0.000668699 -0.000958859 -0.001011429 138 8 0.000345540 -0.000359340 0.000212786 139 6 0.000210072 0.000075542 0.000189659 140 1 -0.000003060 0.000012256 -0.000078764 141 1 -0.000042604 0.000019499 0.000036770 142 1 0.000049411 0.000030711 0.000006231 143 7 0.002636353 0.003134879 -0.001069233 144 1 -0.002847367 -0.002223618 -0.000745573 145 1 0.000260910 -0.000002800 0.000100724 146 6 -0.000850486 0.000239434 0.000863642 147 8 0.000042243 -0.000256396 -0.000040051 148 6 -0.000324647 -0.000340867 -0.000254489 149 1 0.000237108 0.000022368 0.000440039 150 1 0.000209837 -0.000121718 -0.000155740 151 1 -0.000031770 -0.000007680 0.000026552 152 7 0.000154849 0.000417849 0.001514714 153 1 0.000520534 0.000152287 -0.000000044 154 1 -0.000535257 -0.000067694 -0.000209428 ------------------------------------------------------------------- Cartesian Forces: Max 0.004230039 RMS 0.000891752 Leave Link 716 at Tue Apr 1 00:31:00 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013391394 RMS 0.001516796 Search for a local minimum. Step number 8 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15168D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.74D-03 DEPred=-6.62D-03 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 1.7838D-01 1.1143D+00 Trust test= 5.65D-01 RLast= 3.71D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00230 0.00230 0.00232 0.00235 Eigenvalues --- 0.00244 0.00248 0.00251 0.00266 0.00266 Eigenvalues --- 0.00273 0.00277 0.00303 0.00384 0.00433 Eigenvalues --- 0.00442 0.00459 0.00497 0.00531 0.00533 Eigenvalues --- 0.00645 0.00729 0.00759 0.00773 0.00774 Eigenvalues --- 0.00779 0.00787 0.00801 0.00896 0.00905 Eigenvalues --- 0.00931 0.00955 0.00994 0.01038 0.01052 Eigenvalues --- 0.01066 0.01082 0.01106 0.01172 0.01178 Eigenvalues --- 0.01243 0.01286 0.01323 0.01340 0.01353 Eigenvalues --- 0.01384 0.01392 0.01412 0.01415 0.01470 Eigenvalues --- 0.01510 0.01515 0.01555 0.01569 0.01587 Eigenvalues --- 0.01603 0.01622 0.01668 0.01723 0.01801 Eigenvalues --- 0.01845 0.01886 0.01895 0.01904 0.01921 Eigenvalues --- 0.01932 0.01963 0.01966 0.01994 0.01999 Eigenvalues --- 0.02007 0.02012 0.02026 0.02059 0.02073 Eigenvalues --- 0.02090 0.02101 0.02126 0.02165 0.02176 Eigenvalues --- 0.02185 0.02195 0.02211 0.02219 0.02229 Eigenvalues --- 0.02230 0.02243 0.02248 0.02254 0.02359 Eigenvalues --- 0.02380 0.02389 0.02450 0.02560 0.02565 Eigenvalues --- 0.02876 0.02952 0.03036 0.03203 0.03447 Eigenvalues --- 0.03627 0.03891 0.03909 0.03919 0.04043 Eigenvalues --- 0.04066 0.04163 0.04174 0.04217 0.04310 Eigenvalues --- 0.04402 0.04587 0.04614 0.04942 0.05064 Eigenvalues --- 0.05096 0.05169 0.05183 0.05213 0.05271 Eigenvalues --- 0.05333 0.05369 0.05390 0.05395 0.05435 Eigenvalues --- 0.05483 0.05551 0.05558 0.05632 0.05656 Eigenvalues --- 0.05689 0.05764 0.05861 0.06171 0.06251 Eigenvalues --- 0.06311 0.06473 0.06847 0.06869 0.06998 Eigenvalues --- 0.07068 0.07090 0.07097 0.07100 0.07102 Eigenvalues --- 0.07170 0.07201 0.07249 0.07272 0.07414 Eigenvalues --- 0.07459 0.07515 0.07525 0.07831 0.08524 Eigenvalues --- 0.08963 0.09329 0.09367 0.09424 0.09440 Eigenvalues --- 0.09718 0.09800 0.09815 0.10561 0.10615 Eigenvalues --- 0.11303 0.11674 0.11727 0.12322 0.12572 Eigenvalues --- 0.12838 0.12851 0.12882 0.13127 0.13162 Eigenvalues --- 0.13378 0.13693 0.13941 0.14453 0.14760 Eigenvalues --- 0.15301 0.15582 0.15647 0.15950 0.15988 Eigenvalues --- 0.15991 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16027 0.16046 0.16139 0.16276 Eigenvalues --- 0.16673 0.16882 0.16947 0.17248 0.17347 Eigenvalues --- 0.17825 0.18203 0.18682 0.18958 0.19048 Eigenvalues --- 0.19206 0.19385 0.19524 0.19643 0.19960 Eigenvalues --- 0.20193 0.20989 0.21126 0.21312 0.21556 Eigenvalues --- 0.21937 0.21948 0.21985 0.22005 0.22383 Eigenvalues --- 0.22434 0.22461 0.22655 0.22759 0.22899 Eigenvalues --- 0.23267 0.23297 0.23371 0.23583 0.23749 Eigenvalues --- 0.23759 0.23818 0.23828 0.23909 0.23958 Eigenvalues --- 0.24049 0.24385 0.24579 0.24745 0.24861 Eigenvalues --- 0.24892 0.24941 0.24948 0.24954 0.24958 Eigenvalues --- 0.24965 0.24969 0.24970 0.24978 0.24981 Eigenvalues --- 0.24983 0.24985 0.24991 0.24995 0.24996 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26301 0.26772 0.27290 Eigenvalues --- 0.27587 0.27783 0.27963 0.28160 0.28261 Eigenvalues --- 0.28422 0.28499 0.28613 0.28653 0.28707 Eigenvalues --- 0.29257 0.29608 0.30332 0.30514 0.30584 Eigenvalues --- 0.31147 0.31252 0.31968 0.32379 0.32412 Eigenvalues --- 0.32457 0.32490 0.32543 0.32780 0.33399 Eigenvalues --- 0.33462 0.33538 0.33736 0.33875 0.33896 Eigenvalues --- 0.33907 0.33932 0.33947 0.33960 0.33972 Eigenvalues --- 0.33980 0.33995 0.34050 0.34060 0.34097 Eigenvalues --- 0.34137 0.34146 0.34166 0.34182 0.34192 Eigenvalues --- 0.34194 0.34204 0.34207 0.34229 0.34255 Eigenvalues --- 0.34261 0.34268 0.34273 0.34291 0.34308 Eigenvalues --- 0.34323 0.34355 0.34375 0.34389 0.34410 Eigenvalues --- 0.34414 0.34418 0.34421 0.34427 0.34478 Eigenvalues --- 0.34487 0.34488 0.34493 0.34497 0.34506 Eigenvalues --- 0.34520 0.34524 0.34529 0.34592 0.34612 Eigenvalues --- 0.34615 0.34725 0.34805 0.34845 0.35015 Eigenvalues --- 0.35518 0.35639 0.35708 0.35745 0.36043 Eigenvalues --- 0.36092 0.36127 0.36176 0.36260 0.36308 Eigenvalues --- 0.36579 0.36703 0.37300 0.37471 0.37836 Eigenvalues --- 0.38652 0.38902 0.39551 0.39743 0.39869 Eigenvalues --- 0.41270 0.41857 0.42597 0.42880 0.43186 Eigenvalues --- 0.44244 0.44681 0.44736 0.45022 0.45105 Eigenvalues --- 0.45264 0.45328 0.45456 0.45543 0.45641 Eigenvalues --- 0.45971 0.46026 0.46186 0.46221 0.46324 Eigenvalues --- 0.47297 0.47549 0.48073 0.48444 0.48753 Eigenvalues --- 0.48871 0.48923 0.49099 0.49371 0.50031 Eigenvalues --- 0.50447 0.50694 0.51131 0.51402 0.51862 Eigenvalues --- 0.52462 0.52757 0.53274 0.53418 0.55465 Eigenvalues --- 0.60506 0.61785 0.72798 0.76790 0.79495 Eigenvalues --- 0.81154 0.82958 0.89599 0.90639 0.91130 Eigenvalues --- 0.92627 0.93002 0.93497 0.93701 0.96912 Eigenvalues --- 1.25112 RFO step: Lambda=-7.37649592D-03 EMin= 2.23311424D-03 Quartic linear search produced a step of -0.16413. Iteration 1 RMS(Cart)= 0.19184170 RMS(Int)= 0.00512688 Iteration 2 RMS(Cart)= 0.02475557 RMS(Int)= 0.00010679 Iteration 3 RMS(Cart)= 0.00032342 RMS(Int)= 0.00005253 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005253 ITry= 1 IFail=0 DXMaxC= 1.66D+00 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92736 0.00250 -0.00036 0.00533 0.00498 1.93234 R2 2.77142 0.00065 -0.00070 0.00271 0.00201 2.77343 R3 2.60435 -0.00012 -0.00003 0.00041 0.00039 2.60473 R4 2.07066 -0.00000 -0.00010 0.00005 -0.00005 2.07061 R5 2.94140 0.00024 -0.00021 0.00104 0.00083 2.94223 R6 2.90158 0.00021 0.00000 0.00235 0.00236 2.90393 R7 2.07676 -0.00015 0.00023 -0.00152 -0.00129 2.07548 R8 2.06617 -0.00030 0.00005 -0.00115 -0.00110 2.06507 R9 2.82636 0.00054 0.00035 -0.00064 -0.00029 2.82607 R10 2.62423 -0.00022 -0.00035 0.00039 0.00006 2.62429 R11 2.61023 -0.00086 -0.00077 0.00341 0.00266 2.61288 R12 2.50489 0.00157 0.00044 -0.00138 -0.00095 2.50394 R13 2.04034 0.00003 0.00003 -0.00028 -0.00024 2.04010 R14 2.59456 -0.00199 -0.00099 0.00487 0.00386 2.59842 R15 2.59145 0.00094 0.00056 -0.00304 -0.00248 2.58897 R16 3.73128 0.00034 0.00126 -0.00929 -0.00804 3.72324 R17 2.03848 -0.00013 0.00021 -0.00135 -0.00114 2.03734 R18 2.31699 0.00044 0.00019 -0.00060 -0.00042 2.31658 R19 2.57700 -0.00089 0.00042 -0.00418 -0.00376 2.57324 R20 1.91647 -0.00029 0.00001 -0.00050 -0.00049 1.91598 R21 2.76503 -0.00136 -0.00006 -0.00416 -0.00421 2.76081 R22 2.60240 -0.00074 -0.00036 0.00063 0.00027 2.60267 R23 2.06804 -0.00001 -0.00014 -0.00023 -0.00037 2.06766 R24 2.91185 0.00052 0.00063 -0.00261 -0.00198 2.90987 R25 2.90583 0.00548 0.00042 0.01398 0.01440 2.92023 R26 2.07126 -0.00038 0.00008 -0.00140 -0.00132 2.06994 R27 2.06608 0.00022 0.00006 0.00050 0.00056 2.06664 R28 3.45524 0.00506 0.00075 0.01112 0.01188 3.46712 R29 3.56140 -0.00048 -0.00025 -0.00451 -0.00475 3.55665 R30 2.32589 0.00333 -0.00055 0.00345 0.00291 2.32879 R31 2.55382 -0.00110 0.00043 -0.00345 -0.00302 2.55079 R32 1.91229 0.00001 0.00018 -0.00055 -0.00037 1.91192 R33 2.74714 -0.00017 0.00039 -0.00251 -0.00211 2.74503 R34 2.57932 0.00109 -0.00034 0.00589 0.00555 2.58487 R35 2.07019 0.00002 0.00002 0.00005 0.00007 2.07026 R36 2.90912 -0.00163 -0.00036 -0.00340 -0.00378 2.90535 R37 2.91801 -0.00216 -0.00046 -0.00104 -0.00141 2.91659 R38 2.06648 0.00015 -0.00000 0.00048 0.00047 2.06695 R39 2.06609 0.00003 -0.00003 0.00028 0.00025 2.06634 R40 3.48603 -0.00207 -0.00045 -0.00455 -0.00492 3.48111 R41 3.55739 -0.00088 -0.00013 -0.00290 -0.00308 3.55431 R42 2.33382 -0.00022 0.00035 -0.00294 -0.00258 2.33123 R43 2.56061 -0.00036 -0.00030 0.00325 0.00305 2.56366 R44 1.92948 -0.00024 0.00020 -0.00393 -0.00372 1.92576 R45 2.77320 -0.00362 -0.00054 -0.00487 -0.00533 2.76787 R46 2.06513 -0.00002 -0.00016 0.00057 0.00041 2.06554 R47 2.90974 -0.00058 0.00059 -0.00117 -0.00048 2.90927 R48 2.91925 -0.00053 0.00058 0.00053 0.00112 2.92037 R49 2.06614 0.00079 -0.00003 0.00125 0.00122 2.06736 R50 2.07351 -0.00012 0.00008 -0.00080 -0.00072 2.07279 R51 2.82811 0.00079 0.00104 -0.00180 -0.00074 2.82737 R52 2.61517 0.00069 -0.00018 0.00316 0.00299 2.61817 R53 2.62666 -0.00373 -0.00112 -0.00150 -0.00263 2.62403 R54 2.49135 0.00294 0.00071 0.00040 0.00112 2.49247 R55 2.04228 -0.00052 -0.00002 -0.00176 -0.00178 2.04050 R56 2.62060 -0.00116 -0.00090 0.00705 0.00615 2.62675 R57 2.57944 -0.00033 0.00034 -0.00682 -0.00646 2.57298 R58 3.69782 -0.00146 0.00165 -0.02150 -0.01985 3.67797 R59 2.03880 0.00016 0.00007 -0.00103 -0.00096 2.03784 R60 2.33058 0.00140 0.00016 -0.00063 -0.00048 2.33010 R61 2.57387 -0.00107 0.00041 -0.00341 -0.00300 2.57087 R62 3.70878 -0.00129 0.00145 -0.00826 -0.00680 3.70198 R63 3.82492 -0.00180 0.00019 -0.00954 -0.00934 3.81557 R64 3.89323 0.00153 0.00067 0.00536 0.00596 3.89919 R65 3.87106 -0.00062 0.00042 -0.00399 -0.00360 3.86746 R66 2.61947 0.00081 0.00076 -0.00311 -0.00234 2.61713 R67 2.64344 -0.00034 -0.00078 0.00503 0.00425 2.64769 R68 2.06415 -0.00059 0.00008 -0.00228 -0.00220 2.06195 R69 2.61585 0.00032 -0.00134 0.00887 0.00754 2.62339 R70 2.63506 0.00119 0.00119 -0.00623 -0.00504 2.63002 R71 2.04930 -0.00006 0.00008 -0.00047 -0.00039 2.04892 R72 2.63380 -0.00451 -0.00173 0.00087 -0.00089 2.63291 R73 2.63834 -0.00330 0.00052 -0.00989 -0.00938 2.62896 R74 2.04751 0.00072 0.00033 0.00048 0.00081 2.04832 R75 2.64674 0.00036 -0.00064 0.00479 0.00416 2.65090 R76 2.61584 0.00134 0.00074 -0.00288 -0.00214 2.61370 R77 2.04896 -0.00001 0.00007 -0.00035 -0.00029 2.04867 R78 2.61477 0.00003 0.00060 -0.00115 -0.00054 2.61422 R79 2.60503 0.00199 -0.00044 0.00095 0.00052 2.60555 R80 2.75508 -0.00001 -0.00036 0.00407 0.00370 2.75878 R81 2.59006 0.00027 -0.00052 0.00169 0.00117 2.59124 R82 2.82731 0.00091 0.00086 -0.00211 -0.00124 2.82607 R83 2.74292 -0.00027 0.00046 -0.00311 -0.00264 2.74028 R84 2.83458 -0.00052 -0.00008 -0.00133 -0.00142 2.83316 R85 2.07612 0.00004 0.00011 -0.00055 -0.00044 2.07568 R86 2.07841 0.00014 0.00019 -0.00063 -0.00044 2.07797 R87 2.06954 0.00065 0.00011 0.00103 0.00114 2.07068 R88 2.94290 0.00126 -0.00051 0.00800 0.00749 2.95039 R89 2.06594 0.00011 -0.00004 0.00013 0.00009 2.06604 R90 2.07034 -0.00001 -0.00002 -0.00000 -0.00002 2.07032 R91 2.93168 0.00060 0.00068 -0.00614 -0.00546 2.92622 R92 2.06753 0.00002 0.00004 -0.00049 -0.00045 2.06708 R93 2.07639 -0.00012 0.00004 -0.00077 -0.00073 2.07566 R94 2.37841 0.00150 0.00087 -0.00122 -0.00035 2.37807 R95 2.38118 0.00009 0.00101 -0.00289 -0.00188 2.37930 R96 2.57945 -0.00048 -0.00045 0.00464 0.00420 2.58365 R97 2.59981 -0.00278 0.00010 -0.00649 -0.00639 2.59342 R98 2.73368 0.00272 -0.00059 0.00791 0.00732 2.74100 R99 2.59983 0.00169 0.00095 -0.00155 -0.00063 2.59920 R100 2.83744 0.00002 0.00049 -0.00216 -0.00167 2.83577 R101 2.76190 -0.00802 -0.00194 -0.00749 -0.00944 2.75246 R102 2.84197 -0.00361 -0.00035 -0.00514 -0.00549 2.83648 R103 2.07121 -0.00002 0.00005 -0.00032 -0.00027 2.07094 R104 2.07744 0.00000 0.00015 -0.00074 -0.00059 2.07685 R105 2.06510 -0.00006 0.00013 -0.00070 -0.00058 2.06452 R106 2.90264 0.00018 0.00004 0.00126 0.00130 2.90394 R107 2.06405 0.00047 0.00010 0.00081 0.00091 2.06497 R108 2.06775 -0.00044 -0.00008 -0.00098 -0.00106 2.06668 R109 2.06975 -0.00003 -0.00009 0.00015 0.00006 2.06981 R110 2.07093 0.00020 0.00037 -0.00096 -0.00058 2.07034 R111 2.57929 -0.00126 -0.00031 0.00280 0.00250 2.58179 R112 2.57120 0.00077 0.00027 -0.00221 -0.00198 2.56922 R113 2.73664 -0.00232 -0.00133 0.00290 0.00154 2.73817 R114 2.60350 -0.00152 0.00027 -0.00444 -0.00419 2.59931 R115 2.83740 0.00007 0.00030 -0.00106 -0.00076 2.83664 R116 2.75584 0.00212 -0.00061 0.00852 0.00785 2.76369 R117 2.83997 -0.00105 -0.00036 0.00017 -0.00029 2.83967 R118 2.07552 0.00028 0.00003 0.00052 0.00055 2.07607 R119 2.07643 -0.00003 0.00012 -0.00067 -0.00055 2.07587 R120 2.06326 0.00027 0.00024 -0.00048 -0.00024 2.06302 R121 2.90507 -0.00001 -0.00010 0.00026 0.00017 2.90524 R122 2.06366 -0.00024 -0.00020 0.00034 0.00014 2.06380 R123 2.06732 0.00004 0.00006 -0.00017 -0.00011 2.06721 R124 2.07022 0.00004 -0.00004 -0.00007 -0.00011 2.07011 R125 2.07233 0.00009 0.00032 -0.00113 -0.00081 2.07151 R126 2.59642 0.00076 -0.00060 0.00684 0.00623 2.60265 R127 2.56760 -0.00015 0.00050 -0.00398 -0.00350 2.56411 R128 2.75130 0.00032 -0.00041 0.00281 0.00240 2.75371 R129 2.58764 0.00058 0.00033 -0.00132 -0.00099 2.58665 R130 2.83502 -0.00017 0.00024 -0.00191 -0.00167 2.83335 R131 2.76650 -0.00226 -0.00092 0.00037 -0.00055 2.76595 R132 2.84001 -0.00110 -0.00003 -0.00186 -0.00189 2.83812 R133 2.07580 0.00002 0.00012 -0.00060 -0.00048 2.07533 R134 2.07702 0.00001 0.00018 -0.00089 -0.00070 2.07631 R135 2.06684 0.00005 0.00013 -0.00040 -0.00027 2.06656 R136 2.93783 -0.00132 -0.00058 -0.00032 -0.00089 2.93694 R137 2.07292 0.00019 0.00030 -0.00091 -0.00060 2.07232 R138 2.07137 -0.00018 0.00006 -0.00111 -0.00105 2.07033 R139 2.95403 -0.00139 -0.00025 -0.00875 -0.00900 2.94503 R140 2.07413 -0.00020 0.00003 -0.00071 -0.00069 2.07345 R141 2.07318 0.00010 0.00025 -0.00111 -0.00086 2.07232 R142 2.38454 0.00000 0.00042 0.00034 0.00076 2.38530 R143 2.36790 0.00151 0.00052 -0.00036 0.00016 2.36806 R144 2.31953 0.00149 -0.00015 0.00149 0.00135 2.32087 R145 2.87505 0.00039 -0.00008 0.00117 0.00108 2.87613 R146 2.07354 0.00000 0.00017 -0.00070 -0.00053 2.07301 R147 2.06763 0.00005 -0.00002 0.00029 0.00027 2.06789 R148 2.06304 -0.00001 -0.00003 0.00006 0.00003 2.06307 R149 1.90702 -0.00011 0.00002 -0.00043 -0.00040 1.90662 R150 1.90648 0.00006 -0.00003 0.00052 0.00050 1.90697 R151 2.31121 -0.00045 -0.00000 -0.00073 -0.00073 2.31047 R152 2.87948 0.00007 0.00007 -0.00161 -0.00154 2.87794 R153 2.07096 -0.00000 0.00006 -0.00021 -0.00015 2.07081 R154 2.06898 -0.00000 0.00004 -0.00027 -0.00024 2.06874 R155 2.06558 0.00002 0.00003 -0.00011 -0.00008 2.06550 R156 1.92935 0.00288 -0.00008 0.00264 0.00256 1.93191 R157 1.90644 0.00004 -0.00018 0.00095 0.00077 1.90721 R158 2.32240 0.00015 0.00016 -0.00105 -0.00089 2.32151 R159 2.87302 -0.00026 0.00042 -0.00448 -0.00406 2.86895 R160 2.06427 0.00029 0.00023 -0.00082 -0.00059 2.06368 R161 2.06455 0.00008 0.00008 -0.00052 -0.00044 2.06412 R162 2.07125 0.00001 0.00009 -0.00033 -0.00024 2.07101 R163 1.92741 0.00012 -0.00005 -0.00041 -0.00047 1.92694 R164 1.91399 0.00042 -0.00004 0.00096 0.00092 1.91491 A1 1.97320 -0.00070 -0.00012 0.00143 0.00130 1.97451 A2 1.99886 0.00020 0.00115 0.00005 0.00119 2.00005 A3 2.09088 0.00062 0.00039 0.00300 0.00338 2.09426 A4 1.85436 0.00124 -0.00037 0.01577 0.01541 1.86978 A5 1.91986 -0.00121 -0.00152 0.00110 -0.00042 1.91943 A6 1.99377 -0.00015 0.00010 -0.00167 -0.00158 1.99218 A7 1.92515 -0.00023 0.00005 -0.00419 -0.00418 1.92098 A8 1.85214 -0.00061 0.00005 -0.00472 -0.00469 1.84745 A9 1.91612 0.00097 0.00167 -0.00599 -0.00434 1.91179 A10 1.87690 0.00023 -0.00016 0.00694 0.00678 1.88368 A11 1.88686 0.00069 -0.00029 -0.00236 -0.00280 1.88406 A12 1.96672 -0.00163 -0.00011 -0.00781 -0.00802 1.95870 A13 1.86710 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0.02180 0.02035 0.92505 D449 3.01091 -0.00009 -0.00131 0.02375 0.02246 3.03337 D450 -1.14105 -0.00018 -0.00110 0.02074 0.01966 -1.12139 Item Value Threshold Converged? Maximum Force 0.013391 0.002500 NO RMS Force 0.001517 0.001667 YES Maximum Displacement 1.662848 0.010000 NO RMS Displacement 0.208844 0.006667 NO Predicted change in Energy=-4.916065D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 00:31:01 2025, MaxMem= 4026531840 cpu: 10.9 elap: 0.8 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.588822 6.307779 18.217287 2 1 0 22.147848 5.451728 18.233796 3 6 0 21.452831 6.933112 19.538053 4 1 0 20.385271 7.121426 19.697602 5 6 0 21.996582 5.975319 20.638551 6 1 0 23.093415 5.984194 20.582616 7 1 0 21.721330 6.389619 21.611574 8 6 0 21.521704 4.569788 20.450215 9 7 0 22.115681 3.769334 19.483266 10 6 0 21.409793 2.648355 19.512067 11 1 0 21.619270 1.790961 18.890395 12 7 0 20.395070 2.644003 20.439971 13 6 0 20.473088 3.878662 21.028617 14 1 0 19.792533 4.182441 21.807651 15 6 0 22.143101 8.300614 19.660112 16 8 0 22.128687 8.928357 20.712970 17 7 0 13.141938 3.304935 25.901532 18 1 0 13.513037 3.170236 26.835408 19 6 0 14.027703 2.886567 24.817655 20 1 0 14.514780 3.757425 24.368714 21 6 0 15.082579 1.915962 25.380024 22 1 0 14.584203 1.049610 25.828215 23 1 0 15.711309 1.545537 24.565478 24 16 0 16.166999 2.610891 26.686662 25 6 0 13.290413 2.171973 23.662763 26 8 0 13.734941 2.245623 22.515748 27 7 0 12.012497 3.491566 20.214639 28 1 0 12.649456 4.261440 20.373380 29 6 0 12.228921 2.674213 19.033470 30 1 0 11.410736 2.829213 18.321608 31 6 0 13.579633 3.001998 18.376306 32 1 0 14.393442 2.726591 19.053231 33 1 0 13.672915 2.407588 17.463270 34 16 0 13.752550 4.796832 17.999344 35 6 0 12.207456 1.162773 19.345172 36 8 0 11.732278 0.366429 18.531601 37 7 0 12.840031 0.780171 20.482673 38 1 0 13.073874 1.476623 21.188908 39 6 0 12.874592 -0.631887 20.870257 40 1 0 12.959560 -1.200301 19.940519 41 6 0 14.063193 -0.981786 21.783993 42 1 0 13.946696 -0.457976 22.737352 43 1 0 13.980167 -2.054556 21.997069 44 6 0 15.412491 -0.716864 21.194282 45 7 0 16.015674 -1.598657 20.312153 46 6 0 17.188506 -1.050819 20.059191 47 1 0 17.937861 -1.492947 19.419716 48 7 0 17.420354 0.137462 20.742110 49 6 0 16.272620 0.344044 21.444882 50 1 0 16.129971 1.207129 22.075468 51 6 0 11.518117 -0.952144 21.537827 52 8 0 11.345035 -0.930129 22.758455 53 26 0 18.997483 1.276330 20.681065 54 6 0 20.771091 -0.948747 18.766693 55 6 0 20.315138 -0.021343 23.496140 56 6 0 17.221655 3.564554 22.547586 57 6 0 17.610996 2.578542 17.833709 58 7 0 20.283850 -0.155533 21.045372 59 6 0 20.936004 -0.974985 20.141515 60 6 0 21.803137 -1.924406 20.832843 61 6 0 21.669980 -1.658349 22.171400 62 6 0 20.722439 -0.566673 22.286213 63 6 0 22.386701 -2.312954 23.314000 64 6 0 22.698559 -2.938808 20.195893 65 6 0 24.127798 -2.387673 19.894037 66 6 0 25.236609 -3.120365 20.688716 67 8 0 26.409897 -2.969886 20.259331 68 8 0 24.942757 -3.774693 21.723496 69 7 0 18.804687 1.699671 22.645865 70 6 0 19.421301 1.031656 23.667045 71 6 0 19.020895 1.563837 24.955584 72 6 0 18.156698 2.600053 24.688665 73 6 0 18.028946 2.663860 23.239145 74 6 0 19.506615 1.043284 26.276558 75 6 0 17.439475 3.516630 25.636550 76 6 0 18.352604 4.298875 26.593489 77 7 0 17.673711 2.804463 20.268865 78 6 0 17.055884 3.627200 21.167736 79 6 0 16.180781 4.568179 20.498190 80 6 0 16.297009 4.303766 19.153361 81 6 0 17.229987 3.183172 19.040807 82 6 0 15.321971 5.570628 21.212897 83 6 0 15.625188 4.972068 17.987126 84 6 0 15.943639 6.468501 17.836044 85 7 0 19.149738 0.867117 18.681610 86 6 0 18.486286 1.520687 17.666953 87 6 0 18.860581 0.961094 16.374596 88 6 0 19.776573 -0.025206 16.623136 89 6 0 19.927733 -0.066664 18.078395 90 6 0 18.318191 1.425632 15.056244 91 6 0 20.501040 -0.906555 15.646416 92 6 0 19.977277 -2.366898 15.554311 93 6 0 20.913665 -3.426030 16.210183 94 8 0 21.879235 -3.023207 16.916351 95 8 0 20.636748 -4.617949 15.940058 96 1 0 17.229501 1.294358 14.996252 97 1 0 18.524744 2.490189 14.879384 98 1 0 18.759841 0.862299 14.229494 99 1 0 14.706494 5.078870 21.978604 100 1 0 15.925710 6.334114 21.722115 101 1 0 14.647026 6.083061 20.524656 102 1 0 19.568664 -0.050848 26.273806 103 1 0 20.510732 1.420485 26.515965 104 1 0 18.833841 1.328509 27.088701 105 1 0 22.805013 -1.562481 23.998318 106 1 0 21.715106 -2.950301 23.907212 107 1 0 23.217799 -2.926821 22.949134 108 1 0 18.991260 -2.463305 16.025873 109 1 0 19.835240 -2.657945 14.506599 110 1 0 15.613846 7.042497 18.706924 111 1 0 17.024698 6.608847 17.728175 112 1 0 15.447853 6.878560 16.948521 113 1 0 18.918386 3.632887 27.251061 114 1 0 19.072653 4.880614 26.008015 115 1 0 17.770754 4.988203 27.215235 116 1 0 24.345467 -2.437868 18.823238 117 1 0 24.207628 -1.329505 20.177545 118 1 0 20.462048 -0.435961 14.656667 119 1 0 21.557175 -0.973230 15.929975 120 1 0 22.824546 -3.772866 20.891435 121 1 0 22.263601 -3.333792 19.271194 122 1 0 17.178699 2.978507 16.923520 123 1 0 16.656702 4.284290 23.128702 124 1 0 20.742243 -0.460334 24.390816 125 1 0 21.312400 -1.684673 18.170051 126 1 0 15.942139 4.477108 17.066649 127 1 0 16.858081 4.241681 25.061792 128 6 0 20.512389 6.273483 17.357049 129 8 0 19.563300 7.047562 17.448639 130 6 0 20.620915 5.236335 16.248456 131 1 0 21.211194 5.636924 15.415096 132 1 0 21.095641 4.313716 16.596109 133 1 0 19.617699 5.013053 15.880253 134 7 0 22.776564 8.739490 18.537461 135 1 0 22.698392 8.214476 17.679434 136 1 0 23.175950 9.666215 18.539691 137 6 0 12.295847 4.377598 25.727174 138 8 0 12.086591 4.872154 24.628766 139 6 0 11.599025 4.872543 26.987654 140 1 0 10.554722 4.540994 26.969331 141 1 0 12.059519 4.514849 27.914173 142 1 0 11.597902 5.965541 26.981093 143 7 0 12.215279 1.436509 24.016597 144 1 0 11.766439 0.800002 23.354372 145 1 0 11.898241 1.445062 24.974724 146 6 0 10.825098 3.439397 20.891679 147 8 0 9.963583 2.608050 20.616296 148 6 0 10.633908 4.484777 21.975890 149 1 0 10.343942 3.989581 22.905019 150 1 0 11.527939 5.080440 22.173320 151 1 0 9.813767 5.150478 21.683864 152 7 0 10.523884 -1.232690 20.652613 153 1 0 10.664825 -0.905403 19.697211 154 1 0 9.582019 -1.171550 21.021374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0252608 0.0161936 0.0153261 Leave Link 202 at Tue Apr 1 00:31:01 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18784.1220791257 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 00:31:01 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 75085 LenP2D= 217342. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.23D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1297 1276 1290 1291 1297 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 00:31:05 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 00:31:05 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.022500 -0.141550 0.044174 Rot= 0.999998 -0.000000 -0.000584 -0.001847 Ang= -0.22 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.91991498464 Leave Link 401 at Tue Apr 1 00:31:16 2025, MaxMem= 4026531840 cpu: 188.8 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.60358023677 DIIS: error= 6.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.60358023677 IErMin= 1 ErrMin= 6.68D-03 ErrMax= 6.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-01 BMatP= 1.06D-01 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.928 Goal= None Shift= 0.000 GapD= 0.928 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.25D-04 MaxDP=5.81D-02 OVMax= 6.74D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.24D-04 CP: 9.99D-01 E= -4819.77832316155 Delta-E= -0.174742924773 Rises=F Damp=F DIIS: error= 2.44D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.77832316155 IErMin= 2 ErrMin= 2.44D-03 ErrMax= 2.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-03 BMatP= 1.06D-01 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02 Coeff-Com: 0.498D-02 0.995D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.486D-02 0.995D+00 Gap= -0.020 Goal= None Shift= 0.000 RMSDP=7.26D-04 MaxDP=1.73D-01 DE=-1.75D-01 OVMax= 7.69D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.25D-04 CP: 9.97D-01 9.30D-01 E= -4818.83435295561 Delta-E= 0.943970205939 Rises=F Damp=F DIIS: error= 3.68D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.77832316155 IErMin= 2 ErrMin= 2.44D-03 ErrMax= 3.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-01 BMatP= 6.52D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.959D+00 0.407D-01 Coeff: 0.000D+00 0.959D+00 0.407D-01 Gap= -0.013 Goal= None Shift= 0.000 RMSDP=7.71D-04 MaxDP=1.95D-01 DE= 9.44D-01 OVMax= 8.07D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.55D-04 CP: 9.96D-01 9.21D-01 4.40D-01 E= -4818.93418964309 Delta-E= -0.099836687481 Rises=F Damp=F DIIS: error= 3.09D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.77832316155 IErMin= 2 ErrMin= 2.44D-03 ErrMax= 3.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-01 BMatP= 6.52D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.945D+00 0.345D-01 0.205D-01 Coeff: 0.000D+00 0.945D+00 0.345D-01 0.205D-01 Gap= -0.002 Goal= None Shift= 0.000 RMSDP=6.47D-04 MaxDP=1.45D-01 DE=-9.98D-02 OVMax= 7.49D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.36D-04 CP: 9.98D-01 9.16D-01 4.95D-01 8.26D-02 E= -4819.55473824055 Delta-E= -0.620548597457 Rises=F Damp=F DIIS: error= 1.95D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.77832316155 IErMin= 2 ErrMin= 2.44D-03 ErrMax= 1.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-01 BMatP= 6.52D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 1 forward-backward iterations Coeff-En: 0.000D+00 0.894D+00 0.000D+00 0.433D-02 0.102D+00 Coeff: 0.000D+00 0.894D+00 0.000D+00 0.433D-02 0.102D+00 Gap= 0.005 Goal= None Shift= 0.000 RMSDP=4.02D-04 MaxDP=8.64D-02 DE=-6.21D-01 OVMax= 4.36D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.78D-04 CP: 9.98D-01 9.46D-01 1.43D-01 4.28D-01 5.05D-01 E= -4819.65658756362 Delta-E= -0.101849323077 Rises=F Damp=F DIIS: error= 1.78D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.77832316155 IErMin= 2 ErrMin= 2.44D-03 ErrMax= 1.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 6.52D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.000D+00 0.868D+00 0.000D+00 0.159D-02 0.873D-01 0.431D-01 Coeff: 0.000D+00 0.868D+00 0.000D+00 0.159D-02 0.873D-01 0.431D-01 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=3.32D-04 MaxDP=6.40D-02 DE=-1.02D-01 OVMax= 3.85D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 6.80D-05 CP: 9.99D-01 1.01D+00 1.03D-01 1.09D-02 3.95D-01 CP: 4.76D-02 E= -4819.77863791824 Delta-E= -0.122050354614 Rises=F Damp=F DIIS: error= 2.40D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.77863791824 IErMin= 7 ErrMin= 2.40D-03 ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-03 BMatP= 6.52D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 EnCoef did 2 forward-backward iterations Coeff-Com: -0.373D-01 0.545D+00-0.200D-02 0.619D-02-0.694D-02 0.343D-01 Coeff-Com: 0.460D+00 Coeff-En: 0.000D+00 0.503D+00 0.000D+00 0.000D+00 0.000D+00 0.247D-01 Coeff-En: 0.473D+00 Coeff: -0.364D-01 0.544D+00-0.195D-02 0.604D-02-0.677D-02 0.341D-01 Coeff: 0.460D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=6.97D-05 MaxDP=8.06D-03 DE=-1.22D-01 OVMax= 2.78D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 3.84D-05 CP: 9.99D-01 1.04D+00 7.35D-02 2.67D-02 3.35D-01 CP: 1.05D-01 2.78D-01 E= -4819.78405133664 Delta-E= -0.005413418399 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.78405133664 IErMin= 8 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 6.52D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 EnCoef did 4 forward-backward iterations Coeff-Com: -0.205D-01 0.269D+00 0.275D-02 0.730D-02-0.549D-01 0.609D-02 Coeff-Com: 0.372D+00 0.418D+00 Coeff-En: 0.000D+00 0.204D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.671D-01 0.729D+00 Coeff: -0.202D-01 0.268D+00 0.271D-02 0.720D-02-0.541D-01 0.600D-02 Coeff: 0.368D+00 0.423D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.68D-05 MaxDP=1.08D-02 DE=-5.41D-03 OVMax= 6.70D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 9.99D-01 1.06D+00 2.86D-02 2.63D-02 1.52D-01 CP: 1.53D-01 5.61D-01 3.40D-01 E= -4819.78487217717 Delta-E= -0.000820840538 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.78487217717 IErMin= 9 ErrMin= 1.05D-03 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-04 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: -0.736D-02 0.839D-01 0.243D-02 0.121D-03-0.115D-01 0.294D-02 Coeff-Com: 0.152D+00 0.323D+00 0.454D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.402D+00 0.598D+00 Coeff: -0.728D-02 0.830D-01 0.240D-02 0.120D-03-0.114D-01 0.290D-02 Coeff: 0.151D+00 0.324D+00 0.456D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=4.48D-03 DE=-8.21D-04 OVMax= 2.62D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 7.36D-06 CP: 9.99D-01 1.05D+00 4.79D-02 3.23D-02 2.43D-01 CP: 1.63D-01 4.76D-01 5.51D-01 5.83D-01 E= -4819.78565229221 Delta-E= -0.000780115035 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.78565229221 IErMin=10 ErrMin= 3.51D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-05 BMatP= 7.22D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: -0.385D-02 0.414D-01 0.184D-02-0.817D-03-0.477D-02-0.345D-02 Coeff-Com: 0.922D-01 0.207D+00 0.325D+00 0.346D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.524D-01 0.948D+00 Coeff: -0.383D-02 0.412D-01 0.183D-02-0.815D-03-0.476D-02-0.344D-02 Coeff: 0.918D-01 0.206D+00 0.324D+00 0.348D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.68D-06 MaxDP=1.31D-03 DE=-7.80D-04 OVMax= 6.61D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 4.09D-06 CP: 9.99D-01 1.05D+00 4.77D-02 2.66D-02 2.36D-01 CP: 1.36D-01 5.01D-01 5.59D-01 6.62D-01 5.35D-01 E= -4819.78571615162 Delta-E= -0.000063859410 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.78571615162 IErMin=11 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 5.46D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.139D-02 0.135D-01 0.102D-02-0.114D-02-0.149D-02-0.522D-02 Coeff-Com: 0.405D-01 0.817D-01 0.123D+00 0.284D+00 0.465D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.138D-02 0.135D-01 0.102D-02-0.114D-02-0.149D-02-0.522D-02 Coeff: 0.404D-01 0.816D-01 0.123D+00 0.284D+00 0.466D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=1.57D-03 DE=-6.39D-05 OVMax= 7.68D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 9.99D-01 1.05D+00 5.27D-02 2.42D-02 2.54D-01 CP: 1.22D-01 5.09D-01 5.75D-01 6.37D-01 8.29D-01 CP: 7.57D-01 E= -4819.78570583298 Delta-E= 0.000010318639 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4819.78571615162 IErMin=11 ErrMin= 1.34D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.792D-04-0.927D-03 0.614D-03-0.387D-03-0.345D-02-0.409D-02 Coeff-Com: 0.122D-01 0.126D-01 0.212D-01 0.134D+00 0.466D+00 0.363D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.607D+00 0.393D+00 Coeff: -0.791D-04-0.926D-03 0.613D-03-0.387D-03-0.344D-02-0.408D-02 Coeff: 0.122D-01 0.126D-01 0.212D-01 0.134D+00 0.466D+00 0.363D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.88D-06 MaxDP=1.27D-03 DE= 1.03D-05 OVMax= 8.74D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 9.99D-01 1.05D+00 4.76D-02 2.22D-02 2.30D-01 CP: 1.17D-01 5.25D-01 5.82D-01 6.94D-01 8.32D-01 CP: 1.10D+00 4.16D-01 E= -4819.78572505103 Delta-E= -0.000019218052 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.78572505103 IErMin=13 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-06 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 EnCoef did 2 forward-backward iterations Coeff-Com: 0.626D-03-0.862D-02-0.141D-03 0.409D-04 0.807D-03-0.143D-03 Coeff-Com: -0.118D-01-0.234D-01-0.265D-01 0.177D-01 0.240D+00 0.316D+00 Coeff-Com: 0.495D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.402D-01 0.312D+00 Coeff-En: 0.648D+00 Coeff: 0.626D-03-0.861D-02-0.141D-03 0.408D-04 0.806D-03-0.143D-03 Coeff: -0.118D-01-0.234D-01-0.265D-01 0.177D-01 0.240D+00 0.316D+00 Coeff: 0.495D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=7.39D-04 DE=-1.92D-05 OVMax= 2.26D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 9.99D-01 1.05D+00 4.91D-02 2.23D-02 2.36D-01 CP: 1.16D-01 5.26D-01 5.88D-01 7.19D-01 9.15D-01 CP: 1.31D+00 7.79D-01 8.15D-01 E= -4819.78573296488 Delta-E= -0.000007913852 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.78573296488 IErMin=14 ErrMin= 4.65D-05 ErrMax= 4.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 7.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-03-0.878D-02-0.214D-03 0.125D-03 0.147D-02 0.786D-03 Coeff-Com: -0.140D-01-0.220D-01-0.259D-01 0.121D-01 0.152D+00 0.200D+00 Coeff-Com: 0.368D+00 0.336D+00 Coeff: 0.664D-03-0.878D-02-0.214D-03 0.125D-03 0.147D-02 0.786D-03 Coeff: -0.140D-01-0.220D-01-0.259D-01 0.121D-01 0.152D+00 0.200D+00 Coeff: 0.368D+00 0.336D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=3.02D-04 DE=-7.91D-06 OVMax= 7.10D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 5.38D-07 CP: 9.99D-01 1.05D+00 4.90D-02 2.28D-02 2.36D-01 CP: 1.19D-01 5.24D-01 5.92D-01 7.26D-01 9.61D-01 CP: 1.37D+00 7.88D-01 1.02D+00 6.39D-01 E= -4819.78573496526 Delta-E= -0.000002000375 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.78573496526 IErMin=15 ErrMin= 3.43D-05 ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.184D-02-0.179D-03 0.136D-03 0.218D-03 0.880D-03 Coeff-Com: -0.232D-02 0.339D-02-0.536D-02 0.355D-01-0.252D-01-0.118D+00 Coeff-Com: -0.360D+00 0.773D-01 0.139D+01 Coeff: 0.168D-03-0.184D-02-0.179D-03 0.136D-03 0.218D-03 0.880D-03 Coeff: -0.232D-02 0.339D-02-0.536D-02 0.355D-01-0.252D-01-0.118D+00 Coeff: -0.360D+00 0.773D-01 0.139D+01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=9.84D-04 DE=-2.00D-06 OVMax= 3.13D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 5.45D-07 CP: 9.99D-01 1.05D+00 5.02D-02 2.48D-02 2.43D-01 CP: 1.27D-01 5.15D-01 6.12D-01 7.39D-01 1.10D+00 CP: 1.59D+00 1.02D+00 1.14D+00 1.25D+00 1.95D+00 E= -4819.78573455343 Delta-E= 0.000000411834 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4819.78573496526 IErMin=15 ErrMin= 3.43D-05 ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 8.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-04 0.126D-02-0.674D-04 0.732D-04-0.558D-03 0.264D-03 Coeff-Com: 0.148D-02 0.422D-02 0.291D-02 0.845D-02-0.950D-01-0.183D+00 Coeff-Com: -0.334D+00-0.421D-01 0.116D+01 0.478D+00 Coeff: -0.482D-04 0.126D-02-0.674D-04 0.732D-04-0.558D-03 0.264D-03 Coeff: 0.148D-02 0.422D-02 0.291D-02 0.845D-02-0.950D-01-0.183D+00 Coeff: -0.334D+00-0.421D-01 0.116D+01 0.478D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=4.16D-04 DE= 4.12D-07 OVMax= 7.76D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 3.74D-07 CP: 9.99D-01 1.05D+00 4.97D-02 2.52D-02 2.42D-01 CP: 1.29D-01 5.15D-01 6.15D-01 7.61D-01 1.16D+00 CP: 1.71D+00 1.11D+00 1.31D+00 1.47D+00 2.57D+00 CP: 8.58D-01 E= -4819.78573584855 Delta-E= -0.000001295128 Rises=F Damp=F DIIS: error= 4.29D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.78573584855 IErMin=15 ErrMin= 3.43D-05 ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 8.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-04 0.155D-02 0.182D-04-0.180D-04-0.191D-03 0.888D-04 Coeff-Com: 0.563D-03-0.112D-02 0.503D-03-0.155D-01-0.925D-01-0.137D+00 Coeff-Com: -0.152D+00-0.208D-01 0.713D+00 0.308D+00 0.395D+00 Coeff: -0.703D-04 0.155D-02 0.182D-04-0.180D-04-0.191D-03 0.888D-04 Coeff: 0.563D-03-0.112D-02 0.503D-03-0.155D-01-0.925D-01-0.137D+00 Coeff: -0.152D+00-0.208D-01 0.713D+00 0.308D+00 0.395D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.02D-04 DE=-1.30D-06 OVMax= 1.12D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 9.99D-01 1.05D+00 4.91D-02 2.48D-02 2.39D-01 CP: 1.28D-01 5.18D-01 6.14D-01 7.72D-01 1.18D+00 CP: 1.75D+00 1.11D+00 1.43D+00 1.52D+00 2.64D+00 CP: 1.00D+00 7.03D-01 E= -4819.78573705263 Delta-E= -0.000001204080 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.78573705263 IErMin=18 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-07 BMatP= 8.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-04 0.132D-02-0.803D-05-0.284D-04 0.494D-04-0.242D-04 Coeff-Com: 0.247D-03-0.285D-02-0.396D-02-0.230D-01-0.704D-01-0.733D-01 Coeff-Com: -0.591D-01 0.826D-02 0.429D+00 0.141D+00 0.277D+00 0.377D+00 Coeff: -0.618D-04 0.132D-02-0.803D-05-0.284D-04 0.494D-04-0.242D-04 Coeff: 0.247D-03-0.285D-02-0.396D-02-0.230D-01-0.704D-01-0.733D-01 Coeff: -0.591D-01 0.826D-02 0.429D+00 0.141D+00 0.277D+00 0.377D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.97D-07 MaxDP=8.36D-05 DE=-1.20D-06 OVMax= 7.00D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 9.99D-01 1.05D+00 4.94D-02 2.43D-02 2.39D-01 CP: 1.25D-01 5.19D-01 6.14D-01 7.70D-01 1.18D+00 CP: 1.77D+00 1.13D+00 1.45D+00 1.52D+00 2.67D+00 CP: 9.82D-01 8.00D-01 9.98D-01 E= -4819.78573746192 Delta-E= -0.000000409284 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.78573746192 IErMin=19 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 3.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-04 0.674D-03-0.100D-04-0.720D-05 0.183D-04-0.652D-04 Coeff-Com: 0.396D-03-0.164D-02-0.285D-02-0.210D-01-0.230D-01 0.222D-01 Coeff-Com: 0.807D-01 0.485D-01-0.943D-01-0.123D+00 0.287D-01 0.207D+00 Coeff-Com: 0.878D+00 Coeff: -0.404D-04 0.674D-03-0.100D-04-0.720D-05 0.183D-04-0.652D-04 Coeff: 0.396D-03-0.164D-02-0.285D-02-0.210D-01-0.230D-01 0.222D-01 Coeff: 0.807D-01 0.485D-01-0.943D-01-0.123D+00 0.287D-01 0.207D+00 Coeff: 0.878D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.58D-07 MaxDP=1.36D-04 DE=-4.09D-07 OVMax= 7.10D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 9.53D-08 CP: 9.99D-01 1.05D+00 4.94D-02 2.38D-02 2.39D-01 CP: 1.23D-01 5.22D-01 6.14D-01 7.71D-01 1.19D+00 CP: 1.80D+00 1.16D+00 1.50D+00 1.56D+00 2.72D+00 CP: 1.07D+00 9.46D-01 1.72D+00 1.56D+00 E= -4819.78573759829 Delta-E= -0.000000136373 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78573759829 IErMin=20 ErrMin= 7.21D-06 ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-04 0.286D-03-0.282D-05 0.372D-05-0.385D-04-0.518D-04 Coeff-Com: 0.231D-03-0.671D-03 0.492D-03-0.120D-01-0.648D-02 0.263D-01 Coeff-Com: 0.882D-01 0.351D-01-0.179D+00-0.124D+00 0.472D-01 0.744D-01 Coeff-Com: 0.617D+00 0.434D+00 Coeff: -0.204D-04 0.286D-03-0.282D-05 0.372D-05-0.385D-04-0.518D-04 Coeff: 0.231D-03-0.671D-03 0.492D-03-0.120D-01-0.648D-02 0.263D-01 Coeff: 0.882D-01 0.351D-01-0.179D+00-0.124D+00 0.472D-01 0.744D-01 Coeff: 0.617D+00 0.434D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=6.79D-05 DE=-1.36D-07 OVMax= 1.56D-04 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.78573763507 Delta-E= -0.000000036776 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78573763507 IErMin=20 ErrMin= 4.28D-06 ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 3.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.253D-03 0.259D-05-0.234D-04-0.322D-05-0.241D-03 Coeff-Com: 0.402D-03 0.350D-02 0.495D-02 0.870D-02 0.326D-02 0.260D-01 Coeff-Com: -0.863D-02-0.968D-01-0.197D-01 0.116D+00-0.413D-01-0.170D+00 Coeff-Com: 0.191D+00 0.983D+00 Coeff: 0.120D-04-0.253D-03 0.259D-05-0.234D-04-0.322D-05-0.241D-03 Coeff: 0.402D-03 0.350D-02 0.495D-02 0.870D-02 0.326D-02 0.260D-01 Coeff: -0.863D-02-0.968D-01-0.197D-01 0.116D+00-0.413D-01-0.170D+00 Coeff: 0.191D+00 0.983D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=6.13D-05 DE=-3.68D-08 OVMax= 2.25D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 E= -4819.78573766363 Delta-E= -0.000000028562 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78573766363 IErMin=20 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-04-0.436D-03 0.222D-06 0.990D-06-0.434D-03 0.227D-03 Coeff-Com: 0.220D-02 0.853D-02 0.130D-01-0.111D-03-0.102D-02-0.197D-01 Coeff-Com: -0.419D-01 0.210D-01 0.834D-01-0.942D-01-0.382D+00-0.688D-01 Coeff-Com: 0.753D+00 0.726D+00 Coeff: 0.253D-04-0.436D-03 0.222D-06 0.990D-06-0.434D-03 0.227D-03 Coeff: 0.220D-02 0.853D-02 0.130D-01-0.111D-03-0.102D-02-0.197D-01 Coeff: -0.419D-01 0.210D-01 0.834D-01-0.942D-01-0.382D+00-0.688D-01 Coeff: 0.753D+00 0.726D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=5.57D-05 DE=-2.86D-08 OVMax= 1.26D-04 Cycle 23 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.45D+00 E= -4819.78573766835 Delta-E= -0.000000004722 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78573766835 IErMin=19 ErrMin= 1.01D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-04-0.274D-03 0.399D-05-0.291D-03-0.293D-04 0.516D-03 Coeff-Com: 0.545D-02 0.709D-02-0.212D-02-0.112D-01-0.142D-01 0.764D-02 Coeff-Com: 0.298D-01 0.319D-01-0.875D-01-0.279D+00-0.157D+00 0.249D+00 Coeff-Com: 0.617D+00 0.604D+00 Coeff: 0.173D-04-0.274D-03 0.399D-05-0.291D-03-0.293D-04 0.516D-03 Coeff: 0.545D-02 0.709D-02-0.212D-02-0.112D-01-0.142D-01 0.764D-02 Coeff: 0.298D-01 0.319D-01-0.875D-01-0.279D+00-0.157D+00 0.249D+00 Coeff: 0.617D+00 0.604D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=4.10D-05 DE=-4.72D-09 OVMax= 8.57D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 4.43D-08 CP: 1.00D+00 1.75D+00 1.53D+00 E= -4819.78573766983 Delta-E= -0.000000001484 Rises=F Damp=F DIIS: error= 8.64D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78573766983 IErMin=20 ErrMin= 8.64D-07 ErrMax= 8.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-05 0.213D-05-0.270D-04-0.137D-03-0.488D-03 0.424D-03 Coeff-Com: -0.375D-03-0.955D-03-0.572D-02-0.215D-02 0.199D-01 0.975D-02 Coeff-Com: -0.112D-01-0.338D-01-0.469D-01-0.915D-01-0.895D-01 0.178D+00 Coeff-Com: 0.517D+00 0.558D+00 Coeff: -0.775D-05 0.213D-05-0.270D-04-0.137D-03-0.488D-03 0.424D-03 Coeff: -0.375D-03-0.955D-03-0.572D-02-0.215D-02 0.199D-01 0.975D-02 Coeff: -0.112D-01-0.338D-01-0.469D-01-0.915D-01-0.895D-01 0.178D+00 Coeff: 0.517D+00 0.558D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.96D-08 MaxDP=1.70D-05 DE=-1.48D-09 OVMax= 3.43D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.80D+00 1.90D+00 1.22D+00 E= -4819.78573767034 Delta-E= -0.000000000509 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78573767034 IErMin=20 ErrMin= 3.38D-07 ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-11 BMatP= 6.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-04 0.885D-05-0.126D-03-0.517D-03-0.572D-03-0.129D-02 Coeff-Com: 0.235D-03-0.180D-02 0.104D-02 0.121D-01 0.180D-02-0.176D-01 Coeff-Com: -0.115D-01 0.164D-01-0.356D-01-0.111D+00-0.811D-02 0.260D+00 Coeff-Com: 0.408D+00 0.488D+00 Coeff: 0.193D-04 0.885D-05-0.126D-03-0.517D-03-0.572D-03-0.129D-02 Coeff: 0.235D-03-0.180D-02 0.104D-02 0.121D-01 0.180D-02-0.176D-01 Coeff: -0.115D-01 0.164D-01-0.356D-01-0.111D+00-0.811D-02 0.260D+00 Coeff: 0.408D+00 0.488D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=8.61D-06 DE=-5.09D-10 OVMax= 1.60D-05 Cycle 26 Pass 1 IDiag 1: RMSU= 6.92D-09 CP: 1.00D+00 1.81D+00 2.08D+00 1.43D+00 1.08D+00 E= -4819.78573767175 Delta-E= -0.000000001404 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.78573767175 IErMin=20 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 9.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-05-0.352D-04-0.193D-03-0.115D-03-0.630D-03-0.848D-04 Coeff-Com: -0.135D-02 0.603D-04 0.631D-02 0.133D-02-0.859D-02-0.304D-02 Coeff-Com: 0.773D-02-0.898D-02-0.361D-01-0.245D-01 0.831D-01 0.153D+00 Coeff-Com: 0.336D+00 0.497D+00 Coeff: 0.116D-05-0.352D-04-0.193D-03-0.115D-03-0.630D-03-0.848D-04 Coeff: -0.135D-02 0.603D-04 0.631D-02 0.133D-02-0.859D-02-0.304D-02 Coeff: 0.773D-02-0.898D-02-0.361D-01-0.245D-01 0.831D-01 0.153D+00 Coeff: 0.336D+00 0.497D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.63D-09 MaxDP=9.66D-07 DE=-1.40D-09 OVMax= 1.91D-06 SCF Done: E(RB3LYP) = -4819.78573767 A.U. after 26 cycles NFock= 26 Conv=0.36D-08 -V/T= 2.0167 KE= 4.740560466124D+03 PE=-4.893797737777D+04 EE= 2.059350909485D+04 Leave Link 502 at Tue Apr 1 00:42:12 2025, MaxMem= 4026531840 cpu: 11798.1 elap: 656.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 00:42:12 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 75085 LenP2D= 217342. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 00:42:13 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 00:42:13 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 00:43:34 2025, MaxMem= 4026531840 cpu: 1454.4 elap: 80.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.70338080D+01 3.15564112D+00-7.28980586D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000041111 0.000842033 -0.001026050 2 1 -0.000729913 -0.001384513 0.001052170 3 6 0.000112094 0.000828496 -0.001805272 4 1 0.000299308 -0.000594796 0.000828890 5 6 0.001074957 -0.000666366 -0.000795092 6 1 0.000303975 0.000394047 0.000613968 7 1 -0.000819659 0.000043917 -0.000100872 8 6 -0.001506775 -0.001847612 0.001276859 9 7 0.000155658 0.001668226 -0.000008220 10 6 -0.003116908 -0.001347765 0.001951964 11 1 -0.000041591 -0.000074306 0.000035220 12 7 0.003269056 -0.000274298 -0.003617907 13 6 0.002143171 0.002234905 -0.000285960 14 1 -0.000320460 -0.000027018 0.000430025 15 6 -0.001331404 -0.001688084 -0.000547284 16 8 -0.000069910 0.001589940 0.000478298 17 7 -0.002914800 0.001756197 -0.001011121 18 1 0.000949787 -0.000415343 -0.000086079 19 6 0.000519864 -0.000807187 0.000603376 20 1 -0.000400992 -0.000156999 -0.000455232 21 6 0.002074077 -0.002065226 -0.000474248 22 1 -0.000101630 -0.000076292 -0.000032230 23 1 0.000438876 0.000148945 0.000444529 24 16 -0.001407411 -0.000606831 0.000992863 25 6 -0.007429256 0.000979805 0.008767641 26 8 0.005892758 0.008198920 0.009629819 27 7 -0.002837275 0.000786038 0.001397155 28 1 0.000551435 -0.000694087 0.000417136 29 6 -0.001071474 -0.000947857 -0.000381545 30 1 -0.000227827 -0.000358499 -0.000187802 31 6 -0.000179222 -0.000153189 0.000717464 32 1 -0.000196747 -0.000018116 -0.000135730 33 1 -0.000209258 0.000142150 0.000108810 34 16 -0.000209834 -0.000016782 -0.000515601 35 6 0.007696986 -0.003274540 0.003676902 36 8 -0.005286859 -0.001146873 -0.004634978 37 7 -0.010514169 -0.003379979 -0.011529394 38 1 0.004643687 0.000573510 0.001465612 39 6 0.000522969 -0.000009389 -0.003210141 40 1 -0.000302480 -0.001030662 0.000237311 41 6 -0.000653969 -0.000719308 0.000414450 42 1 0.000553112 -0.000633862 -0.000396845 43 1 -0.000473946 -0.000218729 0.000944738 44 6 0.002504978 0.001879446 -0.000487259 45 7 -0.001381706 -0.000683358 -0.000120639 46 6 -0.000751829 0.002744503 0.001844442 47 1 0.000553949 0.000176147 -0.000431090 48 7 0.000723844 -0.002050628 -0.003224315 49 6 -0.001339929 -0.001216152 0.002122295 50 1 -0.000374509 -0.000907916 -0.001330439 51 6 0.002253028 -0.002128205 -0.007864296 52 8 -0.003562131 0.000321181 0.002861217 53 26 0.001353917 -0.003400987 0.000957542 54 6 -0.002201204 0.002096189 -0.000257695 55 6 0.002024218 -0.002553494 -0.003083962 56 6 0.001722018 -0.000597951 0.002467436 57 6 -0.001227139 0.001631028 0.001639098 58 7 -0.001183808 0.001461937 0.000399935 59 6 -0.000088177 -0.001726974 0.000913089 60 6 -0.001451106 0.000546958 0.000249538 61 6 0.000636688 0.001567077 -0.000809656 62 6 -0.000687017 0.001618989 0.004915968 63 6 -0.000076787 0.000219472 -0.000056070 64 6 0.000710865 -0.000465497 -0.000806998 65 6 -0.000802569 -0.001158522 0.002195851 66 6 0.002412071 0.000061538 0.001141080 67 8 0.001691081 0.001089476 -0.002408327 68 8 -0.002206335 -0.000977206 0.001468720 69 7 0.002078845 0.000032969 0.002185768 70 6 -0.002761009 0.001694056 0.000610216 71 6 0.001864623 -0.000358931 -0.002180026 72 6 -0.000823143 0.000957444 -0.000499795 73 6 -0.002218792 0.002317055 -0.000528256 74 6 0.000033672 -0.000004603 -0.000295824 75 6 0.000713048 -0.000304036 -0.001412565 76 6 -0.000408083 -0.000858721 -0.000261142 77 7 -0.001488541 0.003102548 0.000473285 78 6 -0.000747039 -0.000024111 -0.002345011 79 6 0.001811450 -0.001002788 0.001144119 80 6 0.000936128 -0.001160984 -0.001274058 81 6 0.000008122 0.000671329 -0.003003956 82 6 0.000386336 -0.000141608 0.000214938 83 6 0.001422867 -0.000729818 -0.000042608 84 6 -0.000010134 -0.000243039 0.000815105 85 7 -0.001835089 0.001554332 -0.001366117 86 6 0.000801829 -0.001767085 0.000634211 87 6 0.000372507 0.000778488 0.001523417 88 6 -0.000508981 -0.000569367 0.000387977 89 6 0.001879323 -0.001478092 0.000734525 90 6 0.000142646 0.000044272 0.000033941 91 6 -0.000072128 -0.000412773 0.000521927 92 6 -0.000544687 0.001205310 0.001538316 93 6 0.004805283 -0.005873300 -0.005406317 94 8 0.000577681 0.001402564 0.000996549 95 8 -0.003436695 0.000391395 0.000193718 96 1 -0.000183460 0.000059387 -0.000036732 97 1 -0.000142538 0.000262741 -0.000162576 98 1 0.000189141 -0.000155878 -0.000136269 99 1 -0.000046899 0.000164580 -0.000320623 100 1 -0.000080641 0.000313500 0.000107239 101 1 -0.000170068 0.000272672 -0.000235404 102 1 0.000018369 -0.000038864 -0.000035081 103 1 0.000141841 -0.000049862 0.000426774 104 1 -0.000304583 0.000040525 0.000517191 105 1 -0.000444721 0.000168943 0.000371953 106 1 -0.000302973 -0.000336995 0.000089322 107 1 0.000423063 -0.000168645 -0.000547809 108 1 -0.000411255 0.000477256 -0.000109259 109 1 0.000298985 -0.000229951 0.000118698 110 1 -0.000197209 -0.000028048 0.000177870 111 1 0.000198064 -0.000413310 -0.000461166 112 1 -0.000016182 0.000265439 -0.000308686 113 1 -0.000062647 0.000005059 0.000035039 114 1 -0.000177562 -0.000118924 -0.000182879 115 1 -0.000138034 0.000259992 0.000270207 116 1 0.000147652 -0.000866450 -0.000129195 117 1 -0.000701120 0.000325361 -0.000840731 118 1 -0.000576698 0.000270678 -0.000282774 119 1 0.000156576 -0.000192721 -0.000035606 120 1 0.000032378 -0.000530822 -0.000507507 121 1 0.000154327 0.001924206 -0.000287916 122 1 -0.000147899 0.000108879 -0.000168548 123 1 0.000277489 0.000241866 -0.000362328 124 1 0.000301054 -0.000128890 0.000020946 125 1 0.000843406 0.000142486 -0.000628684 126 1 0.000066330 0.000368740 -0.000033135 127 1 0.001107663 0.000709129 0.000968143 128 6 0.000319357 0.000942253 0.001434947 129 8 -0.000192453 0.000070043 -0.000144205 130 6 -0.000091722 0.000057068 -0.000265835 131 1 0.000338311 -0.000017134 -0.000198675 132 1 -0.000087469 0.000058210 0.000161726 133 1 -0.000057058 0.000167087 0.000030310 134 7 0.000956772 0.000845028 -0.000054880 135 1 -0.000332390 -0.000363026 0.000072584 136 1 0.000109743 -0.000181820 0.000009439 137 6 0.002841690 -0.000957939 0.001346959 138 8 0.000022364 0.000956845 0.000960169 139 6 -0.000514133 -0.000232753 -0.000203127 140 1 -0.000183114 0.000096530 0.000148579 141 1 0.000069172 -0.000128073 -0.000147879 142 1 0.000059047 0.000024931 -0.000062907 143 7 0.003254944 0.007387967 -0.001614572 144 1 0.001838786 -0.003272096 0.004638333 145 1 0.000510370 -0.000594953 -0.000039527 146 6 0.001935898 0.002554523 -0.003742297 147 8 -0.001946253 -0.002166929 0.001048223 148 6 0.000588944 -0.000086213 -0.001006409 149 1 0.000547689 0.000298870 -0.000156931 150 1 -0.000959729 -0.000678002 0.000433462 151 1 -0.000310288 -0.000178096 -0.000720994 152 7 -0.001184105 0.000786666 0.001272999 153 1 0.001206724 -0.000390769 -0.001593822 154 1 -0.000032281 -0.000442479 0.000168452 ------------------------------------------------------------------- Cartesian Forces: Max 0.011529394 RMS 0.001833503 Leave Link 716 at Tue Apr 1 00:43:34 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077698482 RMS 0.008558180 Search for a local minimum. Step number 9 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .85582D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 7.48D-03 DEPred=-4.92D-03 R=-1.52D+00 Trust test=-1.52D+00 RLast= 5.48D-01 DXMaxT set to 8.92D-02 ITU= -1 1 0 -1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00230 0.00230 0.00233 0.00237 Eigenvalues --- 0.00243 0.00251 0.00253 0.00266 0.00270 Eigenvalues --- 0.00277 0.00293 0.00309 0.00415 0.00433 Eigenvalues --- 0.00442 0.00457 0.00496 0.00531 0.00533 Eigenvalues --- 0.00716 0.00730 0.00759 0.00767 0.00774 Eigenvalues --- 0.00779 0.00787 0.00794 0.00889 0.00902 Eigenvalues --- 0.00932 0.00959 0.00983 0.01038 0.01058 Eigenvalues --- 0.01082 0.01092 0.01113 0.01160 0.01180 Eigenvalues --- 0.01230 0.01290 0.01338 0.01345 0.01363 Eigenvalues --- 0.01386 0.01394 0.01412 0.01427 0.01469 Eigenvalues --- 0.01503 0.01513 0.01551 0.01567 0.01588 Eigenvalues --- 0.01620 0.01654 0.01672 0.01734 0.01801 Eigenvalues --- 0.01831 0.01871 0.01896 0.01910 0.01930 Eigenvalues --- 0.01932 0.01956 0.01977 0.01994 0.02001 Eigenvalues --- 0.02009 0.02015 0.02028 0.02063 0.02071 Eigenvalues --- 0.02090 0.02102 0.02129 0.02166 0.02171 Eigenvalues --- 0.02182 0.02189 0.02209 0.02218 0.02227 Eigenvalues --- 0.02231 0.02244 0.02252 0.02306 0.02348 Eigenvalues --- 0.02373 0.02396 0.02461 0.02565 0.02567 Eigenvalues --- 0.02874 0.02940 0.03133 0.03228 0.03400 Eigenvalues --- 0.03730 0.03812 0.03896 0.03905 0.04098 Eigenvalues --- 0.04117 0.04170 0.04221 0.04249 0.04306 Eigenvalues --- 0.04422 0.04620 0.04680 0.04928 0.05058 Eigenvalues --- 0.05090 0.05164 0.05173 0.05230 0.05257 Eigenvalues --- 0.05351 0.05368 0.05414 0.05425 0.05440 Eigenvalues --- 0.05510 0.05540 0.05548 0.05602 0.05646 Eigenvalues --- 0.05733 0.05774 0.05962 0.06126 0.06261 Eigenvalues --- 0.06273 0.06443 0.06864 0.06865 0.07046 Eigenvalues --- 0.07078 0.07096 0.07111 0.07115 0.07124 Eigenvalues --- 0.07181 0.07203 0.07249 0.07266 0.07416 Eigenvalues --- 0.07472 0.07529 0.07681 0.08016 0.08517 Eigenvalues --- 0.08974 0.09261 0.09379 0.09383 0.09464 Eigenvalues --- 0.09655 0.09676 0.09742 0.10563 0.10703 Eigenvalues --- 0.11242 0.11722 0.11801 0.12328 0.12555 Eigenvalues --- 0.12790 0.12852 0.12891 0.13041 0.13105 Eigenvalues --- 0.13369 0.13940 0.14087 0.14452 0.14926 Eigenvalues --- 0.15524 0.15577 0.15640 0.15890 0.15967 Eigenvalues --- 0.15983 0.15993 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16012 0.16024 0.16054 0.16090 0.16323 Eigenvalues --- 0.16610 0.16932 0.17174 0.17215 0.17387 Eigenvalues --- 0.17859 0.18079 0.18860 0.18934 0.19182 Eigenvalues --- 0.19205 0.19438 0.19562 0.19867 0.20134 Eigenvalues --- 0.20339 0.20987 0.21173 0.21321 0.21617 Eigenvalues --- 0.21766 0.21958 0.21987 0.22015 0.22275 Eigenvalues --- 0.22431 0.22553 0.22640 0.22752 0.22988 Eigenvalues --- 0.23272 0.23342 0.23374 0.23686 0.23727 Eigenvalues --- 0.23760 0.23804 0.23828 0.23911 0.24001 Eigenvalues --- 0.24293 0.24393 0.24582 0.24736 0.24832 Eigenvalues --- 0.24861 0.24913 0.24939 0.24953 0.24971 Eigenvalues --- 0.24975 0.24978 0.24981 0.24983 0.24985 Eigenvalues --- 0.24987 0.24989 0.24993 0.24994 0.24995 Eigenvalues --- 0.24996 0.24996 0.24997 0.24998 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25749 0.26286 0.26784 0.27287 Eigenvalues --- 0.27607 0.27781 0.27984 0.28157 0.28294 Eigenvalues --- 0.28419 0.28458 0.28613 0.28667 0.28707 Eigenvalues --- 0.29329 0.29604 0.30330 0.30542 0.30585 Eigenvalues --- 0.31236 0.31358 0.32166 0.32374 0.32424 Eigenvalues --- 0.32458 0.32493 0.32548 0.32967 0.33432 Eigenvalues --- 0.33473 0.33550 0.33760 0.33875 0.33895 Eigenvalues --- 0.33907 0.33933 0.33948 0.33959 0.33972 Eigenvalues --- 0.33980 0.33995 0.34050 0.34061 0.34098 Eigenvalues --- 0.34137 0.34147 0.34170 0.34181 0.34193 Eigenvalues --- 0.34194 0.34205 0.34210 0.34229 0.34255 Eigenvalues --- 0.34262 0.34272 0.34274 0.34291 0.34309 Eigenvalues --- 0.34323 0.34358 0.34375 0.34388 0.34410 Eigenvalues --- 0.34414 0.34416 0.34419 0.34427 0.34479 Eigenvalues --- 0.34485 0.34488 0.34491 0.34498 0.34506 Eigenvalues --- 0.34521 0.34525 0.34532 0.34593 0.34614 Eigenvalues --- 0.34615 0.34756 0.34814 0.34928 0.35154 Eigenvalues --- 0.35518 0.35638 0.35707 0.35744 0.36044 Eigenvalues --- 0.36091 0.36129 0.36254 0.36278 0.36326 Eigenvalues --- 0.36576 0.36693 0.37299 0.37507 0.38257 Eigenvalues --- 0.38651 0.38910 0.39636 0.39782 0.40300 Eigenvalues --- 0.41327 0.41834 0.42544 0.42883 0.43092 Eigenvalues --- 0.44232 0.44659 0.44735 0.44899 0.45105 Eigenvalues --- 0.45199 0.45305 0.45454 0.45603 0.45667 Eigenvalues --- 0.45970 0.46026 0.46181 0.46224 0.46301 Eigenvalues --- 0.47194 0.47550 0.48064 0.48358 0.48662 Eigenvalues --- 0.48871 0.48931 0.49067 0.49366 0.50036 Eigenvalues --- 0.50446 0.50668 0.51090 0.51403 0.51924 Eigenvalues --- 0.52404 0.52740 0.53251 0.53415 0.55673 Eigenvalues --- 0.60403 0.61794 0.75568 0.77554 0.79592 Eigenvalues --- 0.81092 0.82938 0.90307 0.91088 0.92143 Eigenvalues --- 0.92962 0.93201 0.93613 0.93936 1.15491 Eigenvalues --- 3.09048 RFO step: Lambda=-9.63067060D-03 EMin= 2.14896156D-03 Quartic linear search produced a step of -0.68869. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.13801871 RMS(Int)= 0.00192065 Iteration 2 RMS(Cart)= 0.01105171 RMS(Int)= 0.00003174 Iteration 3 RMS(Cart)= 0.00005197 RMS(Int)= 0.00003006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003006 ITry= 1 IFail=0 DXMaxC= 1.39D+00 DCOld= 1.00D+10 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93234 0.00078 -0.00343 0.00405 0.00062 1.93296 R2 2.77343 -0.00130 -0.00139 0.00034 -0.00105 2.77238 R3 2.60473 -0.00085 -0.00027 -0.00072 -0.00098 2.60375 R4 2.07061 -0.00027 0.00004 -0.00017 -0.00013 2.07048 R5 2.94223 0.00098 -0.00057 0.00099 0.00041 2.94264 R6 2.90393 -0.00012 -0.00162 0.00011 -0.00151 2.90242 R7 2.07548 0.00028 0.00089 0.00011 0.00099 2.07647 R8 2.06507 0.00013 0.00076 -0.00049 0.00028 2.06534 R9 2.82607 0.00078 0.00020 0.00239 0.00259 2.82866 R10 2.62429 -0.00010 -0.00004 -0.00071 -0.00076 2.62353 R11 2.61288 -0.00242 -0.00183 -0.00330 -0.00514 2.60774 R12 2.50394 0.00166 0.00065 0.00339 0.00405 2.50799 R13 2.04010 0.00003 0.00017 0.00012 0.00029 2.04039 R14 2.59842 -0.00335 -0.00266 -0.00641 -0.00905 2.58936 R15 2.58897 0.00164 0.00170 0.00314 0.00484 2.59382 R16 3.72324 0.00119 0.00553 0.00751 0.01305 3.73629 R17 2.03734 0.00051 0.00078 0.00013 0.00092 2.03826 R18 2.31658 0.00123 0.00029 0.00078 0.00107 2.31764 R19 2.57324 0.00042 0.00259 -0.00029 0.00230 2.57555 R20 1.91598 0.00032 0.00034 -0.00021 0.00012 1.91611 R21 2.76081 0.00082 0.00290 -0.00100 0.00191 2.76272 R22 2.60267 -0.00186 -0.00019 -0.00256 -0.00274 2.59992 R23 2.06766 -0.00012 0.00026 -0.00038 -0.00012 2.06754 R24 2.90987 -0.00321 0.00136 0.00094 0.00230 2.91217 R25 2.92023 -0.02379 -0.00992 0.00573 -0.00418 2.91605 R26 2.06994 0.00009 0.00091 -0.00056 0.00035 2.07028 R27 2.06664 -0.00013 -0.00039 0.00058 0.00020 2.06684 R28 3.46712 -0.02416 -0.00818 0.00299 -0.00519 3.46193 R29 3.55665 0.00440 0.00327 -0.00152 0.00176 3.55841 R30 2.32879 -0.00635 -0.00200 -0.00087 -0.00287 2.32592 R31 2.55079 -0.00560 0.00208 -0.00121 0.00087 2.55167 R32 1.91192 -0.00012 0.00026 0.00016 0.00042 1.91233 R33 2.74503 -0.00163 0.00145 -0.00128 0.00018 2.74521 R34 2.58487 -0.00192 -0.00382 0.00136 -0.00247 2.58240 R35 2.07026 0.00024 -0.00005 0.00020 0.00015 2.07042 R36 2.90535 0.00031 0.00260 -0.00226 0.00036 2.90571 R37 2.91659 0.00596 0.00097 -0.00026 0.00071 2.91730 R38 2.06695 -0.00023 -0.00033 0.00030 -0.00003 2.06692 R39 2.06634 -0.00019 -0.00017 -0.00008 -0.00025 2.06609 R40 3.48111 0.00722 0.00339 -0.00116 0.00223 3.48334 R41 3.55431 0.00402 0.00212 0.00239 0.00454 3.55885 R42 2.33123 0.00583 0.00178 0.00126 0.00304 2.33427 R43 2.56366 -0.00382 -0.00210 -0.00109 -0.00321 2.56045 R44 1.92576 0.00247 0.00256 -0.00108 0.00148 1.92724 R45 2.76787 0.00156 0.00367 -0.00424 -0.00057 2.76729 R46 2.06554 0.00031 -0.00028 0.00006 -0.00022 2.06532 R47 2.90927 0.01175 0.00033 0.00182 0.00212 2.91139 R48 2.92037 -0.00069 -0.00077 0.00095 0.00018 2.92055 R49 2.06736 -0.00071 -0.00084 0.00009 -0.00075 2.06661 R50 2.07279 0.00043 0.00050 0.00012 0.00062 2.07341 R51 2.82737 0.00168 0.00051 0.00356 0.00405 2.83141 R52 2.61817 -0.00654 -0.00206 -0.00043 -0.00249 2.61568 R53 2.62403 0.01301 0.00181 -0.00518 -0.00338 2.62065 R54 2.49247 -0.00887 -0.00077 0.00357 0.00280 2.49527 R55 2.04050 0.00057 0.00122 -0.00089 0.00033 2.04083 R56 2.62675 -0.00280 -0.00424 -0.00411 -0.00835 2.61840 R57 2.57298 0.00853 0.00445 0.00161 0.00603 2.57901 R58 3.67797 0.00739 0.01367 0.00041 0.01406 3.69203 R59 2.03784 -0.00146 0.00066 -0.00004 0.00062 2.03846 R60 2.33010 0.00334 0.00033 0.00137 0.00170 2.33180 R61 2.57087 0.00012 0.00207 0.00014 0.00221 2.57308 R62 3.70198 0.00158 0.00468 -0.00349 0.00119 3.70316 R63 3.81557 0.01351 0.00643 0.00198 0.00841 3.82399 R64 3.89919 -0.00375 -0.00410 0.00849 0.00440 3.90359 R65 3.86746 0.00237 0.00248 -0.00069 0.00180 3.86926 R66 2.61713 -0.00041 0.00161 0.00278 0.00438 2.62151 R67 2.64769 -0.00438 -0.00293 -0.00350 -0.00642 2.64127 R68 2.06195 0.00067 0.00152 -0.00078 0.00074 2.06269 R69 2.62339 -0.01291 -0.00519 -0.00605 -0.01125 2.61214 R70 2.63002 -0.00184 0.00347 0.00366 0.00714 2.63716 R71 2.04892 0.00019 0.00027 0.00007 0.00034 2.04925 R72 2.63291 0.01161 0.00061 -0.00661 -0.00597 2.62694 R73 2.62896 0.02382 0.00646 0.00325 0.00972 2.63867 R74 2.04832 -0.00018 -0.00056 0.00193 0.00137 2.04969 R75 2.65090 -0.00395 -0.00286 -0.00221 -0.00508 2.64581 R76 2.61370 -0.00369 0.00147 0.00219 0.00365 2.61735 R77 2.04867 0.00024 0.00020 0.00027 0.00047 2.04914 R78 2.61422 0.00321 0.00037 0.00128 0.00164 2.61587 R79 2.60555 -0.00475 -0.00036 0.00209 0.00173 2.60728 R80 2.75878 -0.00096 -0.00255 -0.00123 -0.00377 2.75500 R81 2.59124 -0.00232 -0.00081 -0.00109 -0.00190 2.58934 R82 2.82607 0.00134 0.00086 0.00377 0.00463 2.83070 R83 2.74028 -0.00114 0.00182 -0.00027 0.00155 2.74183 R84 2.83316 -0.00025 0.00098 -0.00130 -0.00032 2.83284 R85 2.07568 0.00018 0.00030 0.00037 0.00067 2.07635 R86 2.07797 0.00043 0.00030 0.00076 0.00106 2.07903 R87 2.07068 0.00060 -0.00079 0.00177 0.00099 2.07167 R88 2.95039 -0.00032 -0.00516 0.00189 -0.00327 2.94712 R89 2.06604 0.00009 -0.00007 0.00031 0.00025 2.06628 R90 2.07032 -0.00051 0.00001 -0.00019 -0.00018 2.07014 R91 2.92622 0.00138 0.00376 0.00483 0.00859 2.93481 R92 2.06708 0.00020 0.00031 0.00020 0.00052 2.06759 R93 2.07566 0.00005 0.00050 -0.00010 0.00040 2.07606 R94 2.37807 0.00253 0.00024 0.00279 0.00302 2.38109 R95 2.37930 0.00223 0.00130 0.00139 0.00268 2.38199 R96 2.58365 -0.00121 -0.00289 -0.00306 -0.00597 2.57768 R97 2.59342 0.02163 0.00440 0.00344 0.00785 2.60127 R98 2.74100 -0.01855 -0.00504 -0.00336 -0.00841 2.73259 R99 2.59920 -0.00448 0.00044 0.00261 0.00307 2.60227 R100 2.83577 0.00052 0.00115 0.00099 0.00214 2.83791 R101 2.75246 0.03617 0.00650 -0.00582 0.00071 2.75317 R102 2.83648 0.01734 0.00378 -0.00268 0.00110 2.83758 R103 2.07094 0.00004 0.00019 0.00009 0.00027 2.07121 R104 2.07685 0.00021 0.00041 0.00031 0.00072 2.07756 R105 2.06452 0.00058 0.00040 0.00027 0.00066 2.06519 R106 2.90394 -0.00092 -0.00090 0.00031 -0.00059 2.90335 R107 2.06497 -0.00063 -0.00063 0.00082 0.00019 2.06516 R108 2.06668 -0.00001 0.00073 -0.00096 -0.00023 2.06645 R109 2.06981 -0.00008 -0.00004 -0.00025 -0.00028 2.06952 R110 2.07034 0.00039 0.00040 0.00113 0.00153 2.07187 R111 2.58179 0.00861 -0.00172 -0.00047 -0.00221 2.57959 R112 2.56922 -0.00201 0.00136 0.00140 0.00276 2.57198 R113 2.73817 0.00829 -0.00106 -0.00289 -0.00393 2.73425 R114 2.59931 0.00971 0.00289 0.00137 0.00427 2.60358 R115 2.83664 0.00024 0.00052 0.00112 0.00164 2.83828 R116 2.76369 -0.01293 -0.00540 -0.00216 -0.00756 2.75613 R117 2.83967 0.00307 0.00020 -0.00135 -0.00112 2.83855 R118 2.07607 -0.00027 -0.00038 0.00074 0.00035 2.07643 R119 2.07587 0.00022 0.00038 0.00015 0.00053 2.07641 R120 2.06302 0.00038 0.00016 0.00097 0.00114 2.06415 R121 2.90524 -0.00044 -0.00012 -0.00037 -0.00048 2.90475 R122 2.06380 -0.00012 -0.00010 -0.00067 -0.00076 2.06304 R123 2.06721 0.00019 0.00008 0.00029 0.00037 2.06758 R124 2.07011 0.00019 0.00007 0.00003 0.00011 2.07022 R125 2.07151 0.00036 0.00056 0.00073 0.00129 2.07281 R126 2.60265 -0.00517 -0.00429 -0.00194 -0.00623 2.59642 R127 2.56411 0.00327 0.00241 0.00195 0.00437 2.56848 R128 2.75371 -0.00281 -0.00166 -0.00099 -0.00265 2.75105 R129 2.58665 -0.00090 0.00068 0.00095 0.00163 2.58828 R130 2.83335 0.00033 0.00115 0.00007 0.00122 2.83457 R131 2.76595 0.00289 0.00038 -0.00489 -0.00451 2.76144 R132 2.83812 0.00373 0.00130 -0.00106 0.00024 2.83836 R133 2.07533 0.00018 0.00033 0.00031 0.00064 2.07597 R134 2.07631 0.00025 0.00048 0.00040 0.00088 2.07719 R135 2.06656 0.00026 0.00019 0.00042 0.00061 2.06718 R136 2.93694 0.00219 0.00062 -0.00345 -0.00283 2.93411 R137 2.07232 0.00039 0.00042 0.00109 0.00150 2.07382 R138 2.07033 0.00015 0.00072 -0.00021 0.00051 2.07084 R139 2.94503 0.00217 0.00620 -0.00038 0.00582 2.95085 R140 2.07345 0.00028 0.00047 -0.00005 0.00042 2.07387 R141 2.07232 -0.00009 0.00059 0.00032 0.00091 2.07323 R142 2.38530 0.00145 -0.00052 0.00027 -0.00026 2.38504 R143 2.36806 0.00035 -0.00011 0.00211 0.00200 2.37006 R144 2.32087 0.00018 -0.00093 0.00110 0.00018 2.32105 R145 2.87613 0.00002 -0.00075 0.00085 0.00011 2.87624 R146 2.07301 0.00033 0.00036 0.00035 0.00071 2.07372 R147 2.06789 -0.00004 -0.00018 0.00004 -0.00014 2.06775 R148 2.06307 0.00001 -0.00002 -0.00006 -0.00008 2.06299 R149 1.90662 0.00015 0.00028 -0.00008 0.00020 1.90682 R150 1.90697 -0.00012 -0.00034 -0.00002 -0.00036 1.90661 R151 2.31047 -0.00048 0.00051 -0.00094 -0.00043 2.31004 R152 2.87794 -0.00004 0.00106 0.00055 0.00161 2.87955 R153 2.07081 0.00014 0.00010 0.00011 0.00022 2.07102 R154 2.06874 -0.00005 0.00016 0.00005 0.00021 2.06896 R155 2.06550 0.00003 0.00005 0.00009 0.00014 2.06565 R156 1.93191 -0.00177 -0.00176 0.00271 0.00094 1.93285 R157 1.90721 -0.00020 -0.00053 -0.00022 -0.00075 1.90647 R158 2.32151 0.00260 0.00061 0.00049 0.00110 2.32261 R159 2.86895 -0.00146 0.00280 -0.00183 0.00097 2.86993 R160 2.06368 -0.00041 0.00041 -0.00038 0.00003 2.06371 R161 2.06412 -0.00108 0.00030 -0.00044 -0.00014 2.06398 R162 2.07101 0.00032 0.00017 0.00035 0.00051 2.07152 R163 1.92694 0.00153 0.00032 0.00053 0.00085 1.92779 R164 1.91491 0.00006 -0.00063 0.00049 -0.00014 1.91477 A1 1.97451 -0.00014 -0.00090 -0.00483 -0.00572 1.96879 A2 2.00005 0.00115 -0.00082 0.00298 0.00216 2.00221 A3 2.09426 -0.00146 -0.00233 0.00153 -0.00079 2.09347 A4 1.86978 -0.00027 -0.01062 0.01045 -0.00017 1.86960 A5 1.91943 0.00044 0.00029 -0.00728 -0.00698 1.91246 A6 1.99218 -0.00022 0.00109 -0.00242 -0.00131 1.99087 A7 1.92098 -0.00015 0.00288 -0.00058 0.00231 1.92328 A8 1.84745 0.00011 0.00323 -0.00303 0.00020 1.84766 A9 1.91179 0.00006 0.00299 0.00325 0.00624 1.91803 A10 1.88368 -0.00012 -0.00467 0.00166 -0.00301 1.88067 A11 1.88406 -0.00107 0.00193 -0.00128 0.00074 1.88480 A12 1.95870 0.00177 0.00552 -0.00335 0.00223 1.96093 A13 1.86903 0.00025 -0.00133 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0.00281 0.00179 0.00457 0.34236 D414 2.37197 -0.00039 0.00195 0.00391 0.00590 2.37788 D415 1.32267 0.00325 0.02531 -0.01938 0.00591 1.32859 D416 -2.80424 0.00057 0.00654 -0.00047 0.00604 -2.79820 D417 -0.77005 -0.00017 0.00567 0.00165 0.00737 -0.76268 D418 -1.86533 -0.00504 -0.03046 0.02251 -0.00791 -1.87325 D419 0.25937 -0.00204 -0.01661 0.01165 -0.00495 0.25442 D420 2.30131 -0.00361 -0.02589 0.01908 -0.00680 2.29451 D421 2.27268 -0.00200 -0.01094 0.00357 -0.00733 2.26535 D422 -1.88581 0.00100 0.00291 -0.00729 -0.00437 -1.89017 D423 0.15613 -0.00058 -0.00636 0.00014 -0.00622 0.14991 D424 0.25566 -0.00144 -0.01064 0.00334 -0.00731 0.24835 D425 2.38036 0.00156 0.00321 -0.00752 -0.00435 2.37602 D426 -1.86089 -0.00001 -0.00606 -0.00009 -0.00620 -1.86708 D427 0.18158 0.00066 0.01279 0.00618 0.01893 0.20052 D428 -2.92710 -0.00117 -0.02272 0.00514 -0.01762 -2.94472 D429 -1.97800 -0.00057 0.00178 0.01612 0.01792 -1.96008 D430 1.19649 -0.00240 -0.03374 0.01508 -0.01863 1.17787 D431 2.32714 0.00075 0.00743 0.01034 0.01777 2.34491 D432 -0.78155 -0.00108 -0.02809 0.00931 -0.01878 -0.80033 D433 -1.45610 0.00028 -0.00343 0.00726 0.00382 -1.45228 D434 0.64955 0.00026 -0.00118 0.00581 0.00463 0.65418 D435 2.76176 0.00017 -0.00490 0.00728 0.00237 2.76413 D436 1.64358 0.00006 -0.00923 0.01290 0.00367 1.64725 D437 -2.53396 0.00005 -0.00698 0.01145 0.00448 -2.52948 D438 -0.42175 -0.00004 -0.01070 0.01292 0.00223 -0.41953 D439 -1.82255 -0.00011 0.00795 -0.00824 -0.00027 -1.82282 D440 0.28943 -0.00007 0.00785 -0.00782 0.00004 0.28947 D441 2.42060 -0.00018 0.00745 -0.00814 -0.00068 2.41992 D442 1.28099 0.00003 -0.00487 0.00337 -0.00152 1.27948 D443 -2.89021 0.00007 -0.00498 0.00379 -0.00120 -2.89142 D444 -0.75904 -0.00004 -0.00538 0.00347 -0.00192 -0.76096 D445 -2.23742 0.00002 0.00145 0.00393 0.00538 -2.23204 D446 -0.12910 -0.00009 -0.00001 0.00278 0.00278 -0.12632 D447 1.99933 0.00002 0.00192 0.00211 0.00403 2.00336 D448 0.92505 0.00004 -0.01402 0.01040 -0.00362 0.92143 D449 3.03337 -0.00007 -0.01547 0.00925 -0.00622 3.02715 D450 -1.12139 0.00004 -0.01354 0.00858 -0.00496 -1.12636 Item Value Threshold Converged? Maximum Force 0.077698 0.002500 NO RMS Force 0.008558 0.001667 NO Maximum Displacement 1.387598 0.010000 NO RMS Displacement 0.146775 0.006667 NO Predicted change in Energy=-6.086125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 00:43:35 2025, MaxMem= 4026531840 cpu: 6.8 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.617485 6.290638 18.198404 2 1 0 22.150558 5.419066 18.248165 3 6 0 21.472065 6.943542 19.504122 4 1 0 20.404942 7.147716 19.645580 5 6 0 21.990537 5.993094 20.623338 6 1 0 23.088569 5.994142 20.581754 7 1 0 21.705924 6.420742 21.588021 8 6 0 21.512876 4.586146 20.441858 9 7 0 22.115448 3.783597 19.482569 10 6 0 21.409404 2.660105 19.508099 11 1 0 21.624043 1.800873 18.890473 12 7 0 20.389389 2.658228 20.423031 13 6 0 20.461537 3.896591 21.010612 14 1 0 19.771998 4.200392 21.782376 15 6 0 22.176967 8.304317 19.605983 16 8 0 22.151044 8.967205 20.637522 17 7 0 13.176038 3.238221 26.292756 18 1 0 13.649551 3.068513 27.173153 19 6 0 13.964005 2.920193 25.103085 20 1 0 14.370180 3.834877 24.661025 21 6 0 15.104225 1.967855 25.512719 22 1 0 14.676907 1.062452 25.957545 23 1 0 15.679316 1.660982 24.634466 24 16 0 16.251698 2.665437 26.758839 25 6 0 13.145077 2.245313 23.982786 26 8 0 13.490324 2.399526 22.811481 27 7 0 12.007616 3.461102 20.016599 28 1 0 12.647864 4.224992 20.191587 29 6 0 12.245490 2.647648 18.836746 30 1 0 11.441059 2.802585 18.109242 31 6 0 13.610146 2.984472 18.213379 32 1 0 14.410351 2.704546 18.904497 33 1 0 13.725188 2.401502 17.295622 34 16 0 13.786507 4.785877 17.864654 35 6 0 12.222138 1.136041 19.149356 36 8 0 11.741677 0.341776 18.334416 37 7 0 12.831893 0.763253 20.300469 38 1 0 13.067828 1.468119 20.998748 39 6 0 12.845582 -0.637985 20.725653 40 1 0 12.943793 -1.236756 19.816640 41 6 0 14.012177 -0.962073 21.678330 42 1 0 13.870798 -0.411551 22.612624 43 1 0 13.923146 -2.028348 21.921194 44 6 0 15.378105 -0.701326 21.120469 45 7 0 15.999890 -1.587821 20.258259 46 6 0 17.176353 -1.036851 20.021768 47 1 0 17.938372 -1.480663 19.398329 48 7 0 17.395702 0.150369 20.701678 49 6 0 16.232059 0.359220 21.383495 50 1 0 16.076414 1.227310 22.004626 51 6 0 11.470201 -0.913569 21.374430 52 8 0 11.256707 -0.826085 22.586601 53 26 0 18.983812 1.287450 20.656446 54 6 0 20.773707 -0.952026 18.767257 55 6 0 20.281068 0.005906 23.485468 56 6 0 17.191854 3.591054 22.501683 57 6 0 17.632927 2.580237 17.791307 58 7 0 20.265664 -0.144573 21.038957 59 6 0 20.926352 -0.970530 20.145953 60 6 0 21.786586 -1.914538 20.848999 61 6 0 21.641669 -1.640068 22.183601 62 6 0 20.693383 -0.546859 22.287486 63 6 0 22.349836 -2.290136 23.333878 64 6 0 22.691840 -2.935670 20.231234 65 6 0 24.133587 -2.403459 19.966072 66 6 0 25.221751 -3.128204 20.804257 67 8 0 26.404453 -2.986561 20.393399 68 8 0 24.886011 -3.760812 21.841526 69 7 0 18.772366 1.725097 22.620772 70 6 0 19.384573 1.063487 23.644545 71 6 0 18.989293 1.607245 24.924807 72 6 0 18.125749 2.645172 24.654077 73 6 0 17.989920 2.695668 23.204388 74 6 0 19.481902 1.097296 26.248648 75 6 0 17.443253 3.572886 25.617556 76 6 0 18.400749 4.377290 26.510097 77 7 0 17.665892 2.818829 20.226270 78 6 0 17.039723 3.644653 21.114703 79 6 0 16.175556 4.580707 20.428745 80 6 0 16.309970 4.310370 19.084477 81 6 0 17.239697 3.190757 18.988356 82 6 0 15.308639 5.589987 21.125652 83 6 0 15.659959 4.973774 17.903935 84 6 0 15.970733 6.472954 17.767390 85 7 0 19.157203 0.867355 18.659994 86 6 0 18.507946 1.517538 17.638470 87 6 0 18.894076 0.951788 16.353881 88 6 0 19.803880 -0.038235 16.614797 89 6 0 19.940200 -0.073579 18.069287 90 6 0 18.366946 1.413898 15.027776 91 6 0 20.533799 -0.924968 15.646856 92 6 0 20.004283 -2.381034 15.545653 93 6 0 20.930258 -3.453659 16.201706 94 8 0 21.879072 -3.052256 16.930781 95 8 0 20.623660 -4.639354 15.931329 96 1 0 17.278176 1.286408 14.956024 97 1 0 18.578188 2.477632 14.848621 98 1 0 18.815587 0.845996 14.207514 99 1 0 14.681444 5.105050 21.886454 100 1 0 15.905748 6.356311 21.639019 101 1 0 14.643716 6.099822 20.424887 102 1 0 19.542846 0.002967 26.254092 103 1 0 20.488281 1.473999 26.480970 104 1 0 18.814231 1.388887 27.063212 105 1 0 22.757815 -1.536525 24.021546 106 1 0 21.674920 -2.929260 23.922430 107 1 0 23.187289 -2.900506 22.976175 108 1 0 19.013820 -2.472159 16.009399 109 1 0 19.868206 -2.665628 14.494875 110 1 0 15.615613 7.039531 18.633399 111 1 0 17.053452 6.619584 17.687601 112 1 0 15.495005 6.886404 16.869675 113 1 0 19.009694 3.725657 27.142826 114 1 0 19.079635 4.955353 25.874253 115 1 0 17.850271 5.071938 27.155470 116 1 0 24.382275 -2.472443 18.902822 117 1 0 24.210049 -1.340603 20.233328 118 1 0 20.509208 -0.452358 14.656723 119 1 0 21.586033 -1.000955 15.943330 120 1 0 22.798413 -3.769952 20.929951 121 1 0 22.271203 -3.326432 19.298267 122 1 0 17.212245 2.976320 16.873711 123 1 0 16.625160 4.317884 23.073554 124 1 0 20.705432 -0.425268 24.385450 125 1 0 21.319190 -1.691465 18.178090 126 1 0 16.001603 4.484033 16.990003 127 1 0 16.824122 4.287170 25.069140 128 6 0 20.557202 6.268093 17.318776 129 8 0 19.630695 7.072673 17.371912 130 6 0 20.654818 5.200510 16.238340 131 1 0 21.276350 5.559986 15.408467 132 1 0 21.089931 4.272191 16.620686 133 1 0 19.652559 5.000734 15.854489 134 7 0 22.843748 8.700983 18.485441 135 1 0 22.775732 8.149351 17.643274 136 1 0 23.257388 9.621075 18.468550 137 6 0 12.270913 4.274224 26.274694 138 8 0 11.918396 4.822611 25.240615 139 6 0 11.694101 4.658389 27.631768 140 1 0 10.669369 4.276495 27.703616 141 1 0 12.268484 4.270333 28.479224 142 1 0 11.644904 5.748524 27.695319 143 7 0 12.125340 1.453588 24.378480 144 1 0 11.647131 0.837399 23.716823 145 1 0 11.891873 1.393604 25.358118 146 6 0 10.812979 3.409384 20.678125 147 8 0 9.945735 2.587888 20.388902 148 6 0 10.623203 4.439534 21.777772 149 1 0 10.323340 3.931706 22.696906 150 1 0 11.521072 5.023246 21.992332 151 1 0 9.811030 5.117302 21.490253 152 7 0 10.494964 -1.221289 20.475422 153 1 0 10.670990 -0.940955 19.510478 154 1 0 9.544490 -1.127333 20.813724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0246390 0.0158722 0.0152484 Leave Link 202 at Tue Apr 1 00:43:35 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18657.6419202332 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 00:43:35 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74541 LenP2D= 215279. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.24D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1260 1228 1238 1242 1260 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 00:43:38 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 00:43:39 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.014607 -0.156489 0.001941 Rot= 0.999999 0.000548 0.000048 -0.001559 Ang= 0.19 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.049632 0.010500 -0.055169 Rot= 1.000000 0.000289 0.000797 0.000365 Ang= 0.11 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.11D-01 Max alpha theta= 9.689 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 00:43:42 2025, MaxMem= 4026531840 cpu: 56.6 elap: 3.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.75316442862 DIIS: error= 3.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.75316442862 IErMin= 1 ErrMin= 3.07D-03 ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-02 BMatP= 2.33D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.899 Goal= None Shift= 0.000 GapD= 85.899 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.01D-04 MaxDP=2.73D-02 OVMax= 4.99D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.01D-04 CP: 1.00D+00 E= -4819.79122400779 Delta-E= -0.038059579172 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79122400779 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-03 BMatP= 2.33D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: 0.594D-01 0.941D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.585D-01 0.942D+00 Gap= 0.000 Goal= None Shift= 0.000 RMSDP=6.65D-04 MaxDP=1.61D-01 DE=-3.81D-02 OVMax= 6.04D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 6.61D-04 CP: 9.98D-01 6.63D-01 E= -4819.01235796863 Delta-E= 0.778866039160 Rises=F Damp=F DIIS: error= 2.90D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79122400779 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 2.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-01 BMatP= 2.55D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.974D+00 0.265D-01 Coeff: 0.000D+00 0.974D+00 0.265D-01 Gap= 0.000 Goal= None Shift= 0.000 RMSDP=5.42D-04 MaxDP=1.31D-01 DE= 7.79D-01 OVMax= 5.56D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 3.55D-04 CP: 9.99D-01 6.36D-01 3.80D-01 E= -4819.55314111178 Delta-E= -0.540783143151 Rises=F Damp=F DIIS: error= 2.19D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79122400779 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-01 BMatP= 2.55D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.000D+00 0.951D+00 0.125D-01 0.367D-01 Coeff: 0.000D+00 0.951D+00 0.125D-01 0.367D-01 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=7.07D-02 DE=-5.41D-01 OVMax= 4.17D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.69D-04 CP: 9.99D-01 7.28D-01 5.15D-01 7.72D-02 E= -4819.57975966861 Delta-E= -0.026618556825 Rises=F Damp=F DIIS: error= 2.06D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79122400779 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 2.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-01 BMatP= 2.55D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.000D+00 0.930D+00 0.000D+00 0.206D-01 0.492D-01 Coeff: 0.000D+00 0.930D+00 0.000D+00 0.206D-01 0.492D-01 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=6.80D-02 DE=-2.66D-02 OVMax= 2.66D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 5.05D-05 CP: 1.00D+00 8.51D-01 1.50D-01 3.45D-01 3.63D-01 E= -4819.76627199993 Delta-E= -0.186512331322 Rises=F Damp=F DIIS: error= 8.04D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.79122400779 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 8.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-02 BMatP= 2.55D-03 IDIUse=3 WtCom= 1.00D-01 WtEn= 9.00D-01 Coeff-Com: -0.374D-01 0.702D+00 0.426D-02-0.865D-01-0.291D-01 0.446D+00 Coeff-En: 0.000D+00 0.808D+00 0.000D+00 0.000D+00 0.000D+00 0.192D+00 Coeff: -0.375D-02 0.797D+00 0.427D-03-0.867D-02-0.292D-02 0.218D+00 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=3.16D-02 DE=-1.87D-01 OVMax= 1.89D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 3.62D-05 CP: 1.00D+00 9.58D-01 1.40D-01 -4.61D-02 6.13D-01 CP: -9.66D-02 E= -4819.78104381291 Delta-E= -0.014771812981 Rises=F Damp=F DIIS: error= 4.10D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -4819.79122400779 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 4.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-03 BMatP= 2.55D-03 IDIUse=3 WtCom= 1.35D-01 WtEn= 8.65D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.378D-01 0.576D+00 0.906D-02-0.362D-01-0.906D-01 0.341D+00 Coeff-Com: 0.239D+00 Coeff-En: 0.000D+00 0.752D+00 0.000D+00 0.000D+00 0.000D+00 0.145D+00 Coeff-En: 0.104D+00 Coeff: -0.511D-02 0.728D+00 0.122D-02-0.489D-02-0.122D-01 0.171D+00 Coeff: 0.122D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=2.82D-02 DE=-1.48D-02 OVMax= 1.60D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 1.02D+00 1.57D-02 9.96D-02 2.98D-02 CP: 7.02D-01 4.82D-01 E= -4819.79277322876 Delta-E= -0.011729415848 Rises=F Damp=F DIIS: error= 9.43D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79277322876 IErMin= 8 ErrMin= 9.43D-04 ErrMax= 9.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-04 BMatP= 2.55D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.43D-03 EnCoef did 5 forward-backward iterations Coeff-Com: -0.334D-01 0.461D+00 0.561D-02-0.774D-02-0.237D-01 0.125D+00 Coeff-Com: 0.158D+00 0.315D+00 Coeff-En: 0.000D+00 0.172D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.164D+00 0.664D+00 Coeff: -0.331D-01 0.459D+00 0.556D-02-0.767D-02-0.235D-01 0.124D+00 Coeff: 0.158D+00 0.318D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=7.25D-03 DE=-1.17D-02 OVMax= 4.18D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 1.00D+00 1.03D+00 4.03D-02 6.88D-02 1.65D-01 CP: 3.07D-01 2.55D-01 3.25D-01 E= -4819.79370566280 Delta-E= -0.000932434046 Rises=F Damp=F DIIS: error= 3.87D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.79370566280 IErMin= 9 ErrMin= 3.87D-04 ErrMax= 3.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 8.59D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03 Coeff-Com: -0.176D-01 0.218D+00 0.395D-02-0.655D-02-0.144D-01 0.457D-01 Coeff-Com: 0.975D-01 0.270D+00 0.403D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.177D+00 0.823D+00 Coeff: -0.175D-01 0.217D+00 0.393D-02-0.652D-02-0.143D-01 0.456D-01 Coeff: 0.971D-01 0.269D+00 0.405D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=2.22D-03 DE=-9.32D-04 OVMax= 9.35D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 7.09D-06 CP: 1.00D+00 1.04D+00 3.46D-02 5.70D-02 1.50D-01 CP: 3.71D-01 3.70D-01 5.85D-01 5.22D-01 E= -4819.79384912851 Delta-E= -0.000143465710 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79384912851 IErMin=10 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: -0.585D-02 0.629D-01 0.170D-02-0.297D-02-0.774D-02 0.108D-01 Coeff-Com: 0.466D-01 0.135D+00 0.333D+00 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.193D+00 0.807D+00 Coeff: -0.584D-02 0.628D-01 0.170D-02-0.297D-02-0.773D-02 0.108D-01 Coeff: 0.465D-01 0.135D+00 0.332D+00 0.427D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=8.18D-04 DE=-1.43D-04 OVMax= 3.62D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 1.00D+00 1.04D+00 3.35D-02 5.55D-02 1.45D-01 CP: 3.55D-01 3.79D-01 5.56D-01 7.32D-01 5.77D-01 E= -4819.79387107672 Delta-E= -0.000021948203 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79387107672 IErMin=11 ErrMin= 7.19D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-06 BMatP= 2.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.601D-02 0.423D-03 0.286D-04-0.197D-02-0.452D-03 Coeff-Com: 0.164D-01 0.457D-01 0.158D+00 0.313D+00 0.463D+00 Coeff: -0.109D-02 0.601D-02 0.423D-03 0.286D-04-0.197D-02-0.452D-03 Coeff: 0.164D-01 0.457D-01 0.158D+00 0.313D+00 0.463D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=4.69D-04 DE=-2.19D-05 OVMax= 1.74D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.04D+00 3.48D-02 5.64D-02 1.51D-01 CP: 3.54D-01 3.74D-01 6.00D-01 7.83D-01 7.77D-01 CP: 8.67D-01 E= -4819.79387797451 Delta-E= -0.000006897797 Rises=F Damp=F DIIS: error= 4.44D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79387797451 IErMin=12 ErrMin= 4.44D-05 ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 6.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.791D-03-0.135D-01-0.778D-04 0.168D-03 0.405D-03 0.711D-03 Coeff-Com: -0.171D-02-0.485D-02 0.225D-01 0.130D+00 0.342D+00 0.524D+00 Coeff: 0.791D-03-0.135D-01-0.778D-04 0.168D-03 0.405D-03 0.711D-03 Coeff: -0.171D-02-0.485D-02 0.225D-01 0.130D+00 0.342D+00 0.524D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=5.12D-04 DE=-6.90D-06 OVMax= 8.65D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 9.67D-07 CP: 1.00D+00 1.04D+00 3.55D-02 5.69D-02 1.53D-01 CP: 3.54D-01 3.73D-01 6.19D-01 8.32D-01 8.24D-01 CP: 1.16D+00 9.88D-01 E= -4819.79387952900 Delta-E= -0.000001554483 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79387952900 IErMin=13 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.886D-03-0.120D-01-0.136D-03-0.899D-04 0.442D-03 0.217D-02 Coeff-Com: -0.606D-02-0.165D-01-0.357D-01 0.219D-01 0.143D+00 0.392D+00 Coeff-Com: 0.511D+00 Coeff: 0.886D-03-0.120D-01-0.136D-03-0.899D-04 0.442D-03 0.217D-02 Coeff: -0.606D-02-0.165D-01-0.357D-01 0.219D-01 0.143D+00 0.392D+00 Coeff: 0.511D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=3.55D-04 DE=-1.55D-06 OVMax= 9.55D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 5.88D-07 CP: 1.00D+00 1.04D+00 3.50D-02 5.63D-02 1.50D-01 CP: 3.56D-01 3.76D-01 6.43D-01 8.65D-01 9.01D-01 CP: 1.34D+00 1.42D+00 8.29D-01 E= -4819.79388052073 Delta-E= -0.000000991738 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79388052073 IErMin=14 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 3.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-03-0.270D-02-0.120D-03 0.191D-03 0.559D-03 0.349D-04 Coeff-Com: -0.340D-02-0.749D-02-0.428D-01-0.424D-01-0.761D-01-0.408D-01 Coeff-Com: 0.457D+00 0.757D+00 Coeff: 0.305D-03-0.270D-02-0.120D-03 0.191D-03 0.559D-03 0.349D-04 Coeff: -0.340D-02-0.749D-02-0.428D-01-0.424D-01-0.761D-01-0.408D-01 Coeff: 0.457D+00 0.757D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=5.27D-04 DE=-9.92D-07 OVMax= 1.27D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 4.24D-07 CP: 1.00D+00 1.04D+00 3.55D-02 5.65D-02 1.52D-01 CP: 3.54D-01 3.72D-01 6.74D-01 9.12D-01 9.79D-01 CP: 1.58D+00 1.80D+00 1.44D+00 1.03D+00 E= -4819.79388112334 Delta-E= -0.000000602609 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.79388112334 IErMin=14 ErrMin= 1.64D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-03 0.458D-02 0.130D-05-0.124D-04-0.743D-04-0.657D-03 Coeff-Com: 0.276D-03 0.263D-02-0.274D-01-0.550D-01-0.162D+00-0.294D+00 Coeff-Com: 0.214D+00 0.761D+00 0.558D+00 Coeff: -0.210D-03 0.458D-02 0.130D-05-0.124D-04-0.743D-04-0.657D-03 Coeff: 0.276D-03 0.263D-02-0.274D-01-0.550D-01-0.162D+00-0.294D+00 Coeff: 0.214D+00 0.761D+00 0.558D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=4.32D-04 DE=-6.03D-07 OVMax= 8.58D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 2.67D-07 CP: 1.00D+00 1.04D+00 3.53D-02 5.63D-02 1.51D-01 CP: 3.54D-01 3.73D-01 6.96D-01 9.46D-01 1.04D+00 CP: 1.79D+00 2.12D+00 1.80D+00 1.65D+00 9.73D-01 E= -4819.79388156037 Delta-E= -0.000000437027 Rises=F Damp=F DIIS: error= 7.85D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79388156037 IErMin=16 ErrMin= 7.85D-06 ErrMax= 7.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-08 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-03 0.386D-02 0.117D-04 0.128D-03-0.124D-03-0.178D-02 Coeff-Com: 0.202D-02 0.538D-02-0.713D-02-0.229D-01-0.830D-01-0.191D+00 Coeff-Com: 0.200D-01 0.302D+00 0.347D+00 0.626D+00 Coeff: -0.227D-03 0.386D-02 0.117D-04 0.128D-03-0.124D-03-0.178D-02 Coeff: 0.202D-02 0.538D-02-0.713D-02-0.229D-01-0.830D-01-0.191D+00 Coeff: 0.200D-01 0.302D+00 0.347D+00 0.626D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=1.87D-04 DE=-4.37D-07 OVMax= 4.02D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.04D+00 3.54D-02 5.62D-02 1.52D-01 CP: 3.54D-01 3.72D-01 7.06D-01 9.61D-01 1.06D+00 CP: 1.87D+00 2.27D+00 2.00D+00 1.87D+00 1.33D+00 CP: 1.22D+00 E= -4819.79388161018 Delta-E= -0.000000049811 Rises=F Damp=F DIIS: error= 9.64D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79388161018 IErMin=16 ErrMin= 7.85D-06 ErrMax= 9.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-08 BMatP= 5.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-04 0.130D-02 0.191D-05 0.142D-03-0.604D-04-0.189D-02 Coeff-Com: 0.161D-02 0.378D-02 0.409D-03-0.939D-03-0.103D-01-0.457D-01 Coeff-Com: -0.407D-01 0.957D-02 0.525D-01 0.403D+00 0.627D+00 Coeff: -0.925D-04 0.130D-02 0.191D-05 0.142D-03-0.604D-04-0.189D-02 Coeff: 0.161D-02 0.378D-02 0.409D-03-0.939D-03-0.103D-01-0.457D-01 Coeff: -0.407D-01 0.957D-02 0.525D-01 0.403D+00 0.627D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=1.18D-04 DE=-4.98D-08 OVMax= 2.22D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.04D+00 3.54D-02 5.60D-02 1.51D-01 CP: 3.53D-01 3.72D-01 7.11D-01 9.64D-01 1.07D+00 CP: 1.91D+00 2.32D+00 2.09D+00 2.03D+00 1.51D+00 CP: 1.70D+00 1.17D+00 E= -4819.79388167735 Delta-E= -0.000000067164 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79388167735 IErMin=18 ErrMin= 4.78D-06 ErrMax= 4.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 5.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-04-0.815D-03-0.149D-04 0.120D-03 0.286D-04-0.138D-02 Coeff-Com: 0.633D-03 0.117D-02 0.278D-02 0.101D-01 0.319D-01 0.573D-01 Coeff-Com: -0.490D-01-0.139D+00-0.142D+00 0.399D-01 0.569D+00 0.620D+00 Coeff: 0.335D-04-0.815D-03-0.149D-04 0.120D-03 0.286D-04-0.138D-02 Coeff: 0.633D-03 0.117D-02 0.278D-02 0.101D-01 0.319D-01 0.573D-01 Coeff: -0.490D-01-0.139D+00-0.142D+00 0.399D-01 0.569D+00 0.620D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=1.05D-04 DE=-6.72D-08 OVMax= 2.20D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 7.16D-08 CP: 1.00D+00 1.04D+00 3.54D-02 5.59D-02 1.51D-01 CP: 3.53D-01 3.72D-01 7.15D-01 9.68D-01 1.08D+00 CP: 1.94D+00 2.37D+00 2.16D+00 2.18D+00 1.73D+00 CP: 2.12D+00 1.85D+00 9.72D-01 E= -4819.79388170614 Delta-E= -0.000000028798 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79388170614 IErMin=19 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.700D-04-0.126D-02-0.256D-04 0.887D-04 0.649D-04-0.574D-03 Coeff-Com: -0.148D-03-0.545D-03 0.102D-02 0.816D-02 0.289D-01 0.702D-01 Coeff-Com: -0.179D-01-0.105D+00-0.139D+00-0.169D+00 0.147D+00 0.513D+00 Coeff-Com: 0.665D+00 Coeff: 0.700D-04-0.126D-02-0.256D-04 0.887D-04 0.649D-04-0.574D-03 Coeff: -0.148D-03-0.545D-03 0.102D-02 0.816D-02 0.289D-01 0.702D-01 Coeff: -0.179D-01-0.105D+00-0.139D+00-0.169D+00 0.147D+00 0.513D+00 Coeff: 0.665D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=6.65D-05 DE=-2.88D-08 OVMax= 1.60D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 5.02D-08 CP: 1.00D+00 1.04D+00 3.54D-02 5.60D-02 1.52D-01 CP: 3.53D-01 3.71D-01 7.16D-01 9.70D-01 1.08D+00 CP: 1.96D+00 2.39D+00 2.21D+00 2.27D+00 1.89D+00 CP: 2.48D+00 2.25D+00 1.60D+00 1.09D+00 E= -4819.79388171216 Delta-E= -0.000000006017 Rises=F Damp=F DIIS: error= 3.34D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79388171216 IErMin=19 ErrMin= 2.53D-06 ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-09 BMatP= 6.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-04-0.733D-03-0.136D-04 0.376D-05 0.619D-04-0.287D-04 Coeff-Com: -0.494D-03-0.669D-03-0.110D-02 0.239D-02 0.994D-02 0.368D-01 Coeff-Com: 0.805D-02-0.241D-01-0.590D-01-0.177D+00-0.169D+00 0.126D+00 Coeff-Com: 0.628D+00 0.622D+00 Coeff: 0.479D-04-0.733D-03-0.136D-04 0.376D-05 0.619D-04-0.287D-04 Coeff: -0.494D-03-0.669D-03-0.110D-02 0.239D-02 0.994D-02 0.368D-01 Coeff: 0.805D-02-0.241D-01-0.590D-01-0.177D+00-0.169D+00 0.126D+00 Coeff: 0.628D+00 0.622D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=6.96D-05 DE=-6.02D-09 OVMax= 1.39D-04 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79388172387 Delta-E= -0.000000011703 Rises=F Damp=F DIIS: error= 8.66D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79388172387 IErMin=20 ErrMin= 8.66D-07 ErrMax= 8.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-10 BMatP= 6.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-05 0.873D-04-0.130D-04 0.601D-05 0.141D-03-0.242D-03 Coeff-Com: -0.118D-03-0.185D-02-0.243D-02-0.845D-02-0.595D-02 0.152D-01 Coeff-Com: 0.395D-01 0.269D-01-0.639D-01-0.222D+00-0.178D+00 0.214D+00 Coeff-Com: 0.528D+00 0.658D+00 Coeff: 0.169D-05 0.873D-04-0.130D-04 0.601D-05 0.141D-03-0.242D-03 Coeff: -0.118D-03-0.185D-02-0.243D-02-0.845D-02-0.595D-02 0.152D-01 Coeff: 0.395D-01 0.269D-01-0.639D-01-0.222D+00-0.178D+00 0.214D+00 Coeff: 0.528D+00 0.658D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=4.69D-05 DE=-1.17D-08 OVMax= 8.72D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 E= -4819.79388172600 Delta-E= -0.000000002139 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79388172600 IErMin=20 ErrMin= 6.06D-07 ErrMax= 6.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 9.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-05 0.140D-03-0.149D-05 0.104D-03-0.454D-04-0.374D-04 Coeff-Com: -0.865D-03-0.160D-02-0.702D-02-0.900D-02 0.702D-02 0.270D-01 Coeff-Com: 0.309D-01-0.498D-02-0.102D+00-0.152D+00-0.207D-02 0.220D+00 Coeff-Com: 0.419D+00 0.576D+00 Coeff: -0.406D-05 0.140D-03-0.149D-05 0.104D-03-0.454D-04-0.374D-04 Coeff: -0.865D-03-0.160D-02-0.702D-02-0.900D-02 0.702D-02 0.270D-01 Coeff: 0.309D-01-0.498D-02-0.102D+00-0.152D+00-0.207D-02 0.220D+00 Coeff: 0.419D+00 0.576D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=1.08D-05 DE=-2.14D-09 OVMax= 2.62D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 1.00D+00 1.23D+00 E= -4819.79388172631 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79388172631 IErMin=20 ErrMin= 4.20D-07 ErrMax= 4.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 3.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-05 0.819D-04 0.670D-04-0.531D-05-0.412D-05-0.213D-03 Coeff-Com: -0.623D-03-0.382D-02-0.536D-02 0.147D-02 0.103D-01 0.195D-01 Coeff-Com: 0.100D-01-0.201D-01-0.767D-01-0.524D-01 0.540D-01 0.126D+00 Coeff-Com: 0.447D+00 0.492D+00 Coeff: -0.330D-05 0.819D-04 0.670D-04-0.531D-05-0.412D-05-0.213D-03 Coeff: -0.623D-03-0.382D-02-0.536D-02 0.147D-02 0.103D-01 0.195D-01 Coeff: 0.100D-01-0.201D-01-0.767D-01-0.524D-01 0.540D-01 0.126D+00 Coeff: 0.447D+00 0.492D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=3.38D-06 DE=-3.06D-10 OVMax= 1.37D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.31D+00 1.17D+00 E= -4819.79388172539 Delta-E= 0.000000000920 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79388172631 IErMin=20 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-05 0.133D-04 0.161D-04 0.125D-04 0.212D-03 0.392D-03 Coeff-Com: 0.327D-04 0.125D-03-0.186D-02-0.483D-02 0.368D-02 0.108D-01 Coeff-Com: 0.303D-01-0.371D-02-0.464D-01-0.526D-01-0.748D-01 0.193D+00 Coeff-Com: 0.365D+00 0.581D+00 Coeff: -0.778D-05 0.133D-04 0.161D-04 0.125D-04 0.212D-03 0.392D-03 Coeff: 0.327D-04 0.125D-03-0.186D-02-0.483D-02 0.368D-02 0.108D-01 Coeff: 0.303D-01-0.371D-02-0.464D-01-0.526D-01-0.748D-01 0.193D+00 Coeff: 0.365D+00 0.581D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.71D-06 DE= 9.20D-10 OVMax= 6.87D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 6.65D-09 CP: 1.00D+00 1.37D+00 1.24D+00 7.10D-01 E= -4819.79388172633 Delta-E= -0.000000000939 Rises=F Damp=F DIIS: error= 9.11D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79388172633 IErMin=20 ErrMin= 9.11D-08 ErrMax= 9.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-12 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-04 0.875D-05 0.225D-04 0.205D-03 0.417D-03 0.629D-03 Coeff-Com: 0.108D-02-0.138D-02-0.589D-02-0.226D-03 0.427D-02 0.251D-01 Coeff-Com: 0.112D-01-0.198D-01-0.468D-01-0.962D-01 0.401D-01 0.135D+00 Coeff-Com: 0.476D+00 0.476D+00 Coeff: -0.161D-04 0.875D-05 0.225D-04 0.205D-03 0.417D-03 0.629D-03 Coeff: 0.108D-02-0.138D-02-0.589D-02-0.226D-03 0.427D-02 0.251D-01 Coeff: 0.112D-01-0.198D-01-0.468D-01-0.962D-01 0.401D-01 0.135D+00 Coeff: 0.476D+00 0.476D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.81D-09 MaxDP=1.38D-06 DE=-9.39D-10 OVMax= 6.68D-06 Cycle 26 Pass 1 IDiag 1: RMSU= 3.06D-09 CP: 1.00D+00 1.40D+00 1.37D+00 1.08D+00 9.33D-01 E= -4819.79388172630 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79388172633 IErMin=20 ErrMin= 8.12D-08 ErrMax= 8.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 9.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.114D-04 0.688D-04 0.232D-03 0.403D-03 0.788D-03 Coeff-Com: -0.274D-03-0.321D-02-0.427D-03 0.109D-03 0.991D-02 0.601D-02 Coeff-Com: -0.270D-02-0.219D-01-0.445D-01 0.745D-02-0.535D-02 0.237D+00 Coeff-Com: 0.426D+00 0.391D+00 Coeff: -0.101D-04 0.114D-04 0.688D-04 0.232D-03 0.403D-03 0.788D-03 Coeff: -0.274D-03-0.321D-02-0.427D-03 0.109D-03 0.991D-02 0.601D-02 Coeff: -0.270D-02-0.219D-01-0.445D-01 0.745D-02-0.535D-02 0.237D+00 Coeff: 0.426D+00 0.391D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=5.51D-07 DE= 3.27D-11 OVMax= 4.21D-06 SCF Done: E(RB3LYP) = -4819.79388173 A.U. after 26 cycles NFock= 26 Conv=0.38D-08 -V/T= 2.0168 KE= 4.740361568423D+03 PE=-4.868411541768D+04 EE= 2.046631804729D+04 Leave Link 502 at Tue Apr 1 00:54:16 2025, MaxMem= 4026531840 cpu: 11371.6 elap: 633.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 00:54:16 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74541 LenP2D= 215279. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 00:54:16 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 00:54:17 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 00:55:35 2025, MaxMem= 4026531840 cpu: 1414.2 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.67238855D+01 2.82523206D+00-7.30776882D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000454891 0.001366297 -0.001312348 2 1 -0.000273933 -0.001783858 0.000238084 3 6 -0.000647074 0.000117111 -0.002040815 4 1 0.000192206 -0.000428977 0.001198813 5 6 0.001762500 -0.000141277 -0.000053081 6 1 -0.000034058 0.000374557 0.000790694 7 1 -0.000918433 -0.000220254 -0.000041721 8 6 -0.000306803 -0.000568024 0.000306851 9 7 0.000176359 -0.000437659 -0.000318843 10 6 -0.000963888 -0.000248911 0.000267813 11 1 0.000158325 0.000106186 -0.000086928 12 7 0.000720154 0.000169845 -0.001095156 13 6 -0.000271427 0.000703091 0.000874067 14 1 -0.000052443 -0.000093702 0.000179227 15 6 0.000450398 0.000421675 -0.000799420 16 8 -0.000792205 0.000099452 0.000342121 17 7 -0.002068973 0.000120468 -0.000595430 18 1 0.000311004 0.000105057 -0.000116251 19 6 -0.001093241 -0.000706248 0.001465801 20 1 -0.000152577 0.000062292 -0.000408881 21 6 -0.001065165 -0.001949412 0.000454868 22 1 0.000120460 -0.000307325 -0.000307813 23 1 0.000061403 0.000791856 0.000323279 24 16 0.000423507 -0.000353862 -0.000936090 25 6 -0.002573779 0.000481508 0.000158431 26 8 0.001595043 -0.000052723 -0.001678869 27 7 -0.001131683 0.000121937 0.001084304 28 1 0.000274125 -0.000434420 0.000379801 29 6 -0.000268521 -0.000211519 0.000157144 30 1 0.000044356 -0.000547234 -0.000058926 31 6 -0.000067464 0.000503372 0.000130734 32 1 -0.000014687 -0.000230415 -0.000148929 33 1 -0.000022618 0.000156157 0.000020875 34 16 0.000290439 -0.000018004 -0.000417015 35 6 0.002068460 0.000063922 -0.000245155 36 8 -0.000887458 -0.000135572 0.000304327 37 7 -0.001634625 0.000918147 -0.000099757 38 1 0.000115690 0.000001717 0.000973200 39 6 0.000943743 -0.000459447 0.000036962 40 1 -0.000008227 -0.000331260 0.000080390 41 6 -0.000176150 0.000096322 0.000043075 42 1 -0.000496833 0.000573393 0.000021731 43 1 -0.000021773 -0.000069999 0.000509678 44 6 0.000881952 -0.000045239 -0.000332307 45 7 -0.000561833 -0.000431830 -0.001622803 46 6 -0.000959914 0.000218670 0.001421711 47 1 0.000320990 -0.000062972 -0.000343747 48 7 0.000162501 0.000539336 -0.001785117 49 6 -0.000254061 0.000620743 0.001698758 50 1 -0.000355046 -0.000520269 -0.000355405 51 6 -0.000578496 0.001130783 0.000480475 52 8 0.000194087 0.000976924 0.000752836 53 26 0.001285217 -0.003307502 0.001495642 54 6 -0.000801340 0.001052062 0.002096011 55 6 -0.000249932 0.000223928 0.000194973 56 6 0.000112303 0.000672431 -0.000495158 57 6 0.000154928 -0.000302770 -0.000148053 58 7 -0.001960901 0.001827253 -0.001360613 59 6 -0.000969679 -0.000888613 -0.000696141 60 6 0.000297090 -0.000436156 0.000100115 61 6 0.000533909 0.001710574 0.001423348 62 6 0.001437617 -0.000877840 0.001167542 63 6 -0.000259728 0.000486826 0.000383170 64 6 -0.000381946 -0.001017713 0.000143668 65 6 0.000412958 0.000588835 0.001059048 66 6 -0.000146216 0.000019013 0.001166688 67 8 -0.000807439 -0.000168065 0.000049013 68 8 0.001293865 0.000079597 -0.001043499 69 7 0.000256229 0.000093316 -0.000260632 70 6 -0.000871912 0.000223931 -0.000378607 71 6 0.001126149 0.000903246 0.000684432 72 6 0.000295714 -0.000562823 0.000644763 73 6 0.001201029 0.000258607 0.000327083 74 6 0.000090915 0.000123564 0.000041956 75 6 0.000918007 -0.000050879 0.000232038 76 6 0.000050760 0.000033802 -0.000329806 77 7 0.000222092 0.001038452 0.000052340 78 6 -0.000497484 -0.000425785 -0.000382002 79 6 0.000519140 0.000576006 0.000111396 80 6 -0.000755306 -0.000255702 -0.000233052 81 6 0.000398510 0.000448717 0.000159765 82 6 -0.000162533 -0.000146059 0.000167219 83 6 0.000668693 -0.000153346 0.000162948 84 6 -0.000330953 0.000125882 0.000474867 85 7 -0.000351691 0.000296587 0.000756993 86 6 -0.000344094 -0.000380579 -0.000066814 87 6 0.000357970 0.000509055 -0.000091476 88 6 -0.001256355 0.000070556 -0.000923244 89 6 0.000081358 0.000508447 0.000674375 90 6 0.000159621 0.000070797 -0.000110081 91 6 0.000725817 0.000083988 0.000201799 92 6 -0.000707446 0.000510105 -0.000535242 93 6 -0.000057100 -0.003262784 -0.001460299 94 8 0.001007270 -0.001375749 -0.000801263 95 8 0.000100304 0.001545596 0.000331673 96 1 0.000026184 -0.000039452 0.000029874 97 1 -0.000060463 -0.000049685 -0.000031528 98 1 0.000071917 -0.000021313 0.000036353 99 1 0.000156093 -0.000239643 -0.000208809 100 1 -0.000051054 0.000137228 -0.000113361 101 1 0.000045016 0.000020881 -0.000038197 102 1 -0.000023299 0.000033332 -0.000084846 103 1 -0.000023076 -0.000021724 0.000067356 104 1 -0.000027025 -0.000008550 -0.000024829 105 1 -0.000493610 0.000061844 0.000243709 106 1 -0.000140808 -0.000217452 -0.000205815 107 1 0.000265938 -0.000247552 -0.000185692 108 1 -0.000014100 -0.000067197 0.000002522 109 1 -0.000090184 0.000005625 0.000257272 110 1 -0.000057672 -0.000027489 -0.000104905 111 1 0.000183817 -0.000274066 -0.000585092 112 1 0.000227632 -0.000040094 0.000059253 113 1 0.000064058 -0.000040786 0.000020374 114 1 0.000135093 0.000115755 0.000090645 115 1 -0.000065669 -0.000132392 -0.000182899 116 1 0.000167413 -0.000680623 -0.000033505 117 1 -0.000236729 0.000273238 -0.000979363 118 1 -0.000343826 0.000059369 0.000181060 119 1 0.000111730 0.000198659 -0.000079894 120 1 -0.000811813 -0.000687264 -0.000484501 121 1 0.000481877 0.001664622 -0.000518754 122 1 0.000023020 -0.000044108 0.000018525 123 1 0.000035266 -0.000222143 -0.000282766 124 1 -0.000005320 0.000080023 -0.000015950 125 1 0.000710109 0.000104542 -0.000339446 126 1 0.000281900 0.000464589 -0.000048240 127 1 0.000241257 -0.000035043 -0.000129480 128 6 0.000603319 0.001022314 0.000890089 129 8 -0.000552154 0.000022744 0.000211375 130 6 -0.000087565 0.000091286 -0.000261807 131 1 0.000181445 -0.000215267 0.000017688 132 1 0.000123770 0.000047545 -0.000014159 133 1 -0.000070630 0.000264359 -0.000152598 134 7 0.000220978 -0.000313695 0.000377819 135 1 -0.000152547 -0.000074920 -0.000098160 136 1 0.000060871 -0.000115446 0.000119601 137 6 0.001037876 0.000741875 0.000010558 138 8 -0.001013644 -0.000051498 -0.001265505 139 6 -0.000266663 -0.000334264 0.000089130 140 1 -0.000089096 0.000104946 0.000129600 141 1 -0.000044584 -0.000034037 -0.000029736 142 1 0.000047124 -0.000024645 -0.000063823 143 7 -0.001489154 -0.000105627 -0.000253837 144 1 0.003958729 -0.000930791 -0.000047320 145 1 0.000426815 -0.000244463 0.000250298 146 6 0.000286371 0.000167159 -0.001521684 147 8 0.000043254 -0.000061075 0.000514357 148 6 0.000306592 0.000005672 0.000632175 149 1 -0.000045626 -0.000380508 0.000739542 150 1 0.000433412 0.000372331 0.000066784 151 1 0.000191579 -0.000148316 0.000028318 152 7 0.000118428 -0.000065194 -0.000562336 153 1 -0.000133325 -0.000422098 -0.000631164 154 1 0.000165909 0.000039269 0.000013604 ------------------------------------------------------------------- Cartesian Forces: Max 0.003958729 RMS 0.000683518 Leave Link 716 at Tue Apr 1 00:55:35 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022019282 RMS 0.002072671 Search for a local minimum. Step number 10 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20727D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 DE= -6.69D-04 DEPred=-6.09D-03 R= 1.10D-01 Trust test= 1.10D-01 RLast= 5.32D-01 DXMaxT set to 8.92D-02 ITU= 0 -1 1 0 -1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00230 0.00230 0.00233 0.00242 Eigenvalues --- 0.00243 0.00251 0.00253 0.00266 0.00268 Eigenvalues --- 0.00277 0.00299 0.00364 0.00430 0.00437 Eigenvalues --- 0.00444 0.00462 0.00494 0.00529 0.00533 Eigenvalues --- 0.00618 0.00732 0.00766 0.00774 0.00779 Eigenvalues --- 0.00787 0.00789 0.00791 0.00898 0.00917 Eigenvalues --- 0.00946 0.00959 0.01030 0.01051 0.01075 Eigenvalues --- 0.01083 0.01101 0.01143 0.01179 0.01216 Eigenvalues --- 0.01289 0.01319 0.01336 0.01351 0.01366 Eigenvalues --- 0.01392 0.01410 0.01416 0.01443 0.01470 Eigenvalues --- 0.01510 0.01530 0.01549 0.01575 0.01599 Eigenvalues --- 0.01618 0.01670 0.01694 0.01733 0.01802 Eigenvalues --- 0.01851 0.01892 0.01898 0.01924 0.01927 Eigenvalues --- 0.01944 0.01972 0.01980 0.01996 0.02008 Eigenvalues --- 0.02012 0.02026 0.02044 0.02062 0.02080 Eigenvalues --- 0.02097 0.02104 0.02151 0.02172 0.02180 Eigenvalues --- 0.02189 0.02199 0.02217 0.02220 0.02224 Eigenvalues --- 0.02238 0.02245 0.02254 0.02337 0.02374 Eigenvalues --- 0.02393 0.02397 0.02554 0.02566 0.02627 Eigenvalues --- 0.02891 0.02943 0.03132 0.03232 0.03672 Eigenvalues --- 0.03712 0.03809 0.03887 0.03964 0.04082 Eigenvalues --- 0.04143 0.04236 0.04264 0.04348 0.04399 Eigenvalues --- 0.04573 0.04655 0.04696 0.04916 0.05087 Eigenvalues --- 0.05130 0.05145 0.05213 0.05235 0.05333 Eigenvalues --- 0.05359 0.05398 0.05426 0.05445 0.05506 Eigenvalues --- 0.05520 0.05552 0.05593 0.05657 0.05691 Eigenvalues --- 0.05732 0.05775 0.05986 0.06148 0.06256 Eigenvalues --- 0.06275 0.06443 0.06866 0.06868 0.07055 Eigenvalues --- 0.07087 0.07094 0.07100 0.07116 0.07126 Eigenvalues --- 0.07177 0.07202 0.07240 0.07271 0.07417 Eigenvalues --- 0.07477 0.07527 0.07741 0.08238 0.08499 Eigenvalues --- 0.08938 0.09280 0.09389 0.09424 0.09528 Eigenvalues --- 0.09684 0.09712 0.09760 0.10606 0.10809 Eigenvalues --- 0.11234 0.11611 0.11955 0.12404 0.12507 Eigenvalues --- 0.12833 0.12884 0.12925 0.13063 0.13116 Eigenvalues --- 0.13365 0.13900 0.14044 0.14481 0.14920 Eigenvalues --- 0.15549 0.15617 0.15689 0.15881 0.15976 Eigenvalues --- 0.15982 0.15994 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16011 0.16027 0.16049 0.16230 0.16325 Eigenvalues --- 0.16665 0.16890 0.17179 0.17238 0.17362 Eigenvalues --- 0.17927 0.18378 0.18923 0.19088 0.19181 Eigenvalues --- 0.19211 0.19405 0.19668 0.19900 0.20196 Eigenvalues --- 0.20334 0.21082 0.21174 0.21471 0.21531 Eigenvalues --- 0.21769 0.21962 0.22004 0.22089 0.22414 Eigenvalues --- 0.22550 0.22644 0.22744 0.22968 0.23069 Eigenvalues --- 0.23325 0.23371 0.23583 0.23686 0.23756 Eigenvalues --- 0.23790 0.23822 0.23865 0.23986 0.24068 Eigenvalues --- 0.24286 0.24395 0.24624 0.24696 0.24826 Eigenvalues --- 0.24886 0.24934 0.24955 0.24961 0.24972 Eigenvalues --- 0.24979 0.24982 0.24982 0.24983 0.24986 Eigenvalues --- 0.24986 0.24989 0.24993 0.24994 0.24996 Eigenvalues --- 0.24996 0.24996 0.24997 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25335 0.26276 0.26542 0.26788 0.27304 Eigenvalues --- 0.27603 0.27797 0.27958 0.28158 0.28360 Eigenvalues --- 0.28449 0.28613 0.28646 0.28707 0.28964 Eigenvalues --- 0.29552 0.30329 0.30523 0.30575 0.30806 Eigenvalues --- 0.31352 0.31479 0.32168 0.32381 0.32425 Eigenvalues --- 0.32480 0.32540 0.32664 0.33018 0.33426 Eigenvalues --- 0.33473 0.33548 0.33771 0.33876 0.33895 Eigenvalues --- 0.33907 0.33934 0.33948 0.33959 0.33972 Eigenvalues --- 0.33980 0.33996 0.34050 0.34061 0.34098 Eigenvalues --- 0.34137 0.34147 0.34170 0.34180 0.34194 Eigenvalues --- 0.34194 0.34207 0.34212 0.34229 0.34258 Eigenvalues --- 0.34262 0.34272 0.34276 0.34291 0.34320 Eigenvalues --- 0.34323 0.34375 0.34383 0.34402 0.34407 Eigenvalues --- 0.34413 0.34415 0.34422 0.34428 0.34481 Eigenvalues --- 0.34487 0.34488 0.34493 0.34506 0.34512 Eigenvalues --- 0.34521 0.34527 0.34535 0.34593 0.34615 Eigenvalues --- 0.34620 0.34756 0.34831 0.35130 0.35517 Eigenvalues --- 0.35636 0.35703 0.35718 0.36019 0.36041 Eigenvalues --- 0.36092 0.36127 0.36175 0.36263 0.36484 Eigenvalues --- 0.36608 0.37025 0.37313 0.37539 0.38636 Eigenvalues --- 0.38826 0.39345 0.39672 0.39945 0.40876 Eigenvalues --- 0.41325 0.41835 0.42615 0.42887 0.43022 Eigenvalues --- 0.44096 0.44640 0.44753 0.44822 0.45095 Eigenvalues --- 0.45297 0.45448 0.45564 0.45636 0.45817 Eigenvalues --- 0.45977 0.46025 0.46191 0.46259 0.46368 Eigenvalues --- 0.47159 0.47543 0.48072 0.48292 0.48642 Eigenvalues --- 0.48876 0.48928 0.49069 0.49399 0.50057 Eigenvalues --- 0.50446 0.50712 0.51139 0.51413 0.51974 Eigenvalues --- 0.52384 0.52758 0.53236 0.53500 0.55576 Eigenvalues --- 0.60437 0.61922 0.76074 0.77832 0.79837 Eigenvalues --- 0.81385 0.83120 0.90372 0.91085 0.92150 Eigenvalues --- 0.92947 0.93291 0.93593 0.93865 1.17339 Eigenvalues --- 4.03273 RFO step: Lambda=-4.55550484D-03 EMin= 1.95708665D-03 Quartic linear search produced a step of -0.42544. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.11278229 RMS(Int)= 0.00236695 Iteration 2 RMS(Cart)= 0.00753263 RMS(Int)= 0.00002973 Iteration 3 RMS(Cart)= 0.00002372 RMS(Int)= 0.00002868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002868 ITry= 1 IFail=0 DXMaxC= 1.08D+00 DCOld= 1.00D+10 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93296 0.00139 -0.00238 0.00730 0.00492 1.93788 R2 2.77238 -0.00008 -0.00041 0.00191 0.00150 2.77389 R3 2.60375 -0.00061 0.00025 -0.00097 -0.00072 2.60303 R4 2.07048 -0.00011 0.00008 -0.00014 -0.00007 2.07041 R5 2.94264 0.00164 -0.00053 0.00350 0.00297 2.94561 R6 2.90242 -0.00009 -0.00036 0.00067 0.00031 2.90273 R7 2.07647 -0.00006 0.00013 -0.00066 -0.00053 2.07594 R8 2.06534 0.00012 0.00035 -0.00079 -0.00044 2.06490 R9 2.82866 0.00031 -0.00098 0.00203 0.00105 2.82971 R10 2.62353 0.00067 0.00030 0.00032 0.00062 2.62415 R11 2.60774 -0.00059 0.00106 -0.00231 -0.00125 2.60649 R12 2.50799 0.00028 -0.00132 0.00292 0.00160 2.50959 R13 2.04039 -0.00000 -0.00002 0.00004 0.00002 2.04041 R14 2.58936 -0.00065 0.00221 -0.00497 -0.00275 2.58661 R15 2.59382 0.00002 -0.00101 0.00174 0.00073 2.59455 R16 3.73629 -0.00049 -0.00213 0.00085 -0.00128 3.73501 R17 2.03826 0.00014 0.00009 -0.00031 -0.00021 2.03805 R18 2.31764 0.00036 -0.00028 0.00063 0.00035 2.31800 R19 2.57555 -0.00041 0.00062 -0.00224 -0.00162 2.57393 R20 1.91611 0.00003 0.00015 -0.00044 -0.00029 1.91582 R21 2.76272 -0.00024 0.00098 -0.00313 -0.00215 2.76057 R22 2.59992 0.00053 0.00105 -0.00197 -0.00091 2.59901 R23 2.06754 0.00016 0.00021 0.00004 0.00025 2.06779 R24 2.91217 0.00113 -0.00014 0.00057 0.00043 2.91260 R25 2.91605 0.00050 -0.00435 0.00447 0.00013 2.91618 R26 2.07028 0.00008 0.00041 -0.00107 -0.00066 2.06963 R27 2.06684 -0.00045 -0.00032 0.00023 -0.00010 2.06674 R28 3.46193 0.00361 -0.00285 0.00476 0.00192 3.46385 R29 3.55841 0.00077 0.00127 -0.00044 0.00084 3.55924 R30 2.32592 0.00204 -0.00002 0.00237 0.00236 2.32828 R31 2.55167 -0.00145 0.00091 -0.00493 -0.00401 2.54765 R32 1.91233 -0.00009 -0.00002 -0.00025 -0.00027 1.91206 R33 2.74521 0.00130 0.00082 -0.00109 -0.00027 2.74494 R34 2.58240 -0.00084 -0.00131 0.00231 0.00100 2.58340 R35 2.07042 -0.00007 -0.00009 0.00011 0.00002 2.07043 R36 2.90571 0.00033 0.00145 -0.00336 -0.00190 2.90381 R37 2.91730 -0.00193 0.00030 -0.00353 -0.00325 2.91405 R38 2.06692 -0.00005 -0.00019 0.00034 0.00015 2.06707 R39 2.06609 -0.00010 0.00000 -0.00007 -0.00007 2.06602 R40 3.48334 -0.00087 0.00114 -0.00304 -0.00192 3.48142 R41 3.55885 -0.00055 -0.00062 0.00078 0.00017 3.55902 R42 2.33427 0.00023 -0.00019 0.00053 0.00034 2.33461 R43 2.56045 -0.00135 0.00007 -0.00210 -0.00204 2.55841 R44 1.92724 0.00069 0.00095 -0.00070 0.00026 1.92750 R45 2.76729 -0.00136 0.00251 -0.00826 -0.00577 2.76152 R46 2.06532 0.00011 -0.00008 0.00046 0.00038 2.06570 R47 2.91139 -0.00112 -0.00070 0.00215 0.00143 2.91282 R48 2.92055 -0.00007 -0.00055 -0.00075 -0.00130 2.91925 R49 2.06661 0.00037 -0.00020 0.00092 0.00072 2.06733 R50 2.07341 0.00018 0.00004 0.00002 0.00006 2.07347 R51 2.83141 0.00104 -0.00141 0.00304 0.00162 2.83303 R52 2.61568 0.00124 -0.00022 -0.00016 -0.00038 2.61530 R53 2.62065 -0.00160 0.00256 -0.00216 0.00041 2.62106 R54 2.49527 0.00186 -0.00167 0.00208 0.00041 2.49568 R55 2.04083 0.00045 0.00061 -0.00090 -0.00029 2.04055 R56 2.61840 0.00045 0.00093 -0.00183 -0.00090 2.61750 R57 2.57901 -0.00002 0.00018 0.00142 0.00159 2.58060 R58 3.69203 0.00055 0.00246 -0.00337 -0.00091 3.69112 R59 2.03846 -0.00057 0.00014 -0.00100 -0.00085 2.03761 R60 2.33180 0.00078 -0.00052 0.00189 0.00138 2.33317 R61 2.57308 0.00077 0.00034 -0.00146 -0.00112 2.57196 R62 3.70316 -0.00236 0.00239 -0.01208 -0.00969 3.69347 R63 3.82399 -0.00119 0.00040 0.00168 0.00209 3.82607 R64 3.90359 0.00090 -0.00441 0.01002 0.00563 3.90923 R65 3.86926 0.00019 0.00076 -0.00209 -0.00132 3.86795 R66 2.62151 0.00071 -0.00087 0.00131 0.00044 2.62196 R67 2.64127 0.00094 0.00092 -0.00112 -0.00019 2.64108 R68 2.06269 0.00047 0.00062 -0.00117 -0.00055 2.06214 R69 2.61214 0.00134 0.00158 -0.00212 -0.00055 2.61159 R70 2.63716 -0.00020 -0.00089 0.00037 -0.00053 2.63663 R71 2.04925 -0.00005 0.00002 -0.00021 -0.00019 2.04906 R72 2.62694 -0.00110 0.00292 -0.00462 -0.00170 2.62524 R73 2.63867 -0.00336 -0.00014 -0.00047 -0.00061 2.63806 R74 2.04969 -0.00032 -0.00093 0.00145 0.00052 2.05021 R75 2.64581 -0.00040 0.00039 -0.00045 -0.00006 2.64575 R76 2.61735 0.00002 -0.00064 0.00052 -0.00012 2.61723 R77 2.04914 -0.00004 -0.00008 0.00000 -0.00007 2.04907 R78 2.61587 -0.00030 -0.00047 0.00048 0.00001 2.61588 R79 2.60728 0.00261 -0.00096 0.00446 0.00350 2.61078 R80 2.75500 0.00064 0.00003 0.00048 0.00052 2.75552 R81 2.58934 0.00186 0.00031 0.00106 0.00137 2.59070 R82 2.83070 0.00020 -0.00144 0.00259 0.00115 2.83185 R83 2.74183 -0.00100 0.00046 -0.00256 -0.00209 2.73973 R84 2.83284 -0.00015 0.00074 -0.00181 -0.00107 2.83178 R85 2.07635 0.00001 -0.00010 0.00010 0.00000 2.07635 R86 2.07903 0.00010 -0.00026 0.00050 0.00023 2.07926 R87 2.07167 0.00040 -0.00091 0.00243 0.00153 2.07320 R88 2.94712 0.00063 -0.00180 0.00592 0.00413 2.95125 R89 2.06628 0.00014 -0.00015 0.00052 0.00038 2.06666 R90 2.07014 -0.00034 0.00009 -0.00051 -0.00042 2.06972 R91 2.93481 0.00036 -0.00133 0.00251 0.00118 2.93599 R92 2.06759 0.00011 -0.00003 0.00018 0.00016 2.06775 R93 2.07606 0.00001 0.00014 -0.00040 -0.00026 2.07581 R94 2.38109 -0.00079 -0.00114 0.00129 0.00015 2.38125 R95 2.38199 -0.00124 -0.00034 -0.00098 -0.00132 2.38067 R96 2.57768 0.00004 0.00075 -0.00156 -0.00082 2.57686 R97 2.60127 -0.00393 -0.00062 0.00085 0.00023 2.60150 R98 2.73259 0.00321 0.00046 0.00096 0.00142 2.73401 R99 2.60227 0.00007 -0.00104 0.00113 0.00010 2.60237 R100 2.83791 -0.00004 -0.00020 -0.00021 -0.00041 2.83750 R101 2.75317 -0.00487 0.00372 -0.00577 -0.00205 2.75112 R102 2.83758 -0.00349 0.00187 -0.00360 -0.00173 2.83585 R103 2.07121 -0.00003 -0.00000 -0.00011 -0.00011 2.07110 R104 2.07756 -0.00001 -0.00005 -0.00008 -0.00013 2.07743 R105 2.06519 -0.00000 -0.00004 -0.00008 -0.00012 2.06507 R106 2.90335 -0.00013 -0.00030 0.00021 -0.00009 2.90326 R107 2.06516 -0.00009 -0.00047 0.00090 0.00043 2.06558 R108 2.06645 0.00007 0.00055 -0.00119 -0.00064 2.06582 R109 2.06952 0.00009 0.00010 0.00001 0.00010 2.06963 R110 2.07187 -0.00016 -0.00040 0.00029 -0.00011 2.07176 R111 2.57959 -0.00211 -0.00013 -0.00003 -0.00015 2.57944 R112 2.57198 0.00007 -0.00033 0.00079 0.00046 2.57243 R113 2.73425 -0.00168 0.00102 -0.00154 -0.00051 2.73373 R114 2.60358 -0.00149 -0.00003 -0.00057 -0.00061 2.60297 R115 2.83828 -0.00024 -0.00037 0.00005 -0.00033 2.83796 R116 2.75613 0.00124 -0.00012 0.00140 0.00130 2.75743 R117 2.83855 -0.00102 0.00060 -0.00127 -0.00065 2.83791 R118 2.07643 -0.00013 -0.00039 0.00068 0.00029 2.07672 R119 2.07641 0.00001 0.00001 -0.00013 -0.00012 2.07629 R120 2.06415 0.00001 -0.00038 0.00067 0.00029 2.06445 R121 2.90475 -0.00019 0.00013 -0.00038 -0.00025 2.90451 R122 2.06304 -0.00008 0.00026 -0.00056 -0.00029 2.06275 R123 2.06758 -0.00008 -0.00011 0.00010 -0.00001 2.06758 R124 2.07022 0.00019 -0.00000 0.00034 0.00034 2.07056 R125 2.07281 -0.00016 -0.00020 -0.00008 -0.00028 2.07252 R126 2.59642 0.00023 -0.00000 0.00048 0.00048 2.59690 R127 2.56848 0.00150 -0.00037 0.00108 0.00071 2.56919 R128 2.75105 -0.00126 0.00011 -0.00091 -0.00081 2.75025 R129 2.58828 -0.00022 -0.00027 0.00021 -0.00006 2.58822 R130 2.83457 -0.00001 0.00019 -0.00071 -0.00052 2.83405 R131 2.76144 0.00406 0.00215 -0.00077 0.00139 2.76283 R132 2.83836 0.00294 0.00070 0.00105 0.00175 2.84011 R133 2.07597 -0.00002 -0.00007 -0.00002 -0.00009 2.07588 R134 2.07719 -0.00005 -0.00008 -0.00012 -0.00019 2.07700 R135 2.06718 0.00001 -0.00014 0.00015 0.00000 2.06718 R136 2.93411 0.00254 0.00158 -0.00020 0.00139 2.93549 R137 2.07382 -0.00013 -0.00038 0.00033 -0.00005 2.07377 R138 2.07084 0.00007 0.00023 -0.00051 -0.00029 2.07055 R139 2.95085 0.00194 0.00135 -0.00113 0.00022 2.95107 R140 2.07387 0.00002 0.00011 -0.00037 -0.00026 2.07361 R141 2.07323 -0.00024 -0.00002 -0.00036 -0.00039 2.07285 R142 2.38504 -0.00014 -0.00021 -0.00025 -0.00046 2.38459 R143 2.37006 -0.00156 -0.00092 0.00092 0.00000 2.37007 R144 2.32105 0.00044 -0.00065 0.00200 0.00135 2.32240 R145 2.87624 0.00017 -0.00051 0.00156 0.00105 2.87729 R146 2.07372 0.00002 -0.00008 -0.00001 -0.00009 2.07363 R147 2.06775 0.00000 -0.00005 0.00016 0.00011 2.06786 R148 2.06299 0.00007 0.00002 0.00006 0.00009 2.06307 R149 1.90682 0.00013 0.00009 -0.00014 -0.00005 1.90677 R150 1.90661 -0.00008 -0.00006 0.00009 0.00003 1.90664 R151 2.31004 0.00134 0.00050 -0.00052 -0.00003 2.31002 R152 2.87955 0.00017 -0.00003 0.00023 0.00019 2.87974 R153 2.07102 0.00006 -0.00003 0.00004 0.00002 2.07104 R154 2.06896 -0.00003 0.00001 -0.00011 -0.00010 2.06886 R155 2.06565 -0.00003 -0.00003 0.00001 -0.00002 2.06563 R156 1.93285 -0.00126 -0.00149 0.00395 0.00246 1.93531 R157 1.90647 0.00016 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D394 3.10184 -0.00020 0.00403 -0.00409 -0.00008 3.10176 D395 -0.03379 -0.00033 0.00008 -0.00075 -0.00069 -0.03448 D396 -0.01591 0.00032 0.00602 -0.00468 0.00133 -0.01458 D397 3.13165 0.00019 0.00207 -0.00135 0.00072 3.13236 D398 0.01638 -0.00060 -0.00754 0.00649 -0.00106 0.01533 D399 -3.12433 -0.00026 -0.00614 0.00854 0.00239 -3.12194 D400 -3.13150 -0.00045 -0.00338 0.00298 -0.00041 -3.13191 D401 0.01097 -0.00012 -0.00197 0.00503 0.00304 0.01401 D402 -1.06577 0.00003 0.00393 -0.00628 -0.00235 -1.06813 D403 1.02895 0.00006 0.00364 -0.00524 -0.00161 1.02734 D404 3.12753 0.00007 0.00361 -0.00528 -0.00167 3.12586 D405 2.08313 -0.00014 -0.00091 -0.00220 -0.00311 2.08002 D406 -2.10533 -0.00011 -0.00120 -0.00117 -0.00237 -2.10770 D407 -0.00675 -0.00010 -0.00123 -0.00120 -0.00243 -0.00918 D408 3.13690 0.00093 0.00720 -0.00408 0.00312 3.14001 D409 -0.01256 0.00072 0.00711 -0.00659 0.00052 -0.01204 D410 -0.00553 0.00060 0.00583 -0.00604 -0.00021 -0.00575 D411 3.12820 0.00039 0.00574 -0.00855 -0.00281 3.12539 D412 -1.81404 0.00242 0.01144 0.01621 0.02764 -1.78640 D413 0.34236 0.00018 -0.00021 0.01999 0.01977 0.36212 D414 2.37788 -0.00055 -0.00131 0.01898 0.01768 2.39556 D415 1.32859 0.00283 0.01312 0.01863 0.03175 1.36033 D416 -2.79820 0.00058 0.00147 0.02241 0.02387 -2.77433 D417 -0.76268 -0.00015 0.00037 0.02140 0.02179 -0.74089 D418 -1.87325 -0.00389 -0.01545 -0.04509 -0.06053 -1.93378 D419 0.25442 -0.00184 -0.00816 -0.04780 -0.05596 0.19846 D420 2.29451 -0.00299 -0.01310 -0.04169 -0.05479 2.23972 D421 2.26535 -0.00137 -0.00364 -0.04745 -0.05107 2.21428 D422 -1.89017 0.00068 0.00366 -0.05016 -0.04649 -1.93667 D423 0.14991 -0.00047 -0.00128 -0.04405 -0.04533 0.10459 D424 0.24835 -0.00102 -0.00346 -0.04641 -0.04988 0.19847 D425 2.37602 0.00103 0.00383 -0.04912 -0.04531 2.33071 D426 -1.86708 -0.00012 -0.00111 -0.04301 -0.04414 -1.91122 D427 0.20052 -0.00050 -0.00015 -0.01683 -0.01699 0.18353 D428 -2.94472 0.00023 -0.00654 -0.00756 -0.01412 -2.95884 D429 -1.96008 -0.00162 -0.00653 -0.01386 -0.02037 -1.98045 D430 1.17787 -0.00089 -0.01292 -0.00459 -0.01750 1.16036 D431 2.34491 -0.00042 -0.00297 -0.01658 -0.01955 2.32536 D432 -0.80033 0.00031 -0.00936 -0.00732 -0.01668 -0.81701 D433 -1.45228 0.00023 -0.00375 0.01328 0.00953 -1.44275 D434 0.65418 0.00010 -0.00270 0.00981 0.00711 0.66129 D435 2.76413 0.00024 -0.00404 0.01445 0.01041 2.77454 D436 1.64725 0.00010 -0.00727 0.01845 0.01119 1.65844 D437 -2.52948 -0.00003 -0.00622 0.01498 0.00877 -2.52071 D438 -0.41953 0.00012 -0.00756 0.01962 0.01207 -0.40746 D439 -1.82282 0.00017 0.00503 -0.00693 -0.00190 -1.82472 D440 0.28947 0.00024 0.00483 -0.00616 -0.00133 0.28814 D441 2.41992 0.00018 0.00489 -0.00642 -0.00153 2.41840 D442 1.27948 -0.00031 -0.00237 -0.00201 -0.00437 1.27510 D443 -2.89142 -0.00024 -0.00256 -0.00124 -0.00380 -2.89522 D444 -0.76096 -0.00030 -0.00250 -0.00149 -0.00400 -0.76496 D445 -2.23204 0.00059 -0.00140 0.01972 0.01833 -2.21371 D446 -0.12632 0.00055 -0.00119 0.01820 0.01702 -0.10930 D447 2.00336 0.00049 -0.00053 0.01612 0.01559 2.01895 D448 0.92143 -0.00034 -0.00712 0.00539 -0.00173 0.91970 D449 3.02715 -0.00037 -0.00691 0.00388 -0.00304 3.02411 D450 -1.12636 -0.00044 -0.00625 0.00179 -0.00447 -1.13082 Item Value Threshold Converged? Maximum Force 0.022019 0.002500 NO RMS Force 0.002073 0.001667 NO Maximum Displacement 1.077134 0.010000 NO RMS Displacement 0.115497 0.006667 NO Predicted change in Energy=-3.509016D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 00:55:36 2025, MaxMem= 4026531840 cpu: 6.9 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.583828 6.268139 18.127142 2 1 0 22.098173 5.383026 18.187467 3 6 0 21.440461 6.933412 19.427728 4 1 0 20.374407 7.133479 19.582241 5 6 0 21.976335 6.004963 20.559327 6 1 0 23.074230 6.027261 20.529083 7 1 0 21.672851 6.439145 21.515035 8 6 0 21.512496 4.589881 20.402309 9 7 0 22.106750 3.776604 19.446397 10 6 0 21.405002 2.650073 19.492374 11 1 0 21.614425 1.785987 18.879734 12 7 0 20.393135 2.658484 20.414109 13 6 0 20.470850 3.902563 20.989689 14 1 0 19.787033 4.213099 21.763704 15 6 0 22.133516 8.301802 19.509301 16 8 0 22.080110 8.988398 20.524367 17 7 0 13.105618 3.053992 26.345731 18 1 0 13.592520 2.888007 27.219333 19 6 0 13.924700 2.903437 25.145541 20 1 0 14.232099 3.884072 24.769783 21 6 0 15.159990 2.049505 25.492546 22 1 0 14.834123 1.084663 25.895478 23 1 0 15.740475 1.844690 24.588551 24 16 0 16.272086 2.791538 26.746530 25 6 0 13.184280 2.217217 23.978378 26 8 0 13.498806 2.498920 22.820914 27 7 0 12.110807 3.524576 20.032731 28 1 0 12.781904 4.261733 20.205945 29 6 0 12.280574 2.732280 18.827169 30 1 0 11.452006 2.918097 18.134825 31 6 0 13.629736 3.047761 18.162744 32 1 0 14.444787 2.740278 18.824297 33 1 0 13.702787 2.474994 17.234363 34 16 0 13.834454 4.849680 17.838399 35 6 0 12.237416 1.218333 19.117033 36 8 0 11.710989 0.440517 18.314444 37 7 0 12.842473 0.833523 20.265397 38 1 0 13.093291 1.533190 20.963916 39 6 0 12.832708 -0.563898 20.692730 40 1 0 12.946316 -1.169598 19.789882 41 6 0 13.974976 -0.889486 21.675137 42 1 0 13.823791 -0.330586 22.603349 43 1 0 13.869823 -1.952720 21.924936 44 6 0 15.353093 -0.649308 21.136026 45 7 0 15.970406 -1.545847 20.281344 46 6 0 17.155760 -1.011350 20.050294 47 1 0 17.914274 -1.466980 19.431384 48 7 0 17.384496 0.176922 20.724281 49 6 0 16.220209 0.400007 21.402161 50 1 0 16.070853 1.273855 22.015933 51 6 0 11.434367 -0.816416 21.298766 52 8 0 11.173201 -0.692305 22.499089 53 26 0 18.984045 1.296712 20.672030 54 6 0 20.749026 -0.977572 18.808184 55 6 0 20.284911 0.051330 23.514953 56 6 0 17.214226 3.639869 22.492639 57 6 0 17.646384 2.577395 17.792961 58 7 0 20.252583 -0.135935 21.070039 59 6 0 20.904884 -0.978977 20.186881 60 6 0 21.761173 -1.919580 20.899805 61 6 0 21.623379 -1.624922 22.231596 62 6 0 20.685393 -0.523262 22.323582 63 6 0 22.323590 -2.269493 23.389079 64 6 0 22.654910 -2.955404 20.288284 65 6 0 24.111960 -2.445610 20.051384 66 6 0 25.179654 -3.167548 20.918959 67 8 0 26.367464 -3.051185 20.514700 68 8 0 24.822851 -3.785011 21.957473 69 7 0 18.783311 1.765628 22.631396 70 6 0 19.397509 1.117883 23.662241 71 6 0 19.013298 1.686324 24.935980 72 6 0 18.155533 2.725555 24.651926 73 6 0 18.009049 2.749590 23.203683 74 6 0 19.505596 1.192547 26.265809 75 6 0 17.476060 3.672732 25.597004 76 6 0 18.427204 4.493991 26.480858 77 7 0 17.679508 2.838784 20.225259 78 6 0 17.060897 3.678696 21.105626 79 6 0 16.206246 4.616659 20.410982 80 6 0 16.343767 4.337702 19.069120 81 6 0 17.259074 3.204554 18.983280 82 6 0 15.343806 5.636428 21.097726 83 6 0 15.710472 5.009205 17.884515 84 6 0 16.038218 6.504930 17.751271 85 7 0 19.151802 0.856110 18.680238 86 6 0 18.508913 1.502962 17.652248 87 6 0 18.888791 0.919955 16.374011 88 6 0 19.786904 -0.078310 16.643719 89 6 0 19.923917 -0.100222 18.099145 90 6 0 18.367523 1.373834 15.043063 91 6 0 20.505757 -0.978497 15.678482 92 6 0 19.937637 -2.418903 15.553943 93 6 0 20.862284 -3.533804 16.137678 94 8 0 21.860117 -3.179663 16.824137 95 8 0 20.507217 -4.703380 15.856604 96 1 0 17.277767 1.255508 14.971319 97 1 0 18.589171 2.433505 14.853334 98 1 0 18.811926 0.792944 14.229617 99 1 0 14.711556 5.160056 21.859976 100 1 0 15.943463 6.403208 21.607289 101 1 0 14.684340 6.144523 20.390329 102 1 0 19.558396 0.098054 26.287459 103 1 0 20.515120 1.565385 26.490248 104 1 0 18.841422 1.500452 27.077137 105 1 0 22.724086 -1.512784 24.077742 106 1 0 21.643166 -2.906890 23.973377 107 1 0 23.162958 -2.882865 23.038596 108 1 0 18.962653 -2.501705 16.050562 109 1 0 19.758020 -2.669266 14.501207 110 1 0 15.687324 7.074728 18.616886 111 1 0 17.122356 6.642343 17.671878 112 1 0 15.568980 6.924394 16.853114 113 1 0 19.030717 3.855469 27.131328 114 1 0 19.111568 5.059633 25.839643 115 1 0 17.871931 5.201388 27.107916 116 1 0 24.385431 -2.538026 18.995942 117 1 0 24.195587 -1.378350 20.297554 118 1 0 20.499639 -0.495373 14.693177 119 1 0 21.553957 -1.083159 15.979908 120 1 0 22.727789 -3.802934 20.975603 121 1 0 22.243455 -3.320375 19.341148 122 1 0 17.230726 2.968093 16.870825 123 1 0 16.654574 4.377683 23.057868 124 1 0 20.712522 -0.368420 24.418668 125 1 0 21.284379 -1.730816 18.227821 126 1 0 16.051615 4.517654 16.971553 127 1 0 16.862539 4.377536 25.029885 128 6 0 20.532609 6.267726 17.237002 129 8 0 19.615153 7.083986 17.285368 130 6 0 20.626572 5.205596 16.150105 131 1 0 21.269854 5.557149 15.333585 132 1 0 21.037451 4.265894 16.531622 133 1 0 19.627392 5.030304 15.746635 134 7 0 22.825570 8.673559 18.396613 135 1 0 22.781397 8.100224 17.567484 136 1 0 23.236788 9.594445 18.367431 137 6 0 12.084544 3.974803 26.378340 138 8 0 11.672874 4.534644 25.372663 139 6 0 11.460912 4.208452 27.749014 140 1 0 10.487422 3.706500 27.787224 141 1 0 12.072862 3.841095 28.579157 142 1 0 11.284457 5.279873 27.874525 143 7 0 12.308819 1.249483 24.316896 144 1 0 11.928637 0.603998 23.618583 145 1 0 12.113466 1.079559 25.292130 146 6 0 10.948246 3.475894 20.750350 147 8 0 10.055090 2.674170 20.485159 148 6 0 10.840843 4.465624 21.896630 149 1 0 10.590999 3.929142 22.814907 150 1 0 11.759664 5.028413 22.075716 151 1 0 10.023852 5.164666 21.683739 152 7 0 10.492044 -1.139844 20.371511 153 1 0 10.710289 -0.890608 19.406137 154 1 0 9.528997 -1.029981 20.667667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0245067 0.0158957 0.0152702 Leave Link 202 at Tue Apr 1 00:55:36 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18663.4961262609 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 00:55:36 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74599 LenP2D= 215477. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.27D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1287 1285 1286 1286 1287 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 00:55:39 2025, MaxMem= 4026531840 cpu: 62.4 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 00:55:40 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.006058 0.015621 -0.002671 Rot= 0.999999 0.000733 0.000117 0.000930 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92593009275 Leave Link 401 at Tue Apr 1 00:55:50 2025, MaxMem= 4026531840 cpu: 187.3 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.72360882167 DIIS: error= 4.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.72360882167 IErMin= 1 ErrMin= 4.99D-03 ErrMax= 4.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-02 BMatP= 3.97D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.927 Goal= None Shift= 0.000 GapD= 0.927 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.70D-04 MaxDP=4.19D-02 OVMax= 8.86D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.70D-04 CP: 9.99D-01 E= -4819.79209217161 Delta-E= -0.068483349940 Rises=F Damp=F DIIS: error= 2.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79209217161 IErMin= 2 ErrMin= 2.09D-03 ErrMax= 2.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-03 BMatP= 3.97D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-02 Coeff-Com: 0.241D-01 0.976D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.236D-01 0.976D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.59D-04 MaxDP=1.06D-01 DE=-6.85D-02 OVMax= 2.60D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.56D-04 CP: 9.99D-01 8.19D-01 E= -4819.64367263966 Delta-E= 0.148419531946 Rises=F Damp=F DIIS: error= 1.76D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79209217161 IErMin= 2 ErrMin= 2.09D-03 ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-01 BMatP= 3.18D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.930D+00 0.695D-01 Coeff: 0.000D+00 0.930D+00 0.695D-01 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.80D-04 MaxDP=9.78D-02 DE= 1.48D-01 OVMax= 2.78D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.72D-04 CP: 9.99D-01 8.67D-01 3.79D-01 E= -4819.78127167849 Delta-E= -0.137599038826 Rises=F Damp=F DIIS: error= 3.22D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79209217161 IErMin= 2 ErrMin= 2.09D-03 ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-02 BMatP= 3.18D-03 IDIUse=3 WtCom= 1.50D-01 WtEn= 8.50D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.381D-01 0.744D+00 0.552D-01 0.239D+00 Coeff-En: 0.000D+00 0.740D+00 0.293D-01 0.230D+00 Coeff: -0.571D-02 0.741D+00 0.332D-01 0.232D+00 Gap= 0.022 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=4.14D-02 DE=-1.38D-01 OVMax= 2.24D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 7.10D-05 CP: 9.99D-01 9.33D-01 5.21D-01 -8.34D-02 E= -4819.76448822509 Delta-E= 0.016783453397 Rises=F Damp=F DIIS: error= 6.94D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79209217161 IErMin= 2 ErrMin= 2.09D-03 ErrMax= 6.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-02 BMatP= 3.18D-03 IDIUse=3 WtCom= 1.07D-01 WtEn= 8.93D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.367D-01 0.578D+00-0.725D-01 0.254D+00 0.277D+00 Coeff-En: 0.000D+00 0.678D+00 0.000D+00 0.198D+00 0.123D+00 Coeff: -0.393D-02 0.668D+00-0.777D-02 0.204D+00 0.140D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=4.49D-02 DE= 1.68D-02 OVMax= 2.08D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 3.18D-05 CP: 9.99D-01 9.94D-01 1.18D-01 4.25D-01 1.11D-01 E= -4819.79441003839 Delta-E= -0.029921813293 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4819.79441003839 IErMin= 6 ErrMin= 1.25D-03 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 3.18D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 EnCoef did 4 forward-backward iterations Coeff-Com: -0.285D-01 0.381D+00-0.539D-01 0.105D+00 0.235D+00 0.361D+00 Coeff-En: 0.000D+00 0.220D+00 0.000D+00 0.000D+00 0.122D+00 0.658D+00 Coeff: -0.282D-01 0.379D+00-0.532D-01 0.104D+00 0.234D+00 0.365D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.00D-05 MaxDP=9.02D-03 DE=-2.99D-02 OVMax= 5.52D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-05 CP: 9.99D-01 1.04D+00 1.17D-01 1.29D-01 2.99D-01 CP: 4.48D-01 E= -4819.79572647241 Delta-E= -0.001316434027 Rises=F Damp=F DIIS: error= 3.79D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.79572647241 IErMin= 7 ErrMin= 3.79D-04 ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 EnCoef did 4 forward-backward iterations Coeff-Com: -0.128D-01 0.143D+00-0.244D-01 0.636D-01 0.112D+00 0.252D+00 Coeff-Com: 0.466D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.428D-02 0.235D+00 Coeff-En: 0.760D+00 Coeff: -0.128D-01 0.143D+00-0.243D-01 0.633D-01 0.112D+00 0.252D+00 Coeff: 0.467D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.71D-05 MaxDP=5.10D-03 DE=-1.32D-03 OVMax= 3.80D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 9.99D-01 1.02D+00 1.37D-01 3.07D-01 2.01D-01 CP: 6.14D-01 3.62D-01 E= -4819.79576744423 Delta-E= -0.000040971812 Rises=F Damp=F DIIS: error= 4.71D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79576744423 IErMin= 7 ErrMin= 3.79D-04 ErrMax= 4.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: -0.624D-02 0.648D-01-0.264D-01 0.341D-01 0.939D-01 0.147D+00 Coeff-Com: 0.407D+00 0.286D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.474D+00 0.526D+00 Coeff: -0.621D-02 0.646D-01-0.263D-01 0.340D-01 0.935D-01 0.147D+00 Coeff: 0.407D+00 0.287D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=3.48D-03 DE=-4.10D-05 OVMax= 2.09D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 5.24D-06 CP: 9.99D-01 1.03D+00 1.30D-01 1.95D-01 3.04D-01 CP: 5.85D-01 5.97D-01 1.69D-01 E= -4819.79595852666 Delta-E= -0.000191082432 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.79595852666 IErMin= 9 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: -0.107D-02 0.507D-02-0.796D-02 0.216D-01 0.254D-01 0.246D-01 Coeff-Com: 0.232D+00 0.262D+00 0.438D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.247D+00 0.753D+00 Coeff: -0.107D-02 0.506D-02-0.794D-02 0.215D-01 0.254D-01 0.246D-01 Coeff: 0.232D+00 0.262D+00 0.439D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.82D-03 DE=-1.91D-04 OVMax= 1.04D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 9.99D-01 1.02D+00 1.40D-01 2.46D-01 2.77D-01 CP: 5.61D-01 6.12D-01 5.24D-01 4.00D-01 E= -4819.79598453938 Delta-E= -0.000026012720 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79598453938 IErMin=10 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-06 BMatP= 2.78D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.277D-03-0.642D-02-0.227D-02 0.555D-02 0.222D-02-0.649D-02 Coeff-Com: 0.868D-01 0.102D+00 0.371D+00 0.447D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.338D+00 0.662D+00 Coeff: 0.277D-03-0.641D-02-0.227D-02 0.554D-02 0.222D-02-0.648D-02 Coeff: 0.867D-01 0.102D+00 0.371D+00 0.447D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=7.08D-04 DE=-2.60D-05 OVMax= 4.28D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 9.99D-01 1.03D+00 1.36D-01 2.28D-01 2.85D-01 CP: 5.69D-01 6.43D-01 4.60D-01 6.48D-01 6.69D-01 E= -4819.79599709413 Delta-E= -0.000012554756 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79599709413 IErMin=11 ErrMin= 4.06D-05 ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-07 BMatP= 8.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.555D-02 0.455D-03 0.997D-04-0.470D-02-0.556D-02 Coeff-Com: 0.277D-01 0.284D-01 0.215D+00 0.322D+00 0.421D+00 Coeff: 0.331D-03-0.555D-02 0.455D-03 0.997D-04-0.470D-02-0.556D-02 Coeff: 0.277D-01 0.284D-01 0.215D+00 0.322D+00 0.421D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.75D-07 MaxDP=2.31D-04 DE=-1.26D-05 OVMax= 5.99D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 6.65D-07 CP: 9.99D-01 1.03D+00 1.36D-01 2.26D-01 2.87D-01 CP: 5.68D-01 6.57D-01 4.51D-01 6.91D-01 8.66D-01 CP: 7.68D-01 E= -4819.79599763748 Delta-E= -0.000000543347 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79599763748 IErMin=12 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 6.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D-04-0.142D-02 0.120D-02-0.262D-02-0.503D-02 0.314D-02 Coeff-Com: -0.108D-01-0.128D-01 0.310D-01 0.784D-01 0.311D+00 0.607D+00 Coeff: 0.977D-04-0.142D-02 0.120D-02-0.262D-02-0.503D-02 0.314D-02 Coeff: -0.108D-01-0.128D-01 0.310D-01 0.784D-01 0.311D+00 0.607D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.31D-04 DE=-5.43D-07 OVMax= 6.96D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 4.10D-07 CP: 9.99D-01 1.03D+00 1.35D-01 2.26D-01 2.83D-01 CP: 5.76D-01 6.65D-01 4.59D-01 7.40D-01 9.65D-01 CP: 1.18D+00 9.02D-01 E= -4819.79599816202 Delta-E= -0.000000524542 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79599816202 IErMin=13 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 3.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-04 0.132D-02 0.821D-03-0.240D-02-0.166D-02 0.577D-02 Coeff-Com: -0.301D-01-0.258D-01-0.109D+00-0.119D+00 0.249D-01 0.599D+00 Coeff-Com: 0.656D+00 Coeff: -0.453D-04 0.132D-02 0.821D-03-0.240D-02-0.166D-02 0.577D-02 Coeff: -0.301D-01-0.258D-01-0.109D+00-0.119D+00 0.249D-01 0.599D+00 Coeff: 0.656D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=3.44D-04 DE=-5.25D-07 OVMax= 3.64D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 9.99D-01 1.03D+00 1.35D-01 2.26D-01 2.83D-01 CP: 5.77D-01 6.72D-01 4.77D-01 7.90D-01 1.11D+00 CP: 1.42D+00 1.48D+00 8.60D-01 E= -4819.79599845099 Delta-E= -0.000000288968 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79599845099 IErMin=14 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-04 0.156D-02 0.245D-04-0.924D-04 0.859D-03 0.192D-02 Coeff-Com: -0.205D-01-0.122D-01-0.103D+00-0.121D+00-0.114D+00 0.223D+00 Coeff-Com: 0.512D+00 0.631D+00 Coeff: -0.675D-04 0.156D-02 0.245D-04-0.924D-04 0.859D-03 0.192D-02 Coeff: -0.205D-01-0.122D-01-0.103D+00-0.121D+00-0.114D+00 0.223D+00 Coeff: 0.512D+00 0.631D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=2.30D-04 DE=-2.89D-07 OVMax= 3.50D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 9.99D-01 1.03D+00 1.36D-01 2.28D-01 2.83D-01 CP: 5.78D-01 6.76D-01 4.95D-01 8.05D-01 1.22D+00 CP: 1.60D+00 1.75D+00 1.26D+00 8.56D-01 E= -4819.79599858673 Delta-E= -0.000000135740 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.79599858673 IErMin=15 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 5.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-04 0.998D-03-0.245D-03 0.646D-03 0.111D-02-0.300D-03 Coeff-Com: -0.870D-02-0.430D-02-0.537D-01-0.678D-01-0.933D-01 0.185D-01 Coeff-Com: 0.231D+00 0.494D+00 0.482D+00 Coeff: -0.458D-04 0.998D-03-0.245D-03 0.646D-03 0.111D-02-0.300D-03 Coeff: -0.870D-02-0.430D-02-0.537D-01-0.678D-01-0.933D-01 0.185D-01 Coeff: 0.231D+00 0.494D+00 0.482D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=9.75D-05 DE=-1.36D-07 OVMax= 1.69D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 9.99D-01 1.03D+00 1.36D-01 2.28D-01 2.83D-01 CP: 5.78D-01 6.77D-01 5.02D-01 8.11D-01 1.26D+00 CP: 1.68D+00 1.85D+00 1.30D+00 1.18D+00 8.49D-01 E= -4819.79599858876 Delta-E= -0.000000002030 Rises=F Damp=F DIIS: error= 4.19D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79599858876 IErMin=15 ErrMin= 2.53D-06 ErrMax= 4.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-04 0.540D-03-0.177D-03 0.339D-03 0.509D-03-0.229D-03 Coeff-Com: -0.103D-02-0.210D-02-0.131D-01-0.263D-01-0.358D-01-0.431D-01 Coeff-Com: 0.489D-01 0.208D+00 0.352D+00 0.511D+00 Coeff: -0.301D-04 0.540D-03-0.177D-03 0.339D-03 0.509D-03-0.229D-03 Coeff: -0.103D-02-0.210D-02-0.131D-01-0.263D-01-0.358D-01-0.431D-01 Coeff: 0.489D-01 0.208D+00 0.352D+00 0.511D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=4.03D-05 DE=-2.03D-09 OVMax= 6.49D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 5.67D-08 CP: 9.99D-01 1.03D+00 1.36D-01 2.28D-01 2.83D-01 CP: 5.78D-01 6.78D-01 5.01D-01 8.16D-01 1.28D+00 CP: 1.70D+00 1.89D+00 1.36D+00 1.27D+00 1.10D+00 CP: 8.26D-01 E= -4819.79599860306 Delta-E= -0.000000014294 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79599860306 IErMin=15 ErrMin= 2.53D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-09 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-04 0.270D-03-0.441D-04-0.258D-04-0.777D-05 0.382D-03 Coeff-Com: 0.193D-02-0.140D-02 0.505D-02-0.615D-02-0.152D-02-0.431D-01 Coeff-Com: -0.201D-01 0.326D-01 0.147D+00 0.404D+00 0.481D+00 Coeff: -0.206D-04 0.270D-03-0.441D-04-0.258D-04-0.777D-05 0.382D-03 Coeff: 0.193D-02-0.140D-02 0.505D-02-0.615D-02-0.152D-02-0.431D-01 Coeff: -0.201D-01 0.326D-01 0.147D+00 0.404D+00 0.481D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=2.04D-05 DE=-1.43D-08 OVMax= 1.20D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 9.99D-01 1.03D+00 1.36D-01 2.27D-01 2.83D-01 CP: 5.78D-01 6.79D-01 4.99D-01 8.20D-01 1.28D+00 CP: 1.72D+00 1.92D+00 1.39D+00 1.33D+00 1.18D+00 CP: 1.16D+00 8.56D-01 E= -4819.79599861446 Delta-E= -0.000000011405 Rises=F Damp=F DIIS: error= 5.63D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79599861446 IErMin=18 ErrMin= 5.63D-07 ErrMax= 5.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-10 BMatP= 7.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-05 0.579D-04 0.374D-04-0.103D-03-0.176D-03 0.491D-03 Coeff-Com: 0.236D-02-0.878D-05 0.860D-02 0.224D-02 0.706D-02-0.294D-01 Coeff-Com: -0.287D-01-0.249D-01 0.310D-01 0.163D+00 0.385D+00 0.483D+00 Coeff: -0.963D-05 0.579D-04 0.374D-04-0.103D-03-0.176D-03 0.491D-03 Coeff: 0.236D-02-0.878D-05 0.860D-02 0.224D-02 0.706D-02-0.294D-01 Coeff: -0.287D-01-0.249D-01 0.310D-01 0.163D+00 0.385D+00 0.483D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.79D-08 MaxDP=1.25D-05 DE=-1.14D-08 OVMax= 3.11D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 9.99D-01 1.03D+00 1.36D-01 2.27D-01 2.83D-01 CP: 5.78D-01 6.79D-01 4.99D-01 8.21D-01 1.28D+00 CP: 1.72D+00 1.93D+00 1.41D+00 1.39D+00 1.27D+00 CP: 1.25D+00 1.19D+00 1.07D+00 E= -4819.79599861589 Delta-E= -0.000000001430 Rises=F Damp=F DIIS: error= 6.44D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79599861589 IErMin=18 ErrMin= 5.63D-07 ErrMax= 6.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 5.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-05-0.991D-04 0.267D-04-0.637D-04-0.677D-04 0.440D-04 Coeff-Com: 0.109D-02 0.614D-03 0.503D-02 0.507D-02 0.606D-02-0.103D-01 Coeff-Com: -0.165D-01-0.285D-01-0.127D-01 0.136D-02 0.115D+00 0.211D+00 Coeff-Com: 0.723D+00 Coeff: 0.427D-05-0.991D-04 0.267D-04-0.637D-04-0.677D-04 0.440D-04 Coeff: 0.109D-02 0.614D-03 0.503D-02 0.507D-02 0.606D-02-0.103D-01 Coeff: -0.165D-01-0.285D-01-0.127D-01 0.136D-02 0.115D+00 0.211D+00 Coeff: 0.723D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=1.18D-05 DE=-1.43D-09 OVMax= 2.14D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 9.99D-01 1.03D+00 1.36D-01 2.27D-01 2.83D-01 CP: 5.78D-01 6.79D-01 4.99D-01 8.21D-01 1.28D+00 CP: 1.72D+00 1.93D+00 1.42D+00 1.42D+00 1.35D+00 CP: 1.38D+00 1.43D+00 1.49D+00 1.19D+00 E= -4819.79599861558 Delta-E= 0.000000000306 Rises=F Damp=F DIIS: error= 6.73D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79599861589 IErMin=18 ErrMin= 5.63D-07 ErrMax= 6.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04-0.176D-03-0.164D-05 0.103D-04 0.675D-04-0.412D-03 Coeff-Com: -0.330D-03 0.798D-03 0.367D-03 0.531D-02 0.268D-02 0.670D-02 Coeff-Com: -0.251D-02-0.176D-01-0.291D-01-0.944D-01-0.119D+00-0.145D+00 Coeff-Com: 0.800D+00 0.594D+00 Coeff: 0.132D-04-0.176D-03-0.164D-05 0.103D-04 0.675D-04-0.412D-03 Coeff: -0.330D-03 0.798D-03 0.367D-03 0.531D-02 0.268D-02 0.670D-02 Coeff: -0.251D-02-0.176D-01-0.291D-01-0.944D-01-0.119D+00-0.145D+00 Coeff: 0.800D+00 0.594D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=1.35D-05 DE= 3.06D-10 OVMax= 2.44D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79599861674 Delta-E= -0.000000001161 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79599861674 IErMin=20 ErrMin= 3.21D-07 ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-11 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04-0.137D-03 0.225D-04 0.397D-04-0.429D-03-0.861D-03 Coeff-Com: 0.280D-03-0.162D-02 0.305D-02 0.124D-02 0.126D-01 0.247D-02 Coeff-Com: -0.102D-01-0.274D-01-0.789D-01-0.136D+00-0.223D+00 0.310D+00 Coeff-Com: 0.501D+00 0.648D+00 Coeff: 0.119D-04-0.137D-03 0.225D-04 0.397D-04-0.429D-03-0.861D-03 Coeff: 0.280D-03-0.162D-02 0.305D-02 0.124D-02 0.126D-01 0.247D-02 Coeff: -0.102D-01-0.274D-01-0.789D-01-0.136D+00-0.223D+00 0.310D+00 Coeff: 0.501D+00 0.648D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=1.11D-05 DE=-1.16D-09 OVMax= 1.99D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 E= -4819.79599861809 Delta-E= -0.000000001342 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79599861809 IErMin=20 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 7.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04 0.166D-04 0.398D-06-0.737D-04-0.568D-03-0.249D-03 Coeff-Com: -0.192D-02-0.728D-03-0.872D-03 0.862D-02 0.412D-02 0.857D-03 Coeff-Com: -0.108D-01-0.208D-01-0.477D-01-0.927D-01-0.153D+00 0.916D-01 Coeff-Com: 0.518D+00 0.707D+00 Coeff: 0.108D-04 0.166D-04 0.398D-06-0.737D-04-0.568D-03-0.249D-03 Coeff: -0.192D-02-0.728D-03-0.872D-03 0.862D-02 0.412D-02 0.857D-03 Coeff: -0.108D-01-0.208D-01-0.477D-01-0.927D-01-0.153D+00 0.916D-01 Coeff: 0.518D+00 0.707D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=7.51D-06 DE=-1.34D-09 OVMax= 1.44D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 9.25D-09 CP: 1.00D+00 1.55D+00 E= -4819.79599861728 Delta-E= 0.000000000804 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79599861809 IErMin=19 ErrMin= 1.33D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04 0.108D-04 0.890D-06-0.369D-03-0.158D-03-0.153D-02 Coeff-Com: -0.990D-03-0.134D-02 0.587D-02 0.423D-02 0.315D-02-0.675D-02 Coeff-Com: -0.180D-01-0.348D-01-0.430D-01-0.916D-01 0.162D-01 0.230D+00 Coeff-Com: 0.418D+00 0.521D+00 Coeff: 0.182D-04 0.108D-04 0.890D-06-0.369D-03-0.158D-03-0.153D-02 Coeff: -0.990D-03-0.134D-02 0.587D-02 0.423D-02 0.315D-02-0.675D-02 Coeff: -0.180D-01-0.348D-01-0.430D-01-0.916D-01 0.162D-01 0.230D+00 Coeff: 0.418D+00 0.521D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.16D-09 MaxDP=2.19D-06 DE= 8.04D-10 OVMax= 4.27D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 3.12D-09 CP: 1.00D+00 1.71D+00 1.22D+00 E= -4819.79599861629 Delta-E= 0.000000000997 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.79599861809 IErMin=18 ErrMin= 1.33D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04 0.330D-04-0.175D-03-0.645D-04-0.831D-03-0.646D-03 Coeff-Com: -0.872D-03 0.307D-02 0.294D-02 0.204D-02-0.447D-02-0.145D-01 Coeff-Com: -0.194D-01-0.180D-02 0.145D-01 0.497D-02 0.774D-03 0.308D-01 Coeff-Com: 0.331D+00 0.652D+00 Coeff: 0.106D-04 0.330D-04-0.175D-03-0.645D-04-0.831D-03-0.646D-03 Coeff: -0.872D-03 0.307D-02 0.294D-02 0.204D-02-0.447D-02-0.145D-01 Coeff: -0.194D-01-0.180D-02 0.145D-01 0.497D-02 0.774D-03 0.308D-01 Coeff: 0.331D+00 0.652D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=7.27D-07 DE= 9.97D-10 OVMax= 1.93D-06 SCF Done: E(RB3LYP) = -4819.79599862 A.U. after 24 cycles NFock= 24 Conv=0.34D-08 -V/T= 2.0168 KE= 4.740362037924D+03 PE=-4.869535824573D+04 EE= 2.047170408293D+04 Leave Link 502 at Tue Apr 1 01:05:31 2025, MaxMem= 4026531840 cpu: 10439.1 elap: 581.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 01:05:31 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74599 LenP2D= 215477. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 01:05:32 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 01:05:32 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 01:06:51 2025, MaxMem= 4026531840 cpu: 1416.7 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.63402248D+01 2.66066908D+00-7.32094921D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000526265 0.000043532 -0.000251834 2 1 -0.000697924 -0.000273632 0.000180590 3 6 0.000129346 0.000390400 -0.001744632 4 1 0.000138505 -0.000938217 0.000536509 5 6 0.000333921 -0.000423656 0.000168129 6 1 -0.000080924 -0.000042506 0.000179976 7 1 -0.000439006 0.000188937 0.000216520 8 6 0.000249198 -0.001168957 -0.000678878 9 7 0.000639061 -0.000365106 -0.000811053 10 6 -0.000483501 0.001217228 -0.000500433 11 1 0.000226394 0.000106588 0.000022107 12 7 0.001021456 -0.000050028 0.000479552 13 6 -0.001154314 0.000760188 0.000979140 14 1 0.000004373 -0.000028305 0.000195267 15 6 0.000278629 0.000230604 0.000097306 16 8 -0.000748490 0.000095935 0.000010069 17 7 -0.000905400 0.000228629 0.000458319 18 1 -0.000122376 0.000047261 -0.000119956 19 6 -0.000317139 -0.000098069 0.000439889 20 1 -0.000085899 0.000148360 -0.000391089 21 6 -0.002028304 -0.002238010 0.000806858 22 1 -0.000430999 -0.000356212 -0.000684144 23 1 0.000164372 0.000409094 0.000807828 24 16 0.000251538 0.000173705 -0.001747087 25 6 0.000847566 -0.002580353 0.001322409 26 8 0.000690534 0.000670504 -0.002671865 27 7 -0.001659642 0.000067772 -0.000297723 28 1 -0.000115103 -0.000430192 0.000187632 29 6 0.000589152 -0.000084196 0.000185511 30 1 0.000184629 -0.000320956 -0.000173945 31 6 -0.000042176 0.000863789 -0.000169950 32 1 -0.000011052 -0.000271220 -0.000115827 33 1 0.000008058 0.000370302 -0.000216454 34 16 0.000684599 -0.000126025 -0.001084508 35 6 -0.003027871 0.001433503 0.003115644 36 8 0.002494147 -0.000034183 -0.001665409 37 7 0.000726448 0.000325800 -0.000580733 38 1 0.000278958 0.000575680 0.000345232 39 6 0.000128550 -0.000618889 0.000401247 40 1 0.000591352 -0.000490615 0.000301440 41 6 -0.000332939 -0.001097864 -0.000575629 42 1 0.000219163 0.000460283 -0.000699156 43 1 0.000067963 -0.000187495 0.000615608 44 6 0.001815725 0.000388286 -0.000114959 45 7 -0.000612109 -0.000919043 -0.001719352 46 6 -0.001668326 0.000572132 0.001283546 47 1 0.000377743 -0.000091536 -0.000277754 48 7 0.000005570 -0.000389861 -0.000811231 49 6 -0.000833533 0.000745993 0.001074883 50 1 -0.000286145 -0.000190503 -0.000086398 51 6 -0.001355656 0.000598123 -0.001903736 52 8 0.000961456 -0.001227440 0.001035491 53 26 0.000722190 -0.001523865 0.000738280 54 6 -0.000518022 -0.000680884 0.000078427 55 6 -0.000054538 0.000016994 0.000160597 56 6 -0.000291035 0.001004800 -0.000881830 57 6 -0.000024889 -0.000121714 0.000037475 58 7 -0.000774807 0.001072378 -0.000896065 59 6 -0.000459352 -0.001662103 -0.000712797 60 6 -0.000336798 -0.000213637 0.000383403 61 6 0.000727126 0.001077841 0.000642024 62 6 0.000618924 -0.000231984 0.000441590 63 6 -0.000148297 0.000402678 0.000343925 64 6 0.000466913 0.000329186 -0.000146646 65 6 0.000708544 0.000545336 0.001082711 66 6 -0.000230750 -0.001424597 -0.000341840 67 8 -0.000916632 0.000430890 0.000557099 68 8 0.000868748 0.000379592 -0.000437726 69 7 -0.000217444 -0.000254619 -0.000616306 70 6 -0.001194718 0.000591687 0.000138778 71 6 0.001128579 0.000810818 0.000431487 72 6 0.000682044 -0.000924964 0.001350559 73 6 0.002112953 0.000112611 -0.000034488 74 6 0.000146879 0.000236297 0.000060178 75 6 0.000468140 0.001010631 0.000706453 76 6 0.000324677 -0.000175841 -0.000782807 77 7 0.000028692 0.000589603 0.000035682 78 6 -0.000837185 -0.000671908 -0.000424732 79 6 0.000691049 0.000678784 -0.000021789 80 6 -0.000740946 -0.000452071 -0.000353746 81 6 0.000658991 0.000871108 0.000519486 82 6 -0.000252136 -0.000004422 0.000194997 83 6 0.000087456 0.000154207 0.000016090 84 6 0.000183739 0.000397363 0.000407604 85 7 -0.000315795 0.000002694 0.000807475 86 6 0.000053885 -0.000642619 0.000191626 87 6 0.000317591 0.000358283 -0.000177645 88 6 -0.000863929 -0.000228038 -0.000801819 89 6 -0.000066163 0.000542771 -0.000167889 90 6 0.000155177 0.000025044 -0.000240878 91 6 -0.000082745 0.000436082 -0.000080936 92 6 -0.000324897 0.000333313 -0.000221719 93 6 0.000102183 0.000442096 -0.000495465 94 8 -0.000442445 -0.000460769 0.001196228 95 8 0.000571728 0.000069785 0.000437515 96 1 0.000013040 -0.000016730 0.000015380 97 1 -0.000081812 -0.000007148 -0.000021651 98 1 -0.000002987 0.000040793 0.000018264 99 1 0.000314625 -0.000276067 -0.000107418 100 1 -0.000049398 0.000160749 -0.000074167 101 1 0.000133398 0.000036534 0.000125769 102 1 0.000045860 -0.000028611 -0.000158309 103 1 -0.000018159 -0.000009567 0.000144443 104 1 -0.000075625 0.000202860 0.000025472 105 1 -0.000337952 -0.000102821 0.000178451 106 1 -0.000067863 -0.000189805 -0.000188994 107 1 0.000090214 -0.000187269 0.000081247 108 1 0.000057744 -0.000179649 0.000081453 109 1 -0.000472856 0.000200702 0.000050059 110 1 -0.000099649 -0.000078171 -0.000103061 111 1 -0.000027853 -0.000392843 -0.000522571 112 1 0.000092209 -0.000058274 0.000016411 113 1 0.000217808 -0.000324346 0.000192406 114 1 0.000148691 0.000137202 0.000081432 115 1 -0.000141501 -0.000205001 -0.000242248 116 1 0.000037603 -0.000621991 -0.000079454 117 1 -0.000498994 0.000266080 -0.000846164 118 1 0.000142691 -0.000046484 0.000100437 119 1 0.000055080 -0.000176990 0.000261084 120 1 -0.000373102 -0.000492575 -0.000556634 121 1 0.000217533 0.000713608 -0.000200483 122 1 -0.000056100 0.000056388 0.000016005 123 1 0.000027891 -0.000429496 -0.000665818 124 1 -0.000057728 0.000090341 0.000056892 125 1 0.000609491 0.000472515 -0.000131525 126 1 0.000292390 0.000171941 -0.000158560 127 1 0.000173788 -0.000079446 0.000362109 128 6 0.000048137 0.000869028 0.000916944 129 8 0.000691710 -0.000378276 0.000214895 130 6 -0.000086386 0.000245182 -0.000332577 131 1 0.000211176 -0.000104104 0.000046618 132 1 0.000000316 -0.000035378 0.000086431 133 1 -0.000056356 0.000143876 -0.000057874 134 7 0.000473366 -0.000177336 0.000041844 135 1 -0.000186374 0.000011304 -0.000192422 136 1 0.000090342 -0.000155153 0.000073112 137 6 0.000545720 0.000314263 0.000416423 138 8 -0.001066622 0.000222833 -0.000839264 139 6 -0.000301992 -0.000131580 -0.000129889 140 1 -0.000024407 0.000062840 0.000048709 141 1 0.000013696 -0.000064758 -0.000029246 142 1 0.000018073 0.000024318 0.000020389 143 7 0.001491117 0.001613177 0.002274113 144 1 -0.002194083 -0.000304324 -0.001602833 145 1 -0.000105722 0.000146758 0.000334499 146 6 0.000626538 -0.001034839 0.001142472 147 8 0.000058109 0.000998224 -0.000777387 148 6 -0.000356859 0.000116602 0.000222485 149 1 0.000109366 -0.000030263 0.000163927 150 1 0.000240119 0.000414524 -0.000170480 151 1 0.000034242 0.000004339 0.000122653 152 7 0.000359967 -0.001464527 0.001504394 153 1 -0.000311109 0.000646329 0.000050989 154 1 0.000493438 0.000082118 0.000225279 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115644 RMS 0.000666152 Leave Link 716 at Tue Apr 1 01:06:51 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008614002 RMS 0.000787084 Search for a local minimum. Step number 11 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .78708D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -2.12D-03 DEPred=-3.51D-03 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 1.5000D-01 1.2717D+00 Trust test= 6.03D-01 RLast= 4.24D-01 DXMaxT set to 1.50D-01 ITU= 1 0 -1 1 0 -1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00230 0.00230 0.00234 0.00242 Eigenvalues --- 0.00249 0.00251 0.00256 0.00265 0.00267 Eigenvalues --- 0.00277 0.00303 0.00382 0.00433 0.00434 Eigenvalues --- 0.00449 0.00493 0.00494 0.00529 0.00533 Eigenvalues --- 0.00612 0.00758 0.00767 0.00774 0.00779 Eigenvalues --- 0.00784 0.00788 0.00848 0.00897 0.00917 Eigenvalues --- 0.00945 0.00966 0.01033 0.01053 0.01079 Eigenvalues --- 0.01085 0.01098 0.01150 0.01184 0.01281 Eigenvalues --- 0.01288 0.01327 0.01335 0.01355 0.01374 Eigenvalues --- 0.01389 0.01410 0.01414 0.01468 0.01499 Eigenvalues --- 0.01518 0.01538 0.01544 0.01574 0.01595 Eigenvalues --- 0.01616 0.01669 0.01713 0.01775 0.01805 Eigenvalues --- 0.01856 0.01882 0.01897 0.01922 0.01933 Eigenvalues --- 0.01945 0.01959 0.01987 0.01994 0.02006 Eigenvalues --- 0.02011 0.02028 0.02037 0.02063 0.02076 Eigenvalues --- 0.02098 0.02102 0.02147 0.02175 0.02180 Eigenvalues --- 0.02190 0.02199 0.02213 0.02218 0.02229 Eigenvalues --- 0.02234 0.02244 0.02260 0.02367 0.02370 Eigenvalues --- 0.02394 0.02412 0.02561 0.02567 0.02770 Eigenvalues --- 0.02874 0.03037 0.03182 0.03318 0.03684 Eigenvalues --- 0.03710 0.03771 0.03890 0.03927 0.04105 Eigenvalues --- 0.04137 0.04235 0.04265 0.04333 0.04383 Eigenvalues --- 0.04491 0.04633 0.04891 0.04969 0.05078 Eigenvalues --- 0.05126 0.05139 0.05203 0.05226 0.05267 Eigenvalues --- 0.05356 0.05358 0.05417 0.05423 0.05504 Eigenvalues --- 0.05528 0.05541 0.05592 0.05653 0.05665 Eigenvalues --- 0.05750 0.05877 0.06035 0.06203 0.06257 Eigenvalues --- 0.06361 0.06741 0.06865 0.06898 0.07048 Eigenvalues --- 0.07086 0.07094 0.07103 0.07115 0.07153 Eigenvalues --- 0.07184 0.07204 0.07249 0.07265 0.07413 Eigenvalues --- 0.07464 0.07529 0.07735 0.08302 0.08561 Eigenvalues --- 0.08964 0.09278 0.09393 0.09455 0.09615 Eigenvalues --- 0.09678 0.09696 0.09784 0.10577 0.10744 Eigenvalues --- 0.11216 0.11656 0.11966 0.12432 0.12494 Eigenvalues --- 0.12803 0.12879 0.12943 0.13097 0.13134 Eigenvalues --- 0.13352 0.13902 0.14068 0.14478 0.14913 Eigenvalues --- 0.15528 0.15677 0.15695 0.15883 0.15979 Eigenvalues --- 0.15984 0.15987 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16013 0.16025 0.16058 0.16157 0.16350 Eigenvalues --- 0.16631 0.16986 0.17177 0.17211 0.17388 Eigenvalues --- 0.17930 0.18184 0.18876 0.19002 0.19172 Eigenvalues --- 0.19213 0.19404 0.19579 0.19801 0.20173 Eigenvalues --- 0.20396 0.21052 0.21191 0.21503 0.21569 Eigenvalues --- 0.21705 0.21939 0.21989 0.22084 0.22394 Eigenvalues --- 0.22583 0.22632 0.22693 0.22766 0.23031 Eigenvalues --- 0.23319 0.23355 0.23375 0.23677 0.23755 Eigenvalues --- 0.23781 0.23800 0.23829 0.23945 0.24046 Eigenvalues --- 0.24317 0.24411 0.24568 0.24682 0.24820 Eigenvalues --- 0.24887 0.24910 0.24940 0.24964 0.24971 Eigenvalues --- 0.24973 0.24981 0.24983 0.24984 0.24985 Eigenvalues --- 0.24987 0.24988 0.24991 0.24994 0.24994 Eigenvalues --- 0.24996 0.24996 0.24998 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25269 0.26276 0.26450 0.26856 0.27278 Eigenvalues --- 0.27663 0.27787 0.28083 0.28159 0.28385 Eigenvalues --- 0.28434 0.28599 0.28614 0.28698 0.28780 Eigenvalues --- 0.29596 0.30329 0.30534 0.30577 0.30829 Eigenvalues --- 0.31367 0.31510 0.32250 0.32382 0.32424 Eigenvalues --- 0.32479 0.32537 0.32754 0.33013 0.33423 Eigenvalues --- 0.33469 0.33538 0.33781 0.33876 0.33896 Eigenvalues --- 0.33907 0.33934 0.33948 0.33959 0.33973 Eigenvalues --- 0.33981 0.33996 0.34050 0.34061 0.34098 Eigenvalues --- 0.34138 0.34147 0.34170 0.34182 0.34193 Eigenvalues --- 0.34194 0.34207 0.34212 0.34229 0.34259 Eigenvalues --- 0.34261 0.34272 0.34276 0.34291 0.34320 Eigenvalues --- 0.34323 0.34375 0.34379 0.34393 0.34407 Eigenvalues --- 0.34413 0.34415 0.34426 0.34430 0.34480 Eigenvalues --- 0.34486 0.34488 0.34492 0.34505 0.34512 Eigenvalues --- 0.34522 0.34528 0.34537 0.34593 0.34614 Eigenvalues --- 0.34621 0.34757 0.34833 0.35131 0.35517 Eigenvalues --- 0.35635 0.35678 0.35714 0.36000 0.36052 Eigenvalues --- 0.36107 0.36134 0.36258 0.36386 0.36533 Eigenvalues --- 0.36684 0.37084 0.37490 0.37627 0.38652 Eigenvalues --- 0.38717 0.39357 0.39621 0.40177 0.40622 Eigenvalues --- 0.41318 0.41936 0.42565 0.42884 0.43015 Eigenvalues --- 0.44114 0.44646 0.44739 0.44842 0.45083 Eigenvalues --- 0.45295 0.45454 0.45608 0.45665 0.45842 Eigenvalues --- 0.45975 0.46029 0.46188 0.46276 0.46550 Eigenvalues --- 0.47104 0.47544 0.48038 0.48301 0.48634 Eigenvalues --- 0.48877 0.48935 0.49070 0.49370 0.50292 Eigenvalues --- 0.50453 0.50701 0.51115 0.51405 0.52096 Eigenvalues --- 0.52389 0.52786 0.53237 0.53676 0.55594 Eigenvalues --- 0.60418 0.61866 0.76246 0.78420 0.79989 Eigenvalues --- 0.81421 0.83082 0.90322 0.91092 0.91985 Eigenvalues --- 0.92959 0.93186 0.93574 0.93923 1.19977 Eigenvalues --- 3.75287 RFO step: Lambda=-4.11346019D-03 EMin= 2.07098951D-03 Quartic linear search produced a step of -0.19783. Iteration 1 RMS(Cart)= 0.10151470 RMS(Int)= 0.00172790 Iteration 2 RMS(Cart)= 0.00348209 RMS(Int)= 0.00023523 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00023521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023521 ITry= 1 IFail=0 DXMaxC= 7.19D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93788 -0.00010 -0.00097 0.00467 0.00370 1.94158 R2 2.77389 -0.00098 -0.00030 0.00198 0.00168 2.77557 R3 2.60303 -0.00118 0.00014 -0.00299 -0.00285 2.60018 R4 2.07041 -0.00023 0.00001 -0.00001 0.00000 2.07041 R5 2.94561 0.00034 -0.00059 0.00480 0.00421 2.94982 R6 2.90273 -0.00004 -0.00006 -0.00194 -0.00200 2.90072 R7 2.07594 -0.00009 0.00011 -0.00066 -0.00056 2.07538 R8 2.06490 0.00039 0.00009 0.00077 0.00086 2.06577 R9 2.82971 -0.00040 -0.00021 0.00012 -0.00009 2.82962 R10 2.62415 0.00024 -0.00012 0.00228 0.00216 2.62631 R11 2.60649 0.00009 0.00025 -0.00194 -0.00169 2.60480 R12 2.50959 -0.00058 -0.00032 0.00215 0.00183 2.51143 R13 2.04041 -0.00005 -0.00000 0.00007 0.00007 2.04048 R14 2.58661 0.00051 0.00054 -0.00503 -0.00449 2.58212 R15 2.59455 -0.00022 -0.00014 0.00228 0.00214 2.59669 R16 3.73501 0.00018 0.00025 0.00251 0.00276 3.73777 R17 2.03805 0.00013 0.00004 0.00006 0.00010 2.03815 R18 2.31800 0.00009 -0.00007 0.00048 0.00042 2.31841 R19 2.57393 0.00017 0.00032 -0.00008 0.00024 2.57417 R20 1.91582 -0.00017 0.00006 -0.00035 -0.00029 1.91553 R21 2.76057 0.00096 0.00043 0.00346 0.00389 2.76446 R22 2.59901 0.00088 0.00018 0.00193 0.00212 2.60112 R23 2.06779 0.00024 -0.00005 0.00145 0.00140 2.06919 R24 2.91260 0.00149 -0.00009 0.00603 0.00594 2.91855 R25 2.91618 0.00011 -0.00003 -0.00574 -0.00576 2.91041 R26 2.06963 0.00019 0.00013 0.00013 0.00026 2.06989 R27 2.06674 -0.00066 0.00002 -0.00196 -0.00195 2.06479 R28 3.46385 0.00276 -0.00038 0.00556 0.00518 3.46902 R29 3.55924 0.00229 -0.00017 0.01976 0.01959 3.57884 R30 2.32828 0.00284 -0.00047 0.00526 0.00479 2.33308 R31 2.54765 -0.00027 0.00079 -0.00076 0.00004 2.54769 R32 1.91206 -0.00036 0.00005 -0.00125 -0.00120 1.91086 R33 2.74494 0.00067 0.00005 0.00092 0.00098 2.74592 R34 2.58340 -0.00025 -0.00020 -0.00318 -0.00338 2.58002 R35 2.07043 -0.00008 -0.00000 -0.00022 -0.00022 2.07021 R36 2.90381 0.00215 0.00038 0.00447 0.00486 2.90866 R37 2.91405 0.00118 0.00064 -0.00190 -0.00119 2.91286 R38 2.06707 -0.00000 -0.00003 -0.00008 -0.00011 2.06696 R39 2.06602 -0.00001 0.00001 -0.00019 -0.00018 2.06585 R40 3.48142 0.00063 0.00038 0.00174 0.00218 3.48360 R41 3.55902 0.00038 -0.00003 0.00257 0.00255 3.56157 R42 2.33461 0.00004 -0.00007 0.00183 0.00176 2.33638 R43 2.55841 0.00084 0.00040 -0.00373 -0.00333 2.55508 R44 1.92750 0.00070 -0.00005 0.00374 0.00369 1.93118 R45 2.76152 0.00318 0.00114 0.00173 0.00293 2.76445 R46 2.06570 0.00008 -0.00007 0.00097 0.00090 2.06660 R47 2.91282 -0.00205 -0.00028 -0.00804 -0.00834 2.90448 R48 2.91925 0.00045 0.00026 -0.00761 -0.00735 2.91189 R49 2.06733 -0.00039 -0.00014 0.00100 0.00086 2.06819 R50 2.07347 0.00032 -0.00001 0.00083 0.00082 2.07429 R51 2.83303 -0.00169 -0.00032 -0.00620 -0.00653 2.82650 R52 2.61530 0.00002 0.00008 -0.00092 -0.00082 2.61448 R53 2.62106 -0.00111 -0.00008 -0.00276 -0.00290 2.61816 R54 2.49568 -0.00092 -0.00008 0.00091 0.00085 2.49653 R55 2.04055 0.00046 0.00006 0.00178 0.00184 2.04239 R56 2.61750 0.00002 0.00018 -0.00490 -0.00474 2.61277 R57 2.58060 -0.00060 -0.00031 0.00308 0.00274 2.58335 R58 3.69112 -0.00065 0.00018 0.00283 0.00296 3.69409 R59 2.03761 -0.00016 0.00017 -0.00110 -0.00093 2.03667 R60 2.33317 0.00068 -0.00027 0.00320 0.00293 2.33610 R61 2.57196 -0.00141 0.00022 -0.00226 -0.00204 2.56992 R62 3.69347 -0.00098 0.00192 -0.01832 -0.01640 3.67708 R63 3.82607 -0.00032 -0.00041 0.00874 0.00831 3.83439 R64 3.90923 0.00058 -0.00111 0.00478 0.00365 3.91287 R65 3.86795 -0.00085 0.00026 -0.00536 -0.00513 3.86282 R66 2.62196 -0.00017 -0.00009 0.00114 0.00107 2.62302 R67 2.64108 0.00041 0.00004 -0.00107 -0.00103 2.64005 R68 2.06214 0.00004 0.00011 0.00079 0.00089 2.06304 R69 2.61159 0.00113 0.00011 -0.00135 -0.00123 2.61036 R70 2.63663 0.00032 0.00010 0.00180 0.00191 2.63854 R71 2.04906 -0.00001 0.00004 -0.00024 -0.00020 2.04886 R72 2.62524 0.00067 0.00034 0.00114 0.00146 2.62670 R73 2.63806 -0.00167 0.00012 0.00057 0.00069 2.63875 R74 2.05021 -0.00065 -0.00010 -0.00210 -0.00221 2.04800 R75 2.64575 0.00001 0.00001 -0.00180 -0.00178 2.64397 R76 2.61723 -0.00001 0.00002 0.00112 0.00114 2.61837 R77 2.04907 0.00003 0.00001 0.00005 0.00006 2.04913 R78 2.61588 -0.00004 -0.00000 -0.00215 -0.00215 2.61373 R79 2.61078 0.00124 -0.00069 0.00982 0.00913 2.61991 R80 2.75552 -0.00005 -0.00010 -0.00192 -0.00202 2.75350 R81 2.59070 0.00143 -0.00027 0.00468 0.00442 2.59512 R82 2.83185 0.00047 -0.00023 0.00100 0.00077 2.83262 R83 2.73973 -0.00007 0.00041 -0.00222 -0.00180 2.73794 R84 2.83178 0.00014 0.00021 0.00016 0.00037 2.83215 R85 2.07635 -0.00008 -0.00000 -0.00009 -0.00009 2.07626 R86 2.07926 0.00005 -0.00005 0.00021 0.00017 2.07943 R87 2.07320 0.00015 -0.00030 0.00127 0.00096 2.07416 R88 2.95125 -0.00016 -0.00082 0.00081 -0.00000 2.95124 R89 2.06666 0.00001 -0.00007 0.00071 0.00064 2.06730 R90 2.06972 -0.00015 0.00008 -0.00075 -0.00067 2.06905 R91 2.93599 -0.00003 -0.00023 0.00542 0.00518 2.94117 R92 2.06775 0.00014 -0.00003 0.00075 0.00072 2.06847 R93 2.07581 0.00003 0.00005 0.00021 0.00026 2.07607 R94 2.38125 -0.00100 -0.00003 -0.00280 -0.00283 2.37841 R95 2.38067 -0.00079 0.00026 -0.00436 -0.00409 2.37657 R96 2.57686 -0.00017 0.00016 -0.00490 -0.00473 2.57214 R97 2.60150 -0.00122 -0.00005 0.00216 0.00210 2.60360 R98 2.73401 0.00149 -0.00028 0.00180 0.00153 2.73554 R99 2.60237 -0.00017 -0.00002 -0.00185 -0.00188 2.60049 R100 2.83750 -0.00004 0.00008 -0.00103 -0.00095 2.83655 R101 2.75112 -0.00070 0.00040 0.00528 0.00567 2.75679 R102 2.83585 -0.00039 0.00034 0.00024 0.00058 2.83643 R103 2.07110 0.00003 0.00002 -0.00001 0.00001 2.07111 R104 2.07743 0.00001 0.00003 -0.00018 -0.00016 2.07727 R105 2.06507 0.00012 0.00002 0.00018 0.00020 2.06527 R106 2.90326 -0.00040 0.00002 -0.00250 -0.00248 2.90078 R107 2.06558 -0.00034 -0.00008 -0.00110 -0.00118 2.06440 R108 2.06582 0.00042 0.00013 0.00106 0.00119 2.06700 R109 2.06963 0.00012 -0.00002 0.00066 0.00064 2.07027 R110 2.07176 -0.00020 0.00002 -0.00130 -0.00128 2.07048 R111 2.57944 -0.00144 0.00003 -0.00551 -0.00549 2.57396 R112 2.57243 0.00008 -0.00009 0.00325 0.00319 2.57562 R113 2.73373 -0.00063 0.00010 -0.00198 -0.00190 2.73183 R114 2.60297 -0.00042 0.00012 -0.00013 -0.00001 2.60296 R115 2.83796 -0.00008 0.00006 -0.00090 -0.00084 2.83712 R116 2.75743 0.00016 -0.00026 0.00008 -0.00020 2.75724 R117 2.83791 -0.00048 0.00013 -0.00133 -0.00121 2.83670 R118 2.07672 -0.00014 -0.00006 -0.00031 -0.00036 2.07636 R119 2.07629 0.00005 0.00002 -0.00001 0.00001 2.07630 R120 2.06445 -0.00014 -0.00006 -0.00041 -0.00047 2.06398 R121 2.90451 -0.00008 0.00005 -0.00027 -0.00022 2.90428 R122 2.06275 0.00015 0.00006 0.00043 0.00049 2.06323 R123 2.06758 -0.00009 0.00000 -0.00025 -0.00025 2.06733 R124 2.07056 -0.00004 -0.00007 0.00065 0.00058 2.07114 R125 2.07252 -0.00008 0.00006 -0.00091 -0.00086 2.07166 R126 2.59690 0.00024 -0.00010 -0.00200 -0.00210 2.59480 R127 2.56919 -0.00098 -0.00014 0.00182 0.00166 2.57086 R128 2.75025 0.00068 0.00016 -0.00004 0.00012 2.75037 R129 2.58822 -0.00024 0.00001 -0.00019 -0.00018 2.58804 R130 2.83405 0.00019 0.00010 0.00015 0.00025 2.83430 R131 2.76283 -0.00091 -0.00027 0.00202 0.00174 2.76456 R132 2.84011 -0.00141 -0.00035 0.00030 -0.00005 2.84006 R133 2.07588 -0.00001 0.00002 -0.00013 -0.00011 2.07577 R134 2.07700 -0.00002 0.00004 -0.00031 -0.00027 2.07673 R135 2.06718 -0.00004 -0.00000 -0.00022 -0.00022 2.06695 R136 2.93549 -0.00027 -0.00027 0.00268 0.00241 2.93790 R137 2.07377 -0.00011 0.00001 -0.00062 -0.00061 2.07316 R138 2.07055 0.00014 0.00006 0.00052 0.00058 2.07113 R139 2.95107 0.00053 -0.00004 0.01072 0.01067 2.96175 R140 2.07361 -0.00000 0.00005 0.00013 0.00018 2.07378 R141 2.07285 -0.00002 0.00008 -0.00061 -0.00054 2.07231 R142 2.38459 0.00017 0.00009 -0.00316 -0.00307 2.38151 R143 2.37007 -0.00033 -0.00000 -0.00160 -0.00160 2.36847 R144 2.32240 -0.00076 -0.00027 0.00111 0.00084 2.32324 R145 2.87729 0.00001 -0.00021 0.00107 0.00086 2.87815 R146 2.07363 0.00006 0.00002 -0.00019 -0.00017 2.07346 R147 2.06786 0.00006 -0.00002 0.00010 0.00008 2.06794 R148 2.06307 0.00005 -0.00002 0.00028 0.00026 2.06334 R149 1.90677 0.00016 0.00001 0.00039 0.00040 1.90717 R150 1.90664 -0.00011 -0.00001 -0.00048 -0.00049 1.90615 R151 2.31002 0.00115 0.00001 0.00190 0.00191 2.31192 R152 2.87974 0.00002 -0.00004 0.00169 0.00165 2.88139 R153 2.07104 -0.00001 -0.00000 -0.00011 -0.00012 2.07092 R154 2.06886 0.00001 0.00002 -0.00001 0.00001 2.06886 R155 2.06563 0.00002 0.00000 -0.00001 -0.00001 2.06562 R156 1.93531 0.00210 -0.00049 0.00698 0.00649 1.94181 R157 1.90677 0.00032 -0.00006 0.00088 0.00082 1.90758 R158 2.32276 -0.00053 -0.00003 0.00034 0.00031 2.32308 R159 2.86906 0.00058 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-0.03183 D396 -0.01458 0.00018 -0.00026 0.01780 0.01755 0.00296 D397 3.13236 0.00007 -0.00014 0.00540 0.00525 3.13762 D398 0.01533 -0.00026 0.00021 -0.02063 -0.02040 -0.00507 D399 -3.12194 -0.00028 -0.00047 -0.01511 -0.01556 -3.13750 D400 -3.13191 -0.00015 0.00008 -0.00755 -0.00747 -3.13938 D401 0.01401 -0.00017 -0.00060 -0.00203 -0.00264 0.01137 D402 -1.06813 0.00003 0.00047 0.00345 0.00392 -1.06421 D403 1.02734 0.00001 0.00032 0.00396 0.00429 1.03163 D404 3.12586 0.00005 0.00033 0.00417 0.00450 3.13037 D405 2.08002 -0.00009 0.00062 -0.01173 -0.01112 2.06890 D406 -2.10770 -0.00011 0.00047 -0.01122 -0.01076 -2.11845 D407 -0.00918 -0.00007 0.00048 -0.01101 -0.01054 -0.01971 D408 3.14001 0.00015 -0.00062 0.02153 0.02092 -3.12225 D409 -0.01204 0.00027 -0.00010 0.01802 0.01792 0.00589 D410 -0.00575 0.00018 0.00004 0.01619 0.01624 0.01049 D411 3.12539 0.00031 0.00056 0.01268 0.01324 3.13863 D412 -1.78640 -0.00032 -0.00547 0.05407 0.04860 -1.73780 D413 0.36212 0.00010 -0.00391 0.03647 0.03258 0.39470 D414 2.39556 0.00047 -0.00350 0.03535 0.03183 2.42740 D415 1.36033 -0.00035 -0.00628 0.06064 0.05435 1.41469 D416 -2.77433 0.00007 -0.00472 0.04304 0.03833 -2.73600 D417 -0.74089 0.00044 -0.00431 0.04192 0.03759 -0.70330 D418 -1.93378 0.00142 0.01198 -0.03359 -0.02163 -1.95540 D419 0.19846 0.00066 0.01107 -0.02437 -0.01330 0.18517 D420 2.23972 0.00072 0.01084 -0.03025 -0.01941 2.22030 D421 2.21428 0.00074 0.01010 -0.01460 -0.00451 2.20976 D422 -1.93667 -0.00001 0.00920 -0.00538 0.00382 -1.93285 D423 0.10459 0.00005 0.00897 -0.01126 -0.00230 0.10229 D424 0.19847 0.00049 0.00987 -0.01526 -0.00539 0.19308 D425 2.33071 -0.00027 0.00896 -0.00604 0.00294 2.33365 D426 -1.91122 -0.00021 0.00873 -0.01192 -0.00317 -1.91439 D427 0.18353 0.00085 0.00336 0.10132 0.10448 0.28801 D428 -2.95884 -0.00006 0.00279 -0.05313 -0.05012 -3.00896 D429 -1.98045 0.00093 0.00403 0.09173 0.09555 -1.88490 D430 1.16036 0.00002 0.00346 -0.06272 -0.05905 1.10132 D431 2.32536 0.00085 0.00387 0.09806 0.10171 2.42707 D432 -0.81701 -0.00006 0.00330 -0.05639 -0.05288 -0.86989 D433 -1.44275 0.00030 -0.00189 0.02599 0.02411 -1.41864 D434 0.66129 0.00022 -0.00141 0.02382 0.02242 0.68371 D435 2.77454 0.00023 -0.00206 0.02540 0.02335 2.79789 D436 1.65844 0.00006 -0.00221 0.01335 0.01113 1.66957 D437 -2.52071 -0.00003 -0.00173 0.01118 0.00944 -2.51127 D438 -0.40746 -0.00001 -0.00239 0.01276 0.01037 -0.39709 D439 -1.82472 0.00014 0.00038 0.00588 0.00623 -1.81849 D440 0.28814 0.00014 0.00026 0.00667 0.00691 0.29505 D441 2.41840 0.00012 0.00030 0.00606 0.00633 2.42473 D442 1.27510 -0.00020 0.00087 -0.01799 -0.01710 1.25801 D443 -2.89522 -0.00020 0.00075 -0.01720 -0.01642 -2.91164 D444 -0.76496 -0.00023 0.00079 -0.01781 -0.01700 -0.78196 D445 -2.21371 -0.00003 -0.00363 0.01748 0.01385 -2.19986 D446 -0.10930 0.00003 -0.00337 0.01385 0.01048 -0.09882 D447 2.01895 -0.00013 -0.00309 0.01188 0.00879 2.02775 D448 0.91970 0.00037 0.00034 0.01745 0.01780 0.93751 D449 3.02411 0.00044 0.00060 0.01382 0.01443 3.03854 D450 -1.13082 0.00027 0.00088 0.01186 0.01275 -1.11808 Item Value Threshold Converged? Maximum Force 0.008614 0.002500 NO RMS Force 0.000787 0.001667 YES Maximum Displacement 0.718621 0.010000 NO RMS Displacement 0.102132 0.006667 NO Predicted change in Energy=-2.726286D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 01:06:52 2025, MaxMem= 4026531840 cpu: 6.8 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.570640 6.326614 18.136258 2 1 0 21.991062 5.389592 18.165750 3 6 0 21.479136 6.954437 19.460926 4 1 0 20.424210 7.186297 19.644630 5 6 0 22.006250 5.987412 20.567118 6 1 0 23.104100 5.997643 20.539565 7 1 0 21.707692 6.404063 21.532652 8 6 0 21.526807 4.580044 20.389457 9 7 0 22.106005 3.778035 19.413335 10 6 0 21.402103 2.651776 19.461024 11 1 0 21.602925 1.794185 18.836428 12 7 0 20.409075 2.652147 20.399607 13 6 0 20.490331 3.893040 20.984207 14 1 0 19.820667 4.192756 21.774758 15 6 0 22.219874 8.294552 19.568676 16 8 0 22.155522 8.978975 20.584839 17 7 0 13.018538 3.196583 26.295594 18 1 0 13.466157 3.076460 27.197094 19 6 0 13.886868 2.958462 25.142624 20 1 0 14.240335 3.908091 24.727625 21 6 0 15.084728 2.072083 25.548485 22 1 0 14.718821 1.139366 25.991105 23 1 0 15.655049 1.806190 24.655231 24 16 0 16.261614 2.815317 26.745330 25 6 0 13.174336 2.237153 23.983316 26 8 0 13.570746 2.440131 22.831830 27 7 0 12.108049 3.433315 20.098196 28 1 0 12.798336 4.138422 20.319146 29 6 0 12.283773 2.691607 18.861094 30 1 0 11.463447 2.897253 18.164740 31 6 0 13.638446 3.031700 18.214310 32 1 0 14.449116 2.715890 18.877223 33 1 0 13.724089 2.474053 17.277946 34 16 0 13.837578 4.836775 17.897573 35 6 0 12.234367 1.169461 19.099005 36 8 0 11.751512 0.414375 18.247373 37 7 0 12.830934 0.754483 20.239199 38 1 0 13.063750 1.438813 20.961588 39 6 0 12.867880 -0.655394 20.627670 40 1 0 12.999520 -1.240713 19.713327 41 6 0 14.013230 -0.964972 21.604737 42 1 0 13.848380 -0.416068 22.537112 43 1 0 13.930821 -2.032282 21.847499 44 6 0 15.384212 -0.690516 21.073453 45 7 0 16.008990 -1.559383 20.196606 46 6 0 17.191880 -1.005031 19.999658 47 1 0 17.960975 -1.434508 19.373449 48 7 0 17.402584 0.166795 20.702550 49 6 0 16.228708 0.365822 21.374283 50 1 0 16.060775 1.221574 22.007573 51 6 0 11.493974 -0.978088 21.246252 52 8 0 11.272565 -0.917086 22.460941 53 26 0 19.003241 1.288658 20.676696 54 6 0 20.737803 -0.995377 18.808264 55 6 0 20.326431 0.060116 23.516427 56 6 0 17.264572 3.651842 22.501510 57 6 0 17.657847 2.578662 17.804055 58 7 0 20.265026 -0.139899 21.068307 59 6 0 20.908379 -0.988584 20.185769 60 6 0 21.776755 -1.919560 20.894512 61 6 0 21.648605 -1.622407 22.229116 62 6 0 20.711256 -0.521717 22.324167 63 6 0 22.347773 -2.266625 23.387681 64 6 0 22.667151 -2.950274 20.268654 65 6 0 24.132012 -2.448978 20.063986 66 6 0 25.184447 -3.170757 20.954941 67 8 0 26.376844 -3.034253 20.575949 68 8 0 24.818092 -3.776239 21.994558 69 7 0 18.823462 1.770447 22.639521 70 6 0 19.443906 1.131327 23.668703 71 6 0 19.082771 1.709699 24.945640 72 6 0 18.209776 2.735945 24.665626 73 6 0 18.059899 2.762571 23.214761 74 6 0 19.590882 1.227201 26.273092 75 6 0 17.516050 3.670605 25.613298 76 6 0 18.464100 4.455999 26.530174 77 7 0 17.709539 2.843996 20.235505 78 6 0 17.101890 3.687973 21.115121 79 6 0 16.249770 4.631242 20.426677 80 6 0 16.367866 4.344260 19.084661 81 6 0 17.283865 3.212168 18.994168 82 6 0 15.396308 5.654002 21.119196 83 6 0 15.714222 5.010493 17.908977 84 6 0 16.031214 6.507181 17.762540 85 7 0 19.152682 0.847148 18.686435 86 6 0 18.510545 1.495982 17.660711 87 6 0 18.878457 0.911679 16.379497 88 6 0 19.753621 -0.107267 16.646811 89 6 0 19.909520 -0.120159 18.101368 90 6 0 18.359405 1.371549 15.049590 91 6 0 20.439299 -1.029850 15.678627 92 6 0 19.793363 -2.434658 15.516500 93 6 0 20.651211 -3.624762 16.067997 94 8 0 21.598549 -3.361846 16.856435 95 8 0 20.188535 -4.757476 15.796423 96 1 0 17.267842 1.269131 14.981872 97 1 0 18.595848 2.427303 14.856734 98 1 0 18.792264 0.782506 14.235941 99 1 0 14.775517 5.175959 21.889499 100 1 0 16.000658 6.423459 21.619105 101 1 0 14.728065 6.159280 20.418434 102 1 0 19.649487 0.133125 26.300417 103 1 0 20.600250 1.606774 26.486255 104 1 0 18.932343 1.537357 27.088293 105 1 0 22.726814 -1.510496 24.088932 106 1 0 21.668378 -2.918378 23.957321 107 1 0 23.199278 -2.866886 23.042212 108 1 0 18.811178 -2.477818 16.004079 109 1 0 19.604268 -2.643827 14.456752 110 1 0 15.701136 7.079593 18.634432 111 1 0 17.112138 6.649066 17.649914 112 1 0 15.536867 6.919631 16.875224 113 1 0 19.039153 3.793916 27.183919 114 1 0 19.175923 5.018075 25.915696 115 1 0 17.907306 5.163386 27.154703 116 1 0 24.427785 -2.553530 19.015318 117 1 0 24.214398 -1.378200 20.295482 118 1 0 20.460263 -0.529308 14.702626 119 1 0 21.480301 -1.190463 15.981487 120 1 0 22.714917 -3.821542 20.928484 121 1 0 22.266218 -3.274694 19.302841 122 1 0 17.238100 2.968461 16.883352 123 1 0 16.708074 4.393497 23.062570 124 1 0 20.764496 -0.353024 24.418050 125 1 0 21.274040 -1.747463 18.226326 126 1 0 16.043546 4.521807 16.989850 127 1 0 16.932804 4.399353 25.045701 128 6 0 20.529392 6.467658 17.247909 129 8 0 19.703740 7.375088 17.327331 130 6 0 20.523370 5.451414 16.113492 131 1 0 21.219042 5.761735 15.323778 132 1 0 20.817726 4.455220 16.457676 133 1 0 19.518789 5.410582 15.687663 134 7 0 22.965528 8.639581 18.482160 135 1 0 22.925726 8.070483 17.649640 136 1 0 23.415412 9.542337 18.472155 137 6 0 12.003588 4.124186 26.231897 138 8 0 11.618484 4.613147 25.178635 139 6 0 11.326577 4.437433 27.561727 140 1 0 10.351282 3.938552 27.591383 141 1 0 11.904660 4.120093 28.435623 142 1 0 11.147771 5.514395 27.616539 143 7 0 12.229048 1.343028 24.336249 144 1 0 11.840298 0.668342 23.665762 145 1 0 11.985893 1.248074 25.311363 146 6 0 10.949976 3.371261 20.818629 147 8 0 10.029686 2.619284 20.504271 148 6 0 10.885187 4.287020 22.029212 149 1 0 10.639413 3.700003 22.917503 150 1 0 11.821958 4.813852 22.227308 151 1 0 10.084513 5.019465 21.876310 152 7 0 10.546346 -1.339194 20.340137 153 1 0 10.714923 -1.046437 19.375964 154 1 0 9.590163 -1.292351 20.672220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0241725 0.0159336 0.0152243 Leave Link 202 at Tue Apr 1 01:06:52 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18621.8308382252 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 01:06:52 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74385 LenP2D= 214716. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.27D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1292 1279 1285 1291 1292 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 01:06:55 2025, MaxMem= 4026531840 cpu: 61.3 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 01:06:55 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.010869 0.017144 -0.011236 Rot= 1.000000 -0.000044 0.000135 0.000307 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92641566567 Leave Link 401 at Tue Apr 1 01:07:06 2025, MaxMem= 4026531840 cpu: 186.4 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.72010293576 DIIS: error= 3.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.72010293576 IErMin= 1 ErrMin= 3.12D-03 ErrMax= 3.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-02 BMatP= 4.31D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.940 Goal= None Shift= 0.000 GapD= 0.940 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.77D-04 MaxDP=2.96D-02 OVMax= 5.70D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.77D-04 CP: 9.99D-01 E= -4819.79021671646 Delta-E= -0.070113780701 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79021671646 IErMin= 2 ErrMin= 1.40D-03 ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-03 BMatP= 4.31D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: -0.113D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.112D-01 0.101D+01 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=6.98D-04 MaxDP=1.95D-01 DE=-7.01D-02 OVMax= 5.99D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 6.95D-04 CP: 9.97D-01 8.01D-01 E= -4818.93304445704 Delta-E= 0.857172259417 Rises=F Damp=F DIIS: error= 2.79D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79021671646 IErMin= 2 ErrMin= 1.40D-03 ErrMax= 2.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-01 BMatP= 2.18D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.975D+00 0.246D-01 Coeff: 0.000D+00 0.975D+00 0.246D-01 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=4.03D-04 MaxDP=9.65D-02 DE= 8.57D-01 OVMax= 4.48D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.15D-04 CP: 9.99D-01 8.20D-01 5.10D-01 E= -4819.55673725640 Delta-E= -0.623692799363 Rises=F Damp=F DIIS: error= 2.25D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79021671646 IErMin= 2 ErrMin= 1.40D-03 ErrMax= 2.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-01 BMatP= 2.18D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.939D+00 0.000D+00 0.614D-01 Coeff: 0.000D+00 0.939D+00 0.000D+00 0.614D-01 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=6.51D-02 DE=-6.24D-01 OVMax= 3.01D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.92D-05 CP: 9.99D-01 9.43D-01 1.57D-01 5.67D-01 E= -4819.77389187314 Delta-E= -0.217154616734 Rises=F Damp=F DIIS: error= 5.76D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79021671646 IErMin= 2 ErrMin= 1.40D-03 ErrMax= 5.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 2.18D-03 IDIUse=3 WtCom= 1.16D-01 WtEn= 8.84D-01 Coeff-Com: -0.438D-01 0.655D+00 0.864D-02-0.887D-01 0.469D+00 Coeff-En: 0.000D+00 0.769D+00 0.000D+00 0.000D+00 0.231D+00 Coeff: -0.510D-02 0.756D+00 0.101D-02-0.103D-01 0.258D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=3.27D-02 DE=-2.17D-01 OVMax= 1.77D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 3.12D-05 CP: 9.99D-01 1.04D+00 1.35D-02 8.84D-02 5.97D-01 E= -4819.79186120133 Delta-E= -0.017969328190 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4819.79186120133 IErMin= 6 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 2.18D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.345D-01 0.466D+00 0.755D-02-0.143D-01 0.214D+00 0.362D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.150D+00 0.850D+00 Coeff: -0.341D-01 0.460D+00 0.746D-02-0.141D-01 0.213D+00 0.368D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=7.55D-03 DE=-1.80D-02 OVMax= 3.79D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 9.99D-01 1.04D+00 3.91D-02 1.77D-01 4.52D-01 CP: 3.22D-01 E= -4819.79286001813 Delta-E= -0.000998816806 Rises=F Damp=F DIIS: error= 5.97D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.79286001813 IErMin= 7 ErrMin= 5.97D-04 ErrMax= 5.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.97D-03 Coeff-Com: -0.181D-01 0.225D+00 0.327D-02-0.294D-01 0.174D+00 0.241D+00 Coeff-Com: 0.404D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.229D+00 Coeff-En: 0.771D+00 Coeff: -0.180D-01 0.224D+00 0.325D-02-0.292D-01 0.173D+00 0.241D+00 Coeff: 0.406D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=4.08D-03 DE=-9.99D-04 OVMax= 2.60D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 9.99D-01 1.03D+00 5.59D-02 2.54D-01 5.78D-01 CP: 2.12D-01 5.91D-01 E= -4819.79255930204 Delta-E= 0.000300716096 Rises=F Damp=F DIIS: error= 6.36D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -4819.79286001813 IErMin= 7 ErrMin= 5.97D-04 ErrMax= 6.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-04 BMatP= 2.97D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.97D-03 EnCoef did 2 forward-backward iterations Coeff-Com: -0.862D-02 0.972D-01 0.214D-02-0.144D-01 0.590D-01 0.234D+00 Coeff-Com: 0.349D+00 0.282D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.258D+00 Coeff-En: 0.440D+00 0.302D+00 Coeff: -0.857D-02 0.966D-01 0.212D-02-0.143D-01 0.586D-01 0.234D+00 Coeff: 0.349D+00 0.283D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=5.45D-03 DE= 3.01D-04 OVMax= 3.41D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 5.84D-06 CP: 9.99D-01 1.05D+00 3.30D-02 1.63D-01 5.45D-01 CP: 4.92D-01 5.61D-01 4.17D-01 E= -4819.79305822508 Delta-E= -0.000498923044 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.79305822508 IErMin= 9 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 2.97D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 EnCoef did 3 forward-backward iterations Coeff-Com: -0.299D-02 0.285D-01 0.912D-03-0.462D-02 0.130D-01 0.130D+00 Coeff-Com: 0.212D+00 0.227D+00 0.396D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.193D-01 0.116D+00 0.864D+00 Coeff: -0.299D-02 0.284D-01 0.911D-03-0.461D-02 0.130D-01 0.129D+00 Coeff: 0.212D+00 0.227D+00 0.397D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=1.05D-03 DE=-4.99D-04 OVMax= 7.01D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 4.01D-06 CP: 9.99D-01 1.04D+00 3.73D-02 1.72D-01 5.81D-01 CP: 3.98D-01 6.83D-01 5.33D-01 5.73D-01 E= -4819.79306946106 Delta-E= -0.000011235981 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79306946106 IErMin= 9 ErrMin= 1.17D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 EnCoef did 10 forward-backward iterations Coeff-Com: -0.138D-02 0.995D-02 0.268D-04-0.186D-03 0.397D-03 0.866D-01 Coeff-Com: 0.148D+00 0.164D+00 0.381D+00 0.211D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.318D-01 0.412D+00 0.557D+00 Coeff: -0.138D-02 0.994D-02 0.267D-04-0.186D-03 0.396D-03 0.865D-01 Coeff: 0.148D+00 0.164D+00 0.381D+00 0.212D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.47D-06 MaxDP=1.34D-03 DE=-1.12D-05 OVMax= 1.13D-02 Cycle 11 Pass 1 IDiag 1: RMSU= 3.71D-06 CP: 9.99D-01 1.04D+00 3.74D-02 1.89D-01 5.05D-01 CP: 5.33D-01 6.15D-01 5.12D-01 7.79D-01 -3.28D-01 E= -4819.79305511044 Delta-E= 0.000014350626 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4819.79306946106 IErMin= 9 ErrMin= 1.17D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 1.03D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 EnCoef did 2 forward-backward iterations Coeff-Com: 0.886D-05-0.434D-02 0.236D-04 0.700D-04-0.707D-02 0.347D-01 Coeff-Com: 0.580D-01 0.934D-01 0.266D+00 0.350D+00 0.209D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.147D+00 0.517D+00 0.335D+00 Coeff: 0.885D-05-0.433D-02 0.236D-04 0.699D-04-0.706D-02 0.346D-01 Coeff: 0.579D-01 0.933D-01 0.266D+00 0.350D+00 0.210D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.81D-06 MaxDP=1.04D-03 DE= 1.44D-05 OVMax= 6.86D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 9.99D-01 1.04D+00 3.65D-02 1.76D-01 5.58D-01 CP: 4.73D-01 6.58D-01 5.67D-01 8.48D-01 3.77D-01 CP: 3.78D-01 E= -4819.79308260698 Delta-E= -0.000027496539 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79308260698 IErMin=12 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-03-0.662D-02-0.126D-03 0.786D-03-0.671D-02 0.450D-02 Coeff-Com: 0.669D-02 0.265D-01 0.931D-01 0.234D+00 0.154D+00 0.493D+00 Coeff: 0.384D-03-0.662D-02-0.126D-03 0.786D-03-0.671D-02 0.450D-02 Coeff: 0.669D-02 0.265D-01 0.931D-01 0.234D+00 0.154D+00 0.493D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.90D-07 MaxDP=1.88D-04 DE=-2.75D-05 OVMax= 7.37D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 5.34D-07 CP: 9.99D-01 1.04D+00 3.67D-02 1.77D-01 5.61D-01 CP: 4.76D-01 6.67D-01 5.93D-01 9.13D-01 4.80D-01 CP: 4.94D-01 1.01D+00 E= -4819.79308313056 Delta-E= -0.000000523582 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79308313056 IErMin=13 ErrMin= 7.16D-06 ErrMax= 7.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-03-0.416D-02-0.902D-04 0.665D-03-0.439D-02-0.253D-02 Coeff-Com: -0.649D-02 0.160D-02 0.908D-02 0.112D+00 0.822D-01 0.351D+00 Coeff-Com: 0.461D+00 Coeff: 0.289D-03-0.416D-02-0.902D-04 0.665D-03-0.439D-02-0.253D-02 Coeff: -0.649D-02 0.160D-02 0.908D-02 0.112D+00 0.822D-01 0.351D+00 Coeff: 0.461D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.48D-07 MaxDP=1.29D-04 DE=-5.24D-07 OVMax= 3.98D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.89D-07 CP: 9.99D-01 1.04D+00 3.66D-02 1.77D-01 5.62D-01 CP: 4.81D-01 6.74D-01 6.09D-01 9.65D-01 5.13D-01 CP: 5.46D-01 1.28D+00 8.45D-01 E= -4819.79308333252 Delta-E= -0.000000201959 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79308333252 IErMin=14 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 7.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-05 0.790D-03-0.257D-04 0.218D-04 0.400D-03-0.518D-02 Coeff-Com: -0.999D-02-0.144D-01-0.649D-01-0.404D-01-0.128D-01-0.277D-02 Coeff-Com: 0.416D+00 0.733D+00 Coeff: 0.112D-05 0.790D-03-0.257D-04 0.218D-04 0.400D-03-0.518D-02 Coeff: -0.999D-02-0.144D-01-0.649D-01-0.404D-01-0.128D-01-0.277D-02 Coeff: 0.416D+00 0.733D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.38D-07 MaxDP=2.36D-04 DE=-2.02D-07 OVMax= 6.61D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 9.99D-01 1.04D+00 3.68D-02 1.78D-01 5.65D-01 CP: 4.85D-01 6.81D-01 6.35D-01 1.04D+00 5.67D-01 CP: 6.53D-01 1.59D+00 1.46D+00 1.06D+00 E= -4819.79308351487 Delta-E= -0.000000182354 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.79308351487 IErMin=14 ErrMin= 4.30D-06 ErrMax= 5.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 3.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.268D-02 0.227D-04-0.198D-03 0.158D-02-0.167D-02 Coeff-Com: -0.526D-02-0.116D-01-0.615D-01-0.790D-01-0.494D-01-0.172D+00 Coeff-Com: 0.907D-01 0.638D+00 0.648D+00 Coeff: -0.138D-03 0.268D-02 0.227D-04-0.198D-03 0.158D-02-0.167D-02 Coeff: -0.526D-02-0.116D-01-0.615D-01-0.790D-01-0.494D-01-0.172D+00 Coeff: 0.907D-01 0.638D+00 0.648D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=1.81D-04 DE=-1.82D-07 OVMax= 4.02D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 9.99D-01 1.04D+00 3.68D-02 1.77D-01 5.67D-01 CP: 4.89D-01 6.86D-01 6.52D-01 1.10D+00 6.20D-01 CP: 7.13D-01 1.86D+00 1.76D+00 1.73D+00 1.21D+00 E= -4819.79308361678 Delta-E= -0.000000101911 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79308361678 IErMin=16 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-09 BMatP= 3.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03 0.210D-02 0.150D-04-0.169D-03 0.109D-02 0.594D-03 Coeff-Com: -0.117D-02-0.413D-02-0.314D-01-0.510D-01-0.375D-01-0.149D+00 Coeff-Com: -0.775D-01 0.298D+00 0.550D+00 0.500D+00 Coeff: -0.124D-03 0.210D-02 0.150D-04-0.169D-03 0.109D-02 0.594D-03 Coeff: -0.117D-02-0.413D-02-0.314D-01-0.510D-01-0.375D-01-0.149D+00 Coeff: -0.775D-01 0.298D+00 0.550D+00 0.500D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.46D-07 MaxDP=1.10D-04 DE=-1.02D-07 OVMax= 1.85D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 9.99D-01 1.04D+00 3.68D-02 1.78D-01 5.68D-01 CP: 4.91D-01 6.87D-01 6.58D-01 1.13D+00 6.29D-01 CP: 7.48D-01 1.99D+00 1.95D+00 1.99D+00 1.74D+00 CP: 9.35D-01 E= -4819.79308362669 Delta-E= -0.000000009913 Rises=F Damp=F DIIS: error= 6.33D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79308362669 IErMin=16 ErrMin= 2.18D-06 ErrMax= 6.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 9.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-04 0.570D-03 0.277D-06-0.215D-04-0.204D-03 0.183D-02 Coeff-Com: 0.651D-03 0.235D-02-0.813D-03-0.446D-02-0.145D-01-0.470D-01 Coeff-Com: -0.102D+00-0.204D-01 0.186D+00 0.424D+00 0.574D+00 Coeff: -0.434D-04 0.570D-03 0.277D-06-0.215D-04-0.204D-03 0.183D-02 Coeff: 0.651D-03 0.235D-02-0.813D-03-0.446D-02-0.145D-01-0.470D-01 Coeff: -0.102D+00-0.204D-01 0.186D+00 0.424D+00 0.574D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=6.04D-05 DE=-9.91D-09 OVMax= 1.10D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 5.67D-08 CP: 9.99D-01 1.04D+00 3.68D-02 1.77D-01 5.68D-01 CP: 4.91D-01 6.87D-01 6.61D-01 1.14D+00 6.39D-01 CP: 7.56D-01 2.05D+00 2.08D+00 2.22D+00 2.09D+00 CP: 1.40D+00 1.04D+00 E= -4819.79308365012 Delta-E= -0.000000023425 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79308365012 IErMin=16 ErrMin= 2.18D-06 ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 9.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-05-0.210D-03-0.947D-05 0.518D-04-0.612D-03 0.142D-02 Coeff-Com: 0.647D-03 0.347D-02 0.875D-02 0.144D-01-0.287D-02 0.104D-01 Coeff-Com: -0.567D-01-0.115D+00-0.339D-01 0.173D+00 0.445D+00 0.552D+00 Coeff: 0.396D-05-0.210D-03-0.947D-05 0.518D-04-0.612D-03 0.142D-02 Coeff: 0.647D-03 0.347D-02 0.875D-02 0.144D-01-0.287D-02 0.104D-01 Coeff: -0.567D-01-0.115D+00-0.339D-01 0.173D+00 0.445D+00 0.552D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=4.12D-05 DE=-2.34D-08 OVMax= 7.22D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 9.99D-01 1.04D+00 3.68D-02 1.77D-01 5.68D-01 CP: 4.91D-01 6.87D-01 6.61D-01 1.14D+00 6.43D-01 CP: 7.57D-01 2.07D+00 2.13D+00 2.36D+00 2.36D+00 CP: 1.63D+00 1.50D+00 1.02D+00 E= -4819.79308365237 Delta-E= -0.000000002256 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79308365237 IErMin=16 ErrMin= 2.18D-06 ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-04-0.426D-03-0.974D-05 0.509D-04-0.512D-03 0.500D-03 Coeff-Com: -0.585D-04 0.217D-02 0.722D-02 0.159D-01 0.150D-02 0.315D-01 Coeff-Com: 0.240D-02-0.845D-01-0.111D+00-0.481D-01 0.901D-01 0.460D+00 Coeff-Com: 0.633D+00 Coeff: 0.223D-04-0.426D-03-0.974D-05 0.509D-04-0.512D-03 0.500D-03 Coeff: -0.585D-04 0.217D-02 0.722D-02 0.159D-01 0.150D-02 0.315D-01 Coeff: 0.240D-02-0.845D-01-0.111D+00-0.481D-01 0.901D-01 0.460D+00 Coeff: 0.633D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.61D-08 MaxDP=2.56D-05 DE=-2.26D-09 OVMax= 5.36D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 9.99D-01 1.04D+00 3.68D-02 1.77D-01 5.68D-01 CP: 4.91D-01 6.86D-01 6.61D-01 1.14D+00 6.43D-01 CP: 7.55D-01 2.08D+00 2.17D+00 2.44D+00 2.59D+00 CP: 1.86D+00 1.82D+00 1.48D+00 1.16D+00 E= -4819.79308365808 Delta-E= -0.000000005704 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79308365808 IErMin=20 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-05-0.125D-03-0.309D-05 0.233D-04-0.945D-04-0.224D-03 Coeff-Com: -0.617D-03-0.383D-03-0.762D-03 0.292D-02-0.107D-02 0.145D-01 Coeff-Com: 0.337D-01 0.121D-01-0.503D-01-0.117D+00-0.204D+00 0.384D-01 Coeff-Com: 0.385D+00 0.887D+00 Coeff: 0.987D-05-0.125D-03-0.309D-05 0.233D-04-0.945D-04-0.224D-03 Coeff: -0.617D-03-0.383D-03-0.762D-03 0.292D-02-0.107D-02 0.145D-01 Coeff: 0.337D-01 0.121D-01-0.503D-01-0.117D+00-0.204D+00 0.384D-01 Coeff: 0.385D+00 0.887D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.53D-08 MaxDP=2.08D-05 DE=-5.70D-09 OVMax= 5.46D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79308365969 Delta-E= -0.000000001615 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79308365969 IErMin=20 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-05 0.323D-04-0.804D-05 0.113D-03-0.405D-03-0.559D-03 Coeff-Com: -0.102D-02-0.294D-02-0.289D-02-0.957D-03 0.243D-02 0.278D-01 Coeff-Com: 0.397D-01-0.574D-02-0.828D-01-0.215D+00-0.134D+00 0.822D-01 Coeff-Com: 0.778D+00 0.517D+00 Coeff: 0.176D-05 0.323D-04-0.804D-05 0.113D-03-0.405D-03-0.559D-03 Coeff: -0.102D-02-0.294D-02-0.289D-02-0.957D-03 0.243D-02 0.278D-01 Coeff: 0.397D-01-0.574D-02-0.828D-01-0.215D+00-0.134D+00 0.822D-01 Coeff: 0.778D+00 0.517D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=1.10D-05 DE=-1.62D-09 OVMax= 2.73D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 4.31D-08 CP: 1.00D+00 E= -4819.79308366086 Delta-E= -0.000000001168 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79308366086 IErMin=20 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-07 0.288D-04 0.485D-04-0.151D-03-0.243D-03-0.474D-03 Coeff-Com: -0.137D-02-0.223D-02-0.489D-03-0.110D-02 0.741D-02 0.191D-01 Coeff-Com: 0.628D-02-0.176D-01-0.800D-01-0.780D-01-0.537D-01 0.245D+00 Coeff-Com: 0.303D+00 0.655D+00 Coeff: 0.403D-07 0.288D-04 0.485D-04-0.151D-03-0.243D-03-0.474D-03 Coeff: -0.137D-02-0.223D-02-0.489D-03-0.110D-02 0.741D-02 0.191D-01 Coeff: 0.628D-02-0.176D-01-0.800D-01-0.780D-01-0.537D-01 0.245D+00 Coeff: 0.303D+00 0.655D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=4.60D-06 DE=-1.17D-09 OVMax= 1.17D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.26D+00 E= -4819.79308366004 Delta-E= 0.000000000822 Rises=F Damp=F DIIS: error= 8.05D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79308366086 IErMin=20 ErrMin= 8.05D-08 ErrMax= 8.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-12 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04 0.920D-05 0.367D-05-0.214D-04-0.561D-04-0.231D-03 Coeff-Com: -0.894D-03-0.522D-04-0.157D-02-0.275D-02 0.415D-02 0.666D-02 Coeff-Com: 0.128D-01 0.762D-03-0.189D-01-0.642D-01-0.532D-01 0.767D-01 Coeff-Com: 0.471D+00 0.570D+00 Coeff: 0.129D-04 0.920D-05 0.367D-05-0.214D-04-0.561D-04-0.231D-03 Coeff: -0.894D-03-0.522D-04-0.157D-02-0.275D-02 0.415D-02 0.666D-02 Coeff: 0.128D-01 0.762D-03-0.189D-01-0.642D-01-0.532D-01 0.767D-01 Coeff: 0.471D+00 0.570D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.77D-09 MaxDP=2.40D-06 DE= 8.22D-10 OVMax= 5.88D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 6.69D-09 CP: 1.00D+00 1.34D+00 1.43D+00 E= -4819.79308366017 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 6.28D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.79308366086 IErMin=20 ErrMin= 6.28D-08 ErrMax= 6.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-12 BMatP= 7.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-05 0.196D-04 0.898D-05 0.345D-04 0.400D-04-0.347D-03 Coeff-Com: 0.221D-03-0.101D-02-0.362D-02-0.109D-02 0.265D-02 0.130D-01 Coeff-Com: 0.184D-01 0.418D-02-0.314D-01-0.110D+00-0.388D-01 0.148D+00 Coeff-Com: 0.460D+00 0.540D+00 Coeff: 0.651D-05 0.196D-04 0.898D-05 0.345D-04 0.400D-04-0.347D-03 Coeff: 0.221D-03-0.101D-02-0.362D-02-0.109D-02 0.265D-02 0.130D-01 Coeff: 0.184D-01 0.418D-02-0.314D-01-0.110D+00-0.388D-01 0.148D+00 Coeff: 0.460D+00 0.540D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=2.14D-06 DE=-1.35D-10 OVMax= 5.35D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 4.83D-09 CP: 1.00D+00 1.42D+00 1.89D+00 9.98D-01 E= -4819.79308365927 Delta-E= 0.000000000902 Rises=F Damp=F DIIS: error= 6.08D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -4819.79308366086 IErMin=20 ErrMin= 6.08D-08 ErrMax= 6.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 5.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04 0.211D-04 0.330D-04 0.545D-04 0.247D-04 0.236D-03 Coeff-Com: -0.198D-03-0.133D-02-0.143D-02-0.112D-02 0.386D-02 0.108D-01 Coeff-Com: 0.119D-01 0.113D-01-0.536D-01-0.576D-01-0.135D+00 0.800D-01 Coeff-Com: 0.432D+00 0.700D+00 Coeff: 0.129D-04 0.211D-04 0.330D-04 0.545D-04 0.247D-04 0.236D-03 Coeff: -0.198D-03-0.133D-02-0.143D-02-0.112D-02 0.386D-02 0.108D-01 Coeff: 0.119D-01 0.113D-01-0.536D-01-0.576D-01-0.135D+00 0.800D-01 Coeff: 0.432D+00 0.700D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=1.11D-06 DE= 9.02D-10 OVMax= 4.79D-06 Cycle 26 Pass 1 IDiag 1: RMSU= 1.99D-09 CP: 1.00D+00 1.41D+00 2.23D+00 1.41D+00 1.48D+00 E= -4819.79308365920 Delta-E= 0.000000000073 Rises=F Damp=F DIIS: error= 3.52D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -4819.79308366086 IErMin=20 ErrMin= 3.52D-08 ErrMax= 3.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 2.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-05 0.578D-05 0.483D-05 0.114D-03 0.145D-03 0.147D-03 Coeff-Com: 0.104D-03-0.515D-03-0.158D-02-0.893D-03 0.300D-02 0.826D-02 Coeff-Com: 0.205D-01-0.912D-03-0.306D-01-0.160D+00-0.116D+00 0.107D+00 Coeff-Com: 0.533D+00 0.639D+00 Coeff: 0.237D-05 0.578D-05 0.483D-05 0.114D-03 0.145D-03 0.147D-03 Coeff: 0.104D-03-0.515D-03-0.158D-02-0.893D-03 0.300D-02 0.826D-02 Coeff: 0.205D-01-0.912D-03-0.306D-01-0.160D+00-0.116D+00 0.107D+00 Coeff: 0.533D+00 0.639D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.72D-09 MaxDP=6.82D-07 DE= 7.28D-11 OVMax= 3.56D-06 SCF Done: E(RB3LYP) = -4819.79308366 A.U. after 26 cycles NFock= 26 Conv=0.37D-08 -V/T= 2.0168 KE= 4.740265661468D+03 PE=-4.861161156045D+04 EE= 2.042972197710D+04 Leave Link 502 at Tue Apr 1 01:17:26 2025, MaxMem= 4026531840 cpu: 11142.9 elap: 620.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 01:17:26 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74385 LenP2D= 214716. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 01:17:27 2025, MaxMem= 4026531840 cpu: 13.5 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 01:17:27 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 01:18:45 2025, MaxMem= 4026531840 cpu: 1399.8 elap: 77.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.64226963D+01 2.79434437D+00-7.29276254D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000333499 -0.003763728 0.001944651 2 1 0.000688136 0.001163791 0.000729395 3 6 -0.000281750 0.000569798 -0.000990443 4 1 0.000331184 -0.000552169 0.000846171 5 6 0.000367723 -0.000492713 -0.000354476 6 1 -0.000033579 -0.000148919 -0.000242950 7 1 -0.000354307 0.000372547 -0.000092326 8 6 0.000897961 0.000721908 -0.001823873 9 7 -0.001133645 0.000165685 -0.000080852 10 6 0.000708347 0.001357989 -0.000990839 11 1 -0.000104461 -0.000053296 0.000087568 12 7 -0.000760719 -0.000532469 0.001609044 13 6 0.000582470 -0.000815515 0.000583629 14 1 0.000328698 0.000136479 -0.000093447 15 6 -0.000956687 0.000738136 -0.000091676 16 8 -0.000015053 0.000104668 -0.000600230 17 7 0.003149261 -0.000146976 0.000739548 18 1 0.000142943 0.000017914 0.000230616 19 6 -0.000367162 -0.000018716 -0.000310715 20 1 -0.000060027 -0.000341554 0.000175214 21 6 0.002033288 0.001942123 -0.001066921 22 1 0.000467700 0.000259085 0.000583387 23 1 -0.000346024 -0.000453043 -0.001067369 24 16 -0.000514317 0.000271130 0.002124984 25 6 0.003265055 0.001059025 -0.004270758 26 8 -0.003404593 -0.002817375 0.001521507 27 7 0.001138804 0.002056634 -0.002301449 28 1 0.000273433 -0.000273768 0.000561669 29 6 -0.001049000 0.000652156 0.000170097 30 1 -0.000392428 0.000960149 0.000711969 31 6 0.000210837 -0.000624310 -0.000500900 32 1 0.000326206 0.000190235 0.000096101 33 1 -0.000278832 -0.000286917 0.000101963 34 16 -0.000515720 0.000473073 0.000164483 35 6 0.000882206 -0.001359173 -0.002812048 36 8 0.000469200 0.000270628 0.002921355 37 7 0.001309816 0.000093425 0.004325240 38 1 0.000512320 -0.000664414 -0.001532495 39 6 -0.001472236 0.000380693 -0.001342526 40 1 0.000439775 0.000607333 -0.000175408 41 6 0.000407540 -0.001030014 0.001245584 42 1 -0.000315385 0.000350504 -0.000634232 43 1 -0.000027524 0.000178013 0.000514767 44 6 -0.002342141 0.000036573 0.000115338 45 7 0.001916294 0.001868783 0.000935745 46 6 -0.000154687 -0.002216652 -0.002552089 47 1 -0.000491918 0.000027989 0.000498680 48 7 0.000719194 0.002341536 0.001890254 49 6 0.001798373 -0.000763803 -0.000494721 50 1 0.000148621 0.000490913 0.000459194 51 6 0.001503021 -0.002640349 0.006023868 52 8 -0.000827907 0.002750460 -0.001718386 53 26 0.000482583 -0.000422388 -0.001602988 54 6 0.001330502 -0.000577804 -0.001152528 55 6 -0.000390542 0.000721809 0.000368888 56 6 -0.000425468 0.000154778 0.000125570 57 6 0.000081328 -0.000046919 -0.000274528 58 7 0.000129400 -0.000124311 0.002061227 59 6 0.000000354 -0.000650399 -0.000769115 60 6 -0.000286642 -0.000843643 0.001740906 61 6 0.000683536 0.000639189 -0.001172629 62 6 0.000095587 0.000258798 -0.001372578 63 6 -0.000246527 0.000547045 0.000229523 64 6 0.000291601 0.001026781 -0.000139926 65 6 0.000736124 -0.001047136 0.000818711 66 6 0.000224812 0.003891718 0.000908606 67 8 0.001231919 -0.000603830 -0.001453750 68 8 -0.001304893 -0.001799807 -0.000181260 69 7 -0.001857916 0.001023992 0.000008920 70 6 0.002323688 -0.001305787 0.000831831 71 6 -0.000889721 -0.000388241 -0.001016228 72 6 -0.001956830 -0.000110149 0.000021004 73 6 -0.000971251 -0.001505911 -0.000256508 74 6 -0.000238302 -0.000421768 -0.000126158 75 6 -0.000755296 0.000421368 -0.001962126 76 6 0.000005300 -0.000078649 0.001118567 77 7 -0.000433254 -0.000145779 -0.002300865 78 6 -0.000204851 -0.000467257 0.001709961 79 6 -0.000354193 0.000365343 -0.000640883 80 6 0.000584323 0.000401827 0.000321965 81 6 -0.000336518 -0.000707975 0.000931795 82 6 -0.000043325 -0.000003355 0.000048894 83 6 -0.000156860 -0.000971851 -0.000484539 84 6 -0.000185748 0.000139725 0.000294222 85 7 0.000843966 -0.000479690 -0.000679379 86 6 -0.000111171 0.001433864 -0.000357694 87 6 -0.000739041 -0.001131676 0.000592373 88 6 0.001177245 0.000032175 0.000691316 89 6 -0.000348633 -0.000061534 -0.000249073 90 6 -0.000102040 0.000013834 -0.000024601 91 6 -0.000376773 0.000234279 -0.001015077 92 6 0.004546800 -0.001054845 -0.005241049 93 6 -0.014604841 0.003172858 0.019034183 94 8 0.005647715 0.002316604 -0.005289331 95 8 0.004057858 -0.002370810 -0.007338518 96 1 -0.000016750 -0.000051958 -0.000068255 97 1 -0.000017276 0.000061158 0.000134983 98 1 -0.000010171 -0.000009416 -0.000022819 99 1 -0.000106899 0.000352362 0.000059892 100 1 0.000046835 -0.000021546 0.000081977 101 1 -0.000187434 -0.000229713 0.000259162 102 1 0.000047758 0.000025591 0.000056427 103 1 -0.000060733 0.000051784 0.000089522 104 1 -0.000132136 -0.000209638 0.000145074 105 1 -0.000155383 -0.000129007 0.000045965 106 1 -0.000017843 -0.000268315 -0.000218671 107 1 -0.000216489 -0.000253239 -0.000171641 108 1 0.001468768 -0.000954489 0.001197693 109 1 -0.001088689 0.000876066 -0.000785874 110 1 0.000289444 0.000029672 -0.000219368 111 1 -0.000127566 0.000086582 0.000316701 112 1 -0.000127062 0.000143633 -0.000133695 113 1 -0.000197053 0.000454425 0.000009770 114 1 -0.000345501 -0.000187568 -0.000194439 115 1 0.000125955 0.000275736 0.000305270 116 1 0.000232073 -0.000665350 -0.000027809 117 1 -0.000191712 -0.000266693 -0.000189236 118 1 0.001000691 -0.000021674 -0.000287733 119 1 -0.000446220 -0.000028656 0.000613205 120 1 0.000104642 -0.000288015 -0.000564792 121 1 -0.000756909 -0.000662472 0.000434680 122 1 -0.000012568 0.000261447 -0.000018890 123 1 -0.000098373 0.000131401 0.000401181 124 1 0.000032570 -0.000160606 -0.000097916 125 1 -0.001681893 0.000053245 0.000406666 126 1 0.000165133 -0.000469960 0.000025083 127 1 -0.000187878 -0.000155704 -0.000078645 128 6 0.000660152 0.003130811 -0.000529579 129 8 -0.000203694 -0.001822611 0.000063764 130 6 -0.000644839 0.000027749 0.000094363 131 1 0.000224262 -0.000110716 0.000188581 132 1 0.000087151 -0.000303046 -0.000091042 133 1 0.000053531 0.000052173 -0.000157611 134 7 0.000478590 -0.000468677 0.000767545 135 1 -0.000216928 0.000297550 -0.000120568 136 1 0.000279355 -0.000035558 -0.000141194 137 6 -0.002069479 -0.000881883 -0.000184354 138 8 0.001717612 -0.000035001 0.001645111 139 6 0.000556466 0.000390389 -0.000215599 140 1 0.000046579 0.000039826 -0.000181247 141 1 0.000022889 0.000004149 -0.000001413 142 1 -0.000056097 0.000028791 0.000123952 143 7 -0.003192994 -0.004793588 -0.002831910 144 1 0.002707368 0.002641795 0.000707040 145 1 -0.000189557 -0.000135139 -0.000173461 146 6 -0.001161444 0.000239220 0.000378481 147 8 0.000198713 0.000024145 0.000121929 148 6 0.000108119 -0.000194285 -0.001057092 149 1 -0.000313441 0.000583391 -0.000789342 150 1 -0.000693540 0.000028088 0.000010790 151 1 -0.000243509 -0.000163893 0.000319234 152 7 -0.000588799 0.001915910 -0.002776795 153 1 -0.000424094 -0.000118472 0.001229069 154 1 -0.000112519 -0.000198175 -0.000430149 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034183 RMS 0.001661295 Leave Link 716 at Tue Apr 1 01:18:45 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016339419 RMS 0.002188004 Search for a local minimum. Step number 12 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21880D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 DE= 2.91D-03 DEPred=-2.73D-03 R=-1.07D+00 Trust test=-1.07D+00 RLast= 5.14D-01 DXMaxT set to 7.50D-02 ITU= -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00230 0.00231 0.00236 0.00243 Eigenvalues --- 0.00251 0.00252 0.00256 0.00265 0.00275 Eigenvalues --- 0.00286 0.00372 0.00390 0.00432 0.00445 Eigenvalues --- 0.00479 0.00489 0.00523 0.00533 0.00560 Eigenvalues --- 0.00702 0.00757 0.00773 0.00778 0.00780 Eigenvalues --- 0.00787 0.00799 0.00892 0.00916 0.00933 Eigenvalues --- 0.00949 0.00971 0.01058 0.01070 0.01082 Eigenvalues --- 0.01097 0.01133 0.01158 0.01199 0.01287 Eigenvalues --- 0.01312 0.01331 0.01350 0.01358 0.01384 Eigenvalues --- 0.01408 0.01413 0.01433 0.01467 0.01506 Eigenvalues --- 0.01527 0.01531 0.01570 0.01585 0.01610 Eigenvalues --- 0.01623 0.01672 0.01713 0.01789 0.01804 Eigenvalues --- 0.01857 0.01896 0.01904 0.01922 0.01931 Eigenvalues --- 0.01954 0.01972 0.01987 0.02005 0.02009 Eigenvalues --- 0.02027 0.02031 0.02050 0.02062 0.02093 Eigenvalues --- 0.02100 0.02135 0.02152 0.02178 0.02182 Eigenvalues --- 0.02197 0.02208 0.02217 0.02219 0.02234 Eigenvalues --- 0.02242 0.02257 0.02294 0.02330 0.02371 Eigenvalues --- 0.02398 0.02419 0.02562 0.02571 0.02782 Eigenvalues --- 0.02863 0.03069 0.03210 0.03464 0.03660 Eigenvalues --- 0.03718 0.03739 0.03973 0.04045 0.04113 Eigenvalues --- 0.04176 0.04227 0.04261 0.04346 0.04434 Eigenvalues --- 0.04610 0.04666 0.04931 0.05017 0.05077 Eigenvalues --- 0.05117 0.05138 0.05214 0.05259 0.05339 Eigenvalues --- 0.05371 0.05390 0.05410 0.05440 0.05503 Eigenvalues --- 0.05526 0.05591 0.05624 0.05644 0.05670 Eigenvalues --- 0.05771 0.05906 0.06095 0.06251 0.06277 Eigenvalues --- 0.06407 0.06863 0.06881 0.07038 0.07071 Eigenvalues --- 0.07081 0.07092 0.07094 0.07124 0.07188 Eigenvalues --- 0.07199 0.07210 0.07248 0.07285 0.07409 Eigenvalues --- 0.07438 0.07530 0.07792 0.08493 0.08863 Eigenvalues --- 0.09189 0.09374 0.09391 0.09427 0.09666 Eigenvalues --- 0.09695 0.09766 0.09794 0.10616 0.10861 Eigenvalues --- 0.11294 0.11789 0.11940 0.12400 0.12529 Eigenvalues --- 0.12860 0.12886 0.12977 0.13103 0.13135 Eigenvalues --- 0.13328 0.13853 0.14166 0.14545 0.14952 Eigenvalues --- 0.15606 0.15724 0.15778 0.15876 0.15968 Eigenvalues --- 0.15986 0.15991 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16018 0.16040 0.16051 0.16166 0.16339 Eigenvalues --- 0.16624 0.17133 0.17190 0.17250 0.17375 Eigenvalues --- 0.17933 0.18371 0.18909 0.19074 0.19213 Eigenvalues --- 0.19343 0.19392 0.19590 0.19939 0.20209 Eigenvalues --- 0.20456 0.21128 0.21270 0.21442 0.21619 Eigenvalues --- 0.21819 0.21980 0.22043 0.22114 0.22479 Eigenvalues --- 0.22621 0.22633 0.22744 0.22982 0.23206 Eigenvalues --- 0.23316 0.23367 0.23668 0.23723 0.23751 Eigenvalues --- 0.23796 0.23819 0.23904 0.23993 0.24264 Eigenvalues --- 0.24303 0.24421 0.24562 0.24693 0.24728 Eigenvalues --- 0.24885 0.24898 0.24948 0.24954 0.24962 Eigenvalues --- 0.24967 0.24969 0.24981 0.24982 0.24988 Eigenvalues --- 0.24988 0.24991 0.24993 0.24995 0.24997 Eigenvalues --- 0.24997 0.24998 0.24999 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25228 Eigenvalues --- 0.25919 0.26275 0.26708 0.26826 0.27435 Eigenvalues --- 0.27618 0.27798 0.27945 0.28212 0.28367 Eigenvalues --- 0.28497 0.28613 0.28650 0.28712 0.29114 Eigenvalues --- 0.29572 0.30329 0.30543 0.30570 0.30721 Eigenvalues --- 0.31390 0.31440 0.32309 0.32383 0.32426 Eigenvalues --- 0.32484 0.32538 0.32687 0.33076 0.33432 Eigenvalues --- 0.33513 0.33532 0.33793 0.33876 0.33896 Eigenvalues --- 0.33908 0.33934 0.33948 0.33958 0.33973 Eigenvalues --- 0.33981 0.33996 0.34059 0.34061 0.34095 Eigenvalues --- 0.34137 0.34147 0.34177 0.34186 0.34193 Eigenvalues --- 0.34194 0.34207 0.34214 0.34230 0.34259 Eigenvalues --- 0.34260 0.34272 0.34279 0.34292 0.34323 Eigenvalues --- 0.34326 0.34375 0.34381 0.34401 0.34406 Eigenvalues --- 0.34413 0.34421 0.34423 0.34429 0.34480 Eigenvalues --- 0.34483 0.34488 0.34497 0.34504 0.34510 Eigenvalues --- 0.34521 0.34528 0.34538 0.34593 0.34614 Eigenvalues --- 0.34620 0.34757 0.34837 0.35153 0.35517 Eigenvalues --- 0.35636 0.35706 0.35718 0.36037 0.36062 Eigenvalues --- 0.36101 0.36135 0.36254 0.36331 0.36487 Eigenvalues --- 0.36636 0.36934 0.37439 0.37562 0.38636 Eigenvalues --- 0.38829 0.39299 0.39616 0.40016 0.40713 Eigenvalues --- 0.41603 0.41992 0.42612 0.42892 0.43257 Eigenvalues --- 0.44404 0.44659 0.44787 0.44991 0.45226 Eigenvalues --- 0.45296 0.45452 0.45615 0.45680 0.45973 Eigenvalues --- 0.46023 0.46029 0.46188 0.46340 0.46696 Eigenvalues --- 0.47399 0.47551 0.48133 0.48535 0.48706 Eigenvalues --- 0.48883 0.48962 0.49188 0.49609 0.50352 Eigenvalues --- 0.50674 0.50690 0.51183 0.51406 0.52168 Eigenvalues --- 0.52572 0.52857 0.53242 0.53675 0.56122 Eigenvalues --- 0.60439 0.61876 0.76575 0.79075 0.80712 Eigenvalues --- 0.82777 0.83195 0.90329 0.91110 0.92038 Eigenvalues --- 0.92949 0.93257 0.93574 0.94099 1.18868 Eigenvalues --- 4.02767 RFO step: Lambda=-3.66258874D-03 EMin= 2.02174250D-03 Quartic linear search produced a step of -0.70608. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.06581446 RMS(Int)= 0.00151038 Iteration 2 RMS(Cart)= 0.00223033 RMS(Int)= 0.00070732 Iteration 3 RMS(Cart)= 0.00000965 RMS(Int)= 0.00070728 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00070728 ITry= 1 IFail=0 DXMaxC= 4.23D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94158 -0.00076 -0.00261 0.00091 -0.00170 1.93988 R2 2.77557 -0.00129 -0.00119 -0.00145 -0.00264 2.77293 R3 2.60018 0.00025 0.00201 -0.00214 -0.00012 2.60006 R4 2.07041 -0.00029 -0.00000 -0.00049 -0.00050 2.06992 R5 2.94982 -0.00200 -0.00297 0.00128 -0.00169 2.94812 R6 2.90072 0.00033 0.00142 -0.00065 0.00077 2.90149 R7 2.07538 -0.00003 0.00039 -0.00027 0.00012 2.07550 R8 2.06577 0.00016 -0.00061 0.00096 0.00035 2.06612 R9 2.82962 -0.00098 0.00007 -0.00099 -0.00093 2.82869 R10 2.62631 -0.00087 -0.00153 0.00076 -0.00077 2.62555 R11 2.60480 0.00038 0.00119 -0.00057 0.00062 2.60542 R12 2.51143 -0.00055 -0.00129 0.00003 -0.00126 2.51017 R13 2.04048 -0.00003 -0.00005 -0.00005 -0.00010 2.04038 R14 2.58212 0.00104 0.00317 -0.00090 0.00227 2.58439 R15 2.59669 -0.00039 -0.00151 0.00048 -0.00103 2.59566 R16 3.73777 0.00021 -0.00195 0.00187 -0.00007 3.73769 R17 2.03815 -0.00023 -0.00007 0.00021 0.00014 2.03828 R18 2.31841 -0.00044 -0.00029 0.00016 -0.00013 2.31828 R19 2.57417 -0.00016 -0.00017 0.00023 0.00006 2.57422 R20 1.91553 0.00027 0.00021 -0.00011 0.00010 1.91562 R21 2.76446 -0.00048 -0.00275 0.00237 -0.00038 2.76407 R22 2.60112 -0.00052 -0.00149 0.00111 -0.00038 2.60074 R23 2.06919 -0.00038 -0.00099 0.00068 -0.00031 2.06888 R24 2.91855 -0.00382 -0.00420 0.00199 -0.00220 2.91634 R25 2.91041 0.00607 0.00407 -0.00414 -0.00007 2.91035 R26 2.06989 -0.00014 -0.00018 0.00035 0.00017 2.07006 R27 2.06479 0.00080 0.00137 -0.00125 0.00012 2.06492 R28 3.46902 0.00146 -0.00365 0.00165 -0.00200 3.46702 R29 3.57884 -0.00271 -0.01383 0.00947 -0.00436 3.57447 R30 2.33308 -0.00298 -0.00338 0.00211 -0.00128 2.33180 R31 2.54769 0.00139 -0.00003 -0.00081 -0.00084 2.54685 R32 1.91086 0.00012 0.00085 -0.00074 0.00011 1.91097 R33 2.74592 -0.00109 -0.00069 0.00072 0.00003 2.74595 R34 2.58002 0.00123 0.00239 -0.00125 0.00114 2.58116 R35 2.07021 0.00002 0.00016 -0.00017 -0.00001 2.07019 R36 2.90866 -0.00230 -0.00343 0.00481 0.00137 2.91004 R37 2.91286 0.00025 0.00084 0.00387 0.00468 2.91754 R38 2.06696 0.00025 0.00008 0.00001 0.00009 2.06705 R39 2.06585 0.00004 0.00013 -0.00011 0.00002 2.06587 R40 3.48360 -0.00329 -0.00154 0.00305 0.00149 3.48508 R41 3.56157 -0.00146 -0.00180 0.00211 0.00029 3.56186 R42 2.33638 -0.00236 -0.00125 0.00058 -0.00067 2.33571 R43 2.55508 0.00171 0.00235 -0.00013 0.00222 2.55730 R44 1.93118 -0.00141 -0.00260 0.00185 -0.00076 1.93043 R45 2.76445 -0.00186 -0.00207 0.00539 0.00329 2.76774 R46 2.06660 -0.00013 -0.00063 0.00042 -0.00022 2.06638 R47 2.90448 0.00011 0.00589 -0.00352 0.00238 2.90686 R48 2.91189 0.00098 0.00519 -0.00083 0.00436 2.91625 R49 2.06819 -0.00032 -0.00060 -0.00097 -0.00158 2.06661 R50 2.07429 -0.00006 -0.00058 0.00082 0.00025 2.07454 R51 2.82650 0.00276 0.00461 -0.00310 0.00153 2.82803 R52 2.61448 0.00212 0.00058 -0.00026 0.00030 2.61478 R53 2.61816 -0.00193 0.00205 -0.00068 0.00140 2.61956 R54 2.49653 0.00210 -0.00060 -0.00090 -0.00151 2.49502 R55 2.04239 -0.00065 -0.00130 0.00115 -0.00015 2.04223 R56 2.61277 0.00149 0.00335 -0.00107 0.00228 2.61505 R57 2.58335 -0.00046 -0.00194 0.00113 -0.00079 2.58255 R58 3.69409 -0.00121 -0.00209 0.00083 -0.00124 3.69285 R59 2.03667 0.00064 0.00066 -0.00051 0.00015 2.03682 R60 2.33610 -0.00140 -0.00207 0.00125 -0.00082 2.33528 R61 2.56992 0.00168 0.00144 -0.00120 0.00024 2.57015 R62 3.67708 0.00110 0.01158 -0.00716 0.00442 3.68149 R63 3.83439 -0.00284 -0.00587 0.00364 -0.00221 3.83217 R64 3.91287 0.00143 -0.00257 0.00243 -0.00014 3.91273 R65 3.86282 -0.00017 0.00362 -0.00352 0.00012 3.86293 R66 2.62302 -0.00038 -0.00075 -0.00009 -0.00085 2.62217 R67 2.64005 -0.00036 0.00073 -0.00054 0.00018 2.64023 R68 2.06304 -0.00108 -0.00063 0.00005 -0.00058 2.06245 R69 2.61036 0.00051 0.00087 -0.00032 0.00054 2.61090 R70 2.63854 -0.00041 -0.00135 0.00049 -0.00086 2.63769 R71 2.04886 -0.00001 0.00014 -0.00007 0.00007 2.04893 R72 2.62670 0.00030 -0.00103 0.00303 0.00200 2.62871 R73 2.63875 -0.00086 -0.00049 0.00098 0.00048 2.63924 R74 2.04800 0.00035 0.00156 -0.00154 0.00002 2.04802 R75 2.64397 0.00026 0.00126 -0.00108 0.00017 2.64414 R76 2.61837 -0.00006 -0.00081 -0.00029 -0.00110 2.61727 R77 2.04913 0.00011 -0.00004 0.00011 0.00006 2.04920 R78 2.61373 0.00072 0.00151 -0.00026 0.00125 2.61498 R79 2.61991 -0.00105 -0.00645 0.00350 -0.00295 2.61695 R80 2.75350 0.00053 0.00143 -0.00062 0.00080 2.75430 R81 2.59512 -0.00083 -0.00312 0.00253 -0.00059 2.59453 R82 2.83262 0.00079 -0.00054 0.00141 0.00087 2.83349 R83 2.73794 0.00033 0.00127 -0.00076 0.00051 2.73844 R84 2.83215 -0.00034 -0.00026 0.00017 -0.00010 2.83205 R85 2.07626 -0.00011 0.00007 -0.00018 -0.00011 2.07614 R86 2.07943 0.00006 -0.00012 0.00021 0.00009 2.07952 R87 2.07416 0.00002 -0.00068 0.00060 -0.00008 2.07408 R88 2.95124 0.00073 0.00000 0.00007 0.00007 2.95132 R89 2.06730 -0.00011 -0.00045 0.00020 -0.00026 2.06704 R90 2.06905 0.00009 0.00047 -0.00048 -0.00000 2.06904 R91 2.94117 -0.00100 -0.00366 0.00141 -0.00225 2.93893 R92 2.06847 0.00015 -0.00051 0.00057 0.00006 2.06853 R93 2.07607 -0.00031 -0.00019 -0.00000 -0.00019 2.07588 R94 2.37841 0.00154 0.00200 -0.00133 0.00067 2.37909 R95 2.37657 0.00110 0.00289 -0.00169 0.00120 2.37777 R96 2.57214 0.00148 0.00334 -0.00150 0.00183 2.57397 R97 2.60360 -0.00290 -0.00148 0.00114 -0.00033 2.60327 R98 2.73554 -0.00003 -0.00108 -0.00025 -0.00134 2.73420 R99 2.60049 0.00011 0.00133 -0.00128 0.00006 2.60055 R100 2.83655 0.00019 0.00067 -0.00016 0.00051 2.83706 R101 2.75679 -0.00382 -0.00400 0.00507 0.00108 2.75786 R102 2.83643 -0.00463 -0.00041 0.00053 0.00012 2.83655 R103 2.07111 -0.00002 -0.00001 0.00003 0.00002 2.07113 R104 2.07727 -0.00002 0.00011 -0.00002 0.00009 2.07736 R105 2.06527 0.00013 -0.00014 0.00034 0.00019 2.06547 R106 2.90078 0.00072 0.00175 -0.00122 0.00054 2.90131 R107 2.06440 0.00004 0.00083 -0.00095 -0.00011 2.06429 R108 2.06700 -0.00037 -0.00084 0.00081 -0.00002 2.06698 R109 2.07027 -0.00021 -0.00045 0.00027 -0.00018 2.07009 R110 2.07048 0.00029 0.00091 -0.00054 0.00037 2.07085 R111 2.57396 0.00034 0.00387 -0.00222 0.00166 2.57561 R112 2.57562 -0.00073 -0.00225 0.00036 -0.00191 2.57371 R113 2.73183 0.00184 0.00134 0.00056 0.00191 2.73374 R114 2.60296 0.00065 0.00000 0.00082 0.00082 2.60379 R115 2.83712 0.00044 0.00059 -0.00017 0.00043 2.83755 R116 2.75724 0.00043 0.00014 -0.00204 -0.00190 2.75534 R117 2.83670 0.00135 0.00085 -0.00062 0.00023 2.83693 R118 2.07636 -0.00005 0.00026 -0.00040 -0.00015 2.07621 R119 2.07630 0.00005 -0.00001 0.00013 0.00012 2.07642 R120 2.06398 -0.00016 0.00033 -0.00039 -0.00006 2.06392 R121 2.90428 0.00033 0.00016 -0.00010 0.00005 2.90434 R122 2.06323 0.00024 -0.00034 0.00043 0.00009 2.06333 R123 2.06733 -0.00025 0.00017 -0.00031 -0.00013 2.06720 R124 2.07114 -0.00015 -0.00041 0.00014 -0.00027 2.07087 R125 2.07166 0.00022 0.00061 -0.00028 0.00033 2.07199 R126 2.59480 0.00075 0.00148 -0.00083 0.00066 2.59546 R127 2.57086 -0.00130 -0.00117 -0.00038 -0.00154 2.56931 R128 2.75037 0.00053 -0.00008 0.00073 0.00064 2.75101 R129 2.58804 0.00004 0.00013 -0.00038 -0.00025 2.58779 R130 2.83430 0.00004 -0.00018 0.00046 0.00028 2.83459 R131 2.76456 -0.00252 -0.00123 -0.00085 -0.00207 2.76249 R132 2.84006 -0.00181 0.00003 -0.00195 -0.00192 2.83814 R133 2.07577 0.00003 0.00008 -0.00003 0.00005 2.07582 R134 2.07673 0.00003 0.00019 -0.00008 0.00011 2.07684 R135 2.06695 0.00002 0.00016 -0.00011 0.00005 2.06701 R136 2.93790 -0.00197 -0.00170 0.00009 -0.00161 2.93629 R137 2.07316 0.00026 0.00043 -0.00025 0.00018 2.07334 R138 2.07113 -0.00025 -0.00041 0.00033 -0.00008 2.07105 R139 2.96175 -0.00279 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-0.01197 0.00333 0.00394 -0.00246 0.00151 -0.01046 D377 1.15699 -0.00099 -0.00609 0.00751 0.00141 1.15840 D378 -3.03043 -0.00116 -0.00907 0.01030 0.00122 -3.02921 D379 -0.94745 -0.00105 -0.00544 0.00614 0.00069 -0.94676 D380 -1.05602 0.00032 -0.00722 0.00345 -0.00377 -1.05979 D381 1.03974 0.00015 -0.01020 0.00624 -0.00395 1.03578 D382 3.12272 0.00026 -0.00656 0.00207 -0.00449 3.11824 D383 3.10965 0.00084 -0.00591 0.00586 -0.00004 3.10960 D384 -1.07778 0.00067 -0.00889 0.00865 -0.00023 -1.07801 D385 1.00520 0.00079 -0.00525 0.00449 -0.00076 1.00445 D386 0.01393 0.00029 -0.00032 0.00038 0.00006 0.01399 D387 3.12721 0.00004 0.00157 -0.00107 0.00051 3.12771 D388 -3.11256 0.00056 0.00245 -0.00042 0.00204 -3.11052 D389 0.00072 0.00032 0.00434 -0.00187 0.00248 0.00320 D390 -0.00188 0.00055 0.00987 -0.00280 0.00706 0.00518 D391 -3.13018 0.00051 0.00781 -0.00339 0.00441 -3.12577 D392 3.12429 0.00028 0.00700 -0.00193 0.00505 3.12934 D393 -0.00400 0.00024 0.00493 -0.00253 0.00240 -0.00160 D394 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-0.00430 3.13433 D412 -1.73780 -0.00254 -0.03432 0.00124 -0.03307 -1.77087 D413 0.39470 -0.00030 -0.02300 0.00369 -0.01932 0.37538 D414 2.42740 -0.00007 -0.02248 0.00508 -0.01740 2.40999 D415 1.41469 -0.00259 -0.03838 0.00258 -0.03579 1.37890 D416 -2.73600 -0.00036 -0.02707 0.00503 -0.02204 -2.75804 D417 -0.70330 -0.00013 -0.02654 0.00643 -0.02012 -0.72343 D418 -1.95540 0.00297 0.01527 0.01436 0.02963 -1.92578 D419 0.18517 0.00035 0.00939 0.00795 0.01733 0.20250 D420 2.22030 0.00165 0.01371 0.00702 0.02072 2.24102 D421 2.20976 0.00100 0.00319 0.01167 0.01486 2.22462 D422 -1.93285 -0.00162 -0.00270 0.00526 0.00256 -1.93029 D423 0.10229 -0.00033 0.00162 0.00433 0.00595 0.10824 D424 0.19308 0.00080 0.00380 0.01002 0.01383 0.20691 D425 2.33365 -0.00182 -0.00208 0.00361 0.00153 2.33519 D426 -1.91439 -0.00053 0.00224 0.00268 0.00492 -1.90947 D427 0.28801 -0.00578 -0.07377 -0.07434 -0.14750 0.14051 D428 -3.00896 0.00563 0.03539 0.11690 0.15170 -2.85726 D429 -1.88490 -0.00465 -0.06746 -0.07150 -0.13838 -2.02329 D430 1.10132 0.00676 0.04169 0.11974 0.16081 1.26213 D431 2.42707 -0.00581 -0.07182 -0.07056 -0.14177 2.28530 D432 -0.86989 0.00559 0.03734 0.12068 0.15742 -0.71247 D433 -1.41864 -0.00005 -0.01702 0.01625 -0.00077 -1.41941 D434 0.68371 -0.00025 -0.01583 0.01477 -0.00107 0.68264 D435 2.79789 -0.00006 -0.01648 0.01542 -0.00107 2.79682 D436 1.66957 0.00047 -0.00786 0.01032 0.00247 1.67203 D437 -2.51127 0.00027 -0.00667 0.00884 0.00217 -2.50910 D438 -0.39709 0.00045 -0.00732 0.00949 0.00217 -0.39492 D439 -1.81849 -0.00041 -0.00440 0.00026 -0.00412 -1.82261 D440 0.29505 -0.00044 -0.00488 0.00050 -0.00436 0.29069 D441 2.42473 -0.00037 -0.00447 0.00020 -0.00426 2.42047 D442 1.25801 0.00035 0.01207 -0.00760 0.00446 1.26246 D443 -2.91164 0.00032 0.01159 -0.00736 0.00422 -2.90742 D444 -0.78196 0.00039 0.01200 -0.00766 0.00432 -0.77764 D445 -2.19986 -0.00066 -0.00978 0.00352 -0.00626 -2.20611 D446 -0.09882 -0.00025 -0.00740 0.00374 -0.00365 -0.10247 D447 2.02775 -0.00008 -0.00621 0.00253 -0.00367 2.02408 D448 0.93751 0.00006 -0.01257 0.01888 0.00631 0.94381 D449 3.03854 0.00047 -0.01019 0.01910 0.00891 3.04745 D450 -1.11808 0.00064 -0.00900 0.01790 0.00889 -1.10918 Item Value Threshold Converged? Maximum Force 0.016339 0.002500 NO RMS Force 0.002188 0.001667 NO Maximum Displacement 0.422850 0.010000 NO RMS Displacement 0.066416 0.006667 NO Predicted change in Energy=-2.360644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 01:18:46 2025, MaxMem= 4026531840 cpu: 6.8 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.605115 6.317375 18.120442 2 1 0 22.055762 5.395805 18.158030 3 6 0 21.486725 6.950995 19.438655 4 1 0 20.425997 7.166133 19.607094 5 6 0 22.012039 5.993147 20.552398 6 1 0 23.109969 6.003793 20.525676 7 1 0 21.710734 6.415852 21.514652 8 6 0 21.533895 4.585309 20.379157 9 7 0 22.112120 3.780406 19.405420 10 6 0 21.406413 2.656183 19.455841 11 1 0 21.605935 1.796221 18.834184 12 7 0 20.411793 2.660082 20.394479 13 6 0 20.495622 3.901835 20.975597 14 1 0 19.826268 4.206337 21.764679 15 6 0 22.207311 8.302228 19.549941 16 8 0 22.125494 8.988280 20.563662 17 7 0 13.046175 3.083807 26.359102 18 1 0 13.522645 2.941195 27.242411 19 6 0 13.882473 2.898820 25.173424 20 1 0 14.200100 3.868389 24.776383 21 6 0 15.112296 2.036193 25.527077 22 1 0 14.782584 1.076465 25.939598 23 1 0 15.681657 1.821283 24.619523 24 16 0 16.264757 2.783495 26.743372 25 6 0 13.153293 2.196417 24.012906 26 8 0 13.491727 2.461546 22.856290 27 7 0 12.067680 3.495326 20.047240 28 1 0 12.743330 4.218338 20.255476 29 6 0 12.279470 2.708078 18.844382 30 1 0 11.471256 2.887230 18.126879 31 6 0 13.642580 3.035465 18.207108 32 1 0 14.447295 2.737288 18.885340 33 1 0 13.737220 2.455255 17.285422 34 16 0 13.846311 4.832946 17.848324 35 6 0 12.233901 1.190688 19.125577 36 8 0 11.763542 0.416020 18.285127 37 7 0 12.830127 0.793107 20.273518 38 1 0 13.073101 1.485841 20.983886 39 6 0 12.854960 -0.613864 20.679646 40 1 0 12.972740 -1.209667 19.770335 41 6 0 14.009397 -0.928273 21.646403 42 1 0 13.857107 -0.372493 22.575858 43 1 0 13.923642 -1.993689 21.896794 44 6 0 15.377044 -0.661025 21.100770 45 7 0 15.992517 -1.537408 20.224572 46 6 0 17.176003 -0.990875 20.015098 47 1 0 17.939412 -1.428833 19.387946 48 7 0 17.397492 0.185662 20.709124 49 6 0 16.228942 0.394601 21.386257 50 1 0 16.069377 1.254878 22.015702 51 6 0 11.482117 -0.916058 21.316425 52 8 0 11.267476 -0.835402 22.530744 53 26 0 19.001927 1.300601 20.670502 54 6 0 20.734932 -0.993100 18.810046 55 6 0 20.315904 0.072451 23.514043 56 6 0 17.255931 3.665515 22.486971 57 6 0 17.659360 2.580605 17.792125 58 7 0 20.261654 -0.131446 21.067566 59 6 0 20.902758 -0.985387 20.187431 60 6 0 21.766142 -1.918749 20.899996 61 6 0 21.638161 -1.615700 22.232968 62 6 0 20.704319 -0.511306 22.323558 63 6 0 22.328897 -2.262354 23.395163 64 6 0 22.649838 -2.957690 20.277148 65 6 0 24.112260 -2.461876 20.043449 66 6 0 25.179804 -3.185741 20.912389 67 8 0 26.363925 -3.067701 20.501412 68 8 0 24.828669 -3.811648 21.945909 69 7 0 18.816288 1.784578 22.631032 70 6 0 19.433207 1.143482 23.662386 71 6 0 19.062528 1.717947 24.937548 72 6 0 18.189315 2.743565 24.655773 73 6 0 18.049834 2.775880 23.203414 74 6 0 19.561684 1.230685 26.266959 75 6 0 17.490165 3.670112 25.607517 76 6 0 18.434501 4.470311 26.515859 77 7 0 17.708171 2.853955 20.222865 78 6 0 17.097224 3.699738 21.099814 79 6 0 16.246653 4.641148 20.404817 80 6 0 16.368900 4.348756 19.063894 81 6 0 17.284763 3.217308 18.980445 82 6 0 15.391357 5.666151 21.092229 83 6 0 15.723071 5.004909 17.878107 84 6 0 16.045743 6.499318 17.720904 85 7 0 19.152226 0.852055 18.681817 86 6 0 18.511109 1.497402 17.652795 87 6 0 18.879805 0.906936 16.374247 88 6 0 19.760391 -0.105667 16.647121 89 6 0 19.910579 -0.115599 18.101200 90 6 0 18.360983 1.360611 15.041957 91 6 0 20.457523 -1.030329 15.690747 92 6 0 19.845639 -2.453733 15.572965 93 6 0 20.728356 -3.595553 16.178970 94 8 0 21.755089 -3.268693 16.834121 95 8 0 20.404296 -4.748554 15.808479 96 1 0 17.269830 1.254296 14.973190 97 1 0 18.593886 2.416662 14.846111 98 1 0 18.796837 0.770513 14.230636 99 1 0 14.769349 5.191379 21.863463 100 1 0 15.994541 6.437771 21.590345 101 1 0 14.723816 6.168624 20.388836 102 1 0 19.623215 0.136646 26.289346 103 1 0 20.568283 1.611852 26.490361 104 1 0 18.895803 1.534971 27.078538 105 1 0 22.714129 -1.508170 24.095042 106 1 0 21.642172 -2.906163 23.965142 107 1 0 23.174820 -2.872276 23.053053 108 1 0 18.864522 -2.504238 16.061564 109 1 0 19.664722 -2.704518 14.520580 110 1 0 15.709239 7.080971 18.584090 111 1 0 17.128269 6.634861 17.617612 112 1 0 15.561748 6.905351 16.824751 113 1 0 19.027014 3.817308 27.163092 114 1 0 19.130092 5.044519 25.894222 115 1 0 17.872831 5.168215 27.146998 116 1 0 24.386089 -2.570284 18.989194 117 1 0 24.200969 -1.390892 20.271151 118 1 0 20.468257 -0.553103 14.702865 119 1 0 21.501344 -1.163160 15.997182 120 1 0 22.707209 -3.820452 20.947088 121 1 0 22.235033 -3.296162 19.322078 122 1 0 17.240425 2.968709 16.870297 123 1 0 16.696243 4.406024 23.046387 124 1 0 20.748984 -0.342043 24.417497 125 1 0 21.269033 -1.747169 18.229291 126 1 0 16.059434 4.506232 16.966871 127 1 0 16.887490 4.388048 25.046592 128 6 0 20.568565 6.425125 17.222093 129 8 0 19.713598 7.305028 17.293192 130 6 0 20.603571 5.406894 16.090127 131 1 0 21.296508 5.737050 15.305945 132 1 0 20.925462 4.420790 16.438973 133 1 0 19.604459 5.334217 15.655776 134 7 0 22.958907 8.654194 18.469725 135 1 0 22.932176 8.083973 17.637428 136 1 0 23.398836 9.561904 18.461769 137 6 0 12.019631 4.000470 26.355908 138 8 0 11.605694 4.525300 25.331516 139 6 0 11.377324 4.261902 27.713412 140 1 0 10.406899 3.754201 27.752374 141 1 0 11.981885 3.919007 28.559287 142 1 0 11.192041 5.334760 27.811014 143 7 0 12.246966 1.261342 24.360182 144 1 0 11.850687 0.613104 23.669942 145 1 0 12.037675 1.117570 25.337149 146 6 0 10.883728 3.457562 20.727303 147 8 0 9.981083 2.683960 20.414958 148 6 0 10.758600 4.438967 21.880060 149 1 0 10.480253 3.899330 22.788341 150 1 0 11.679526 4.989465 22.087091 151 1 0 9.956637 5.150429 21.652548 152 7 0 10.520196 -1.265363 20.420615 153 1 0 10.685274 -0.981035 19.453806 154 1 0 9.567944 -1.200326 20.760368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0242274 0.0158539 0.0151649 Leave Link 202 at Tue Apr 1 01:18:46 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18607.7469170835 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 01:18:46 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74259 LenP2D= 214338. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.26D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1300 1285 1288 1294 1300 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 01:18:49 2025, MaxMem= 4026531840 cpu: 62.1 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 01:18:49 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.005750 0.019392 -0.004713 Rot= 1.000000 -0.000231 0.000015 0.000072 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.005463 0.000717 0.006959 Rot= 1.000000 -0.000171 -0.000124 -0.000240 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.94D-01 Max alpha theta= 3.870 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 01:18:53 2025, MaxMem= 4026531840 cpu: 57.2 elap: 3.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.77656718657 DIIS: error= 4.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.77656718657 IErMin= 1 ErrMin= 4.22D-03 ErrMax= 4.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 1.08D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 86.135 Goal= None Shift= 0.000 GapD= 86.135 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.57D-04 MaxDP=1.87D-02 OVMax= 4.04D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-04 CP: 1.00D+00 E= -4819.79368525851 Delta-E= -0.017118071941 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79368525851 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 1.08D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: 0.721D-01 0.928D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.711D-01 0.929D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=3.13D-04 MaxDP=9.18D-02 DE=-1.71D-02 OVMax= 2.78D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.09D-04 CP: 9.99D-01 6.56D-01 E= -4819.67918477814 Delta-E= 0.114500480377 Rises=F Damp=F DIIS: error= 1.41D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79368525851 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 1.41D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.942D+00 0.582D-01 Coeff: 0.000D+00 0.942D+00 0.582D-01 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=6.00D-02 DE= 1.15D-01 OVMax= 1.45D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 7.99D-05 CP: 9.99D-01 7.80D-01 5.42D-01 E= -4819.77590684991 Delta-E= -0.096722071772 Rises=F Damp=F DIIS: error= 4.35D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79368525851 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 4.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 1.41D-03 IDIUse=3 WtCom= 1.32D-01 WtEn= 8.68D-01 Coeff-Com: -0.470D-01 0.807D+00-0.164D-01 0.256D+00 Coeff-En: 0.000D+00 0.819D+00 0.000D+00 0.181D+00 Coeff: -0.618D-02 0.817D+00-0.216D-02 0.191D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.78D-02 DE=-9.67D-02 OVMax= 1.18D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 3.50D-05 CP: 1.00D+00 9.45D-01 1.81D-01 6.31D-01 E= -4819.79325391881 Delta-E= -0.017347068904 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79368525851 IErMin= 5 ErrMin= 1.35D-03 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 1.41D-03 IDIUse=3 WtCom= 2.14D-01 WtEn= 7.86D-01 EnCoef did 8 forward-backward iterations Coeff-Com: -0.438D-01 0.680D+00-0.154D-01 0.164D+00 0.215D+00 Coeff-En: 0.000D+00 0.577D+00 0.000D+00 0.335D-01 0.389D+00 Coeff: -0.936D-02 0.599D+00-0.330D-02 0.613D-01 0.352D+00 Gap= 0.021 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=2.33D-02 DE=-1.73D-02 OVMax= 1.44D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 5.45D-05 CP: 1.00D+00 9.77D-01 2.62D-01 -2.48D-01 -1.76D+00 E= -4819.78701182641 Delta-E= 0.006242092404 Rises=F Damp=F DIIS: error= 3.29D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.79368525851 IErMin= 5 ErrMin= 1.35D-03 ErrMax= 3.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-03 BMatP= 1.41D-03 IDIUse=3 WtCom= 2.14D-01 WtEn= 7.86D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.309D-01 0.401D+00-0.309D-01 0.159D-01 0.472D+00 0.173D+00 Coeff-En: 0.000D+00 0.486D+00 0.000D+00 0.000D+00 0.409D+00 0.106D+00 Coeff: -0.662D-02 0.468D+00-0.660D-02 0.339D-02 0.422D+00 0.120D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=8.60D-05 MaxDP=1.52D-02 DE= 6.24D-03 OVMax= 1.03D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 9.24D-06 CP: 1.00D+00 1.02D+00 1.00D-01 2.06D-01 -3.95D-01 CP: 3.66D-01 E= -4819.79459846305 Delta-E= -0.007586636639 Rises=F Damp=F DIIS: error= 8.91D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.79459846305 IErMin= 7 ErrMin= 8.91D-04 ErrMax= 8.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-04 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.91D-03 EnCoef did 8 forward-backward iterations Coeff-Com: -0.211D-01 0.245D+00 0.112D-01-0.647D-01 0.431D+00 0.743D-01 Coeff-Com: 0.323D+00 Coeff-En: 0.000D+00 0.142D+00 0.000D+00 0.000D+00 0.326D+00 0.000D+00 Coeff-En: 0.532D+00 Coeff: -0.209D-01 0.245D+00 0.111D-01-0.641D-01 0.430D+00 0.737D-01 Coeff: 0.325D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=4.29D-03 DE=-7.59D-03 OVMax= 2.21D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 4.60D-06 CP: 1.00D+00 1.02D+00 9.25D-02 2.24D-01 1.85D-01 CP: 2.20D-01 6.90D-01 E= -4819.79519451902 Delta-E= -0.000596055972 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79519451902 IErMin= 8 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 7.29D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.620D-02 0.609D-01-0.178D-02-0.240D-01 0.218D+00 0.478D-01 Coeff-Com: 0.129D+00 0.576D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.131D-01 0.000D+00 Coeff-En: 0.000D+00 0.987D+00 Coeff: -0.620D-02 0.609D-01-0.178D-02-0.240D-01 0.218D+00 0.478D-01 Coeff: 0.129D+00 0.577D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=4.65D-04 DE=-5.96D-04 OVMax= 1.66D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.00D+00 1.02D+00 9.37D-02 2.46D-01 2.21D-01 CP: 2.28D-01 7.03D-01 7.94D-01 E= -4819.79520290541 Delta-E= -0.000008386389 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.79520290541 IErMin= 8 ErrMin= 1.02D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-06 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.125D-02 0.581D-02-0.323D-02 0.396D-02 0.765D-01 0.225D-01 Coeff-Com: 0.312D-01 0.412D+00 0.453D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.988D-01 0.901D+00 Coeff: -0.125D-02 0.580D-02-0.323D-02 0.396D-02 0.764D-01 0.225D-01 Coeff: 0.312D-01 0.412D+00 0.453D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=6.60D-04 DE=-8.39D-06 OVMax= 3.70D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.02D+00 1.02D-01 2.65D-01 2.21D-01 CP: 2.29D-01 7.15D-01 9.98D-01 6.55D-01 E= -4819.79521133403 Delta-E= -0.000008428626 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79521133403 IErMin=10 ErrMin= 3.06D-05 ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-07 BMatP= 8.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-03-0.115D-01-0.155D-02 0.684D-02 0.515D-02 0.741D-02 Coeff-Com: -0.244D-02 0.176D+00 0.352D+00 0.467D+00 Coeff: 0.578D-03-0.115D-01-0.155D-02 0.684D-02 0.515D-02 0.741D-02 Coeff: -0.244D-02 0.176D+00 0.352D+00 0.467D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.74D-04 DE=-8.43D-06 OVMax= 7.86D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.94D-07 CP: 1.00D+00 1.02D+00 1.01D-01 2.60D-01 2.18D-01 CP: 2.36D-01 7.49D-01 1.03D+00 8.71D-01 7.89D-01 E= -4819.79521224966 Delta-E= -0.000000915628 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79521224966 IErMin=11 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 6.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-03-0.108D-01-0.320D-03 0.370D-02-0.155D-01 0.168D-02 Coeff-Com: -0.977D-02 0.301D-01 0.153D+00 0.365D+00 0.482D+00 Coeff: 0.773D-03-0.108D-01-0.320D-03 0.370D-02-0.155D-01 0.168D-02 Coeff: -0.977D-02 0.301D-01 0.153D+00 0.365D+00 0.482D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.12D-07 MaxDP=9.63D-05 DE=-9.16D-07 OVMax= 4.13D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 1.00D+00 1.02D+00 1.01D-01 2.59D-01 2.17D-01 CP: 2.38D-01 7.70D-01 1.07D+00 9.34D-01 1.05D+00 CP: 9.04D-01 E= -4819.79521252099 Delta-E= -0.000000271324 Rises=F Damp=F DIIS: error= 9.51D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79521252099 IErMin=12 ErrMin= 9.51D-06 ErrMax= 9.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-08 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-03-0.399D-02-0.629D-04 0.129D-02-0.132D-01 0.740D-03 Coeff-Com: -0.966D-02-0.304D-01 0.545D-02 0.134D+00 0.358D+00 0.557D+00 Coeff: 0.366D-03-0.399D-02-0.629D-04 0.129D-02-0.132D-01 0.740D-03 Coeff: -0.966D-02-0.304D-01 0.545D-02 0.134D+00 0.358D+00 0.557D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=8.83D-05 DE=-2.71D-07 OVMax= 2.97D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 1.00D+00 1.02D+00 1.01D-01 2.57D-01 2.14D-01 CP: 2.42D-01 7.81D-01 1.11D+00 1.01D+00 1.21D+00 CP: 1.23D+00 8.12D-01 E= -4819.79521262669 Delta-E= -0.000000105705 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79521262669 IErMin=13 ErrMin= 5.86D-06 ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 6.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-04 0.205D-02 0.128D-04 0.433D-03-0.608D-02-0.795D-03 Coeff-Com: -0.593D-02-0.467D-01-0.863D-01-0.975D-01 0.471D-01 0.568D+00 Coeff-Com: 0.626D+00 Coeff: -0.477D-04 0.205D-02 0.128D-04 0.433D-03-0.608D-02-0.795D-03 Coeff: -0.593D-02-0.467D-01-0.863D-01-0.975D-01 0.471D-01 0.568D+00 Coeff: 0.626D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.52D-07 MaxDP=1.24D-04 DE=-1.06D-07 OVMax= 3.44D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.02D+00 1.02D-01 2.60D-01 2.17D-01 CP: 2.42D-01 7.93D-01 1.15D+00 1.08D+00 1.37D+00 CP: 1.48D+00 1.37D+00 7.68D-01 E= -4819.79521271448 Delta-E= -0.000000087792 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79521271448 IErMin=14 ErrMin= 2.69D-06 ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-03 0.389D-02 0.150D-03-0.729D-03 0.995D-03-0.862D-03 Coeff-Com: -0.215D-03-0.301D-01-0.832D-01-0.154D+00-0.126D+00 0.285D+00 Coeff-Com: 0.593D+00 0.511D+00 Coeff: -0.219D-03 0.389D-02 0.150D-03-0.729D-03 0.995D-03-0.862D-03 Coeff: -0.215D-03-0.301D-01-0.832D-01-0.154D+00-0.126D+00 0.285D+00 Coeff: 0.593D+00 0.511D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=6.93D-05 DE=-8.78D-08 OVMax= 1.69D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 9.94D-08 CP: 1.00D+00 1.02D+00 1.02D-01 2.58D-01 2.16D-01 CP: 2.44D-01 8.01D-01 1.17D+00 1.12D+00 1.47D+00 CP: 1.65D+00 1.55D+00 1.29D+00 9.63D-01 E= -4819.79521274785 Delta-E= -0.000000033371 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.79521274785 IErMin=15 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.206D-02 0.103D-03-0.601D-03 0.229D-02-0.593D-03 Coeff-Com: 0.150D-02-0.800D-02-0.321D-01-0.774D-01-0.978D-01 0.458D-01 Coeff-Com: 0.221D+00 0.340D+00 0.604D+00 Coeff: -0.134D-03 0.206D-02 0.103D-03-0.601D-03 0.229D-02-0.593D-03 Coeff: 0.150D-02-0.800D-02-0.321D-01-0.774D-01-0.978D-01 0.458D-01 Coeff: 0.221D+00 0.340D+00 0.604D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=3.88D-05 DE=-3.34D-08 OVMax= 7.96D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 4.86D-08 CP: 1.00D+00 1.02D+00 1.02D-01 2.59D-01 2.17D-01 CP: 2.44D-01 8.03D-01 1.17D+00 1.13D+00 1.50D+00 CP: 1.72D+00 1.67D+00 1.43D+00 1.32D+00 1.19D+00 E= -4819.79521275307 Delta-E= -0.000000005220 Rises=F Damp=F DIIS: error= 8.68D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79521275307 IErMin=16 ErrMin= 8.68D-07 ErrMax= 8.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-04 0.210D-03 0.161D-04-0.205D-03 0.139D-02-0.225D-04 Coeff-Com: 0.726D-03 0.427D-02 0.347D-02-0.629D-02-0.298D-01-0.588D-01 Coeff-Com: -0.402D-01 0.801D-01 0.454D+00 0.591D+00 Coeff: -0.253D-04 0.210D-03 0.161D-04-0.205D-03 0.139D-02-0.225D-04 Coeff: 0.726D-03 0.427D-02 0.347D-02-0.629D-02-0.298D-01-0.588D-01 Coeff: -0.402D-01 0.801D-01 0.454D+00 0.591D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.25D-08 MaxDP=2.48D-05 DE=-5.22D-09 OVMax= 5.28D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 3.19D-08 CP: 1.00D+00 1.02D+00 1.02D-01 2.59D-01 2.17D-01 CP: 2.44D-01 8.03D-01 1.17D+00 1.13D+00 1.51D+00 CP: 1.74D+00 1.72D+00 1.56D+00 1.56D+00 1.62D+00 CP: 1.03D+00 E= -4819.79521275575 Delta-E= -0.000000002678 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79521275575 IErMin=17 ErrMin= 6.19D-07 ErrMax= 6.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-04-0.408D-03 0.101D-05-0.424D-04 0.329D-03 0.207D-03 Coeff-Com: -0.573D-04 0.475D-02 0.926D-02 0.131D-01 0.107D-02-0.508D-01 Coeff-Com: -0.789D-01-0.259D-01 0.168D+00 0.426D+00 0.533D+00 Coeff: 0.197D-04-0.408D-03 0.101D-05-0.424D-04 0.329D-03 0.207D-03 Coeff: -0.573D-04 0.475D-02 0.926D-02 0.131D-01 0.107D-02-0.508D-01 Coeff: -0.789D-01-0.259D-01 0.168D+00 0.426D+00 0.533D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=1.45D-05 DE=-2.68D-09 OVMax= 2.92D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.02D+00 1.01D-01 2.59D-01 2.17D-01 CP: 2.44D-01 8.02D-01 1.17D+00 1.13D+00 1.51D+00 CP: 1.74D+00 1.74D+00 1.63D+00 1.70D+00 1.86D+00 CP: 1.37D+00 1.10D+00 E= -4819.79521275760 Delta-E= -0.000000001848 Rises=F Damp=F DIIS: error= 8.55D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79521275760 IErMin=17 ErrMin= 6.19D-07 ErrMax= 8.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 5.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-04-0.395D-03-0.293D-04 0.200D-03-0.533D-03 0.215D-03 Coeff-Com: -0.875D-03 0.182D-02 0.415D-02 0.117D-01 0.141D-01-0.444D-02 Coeff-Com: -0.371D-01-0.541D-01-0.847D-01 0.384D-01 0.292D+00 0.820D+00 Coeff: 0.273D-04-0.395D-03-0.293D-04 0.200D-03-0.533D-03 0.215D-03 Coeff: -0.875D-03 0.182D-02 0.415D-02 0.117D-01 0.141D-01-0.444D-02 Coeff: -0.371D-01-0.541D-01-0.847D-01 0.384D-01 0.292D+00 0.820D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.20D-08 MaxDP=1.39D-05 DE=-1.85D-09 OVMax= 3.73D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.02D+00 1.01D-01 2.59D-01 2.17D-01 CP: 2.44D-01 8.01D-01 1.17D+00 1.13D+00 1.51D+00 CP: 1.74D+00 1.76D+00 1.70D+00 1.85D+00 2.14D+00 CP: 1.67D+00 1.69D+00 1.19D+00 E= -4819.79521275797 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 5.14D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79521275797 IErMin=19 ErrMin= 5.14D-07 ErrMax= 5.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 5.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-04-0.101D-03-0.400D-04 0.262D-03-0.696D-03 0.135D-03 Coeff-Com: -0.971D-03-0.893D-03-0.242D-02 0.246D-02 0.108D-01 0.264D-01 Coeff-Com: 0.108D-01-0.301D-01-0.159D+00-0.187D+00-0.104D+00 0.746D+00 Coeff-Com: 0.688D+00 Coeff: 0.127D-04-0.101D-03-0.400D-04 0.262D-03-0.696D-03 0.135D-03 Coeff: -0.971D-03-0.893D-03-0.242D-02 0.246D-02 0.108D-01 0.264D-01 Coeff: 0.108D-01-0.301D-01-0.159D+00-0.187D+00-0.104D+00 0.746D+00 Coeff: 0.688D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=1.23D-05 DE=-3.75D-10 OVMax= 2.91D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.02D+00 1.01D-01 2.59D-01 2.17D-01 CP: 2.44D-01 8.00D-01 1.17D+00 1.13D+00 1.51D+00 CP: 1.74D+00 1.77D+00 1.75D+00 1.98D+00 2.37D+00 CP: 1.93D+00 2.14D+00 2.08D+00 1.06D+00 E= -4819.79521275868 Delta-E= -0.000000000706 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79521275868 IErMin=20 ErrMin= 4.18D-07 ErrMax= 4.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-05 0.130D-03-0.180D-04 0.114D-03-0.342D-03 0.804D-04 Coeff-Com: -0.482D-03-0.185D-02-0.538D-02-0.456D-02 0.116D-02 0.276D-01 Coeff-Com: 0.306D-01 0.642D-02-0.942D-01-0.182D+00-0.296D+00 0.273D+00 Coeff-Com: 0.651D+00 0.595D+00 Coeff: -0.269D-05 0.130D-03-0.180D-04 0.114D-03-0.342D-03 0.804D-04 Coeff: -0.482D-03-0.185D-02-0.538D-02-0.456D-02 0.116D-02 0.276D-01 Coeff: 0.306D-01 0.642D-02-0.942D-01-0.182D+00-0.296D+00 0.273D+00 Coeff: 0.651D+00 0.595D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=8.37D-06 DE=-7.06D-10 OVMax= 1.90D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79521275901 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79521275901 IErMin=20 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-05 0.122D-03 0.125D-04-0.666D-04 0.255D-04-0.109D-03 Coeff-Com: -0.113D-02-0.367D-02-0.400D-02-0.197D-02 0.137D-01 0.181D-01 Coeff-Com: 0.142D-01-0.245D-01-0.723D-01-0.207D+00 0.587D-02 0.284D+00 Coeff-Com: 0.435D+00 0.544D+00 Coeff: -0.528D-05 0.122D-03 0.125D-04-0.666D-04 0.255D-04-0.109D-03 Coeff: -0.113D-02-0.367D-02-0.400D-02-0.197D-02 0.137D-01 0.181D-01 Coeff: 0.142D-01-0.245D-01-0.723D-01-0.207D+00 0.587D-02 0.284D+00 Coeff: 0.435D+00 0.544D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=3.29D-06 DE=-3.35D-10 OVMax= 8.23D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 E= -4819.79521275891 Delta-E= 0.000000000106 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79521275901 IErMin=20 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 2.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-05 0.307D-04 0.230D-04 0.111D-04-0.140D-04-0.892D-04 Coeff-Com: -0.830D-03-0.805D-03-0.115D-02 0.117D-02 0.110D-02 0.773D-02 Coeff-Com: 0.113D-01 0.130D-01-0.715D-01-0.783D-01-0.109D-01 0.127D+00 Coeff-Com: 0.484D+00 0.517D+00 Coeff: -0.165D-05 0.307D-04 0.230D-04 0.111D-04-0.140D-04-0.892D-04 Coeff: -0.830D-03-0.805D-03-0.115D-02 0.117D-02 0.110D-02 0.773D-02 Coeff: 0.113D-01 0.130D-01-0.715D-01-0.783D-01-0.109D-01 0.127D+00 Coeff: 0.484D+00 0.517D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.70D-09 MaxDP=1.51D-06 DE= 1.06D-10 OVMax= 4.06D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 5.00D-09 CP: 1.00D+00 1.40D+00 E= -4819.79521275895 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.79521275901 IErMin=20 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 2.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-04 0.482D-04-0.962D-06 0.144D-04 0.369D-03 0.614D-03 Coeff-Com: 0.587D-03-0.668D-03-0.490D-02-0.668D-02 0.238D-02 0.246D-01 Coeff-Com: 0.502D-01 0.254D-01-0.779D-01-0.147D+00-0.918D-01 0.169D+00 Coeff-Com: 0.407D+00 0.649D+00 Coeff: -0.162D-04 0.482D-04-0.962D-06 0.144D-04 0.369D-03 0.614D-03 Coeff: 0.587D-03-0.668D-03-0.490D-02-0.668D-02 0.238D-02 0.246D-01 Coeff: 0.502D-01 0.254D-01-0.779D-01-0.147D+00-0.918D-01 0.169D+00 Coeff: 0.407D+00 0.649D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.93D-09 MaxDP=1.79D-06 DE=-4.00D-11 OVMax= 4.55D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 4.64D-09 CP: 1.00D+00 1.78D+00 1.60D+00 E= -4819.79521275918 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 5.05D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79521275918 IErMin=20 ErrMin= 5.05D-08 ErrMax= 5.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04 0.219D-04 0.420D-05 0.259D-03 0.659D-03 0.545D-03 Coeff-Com: -0.259D-03-0.360D-02-0.449D-02-0.875D-03 0.132D-01 0.308D-01 Coeff-Com: 0.423D-01-0.212D-01-0.103D+00-0.131D+00-0.728D-01 0.111D+00 Coeff-Com: 0.534D+00 0.604D+00 Coeff: -0.157D-04 0.219D-04 0.420D-05 0.259D-03 0.659D-03 0.545D-03 Coeff: -0.259D-03-0.360D-02-0.449D-02-0.875D-03 0.132D-01 0.308D-01 Coeff: 0.423D-01-0.212D-01-0.103D+00-0.131D+00-0.728D-01 0.111D+00 Coeff: 0.534D+00 0.604D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.14D-09 MaxDP=8.45D-07 DE=-2.29D-10 OVMax= 3.26D-06 SCF Done: E(RB3LYP) = -4819.79521276 A.U. after 24 cycles NFock= 24 Conv=0.41D-08 -V/T= 2.0168 KE= 4.740278272136D+03 PE=-4.858350351586D+04 EE= 2.041568311388D+04 Leave Link 502 at Tue Apr 1 01:28:19 2025, MaxMem= 4026531840 cpu: 10174.2 elap: 566.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 01:28:19 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74259 LenP2D= 214338. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 01:28:20 2025, MaxMem= 4026531840 cpu: 13.1 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 01:28:20 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 01:29:38 2025, MaxMem= 4026531840 cpu: 1399.0 elap: 77.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.64957932D+01 2.67941232D+00-7.29597494D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000099944 -0.002318791 0.001092635 2 1 -0.000017135 0.000392321 0.000448562 3 6 -0.000325468 0.000432910 -0.000716450 4 1 0.000242543 -0.000335287 0.000894566 5 6 0.000510620 -0.000110296 -0.000096369 6 1 0.000060904 0.000002499 -0.000053217 7 1 -0.000271002 0.000165612 -0.000133707 8 6 0.000458925 0.000865968 -0.001410931 9 7 -0.000865180 0.000111679 0.000277806 10 6 0.000227439 0.000665211 -0.000865082 11 1 -0.000080339 -0.000085297 0.000036698 12 7 -0.000374752 -0.000582710 0.000924314 13 6 0.000587928 -0.000638131 0.000549065 14 1 0.000263638 0.000058914 -0.000078395 15 6 -0.000674634 0.000461116 0.000085165 16 8 -0.000155375 0.000083568 -0.000513451 17 7 0.002018608 -0.000421623 0.000325628 18 1 0.000011693 0.000031696 0.000132419 19 6 0.000185052 -0.000050152 -0.000158302 20 1 0.000006237 -0.000210007 0.000151898 21 6 0.000431854 0.001297444 -0.000044843 22 1 0.000280585 0.000231623 0.000332352 23 1 -0.000165927 -0.000245142 -0.000713528 24 16 0.000316666 0.000203020 0.000969010 25 6 -0.000291408 0.001934018 -0.002322609 26 8 -0.001102390 -0.002480226 -0.000421836 27 7 0.001123025 0.000844639 -0.000872683 28 1 0.000372919 -0.000235474 0.000475917 29 6 -0.001052948 0.000456450 0.000193867 30 1 -0.000331321 0.000243756 0.000451062 31 6 0.000061106 -0.000570878 -0.000145686 32 1 0.000151866 0.000171813 0.000081968 33 1 -0.000085846 -0.000287690 0.000179841 34 16 -0.000576326 0.000277207 0.000698437 35 6 0.002793520 -0.001050562 -0.003511569 36 8 -0.001230715 0.000066315 0.002726057 37 7 0.000024638 0.000599995 0.003574071 38 1 -0.000406485 -0.000405467 -0.000367526 39 6 -0.000601171 0.000239752 -0.000669382 40 1 -0.000054119 0.000656629 -0.000188852 41 6 0.000301478 0.000005054 0.000898821 42 1 -0.000217669 0.000375774 -0.000037882 43 1 -0.000036769 0.000253753 0.000252013 44 6 -0.001744823 0.000147175 -0.000240186 45 7 0.001109667 0.001099176 0.001056010 46 6 0.000472495 -0.000859529 -0.001840972 47 1 -0.000332795 0.000117125 0.000316772 48 7 0.000428513 0.001112685 0.000666219 49 6 0.000931348 -0.001397544 0.000018460 50 1 0.000118056 0.000370315 0.000339105 51 6 0.001402531 -0.000643350 0.002536279 52 8 -0.001064596 0.000621749 -0.001406834 53 26 0.000351954 -0.000351458 -0.001064912 54 6 0.000437773 -0.000333251 -0.000415555 55 6 -0.000194302 0.000430035 0.000225568 56 6 -0.000081169 -0.000156171 0.000144177 57 6 0.000102666 -0.000200366 -0.000303281 58 7 -0.000029796 0.000023125 0.001294355 59 6 0.000100887 -0.000458399 -0.000487199 60 6 -0.000090975 -0.000790147 0.001410825 61 6 0.000462366 0.000488905 -0.001118041 62 6 0.000109334 0.000103819 -0.000768898 63 6 0.000288441 0.000155863 -0.000055777 64 6 0.000094381 0.000691052 0.000280921 65 6 0.000694312 0.000491487 0.000964653 66 6 -0.001310679 -0.001182790 -0.001490008 67 8 0.001075264 0.000856141 0.000152636 68 8 -0.000693272 0.000432296 0.000775212 69 7 -0.000929341 0.001051799 0.000158042 70 6 0.001443020 -0.000799837 0.000352635 71 6 -0.000682196 -0.000388610 -0.000513277 72 6 -0.000907648 0.000258702 -0.000374823 73 6 -0.001362230 -0.001447011 -0.000001857 74 6 -0.000172129 -0.000277832 -0.000033435 75 6 -0.000139310 0.000295125 -0.001078207 76 6 -0.000103192 0.000070322 0.000757318 77 7 -0.000082163 -0.000137012 -0.001429338 78 6 -0.000023408 -0.000200226 0.001075022 79 6 -0.000338871 0.000174847 -0.000496080 80 6 0.000174530 0.000513694 0.000409103 81 6 -0.000151712 -0.000729978 0.000584350 82 6 -0.000063520 -0.000118219 0.000070048 83 6 0.000000676 -0.000593463 -0.000270997 84 6 -0.000344092 0.000022296 0.000127649 85 7 0.000548744 -0.000175498 -0.000179849 86 6 -0.000161821 0.000893757 -0.000417057 87 6 -0.000217220 -0.000486537 0.000501555 88 6 0.000268404 0.000266176 -0.000195290 89 6 -0.000056203 -0.000020820 0.000107056 90 6 -0.000055638 0.000003628 0.000071867 91 6 -0.000179137 0.000190977 0.000335500 92 6 -0.003681784 -0.000338254 0.005098860 93 6 0.012572794 0.002795135 -0.019974578 94 8 -0.003530530 0.000325699 0.008301775 95 8 -0.004858267 -0.002171467 0.006498593 96 1 -0.000028562 -0.000038530 -0.000039704 97 1 -0.000001010 0.000018187 0.000095505 98 1 0.000058835 -0.000030306 0.000009236 99 1 -0.000149503 0.000205549 0.000092361 100 1 0.000030076 -0.000034286 -0.000000659 101 1 -0.000152804 -0.000110288 -0.000008442 102 1 0.000035418 0.000026780 0.000070103 103 1 -0.000041946 0.000067232 -0.000001512 104 1 -0.000037443 -0.000188495 -0.000002637 105 1 -0.000072020 -0.000182621 0.000002662 106 1 0.000076861 -0.000229456 -0.000212743 107 1 -0.000142116 -0.000082994 -0.000143143 108 1 -0.001042593 0.001207419 -0.000281303 109 1 0.000730429 -0.000763578 0.000757084 110 1 0.000213559 0.000002736 -0.000066921 111 1 -0.000054938 0.000149768 0.000210041 112 1 -0.000096453 0.000121663 -0.000070041 113 1 -0.000151053 0.000300032 -0.000050240 114 1 -0.000192481 -0.000109597 -0.000105526 115 1 0.000101646 0.000188672 0.000215034 116 1 0.000113315 -0.000590235 0.000096084 117 1 -0.000211159 0.000013175 -0.000389481 118 1 0.000151571 -0.000243316 -0.000169426 119 1 -0.000240781 -0.000252104 -0.000140892 120 1 0.000083208 -0.000241423 -0.000303905 121 1 -0.000144691 -0.000203396 -0.000020910 122 1 0.000127591 0.000035218 0.000023084 123 1 -0.000075960 0.000191222 0.000477994 124 1 0.000038921 -0.000006195 -0.000061115 125 1 -0.000372013 0.000007652 0.000140531 126 1 0.000066607 -0.000115663 0.000162133 127 1 -0.000199849 -0.000080235 -0.000250776 128 6 0.000651830 0.002010546 -0.000506219 129 8 -0.000360961 -0.001042335 0.000064803 130 6 -0.000464072 -0.000020953 0.000032646 131 1 0.000170076 -0.000123863 0.000168134 132 1 0.000061889 -0.000194503 -0.000014576 133 1 0.000060128 0.000069687 -0.000136556 134 7 0.000470643 -0.000445006 0.000503349 135 1 -0.000194537 0.000246622 -0.000099074 136 1 0.000175868 -0.000006240 -0.000085021 137 6 -0.001202128 -0.000385586 -0.000628589 138 8 0.000627166 -0.000260002 0.000324712 139 6 0.000343237 0.000178770 -0.000064228 140 1 0.000034050 0.000028396 -0.000120684 141 1 -0.000015243 -0.000006726 0.000043559 142 1 -0.000006726 0.000021989 0.000080750 143 7 -0.001013118 -0.001754264 -0.001197968 144 1 0.001570492 0.000838911 0.000357010 145 1 0.000000015 0.000046691 -0.000151888 146 6 -0.000626916 0.000156385 -0.000938879 147 8 0.000279574 -0.000041269 0.000510434 148 6 0.000220518 -0.000141809 0.000374741 149 1 0.000026787 -0.000084307 0.000186868 150 1 0.000078589 0.000136836 -0.000077261 151 1 -0.000089074 -0.000177324 0.000070691 152 7 -0.000034249 0.001659933 -0.001948196 153 1 -0.000139120 -0.000441984 0.000633955 154 1 -0.000264927 -0.000147524 -0.000318983 ------------------------------------------------------------------- Cartesian Forces: Max 0.019974578 RMS 0.001438506 Leave Link 716 at Tue Apr 1 01:29:38 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014077341 RMS 0.001630434 Search for a local minimum. Step number 13 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16304D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 13 11 DE= 7.86D-04 DEPred=-2.36D-03 R=-3.33D-01 Trust test=-3.33D-01 RLast= 4.11D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59764. Iteration 1 RMS(Cart)= 0.03682504 RMS(Int)= 0.00029458 Iteration 2 RMS(Cart)= 0.00059927 RMS(Int)= 0.00004956 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004956 ITry= 1 IFail=0 DXMaxC= 3.44D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93988 -0.00034 -0.00120 0.00000 -0.00120 1.93869 R2 2.77293 -0.00048 0.00057 0.00000 0.00057 2.77350 R3 2.60006 0.00022 0.00178 0.00000 0.00178 2.60184 R4 2.06992 -0.00016 0.00030 0.00000 0.00030 2.07021 R5 2.94812 -0.00126 -0.00150 0.00000 -0.00150 2.94662 R6 2.90149 0.00011 0.00074 0.00000 0.00074 2.90223 R7 2.07550 0.00006 0.00026 0.00000 0.00026 2.07576 R8 2.06612 0.00002 -0.00072 0.00000 -0.00072 2.06539 R9 2.82869 -0.00057 0.00061 0.00000 0.00061 2.82930 R10 2.62555 -0.00054 -0.00083 0.00000 -0.00084 2.62471 R11 2.60542 0.00019 0.00064 0.00000 0.00064 2.60605 R12 2.51017 -0.00022 -0.00034 0.00000 -0.00034 2.50982 R13 2.04038 0.00003 0.00002 0.00000 0.00002 2.04040 R14 2.58439 0.00046 0.00133 0.00000 0.00133 2.58572 R15 2.59566 -0.00007 -0.00066 0.00000 -0.00066 2.59500 R16 3.73769 -0.00010 -0.00160 0.00000 -0.00160 3.73609 R17 2.03828 -0.00020 -0.00014 0.00000 -0.00014 2.03814 R18 2.31828 -0.00037 -0.00017 0.00000 -0.00017 2.31811 R19 2.57422 -0.00006 -0.00018 0.00000 -0.00018 2.57405 R20 1.91562 0.00012 0.00012 0.00000 0.00012 1.91574 R21 2.76407 -0.00106 -0.00210 0.00000 -0.00210 2.76198 R22 2.60074 -0.00012 -0.00104 0.00000 -0.00104 2.59971 R23 2.06888 -0.00024 -0.00065 0.00000 -0.00065 2.06823 R24 2.91634 -0.00148 -0.00223 0.00000 -0.00223 2.91411 R25 2.91035 0.00386 0.00348 0.00000 0.00348 2.91383 R26 2.07006 -0.00016 -0.00026 0.00000 -0.00026 2.06980 R27 2.06492 0.00055 0.00109 0.00000 0.00109 2.06601 R28 3.46702 0.00212 -0.00190 0.00000 -0.00190 3.46512 R29 3.57447 -0.00271 -0.00910 0.00000 -0.00910 3.56537 R30 2.33180 -0.00044 -0.00210 0.00000 -0.00210 2.32970 R31 2.54685 -0.00003 0.00048 0.00000 0.00048 2.54733 R32 1.91097 0.00018 0.00065 0.00000 0.00065 1.91162 R33 2.74595 -0.00018 -0.00060 0.00000 -0.00060 2.74535 R34 2.58116 0.00016 0.00134 0.00000 0.00134 2.58250 R35 2.07019 -0.00001 0.00014 0.00000 0.00014 2.07033 R36 2.91004 -0.00156 -0.00372 0.00000 -0.00373 2.90631 R37 2.91754 -0.00136 -0.00209 0.00000 -0.00210 2.91544 R38 2.06705 0.00012 0.00002 0.00000 0.00002 2.06706 R39 2.06587 -0.00001 0.00010 0.00000 0.00010 2.06596 R40 3.48508 -0.00183 -0.00219 0.00000 -0.00221 3.48288 R41 3.56186 -0.00100 -0.00170 0.00000 -0.00170 3.56016 R42 2.33571 -0.00143 -0.00065 0.00000 -0.00065 2.33505 R43 2.55730 -0.00031 0.00066 0.00000 0.00066 2.55796 R44 1.93043 -0.00063 -0.00175 0.00000 -0.00175 1.92867 R45 2.76774 -0.00274 -0.00372 0.00000 -0.00373 2.76401 R46 2.06638 -0.00021 -0.00041 0.00000 -0.00041 2.06597 R47 2.90686 -0.00020 0.00356 0.00000 0.00356 2.91042 R48 2.91625 -0.00032 0.00179 0.00000 0.00179 2.91804 R49 2.06661 0.00019 0.00043 0.00000 0.00043 2.06704 R50 2.07454 -0.00019 -0.00064 0.00000 -0.00064 2.07390 R51 2.82803 0.00149 0.00299 0.00000 0.00300 2.83103 R52 2.61478 0.00120 0.00031 0.00000 0.00031 2.61509 R53 2.61956 -0.00154 0.00090 0.00000 0.00091 2.62047 R54 2.49502 0.00167 0.00039 0.00000 0.00039 2.49541 R55 2.04223 -0.00047 -0.00101 0.00000 -0.00101 2.04123 R56 2.61505 0.00049 0.00147 0.00000 0.00147 2.61652 R57 2.58255 -0.00021 -0.00117 0.00000 -0.00116 2.58139 R58 3.69285 -0.00072 -0.00103 0.00000 -0.00102 3.69183 R59 2.03682 0.00048 0.00047 0.00000 0.00047 2.03729 R60 2.33528 -0.00116 -0.00126 0.00000 -0.00126 2.33402 R61 2.57015 0.00111 0.00108 0.00000 0.00108 2.57123 R62 3.68149 0.00008 0.00716 0.00000 0.00716 3.68865 R63 3.83217 -0.00194 -0.00365 0.00000 -0.00364 3.82853 R64 3.91273 0.00105 -0.00210 0.00000 -0.00209 3.91064 R65 3.86293 -0.00037 0.00300 0.00000 0.00300 3.86593 R66 2.62217 0.00012 -0.00013 0.00000 -0.00013 2.62204 R67 2.64023 0.00055 0.00051 0.00000 0.00051 2.64074 R68 2.06245 -0.00026 -0.00019 0.00000 -0.00019 2.06227 R69 2.61090 0.00151 0.00041 0.00000 0.00041 2.61131 R70 2.63769 0.00024 -0.00063 0.00000 -0.00063 2.63706 R71 2.04893 -0.00003 0.00008 0.00000 0.00008 2.04901 R72 2.62871 -0.00221 -0.00207 0.00000 -0.00207 2.62663 R73 2.63924 -0.00310 -0.00070 0.00000 -0.00070 2.63853 R74 2.04802 0.00042 0.00131 0.00000 0.00131 2.04933 R75 2.64414 0.00066 0.00096 0.00000 0.00096 2.64510 R76 2.61727 0.00058 -0.00002 0.00000 -0.00002 2.61724 R77 2.04920 -0.00006 -0.00008 0.00000 -0.00008 2.04912 R78 2.61498 0.00042 0.00054 0.00000 0.00054 2.61552 R79 2.61695 0.00023 -0.00369 0.00000 -0.00369 2.61326 R80 2.75430 0.00034 0.00073 0.00000 0.00073 2.75503 R81 2.59453 -0.00121 -0.00229 0.00000 -0.00229 2.59224 R82 2.83349 -0.00039 -0.00098 0.00000 -0.00098 2.83251 R83 2.73844 0.00018 0.00077 0.00000 0.00077 2.73921 R84 2.83205 -0.00010 -0.00017 0.00000 -0.00017 2.83189 R85 2.07614 -0.00015 0.00012 0.00000 0.00012 2.07627 R86 2.07952 -0.00002 -0.00016 0.00000 -0.00016 2.07937 R87 2.07408 -0.00002 -0.00053 0.00000 -0.00053 2.07355 R88 2.95132 -0.00032 -0.00004 0.00000 -0.00004 2.95127 R89 2.06704 0.00001 -0.00023 0.00000 -0.00023 2.06682 R90 2.06904 0.00014 0.00040 0.00000 0.00040 2.06945 R91 2.93893 -0.00100 -0.00176 0.00000 -0.00176 2.93717 R92 2.06853 -0.00001 -0.00046 0.00000 -0.00046 2.06806 R93 2.07588 -0.00008 -0.00004 0.00000 -0.00004 2.07584 R94 2.37909 0.00104 0.00129 0.00000 0.00129 2.38038 R95 2.37777 0.00062 0.00173 0.00000 0.00173 2.37950 R96 2.57397 0.00068 0.00173 0.00000 0.00173 2.57570 R97 2.60327 -0.00342 -0.00106 0.00000 -0.00105 2.60222 R98 2.73420 0.00224 -0.00011 0.00000 -0.00012 2.73408 R99 2.60055 0.00108 0.00109 0.00000 0.00109 2.60164 R100 2.83706 0.00008 0.00026 0.00000 0.00026 2.83732 R101 2.75786 -0.00606 -0.00403 0.00000 -0.00402 2.75384 R102 2.83655 -0.00313 -0.00042 0.00000 -0.00042 2.83613 R103 2.07113 -0.00002 -0.00002 0.00000 -0.00002 2.07111 R104 2.07736 -0.00002 0.00004 0.00000 0.00004 2.07740 R105 2.06547 -0.00003 -0.00024 0.00000 -0.00024 2.06523 R106 2.90131 0.00051 0.00116 0.00000 0.00116 2.90248 R107 2.06429 0.00019 0.00077 0.00000 0.00077 2.06506 R108 2.06698 -0.00029 -0.00069 0.00000 -0.00069 2.06628 R109 2.07009 -0.00012 -0.00027 0.00000 -0.00027 2.06981 R110 2.07085 0.00019 0.00055 0.00000 0.00055 2.07140 R111 2.57561 -0.00049 0.00229 0.00000 0.00229 2.57790 R112 2.57371 -0.00005 -0.00076 0.00000 -0.00077 2.57294 R113 2.73374 -0.00084 -0.00000 0.00000 0.00000 2.73374 R114 2.60379 -0.00133 -0.00049 0.00000 -0.00049 2.60330 R115 2.83755 0.00022 0.00025 0.00000 0.00025 2.83779 R116 2.75534 0.00199 0.00125 0.00000 0.00126 2.75659 R117 2.83693 -0.00039 0.00058 0.00000 0.00059 2.83752 R118 2.07621 0.00006 0.00030 0.00000 0.00030 2.07651 R119 2.07642 -0.00001 -0.00008 0.00000 -0.00008 2.07634 R120 2.06392 0.00005 0.00032 0.00000 0.00032 2.06423 R121 2.90434 0.00021 0.00010 0.00000 0.00010 2.90444 R122 2.06333 -0.00006 -0.00035 0.00000 -0.00035 2.06298 R123 2.06720 -0.00012 0.00023 0.00000 0.00023 2.06742 R124 2.07087 -0.00006 -0.00019 0.00000 -0.00019 2.07068 R125 2.07199 0.00015 0.00032 0.00000 0.00032 2.07231 R126 2.59546 0.00094 0.00086 0.00000 0.00086 2.59632 R127 2.56931 -0.00051 -0.00007 0.00000 -0.00007 2.56924 R128 2.75101 0.00028 -0.00046 0.00000 -0.00046 2.75055 R129 2.58779 0.00009 0.00026 0.00000 0.00026 2.58805 R130 2.83459 -0.00013 -0.00032 0.00000 -0.00032 2.83427 R131 2.76249 -0.00089 0.00020 0.00000 0.00020 2.76269 R132 2.83814 -0.00077 0.00117 0.00000 0.00117 2.83932 R133 2.07582 0.00003 0.00004 0.00000 0.00004 2.07585 R134 2.07684 -0.00000 0.00010 0.00000 0.00010 2.07694 R135 2.06701 0.00003 0.00010 0.00000 0.00010 2.06711 R136 2.93629 -0.00107 -0.00048 0.00000 -0.00048 2.93582 R137 2.07334 0.00005 0.00026 0.00000 0.00026 2.07360 R138 2.07105 -0.00024 -0.00030 0.00000 -0.00030 2.07075 R139 2.95800 -0.00034 -0.00414 0.00000 -0.00414 2.95386 R140 2.07343 0.00075 0.00011 0.00000 0.00011 2.07354 R141 2.07280 -0.00067 0.00003 0.00000 0.00003 2.07283 R142 2.38303 0.00152 0.00093 0.00000 0.00093 2.38396 R143 2.36909 0.00133 0.00058 0.00000 0.00058 2.36968 R144 2.32233 -0.00049 0.00004 0.00000 0.00004 2.32237 R145 2.87795 0.00014 -0.00040 0.00000 -0.00040 2.87756 R146 2.07363 -0.00005 0.00000 0.00000 0.00000 2.07363 R147 2.06811 0.00019 -0.00015 0.00000 -0.00015 2.06796 R148 2.06332 -0.00001 -0.00015 0.00000 -0.00015 2.06317 R149 1.90721 -0.00005 -0.00026 0.00000 -0.00026 1.90695 R150 1.90623 0.00007 0.00025 0.00000 0.00025 1.90647 R151 2.31147 -0.00060 -0.00087 0.00000 -0.00087 2.31060 R152 2.88065 -0.00017 -0.00054 0.00000 -0.00054 2.88011 R153 2.07096 -0.00005 0.00005 0.00000 0.00005 2.07101 R154 2.06886 0.00003 -0.00000 0.00000 -0.00000 2.06886 R155 2.06567 0.00003 -0.00003 0.00000 -0.00003 2.06565 R156 1.93978 -0.00138 -0.00267 0.00000 -0.00267 1.93711 R157 1.90753 -0.00015 -0.00046 0.00000 -0.00046 1.90708 R158 2.32274 -0.00031 0.00001 0.00000 0.00001 2.32275 R159 2.87068 0.00023 -0.00097 0.00000 -0.00097 2.86971 R160 2.06462 0.00019 -0.00010 0.00000 -0.00010 2.06452 R161 2.06492 0.00012 -0.00051 0.00000 -0.00051 2.06442 R162 2.07103 -0.00006 0.00019 0.00000 0.00019 2.07122 R163 1.92975 -0.00075 -0.00062 0.00000 -0.00062 1.92914 R164 1.91455 0.00013 0.00044 0.00000 0.00044 1.91499 A1 1.97162 -0.00068 -0.00138 0.00000 -0.00138 1.97024 A2 2.00969 0.00005 -0.00291 0.00000 -0.00291 2.00678 A3 2.08513 0.00092 0.00427 0.00000 0.00427 2.08940 A4 1.87663 0.00098 0.00104 0.00000 0.00104 1.87767 A5 1.92735 -0.00259 -0.00595 0.00000 -0.00596 1.92140 A6 1.99025 0.00071 -0.00034 0.00000 -0.00035 1.98990 A7 1.91441 0.00007 0.00255 0.00000 0.00255 1.91695 A8 1.84469 -0.00055 -0.00101 0.00000 -0.00101 1.84368 A9 1.90769 0.00145 0.00406 0.00000 0.00406 1.91175 A10 1.88945 0.00077 -0.00112 0.00000 -0.00112 1.88833 A11 1.87354 0.00112 0.00292 0.00000 0.00291 1.87645 A12 1.96847 -0.00362 -0.00453 0.00000 -0.00453 1.96394 A13 1.86832 -0.00036 0.00027 0.00000 0.00027 1.86859 A14 1.90246 0.00115 0.00016 0.00000 0.00017 1.90263 A15 1.95784 0.00107 0.00241 0.00000 0.00241 1.96025 A16 2.08638 0.00028 0.00003 0.00000 0.00003 2.08641 A17 2.28726 -0.00021 0.00275 0.00000 0.00275 2.29002 A18 1.90647 -0.00010 -0.00311 0.00000 -0.00311 1.90336 A19 1.81585 0.00023 0.00261 0.00000 0.00262 1.81846 A20 2.15803 0.00012 0.00192 0.00000 0.00192 2.15994 A21 1.99328 0.00001 -0.00085 0.00000 -0.00084 1.99243 A22 2.13155 -0.00013 -0.00102 0.00000 -0.00102 2.13054 A23 1.82199 -0.00032 -0.00156 0.00000 -0.00156 1.82043 A24 2.22967 -0.00021 -0.00117 0.00000 -0.00117 2.22850 A25 2.22162 0.00049 0.00310 0.00000 0.00310 2.22471 A26 1.88714 0.00019 0.00293 0.00000 0.00294 1.89008 A27 2.27033 -0.00026 -0.00224 0.00000 -0.00224 2.26809 A28 2.12569 0.00008 -0.00068 0.00000 -0.00067 2.12501 A29 2.11852 0.00024 0.00154 0.00000 0.00154 2.12006 A30 2.01402 -0.00006 0.00010 0.00000 0.00011 2.01412 A31 2.15025 -0.00018 -0.00157 0.00000 -0.00157 2.14868 A32 2.00403 0.00047 0.00131 0.00000 0.00131 2.00535 A33 2.03344 0.00047 -0.00038 0.00000 -0.00038 2.03306 A34 2.10462 -0.00103 -0.00282 0.00000 -0.00282 2.10179 A35 1.92608 -0.00021 -0.00036 0.00000 -0.00035 1.92573 A36 1.91831 -0.00057 -0.01207 0.00000 -0.01206 1.90625 A37 1.97992 0.00184 0.00026 0.00000 0.00024 1.98016 A38 1.92509 0.00087 0.00112 0.00000 0.00115 1.92624 A39 1.84211 -0.00001 0.00347 0.00000 0.00348 1.84559 A40 1.87031 -0.00191 0.00840 0.00000 0.00841 1.87872 A41 1.91363 -0.00142 -0.00235 0.00000 -0.00232 1.91131 A42 1.91222 -0.00362 0.00522 0.00000 0.00522 1.91745 A43 2.00956 0.01021 -0.00581 0.00000 -0.00579 2.00377 A44 1.87265 0.00096 -0.00016 0.00000 -0.00017 1.87249 A45 1.87159 -0.00363 -0.00675 0.00000 -0.00672 1.86486 A46 1.87908 -0.00299 0.00996 0.00000 0.00996 1.88904 A47 1.77192 -0.01408 -0.02435 0.00000 -0.02435 1.74757 A48 2.06971 0.00245 0.00540 0.00000 0.00542 2.07513 A49 2.02713 0.00087 0.00013 0.00000 0.00015 2.02728 A50 2.18346 -0.00340 -0.00674 0.00000 -0.00672 2.17674 A51 2.04928 -0.00003 0.00102 0.00000 0.00103 2.05031 A52 2.09022 -0.00018 0.00257 0.00000 0.00258 2.09281 A53 2.12176 0.00034 -0.00551 0.00000 -0.00550 2.11626 A54 1.92414 0.00051 -0.00157 0.00000 -0.00159 1.92256 A55 1.93521 -0.00200 -0.00441 0.00000 -0.00439 1.93082 A56 1.95779 -0.00028 -0.00076 0.00000 -0.00075 1.95703 A57 1.92542 0.00095 0.00555 0.00000 0.00556 1.93098 A58 1.83200 0.00022 0.00364 0.00000 0.00366 1.83566 A59 1.88646 0.00076 -0.00191 0.00000 -0.00193 1.88453 A60 1.91416 -0.00045 -0.00105 0.00000 -0.00104 1.91312 A61 1.88883 0.00274 0.00351 0.00000 0.00350 1.89233 A62 1.96655 -0.00500 -0.00711 0.00000 -0.00708 1.95947 A63 1.89062 -0.00045 0.00133 0.00000 0.00133 1.89195 A64 1.88078 0.00107 -0.00403 0.00000 -0.00403 1.87675 A65 1.92165 0.00218 0.00752 0.00000 0.00752 1.92917 A66 1.76791 -0.00067 -0.00403 0.00000 -0.00411 1.76380 A67 2.09830 0.00215 0.00315 0.00000 0.00330 2.10160 A68 2.01556 -0.00126 -0.00281 0.00000 -0.00276 2.01280 A69 2.16558 -0.00076 0.00158 0.00000 0.00173 2.16732 A70 2.08915 0.00157 0.00025 0.00000 0.00026 2.08940 A71 2.12342 -0.00366 -0.00564 0.00000 -0.00558 2.11783 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-0.00025 -0.00017 -0.01035 0.00000 -0.01036 -0.01061 D315 3.13234 -0.00132 0.00015 0.00000 0.00015 3.13249 D316 -0.00402 -0.00139 0.01599 0.00000 0.01599 0.01197 D317 3.13505 -0.00397 0.01613 0.00000 0.01612 -3.13201 D318 -3.13601 -0.00015 0.00478 0.00000 0.00478 -3.13123 D319 0.00305 -0.00274 0.00491 0.00000 0.00492 0.00797 D320 -0.68138 0.00079 -0.00814 0.00000 -0.00814 -0.68953 D321 1.40213 0.00080 -0.00849 0.00000 -0.00849 1.39364 D322 -2.76811 0.00084 -0.00824 0.00000 -0.00825 -2.77636 D323 2.44902 -0.00067 0.00491 0.00000 0.00491 2.45394 D324 -1.75065 -0.00065 0.00457 0.00000 0.00457 -1.74608 D325 0.36229 -0.00061 0.00481 0.00000 0.00481 0.36710 D326 -3.14149 0.00102 -0.00782 0.00000 -0.00781 3.13389 D327 0.00714 0.00255 -0.01724 0.00000 -0.01724 -0.01010 D328 0.00251 0.00344 -0.00795 0.00000 -0.00795 -0.00544 D329 -3.13205 0.00497 -0.01737 0.00000 -0.01738 3.13376 D330 -1.12808 -0.00312 0.00942 0.00000 0.00941 -1.11867 D331 1.00758 0.00187 0.01251 0.00000 0.01252 1.02009 D332 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0.00109 0.00673 0.00000 0.00673 3.13866 D351 -3.11963 0.00023 -0.00314 0.00000 -0.00314 -3.12278 D352 0.00549 0.00124 0.00398 0.00000 0.00398 0.00947 D353 3.13920 0.00182 -0.00469 0.00000 -0.00469 3.13451 D354 -0.03982 0.00114 0.00241 0.00000 0.00240 -0.03741 D355 -0.00983 0.00114 -0.00604 0.00000 -0.00604 -0.01587 D356 3.09434 0.00045 0.00106 0.00000 0.00106 3.09540 D357 0.01237 -0.00034 0.00797 0.00000 0.00797 0.02034 D358 -3.13434 -0.00074 0.00754 0.00000 0.00753 -3.12681 D359 -3.08881 0.00039 0.00028 0.00000 0.00028 -3.08853 D360 0.04767 -0.00001 -0.00015 0.00000 -0.00016 0.04751 D361 -0.90379 0.00045 -0.00731 0.00000 -0.00731 -0.91110 D362 1.18004 0.00049 -0.00708 0.00000 -0.00708 1.17296 D363 -2.99447 0.00049 -0.00765 0.00000 -0.00765 -3.00211 D364 2.19096 -0.00041 0.00159 0.00000 0.00159 2.19255 D365 -2.00839 -0.00036 0.00182 0.00000 0.00182 -2.00657 D366 0.10028 -0.00037 0.00126 0.00000 0.00125 0.10154 D367 3.11349 0.00043 -0.00066 0.00000 -0.00066 3.11282 D368 -0.01164 -0.00055 -0.00777 0.00000 -0.00778 -0.01941 D369 -0.02333 0.00081 -0.00024 0.00000 -0.00024 -0.02357 D370 3.13473 -0.00017 -0.00736 0.00000 -0.00736 3.12737 D371 -1.11700 0.00392 0.00359 0.00000 0.00359 -1.11341 D372 1.04251 0.00188 -0.00007 0.00000 -0.00007 1.04245 D373 3.13709 0.00269 0.00294 0.00000 0.00296 3.14004 D374 2.01864 0.00345 0.00308 0.00000 0.00307 2.02171 D375 -2.10504 0.00142 -0.00058 0.00000 -0.00058 -2.10562 D376 -0.01046 0.00222 0.00243 0.00000 0.00244 -0.00802 D377 1.15840 -0.00155 -0.00600 0.00000 -0.00600 1.15240 D378 -3.02921 -0.00169 -0.00841 0.00000 -0.00841 -3.03762 D379 -0.94676 -0.00157 -0.00501 0.00000 -0.00502 -0.95178 D380 -1.05979 0.00117 -0.00386 0.00000 -0.00386 -1.06365 D381 1.03578 0.00103 -0.00627 0.00000 -0.00627 1.02952 D382 3.11824 0.00115 -0.00287 0.00000 -0.00287 3.11536 D383 3.10960 0.00054 -0.00498 0.00000 -0.00498 3.10463 D384 -1.07801 0.00040 -0.00739 0.00000 -0.00738 -1.08539 D385 1.00445 0.00052 -0.00399 0.00000 -0.00399 1.00045 D386 0.01399 0.00006 -0.00031 0.00000 -0.00031 0.01369 D387 3.12771 0.00000 0.00103 0.00000 0.00103 3.12874 D388 -3.11052 0.00020 0.00085 0.00000 0.00086 -3.10966 D389 0.00320 0.00014 0.00219 0.00000 0.00219 0.00539 D390 0.00518 0.00021 0.00414 0.00000 0.00413 0.00931 D391 -3.12577 0.00016 0.00398 0.00000 0.00397 -3.12180 D392 3.12934 0.00008 0.00290 0.00000 0.00290 3.13224 D393 -0.00160 0.00003 0.00274 0.00000 0.00274 0.00114 D394 3.11045 -0.00033 -0.00520 0.00000 -0.00520 3.10526 D395 -0.03264 -0.00016 -0.00110 0.00000 -0.00110 -0.03374 D396 -0.00368 -0.00027 -0.00652 0.00000 -0.00652 -0.01020 D397 3.13641 -0.00010 -0.00242 0.00000 -0.00242 3.13399 D398 0.00250 0.00027 0.00766 0.00000 0.00766 0.01016 D399 -3.13219 0.00021 0.00612 0.00000 0.00612 -3.12607 D400 -3.13751 0.00009 0.00335 0.00000 0.00335 -3.13416 D401 0.01099 0.00003 0.00181 0.00000 0.00181 0.01279 D402 -1.06771 -0.00014 -0.00025 0.00000 -0.00025 -1.06796 D403 1.02772 -0.00013 -0.00023 0.00000 -0.00023 1.02749 D404 3.12674 -0.00016 -0.00052 0.00000 -0.00052 3.12621 D405 2.07205 0.00007 0.00477 0.00000 0.00477 2.07681 D406 -2.11572 0.00008 0.00479 0.00000 0.00479 -2.11092 D407 -0.01670 0.00006 0.00450 0.00000 0.00450 -0.01220 D408 -3.13151 -0.00026 -0.00697 0.00000 -0.00697 -3.13848 D409 -0.00065 -0.00020 -0.00680 0.00000 -0.00681 -0.00746 D410 0.00347 -0.00017 -0.00551 0.00000 -0.00551 -0.00204 D411 3.13433 -0.00011 -0.00534 0.00000 -0.00535 3.12898 D412 -1.77087 -0.00084 -0.00928 0.00000 -0.00928 -1.78015 D413 0.37538 -0.00014 -0.00792 0.00000 -0.00792 0.36746 D414 2.40999 0.00024 -0.00863 0.00000 -0.00863 2.40137 D415 1.37890 -0.00094 -0.01109 0.00000 -0.01109 1.36780 D416 -2.75804 -0.00024 -0.00974 0.00000 -0.00974 -2.76778 D417 -0.72343 0.00015 -0.01044 0.00000 -0.01044 -0.73387 D418 -1.92578 0.00072 -0.00478 0.00000 -0.00478 -1.93056 D419 0.20250 0.00098 -0.00241 0.00000 -0.00241 0.20008 D420 2.24102 0.00134 -0.00078 0.00000 -0.00078 2.24024 D421 2.22462 -0.00026 -0.00618 0.00000 -0.00618 2.21844 D422 -1.93029 -0.00000 -0.00381 0.00000 -0.00381 -1.93410 D423 0.10824 0.00036 -0.00218 0.00000 -0.00218 0.10606 D424 0.20691 -0.00018 -0.00505 0.00000 -0.00504 0.20187 D425 2.33519 0.00008 -0.00268 0.00000 -0.00268 2.33251 D426 -1.90947 0.00044 -0.00104 0.00000 -0.00104 -1.91052 D427 0.14051 0.00599 0.02571 0.00000 0.02569 0.16620 D428 -2.85726 -0.00622 -0.06071 0.00000 -0.06069 -2.91795 D429 -2.02329 0.00669 0.02560 0.00000 0.02558 -1.99770 D430 1.26213 -0.00551 -0.06082 0.00000 -0.06080 1.20133 D431 2.28530 0.00607 0.02394 0.00000 0.02392 2.30923 D432 -0.71247 -0.00613 -0.06248 0.00000 -0.06246 -0.77493 D433 -1.41941 0.00002 -0.01395 0.00000 -0.01395 -1.43336 D434 0.68264 -0.00015 -0.01276 0.00000 -0.01276 0.66988 D435 2.79682 -0.00002 -0.01331 0.00000 -0.01331 2.78350 D436 1.67203 0.00038 -0.00813 0.00000 -0.00812 1.66391 D437 -2.50910 0.00022 -0.00694 0.00000 -0.00694 -2.51604 D438 -0.39492 0.00035 -0.00749 0.00000 -0.00749 -0.40241 D439 -1.82261 -0.00016 -0.00126 0.00000 -0.00126 -1.82387 D440 0.29069 -0.00018 -0.00152 0.00000 -0.00152 0.28917 D441 2.42047 -0.00012 -0.00124 0.00000 -0.00124 2.41923 D442 1.26246 0.00009 0.00755 0.00000 0.00755 1.27001 D443 -2.90742 0.00007 0.00729 0.00000 0.00729 -2.90013 D444 -0.77764 0.00012 0.00757 0.00000 0.00757 -0.77007 D445 -2.20611 0.00038 -0.00454 0.00000 -0.00454 -2.21065 D446 -0.10247 0.00042 -0.00408 0.00000 -0.00408 -0.10655 D447 2.02408 0.00044 -0.00306 0.00000 -0.00306 2.02102 D448 0.94381 -0.00019 -0.01441 0.00000 -0.01441 0.92940 D449 3.04745 -0.00015 -0.01395 0.00000 -0.01395 3.03350 D450 -1.10918 -0.00013 -0.01293 0.00000 -0.01293 -1.12212 Item Value Threshold Converged? Maximum Force 0.014077 0.002500 NO RMS Force 0.001630 0.001667 YES Maximum Displacement 0.344420 0.010000 NO RMS Displacement 0.036921 0.006667 NO Predicted change in Energy=-6.479310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 01:29:38 2025, MaxMem= 4026531840 cpu: 5.0 elap: 0.4 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.592316 6.288067 18.124564 2 1 0 22.081415 5.387717 18.175934 3 6 0 21.459013 6.940655 19.432396 4 1 0 20.395044 7.146776 19.592476 5 6 0 21.990739 6.000291 20.556829 6 1 0 23.088664 6.017987 20.528035 7 1 0 21.688110 6.429791 21.515215 8 6 0 21.521226 4.588063 20.393186 9 7 0 22.109089 3.778177 19.430040 10 6 0 21.405759 2.652561 19.477745 11 1 0 21.611237 1.790150 18.861430 12 7 0 20.400789 2.659123 20.406315 13 6 0 20.480927 3.902253 20.984170 14 1 0 19.802885 4.210340 21.764290 15 6 0 22.163089 8.302332 19.526070 16 8 0 22.098054 8.988444 20.540857 17 7 0 13.081504 3.065967 26.350926 18 1 0 13.564064 2.909288 27.228599 19 6 0 13.907711 2.901456 25.156555 20 1 0 14.219366 3.877679 24.772237 21 6 0 15.140685 2.043894 25.506369 22 1 0 14.813153 1.081128 25.913147 23 1 0 15.716787 1.834941 24.600988 24 16 0 16.269040 2.788171 26.745397 25 6 0 13.171890 2.208801 23.991928 26 8 0 13.496181 2.483809 22.834752 27 7 0 12.093557 3.512945 20.038753 28 1 0 12.766702 4.244465 20.225997 29 6 0 12.280296 2.722612 18.834153 30 1 0 11.459846 2.905723 18.131576 31 6 0 13.635177 3.042823 18.180658 32 1 0 14.446100 2.739093 18.848974 33 1 0 13.716940 2.467012 17.254930 34 16 0 13.839393 4.843029 17.842397 35 6 0 12.236121 1.207293 19.120585 36 8 0 11.732050 0.430482 18.302462 37 7 0 12.837555 0.817298 20.268824 38 1 0 13.085225 1.514168 20.972156 39 6 0 12.841650 -0.584120 20.687578 40 1 0 12.956904 -1.185803 19.782081 41 6 0 13.988888 -0.905332 21.663623 42 1 0 13.837316 -0.347738 22.592377 43 1 0 13.891516 -1.969493 21.913621 44 6 0 15.362840 -0.654228 21.121820 45 7 0 15.979447 -1.542644 20.258372 46 6 0 17.164056 -1.003182 20.036010 47 1 0 17.924560 -1.451671 19.413707 48 7 0 17.389848 0.180379 20.718157 49 6 0 16.223832 0.397700 21.395778 50 1 0 16.070341 1.266096 22.015943 51 6 0 11.453313 -0.856660 21.306186 52 8 0 11.210606 -0.750300 22.512535 53 26 0 18.991366 1.298251 20.671449 54 6 0 20.743509 -0.983804 18.808852 55 6 0 20.297453 0.059694 23.514615 56 6 0 17.231099 3.650119 22.490492 57 6 0 17.651764 2.578787 17.792694 58 7 0 20.256352 -0.134178 21.069029 59 6 0 20.904161 -0.981584 20.187042 60 6 0 21.763292 -1.919297 20.899823 61 6 0 21.629417 -1.621308 22.232110 62 6 0 20.693099 -0.518548 22.323566 63 6 0 22.325802 -2.266787 23.391470 64 6 0 22.653033 -2.956343 20.283708 65 6 0 24.112253 -2.452117 20.048151 66 6 0 25.179893 -3.174833 20.916266 67 8 0 26.366231 -3.057731 20.509341 68 8 0 24.825367 -3.795773 21.952736 69 7 0 18.796668 1.773158 22.631327 70 6 0 19.411941 1.128045 23.662366 71 6 0 19.033163 1.698853 24.936718 72 6 0 18.169169 2.732651 24.653599 73 6 0 18.025534 2.760061 23.203685 74 6 0 19.528205 1.207635 26.266370 75 6 0 17.481728 3.671552 25.601407 76 6 0 18.430124 4.484381 26.495230 77 7 0 17.691164 2.844903 20.224394 78 6 0 17.075628 3.687152 21.103417 79 6 0 16.222629 4.626547 20.408665 80 6 0 16.354030 4.342226 19.067137 81 6 0 17.269553 3.209753 18.982247 82 6 0 15.363057 5.648402 21.095713 83 6 0 15.715730 5.007581 17.882008 84 6 0 16.041467 6.502817 17.739113 85 7 0 19.152120 0.854515 18.680870 86 6 0 18.509961 1.500815 17.652486 87 6 0 18.885353 0.914856 16.374089 88 6 0 19.776438 -0.089236 16.645000 89 6 0 19.918716 -0.106365 18.099913 90 6 0 18.365079 1.368732 15.042623 91 6 0 20.486606 -0.999289 15.683242 92 6 0 19.900793 -2.433003 15.561356 93 6 0 20.808698 -3.559000 16.153955 94 8 0 21.818584 -3.216490 16.827969 95 8 0 20.465714 -4.722664 15.836607 96 1 0 17.274744 1.255243 14.972071 97 1 0 18.591269 2.426974 14.850491 98 1 0 18.806057 0.784165 14.229995 99 1 0 14.734899 5.172640 21.861563 100 1 0 15.964142 6.417117 21.600717 101 1 0 14.700352 6.154260 20.389916 102 1 0 19.584512 0.113315 26.288277 103 1 0 20.536559 1.583813 26.490423 104 1 0 18.863330 1.514058 27.077800 105 1 0 22.720169 -1.511119 24.084730 106 1 0 21.642802 -2.906804 23.969974 107 1 0 23.167825 -2.878751 23.044319 108 1 0 18.923222 -2.502851 16.054786 109 1 0 19.720632 -2.683451 14.508745 110 1 0 15.696347 7.077385 18.603793 111 1 0 17.125015 6.639533 17.650118 112 1 0 15.566301 6.916869 16.841701 113 1 0 19.029161 3.840021 27.144495 114 1 0 19.119082 5.053507 25.861900 115 1 0 17.872248 5.187972 27.123918 116 1 0 24.385924 -2.550907 18.993165 117 1 0 24.197878 -1.383326 20.286952 118 1 0 20.487281 -0.518406 14.696925 119 1 0 21.533146 -1.115344 15.986642 120 1 0 22.719722 -3.810110 20.964032 121 1 0 22.240194 -3.310646 19.333295 122 1 0 17.234803 2.968479 16.870689 123 1 0 16.671431 4.389006 23.053404 124 1 0 20.727248 -0.357975 24.418224 125 1 0 21.278369 -1.737360 18.228315 126 1 0 16.054973 4.513158 16.969742 127 1 0 16.872623 4.381662 25.036682 128 6 0 20.546144 6.331266 17.230515 129 8 0 19.653194 7.173694 17.287646 130 6 0 20.616102 5.286212 16.125211 131 1 0 21.279712 5.630128 15.321811 132 1 0 20.991670 4.326770 16.493927 133 1 0 19.615886 5.151957 15.708633 134 7 0 22.879363 8.666622 18.426237 135 1 0 22.842336 8.094700 17.595671 136 1 0 23.302142 9.582393 18.405599 137 6 0 12.058262 3.985322 26.368971 138 8 0 11.645857 4.531220 25.355582 139 6 0 11.426886 4.230232 27.734339 140 1 0 10.454569 3.726057 27.772635 141 1 0 12.035713 3.872598 28.571000 142 1 0 11.246925 5.302334 27.848630 143 7 0 12.283770 1.254211 24.334094 144 1 0 11.897106 0.607522 23.639065 145 1 0 12.082629 1.094853 25.310103 146 6 0 10.922192 3.468710 20.741275 147 8 0 10.024888 2.678182 20.457167 148 6 0 10.807667 4.455218 21.890096 149 1 0 10.546264 3.917540 22.804490 150 1 0 11.727446 5.013085 22.080409 151 1 0 9.996694 5.159266 21.671130 152 7 0 10.502741 -1.190232 20.391595 153 1 0 10.699780 -0.926522 19.425274 154 1 0 9.543609 -1.098346 20.705509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243934 0.0158781 0.0152280 Leave Link 202 at Tue Apr 1 01:29:38 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18640.7613793362 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 01:29:38 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74465 LenP2D= 215033. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.27D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1300 1286 1288 1294 1300 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 01:29:42 2025, MaxMem= 4026531840 cpu: 62.4 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 01:29:42 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.002411 0.007902 -0.001972 Rot= 1.000000 -0.000098 0.000007 0.000025 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.003332 -0.011527 0.002746 Rot= 1.000000 0.000134 -0.000008 -0.000047 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.02D-01 Max alpha theta= 2.599 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 01:29:45 2025, MaxMem= 4026531840 cpu: 57.4 elap: 3.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.79668918508 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.79668918508 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-06 BMatP= 4.38D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.983 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=8.15D-04 OVMax= 4.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.19D-06 CP: 1.00D+00 E= -4819.79667758761 Delta-E= 0.000011597469 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4819.79668918508 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 4.38D-06 IDIUse=3 WtCom= 4.51D-01 WtEn= 5.49D-01 Coeff-Com: 0.715D+00 0.285D+00 Coeff-En: 0.815D+00 0.185D+00 Coeff: 0.770D+00 0.230D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=3.18D-03 DE= 1.16D-05 OVMax= 1.73D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.92D-06 CP: 1.00D+00 -1.05D+00 E= -4819.79655911435 Delta-E= 0.000118473265 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -4819.79668918508 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 4.38D-06 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 EnCoef did 9 forward-backward iterations Coeff-Com: 0.506D+00 0.397D+00 0.972D-01 Coeff-En: 0.644D+00 0.296D+00 0.600D-01 Coeff: 0.601D+00 0.327D+00 0.716D-01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.58D-06 MaxDP=2.74D-03 DE= 1.18D-04 OVMax= 8.44D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.22D-06 CP: 1.00D+00 -1.90D-01 3.27D-01 E= -4819.79667367660 Delta-E= -0.000114562252 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -4819.79668918508 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 4.38D-06 IDIUse=3 WtCom= 4.53D-01 WtEn= 5.47D-01 EnCoef did 7 forward-backward iterations Coeff-Com: 0.337D+00 0.392D+00 0.927D-01 0.178D+00 Coeff-En: 0.356D+00 0.393D+00 0.771D-01 0.174D+00 Coeff: 0.347D+00 0.393D+00 0.842D-01 0.176D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.42D-06 MaxDP=1.66D-03 DE=-1.15D-04 OVMax= 1.03D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 3.53D-01 3.70D-01 -6.60D-01 E= -4819.79666864786 Delta-E= 0.000005028738 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -4819.79668918508 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 4.38D-06 IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01 EnCoef did 4 forward-backward iterations Coeff-Com: 0.104D+00 0.290D+00 0.131D-02 0.335D+00 0.270D+00 Coeff-En: 0.000D+00 0.329D+00 0.000D+00 0.378D+00 0.293D+00 Coeff: 0.444D-01 0.312D+00 0.558D-03 0.360D+00 0.283D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=1.37D-03 DE= 5.03D-06 OVMax= 8.20D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 6.62D-01 4.60D-02 3.72D-01 3.45D-02 E= -4819.79668743526 Delta-E= -0.000018787403 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin= -4819.79668918508 IErMin= 6 ErrMin= 7.19D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 4.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-02 0.194D+00-0.356D-02 0.299D+00 0.290D+00 0.216D+00 Coeff: 0.485D-02 0.194D+00-0.356D-02 0.299D+00 0.290D+00 0.216D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=4.14D-04 DE=-1.88D-05 OVMax= 2.59D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 3.73D-01 2.36D-01 1.72D-01 3.10D-01 CP: 1.68D-01 E= -4819.79669345350 Delta-E= -0.000006018232 Rises=F Damp=F DIIS: error= 7.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.79669345350 IErMin= 7 ErrMin= 7.88D-06 ErrMax= 7.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-08 BMatP= 4.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-02 0.117D+00-0.647D-02 0.193D+00 0.188D+00 0.163D+00 Coeff-Com: 0.353D+00 Coeff: -0.880D-02 0.117D+00-0.647D-02 0.193D+00 0.188D+00 0.163D+00 Coeff: 0.353D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=3.98D-05 DE=-6.02D-06 OVMax= 2.49D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 3.98D-01 2.16D-01 1.99D-01 3.21D-01 CP: 2.35D-01 2.96D-01 E= -4819.79669355412 Delta-E= -0.000000100619 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79669355412 IErMin= 8 ErrMin= 3.19D-06 ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 9.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-02 0.572D-01-0.256D-02 0.933D-01 0.934D-01 0.866D-01 Coeff-Com: 0.247D+00 0.431D+00 Coeff: -0.627D-02 0.572D-01-0.256D-02 0.933D-01 0.934D-01 0.866D-01 Coeff: 0.247D+00 0.431D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.23D-05 DE=-1.01D-07 OVMax= 8.52D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.29D-08 CP: 1.00D+00 3.89D-01 2.21D-01 2.01D-01 3.14D-01 CP: 2.29D-01 4.52D-01 5.14D-01 E= -4819.79669355778 Delta-E= -0.000000003667 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.79669355778 IErMin= 9 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 6.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.205D-01-0.992D-03 0.292D-01 0.332D-01 0.335D-01 Coeff-Com: 0.121D+00 0.348D+00 0.419D+00 Coeff: -0.296D-02 0.205D-01-0.992D-03 0.292D-01 0.332D-01 0.335D-01 Coeff: 0.121D+00 0.348D+00 0.419D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.51D-08 MaxDP=7.22D-06 DE=-3.67D-09 OVMax= 4.33D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 3.94D-01 2.19D-01 1.97D-01 3.16D-01 CP: 2.33D-01 4.24D-01 7.45D-01 5.59D-01 E= -4819.79669356082 Delta-E= -0.000000003041 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79669356082 IErMin=10 ErrMin= 4.81D-07 ErrMax= 4.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.657D-02-0.379D-03 0.630D-02 0.104D-01 0.115D-01 Coeff-Com: 0.499D-01 0.173D+00 0.290D+00 0.454D+00 Coeff: -0.115D-02 0.657D-02-0.379D-03 0.630D-02 0.104D-01 0.115D-01 Coeff: 0.499D-01 0.173D+00 0.290D+00 0.454D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=3.40D-06 DE=-3.04D-09 OVMax= 1.16D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 3.96D-01 2.19D-01 1.96D-01 3.19D-01 CP: 2.31D-01 4.35D-01 7.80D-01 7.16D-01 7.64D-01 E= -4819.79669356118 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79669356118 IErMin=11 ErrMin= 4.73D-07 ErrMax= 4.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 2.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.160D-03 0.668D-04-0.312D-02-0.157D-03 0.114D-02 Coeff-Com: 0.915D-02 0.445D-01 0.131D+00 0.376D+00 0.441D+00 Coeff: -0.139D-03 0.160D-03 0.668D-04-0.312D-02-0.157D-03 0.114D-02 Coeff: 0.915D-02 0.445D-01 0.131D+00 0.376D+00 0.441D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.79D-06 DE=-3.60D-10 OVMax= 5.15D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.32D-09 CP: 1.00D+00 3.95D-01 2.19D-01 1.96D-01 3.19D-01 CP: 2.32D-01 4.36D-01 8.15D-01 7.44D-01 1.04D+00 CP: 8.71D-01 E= -4819.79669356059 Delta-E= 0.000000000593 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4819.79669356118 IErMin=12 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 8.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03-0.133D-02 0.130D-03-0.417D-02-0.265D-02-0.148D-02 Coeff-Com: -0.528D-02-0.145D-01 0.296D-01 0.163D+00 0.295D+00 0.542D+00 Coeff: 0.178D-03-0.133D-02 0.130D-03-0.417D-02-0.265D-02-0.148D-02 Coeff: -0.528D-02-0.145D-01 0.296D-01 0.163D+00 0.295D+00 0.542D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.03D-09 MaxDP=1.61D-06 DE= 5.93D-10 OVMax= 6.19D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.35D-09 CP: 1.00D+00 3.96D-01 2.19D-01 1.95D-01 3.20D-01 CP: 2.32D-01 4.37D-01 8.43D-01 7.89D-01 1.16D+00 CP: 1.15D+00 1.02D+00 E= -4819.79669356202 Delta-E= -0.000000001433 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79669356202 IErMin=13 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-12 BMatP= 2.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-03-0.950D-03 0.138D-03-0.249D-02-0.196D-02-0.999D-03 Coeff-Com: -0.583D-02-0.249D-01-0.706D-02 0.281D-01 0.846D-01 0.406D+00 Coeff-Com: 0.525D+00 Coeff: 0.164D-03-0.950D-03 0.138D-03-0.249D-02-0.196D-02-0.999D-03 Coeff: -0.583D-02-0.249D-01-0.706D-02 0.281D-01 0.846D-01 0.406D+00 Coeff: 0.525D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=1.26D-06 DE=-1.43D-09 OVMax= 5.45D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.03D-09 CP: 1.00D+00 3.96D-01 2.19D-01 1.95D-01 3.21D-01 CP: 2.32D-01 4.38D-01 8.65D-01 8.28D-01 1.29D+00 CP: 1.32D+00 1.42D+00 9.03D-01 E= -4819.79669356049 Delta-E= 0.000000001532 Rises=F Damp=F DIIS: error= 9.03D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4819.79669356202 IErMin=14 ErrMin= 9.03D-08 ErrMax= 9.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 6.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-04 0.573D-04 0.155D-03 0.395D-03-0.953D-04 0.447D-03 Coeff-Com: -0.139D-02-0.168D-01-0.240D-01-0.854D-01-0.158D+00 0.165D-02 Coeff-Com: 0.548D+00 0.735D+00 Coeff: 0.357D-04 0.573D-04 0.155D-03 0.395D-03-0.953D-04 0.447D-03 Coeff: -0.139D-02-0.168D-01-0.240D-01-0.854D-01-0.158D+00 0.165D-02 Coeff: 0.548D+00 0.735D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.11D-09 MaxDP=1.85D-06 DE= 1.53D-09 OVMax= 6.38D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.47D-09 CP: 1.00D+00 3.96D-01 2.19D-01 1.95D-01 3.21D-01 CP: 2.32D-01 4.38D-01 8.92D-01 8.69D-01 1.43D+00 CP: 1.56D+00 1.80D+00 1.53D+00 1.13D+00 E= -4819.79669356088 Delta-E= -0.000000000389 Rises=F Damp=F DIIS: error= 5.78D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4819.79669356202 IErMin=15 ErrMin= 5.78D-08 ErrMax= 5.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 4.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-04 0.492D-03 0.141D-03 0.132D-02 0.796D-03 0.969D-03 Coeff-Com: 0.179D-02-0.367D-02-0.135D-01-0.745D-01-0.171D+00-0.149D+00 Coeff-Com: 0.278D+00 0.571D+00 0.558D+00 Coeff: -0.453D-04 0.492D-03 0.141D-03 0.132D-02 0.796D-03 0.969D-03 Coeff: 0.179D-02-0.367D-02-0.135D-01-0.745D-01-0.171D+00-0.149D+00 Coeff: 0.278D+00 0.571D+00 0.558D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.00D-09 MaxDP=1.08D-06 DE=-3.89D-10 OVMax= 3.50D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 8.42D-10 CP: 1.00D+00 3.96D-01 2.19D-01 1.96D-01 3.21D-01 CP: 2.32D-01 4.39D-01 9.07D-01 8.91D-01 1.52D+00 CP: 1.68D+00 2.04D+00 1.81D+00 1.51D+00 1.08D+00 E= -4819.79669356074 Delta-E= 0.000000000142 Rises=F Damp=F DIIS: error= 8.18D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -4819.79669356202 IErMin=15 ErrMin= 5.78D-08 ErrMax= 8.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-12 BMatP= 3.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-04 0.298D-03 0.136D-03 0.799D-03 0.617D-03 0.499D-03 Coeff-Com: 0.167D-02 0.178D-02-0.359D-02-0.299D-01-0.858D-01-0.113D+00 Coeff-Com: 0.373D-01 0.177D+00 0.399D+00 0.614D+00 Coeff: -0.413D-04 0.298D-03 0.136D-03 0.799D-03 0.617D-03 0.499D-03 Coeff: 0.167D-02 0.178D-02-0.359D-02-0.299D-01-0.858D-01-0.113D+00 Coeff: 0.373D-01 0.177D+00 0.399D+00 0.614D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.35D-09 MaxDP=6.36D-07 DE= 1.42D-10 OVMax= 1.47D-06 SCF Done: E(RB3LYP) = -4819.79669356 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0168 KE= 4.740324612497D+03 PE=-4.864973540285D+04 EE= 2.044885271745D+04 Leave Link 502 at Tue Apr 1 01:35:45 2025, MaxMem= 4026531840 cpu: 6461.1 elap: 359.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 01:35:45 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74465 LenP2D= 215033. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 01:35:46 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 01:35:46 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 01:37:04 2025, MaxMem= 4026531840 cpu: 1410.0 elap: 78.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.64023379D+01 2.67050528D+00-7.31073126D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000274605 -0.000898405 0.000303135 2 1 -0.000426030 -0.000022265 0.000285449 3 6 -0.000054044 0.000421655 -0.001334594 4 1 0.000176798 -0.000692144 0.000675160 5 6 0.000411082 -0.000300085 0.000060729 6 1 -0.000024092 -0.000025801 0.000085171 7 1 -0.000371834 0.000180052 0.000072206 8 6 0.000328111 -0.000350132 -0.000973079 9 7 0.000024531 -0.000156367 -0.000382476 10 6 -0.000206756 0.000988836 -0.000649359 11 1 0.000103301 0.000028620 0.000028194 12 7 0.000464117 -0.000260912 0.000648947 13 6 -0.000448287 0.000196691 0.000811406 14 1 0.000109890 0.000006430 0.000085620 15 6 -0.000093764 0.000318108 0.000088388 16 8 -0.000520352 0.000094171 -0.000201420 17 7 0.000304302 -0.000028500 0.000395915 18 1 -0.000055361 0.000036974 -0.000016975 19 6 -0.000113299 -0.000080802 0.000188060 20 1 -0.000044049 0.000000089 -0.000175181 21 6 -0.000998364 -0.000769456 0.000485450 22 1 -0.000147617 -0.000115061 -0.000267528 23 1 0.000065320 0.000156974 0.000174724 24 16 0.000261283 0.000176136 -0.000693631 25 6 0.000340560 -0.000762147 -0.000099368 26 8 -0.000006157 -0.000599468 -0.001774414 27 7 -0.000533994 0.000392630 -0.000558516 28 1 0.000083646 -0.000346198 0.000300961 29 6 -0.000057719 0.000131794 0.000202959 30 1 -0.000017004 -0.000095313 0.000080964 31 6 -0.000014230 0.000291713 -0.000155699 32 1 0.000054546 -0.000089828 -0.000034616 33 1 -0.000028615 0.000104221 -0.000059441 34 16 0.000177778 0.000011496 -0.000337237 35 6 -0.000770461 0.000369975 0.000419864 36 8 0.000940797 -0.000061395 0.000279461 37 7 0.000431569 0.000469260 0.001087597 38 1 0.000004087 0.000183468 0.000069849 39 6 -0.000155838 -0.000262446 -0.000031028 40 1 0.000333258 -0.000022926 0.000099302 41 6 -0.000095812 -0.000660950 0.000025179 42 1 0.000019896 0.000444572 -0.000419414 43 1 0.000027263 -0.000012287 0.000469711 44 6 0.000392770 0.000302911 -0.000162169 45 7 0.000087530 -0.000089519 -0.000606394 46 6 -0.000806617 -0.000011202 0.000032101 47 1 0.000102165 -0.000001184 -0.000047205 48 7 0.000175063 0.000217380 -0.000221176 49 6 -0.000126580 -0.000131781 0.000659604 50 1 -0.000118819 0.000048234 0.000085500 51 6 -0.000235180 0.000138503 -0.000119895 52 8 0.000142160 -0.000494109 0.000028452 53 26 0.000578066 -0.001065085 0.000018255 54 6 -0.000137945 -0.000543262 -0.000121327 55 6 -0.000107737 0.000178972 0.000182131 56 6 -0.000210781 0.000528262 -0.000466113 57 6 0.000031423 -0.000151748 -0.000097683 58 7 -0.000482027 0.000654069 -0.000019755 59 6 -0.000230983 -0.001176400 -0.000617143 60 6 -0.000233986 -0.000443496 0.000800062 61 6 0.000625477 0.000841594 -0.000069703 62 6 0.000416007 -0.000097147 -0.000041560 63 6 0.000028565 0.000307611 0.000182219 64 6 0.000307703 0.000462080 0.000025035 65 6 0.000705774 0.000534224 0.001038422 66 6 -0.000677126 -0.001328673 -0.000807687 67 8 -0.000117294 0.000599402 0.000399792 68 8 0.000239017 0.000406372 0.000046987 69 7 -0.000512223 0.000268970 -0.000302101 70 6 -0.000138725 0.000039352 0.000232078 71 6 0.000392013 0.000327341 0.000039951 72 6 0.000002253 -0.000468041 0.000658340 73 6 0.000702110 -0.000525586 -0.000006424 74 6 0.000016063 0.000039945 0.000020250 75 6 0.000181436 0.000689614 0.000004675 76 6 0.000157729 -0.000072783 -0.000167213 77 7 -0.000015938 0.000299334 -0.000552004 78 6 -0.000513104 -0.000486004 0.000177080 79 6 0.000281070 0.000473720 -0.000215211 80 6 -0.000369459 -0.000065362 -0.000044571 81 6 0.000334015 0.000227527 0.000541827 82 6 -0.000177277 -0.000050331 0.000141108 83 6 0.000040249 -0.000139255 -0.000097084 84 6 -0.000022082 0.000234035 0.000291703 85 7 0.000025005 -0.000075837 0.000414529 86 6 -0.000038906 -0.000025170 -0.000051964 87 6 0.000105299 0.000016136 0.000093780 88 6 -0.000410928 -0.000021122 -0.000552013 89 6 -0.000070980 0.000311722 -0.000057272 90 6 0.000070702 0.000017394 -0.000116517 91 6 -0.000120827 0.000334447 0.000093442 92 6 -0.001570905 -0.000007702 0.001987519 93 6 0.005137592 0.001168668 -0.008370655 94 8 -0.001882999 -0.000101606 0.003931629 95 8 -0.001565591 -0.000542464 0.002959771 96 1 -0.000003438 -0.000026480 -0.000006850 97 1 -0.000046656 0.000004878 0.000029785 98 1 0.000021655 0.000012086 0.000014338 99 1 0.000119875 -0.000087048 -0.000025468 100 1 -0.000017942 0.000080996 -0.000043617 101 1 0.000019388 -0.000024637 0.000069728 102 1 0.000040051 -0.000005463 -0.000065095 103 1 -0.000027581 0.000021308 0.000085444 104 1 -0.000067083 0.000054219 0.000018225 105 1 -0.000232694 -0.000134370 0.000108300 106 1 -0.000009563 -0.000206110 -0.000199385 107 1 -0.000001715 -0.000147618 -0.000014407 108 1 -0.000396851 0.000358457 -0.000057932 109 1 0.000029642 -0.000194452 0.000336139 110 1 0.000029279 -0.000046231 -0.000086897 111 1 -0.000030140 -0.000153506 -0.000234185 112 1 0.000017190 0.000013903 -0.000017993 113 1 0.000071346 -0.000084592 0.000094738 114 1 0.000011310 0.000036538 0.000008938 115 1 -0.000041630 -0.000044594 -0.000059979 116 1 0.000068606 -0.000609051 -0.000008543 117 1 -0.000380694 0.000162788 -0.000663235 118 1 0.000151627 -0.000125175 -0.000005923 119 1 -0.000055643 -0.000210114 0.000100913 120 1 -0.000188049 -0.000387502 -0.000449515 121 1 0.000076099 0.000347259 -0.000129806 122 1 0.000017877 0.000046406 0.000018682 123 1 -0.000013385 -0.000181665 -0.000203687 124 1 -0.000017696 0.000050967 0.000009516 125 1 0.000224925 0.000272382 -0.000030034 126 1 0.000198297 0.000053244 -0.000032808 127 1 0.000020855 -0.000083025 0.000112974 128 6 0.000284465 0.001304197 0.000332340 129 8 0.000254110 -0.000640842 0.000174435 130 6 -0.000231438 0.000123371 -0.000170519 131 1 0.000193323 -0.000113438 0.000095767 132 1 0.000030463 -0.000101077 0.000049536 133 1 -0.000011886 0.000115163 -0.000095332 134 7 0.000481141 -0.000277713 0.000232078 135 1 -0.000192109 0.000106583 -0.000153264 136 1 0.000122759 -0.000094363 0.000010644 137 6 -0.000157165 0.000043373 -0.000008038 138 8 -0.000381937 0.000013082 -0.000374121 139 6 -0.000041310 -0.000009310 -0.000104160 140 1 -0.000001420 0.000049856 -0.000019872 141 1 0.000002236 -0.000042055 0.000000563 142 1 0.000008278 0.000023111 0.000044601 143 7 0.000480617 0.000304602 0.000857404 144 1 -0.000623889 0.000086535 -0.000847325 145 1 -0.000057141 0.000112534 0.000138380 146 6 0.000114338 -0.000566368 0.000306039 147 8 0.000170408 0.000562670 -0.000257045 148 6 -0.000116688 0.000011121 0.000278072 149 1 0.000081450 -0.000054661 0.000176397 150 1 0.000177874 0.000301609 -0.000130195 151 1 -0.000014773 -0.000070117 0.000102825 152 7 0.000286277 -0.000126628 0.000029085 153 1 -0.000220717 0.000233069 0.000253275 154 1 0.000189381 -0.000002029 -0.000009756 ------------------------------------------------------------------- Cartesian Forces: Max 0.008370655 RMS 0.000638414 Leave Link 716 at Tue Apr 1 01:37:05 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007375883 RMS 0.000827524 Search for a local minimum. Step number 14 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82752D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 13 11 14 ITU= 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00230 0.00231 0.00237 0.00243 Eigenvalues --- 0.00251 0.00251 0.00261 0.00266 0.00274 Eigenvalues --- 0.00292 0.00364 0.00426 0.00432 0.00445 Eigenvalues --- 0.00476 0.00495 0.00525 0.00533 0.00623 Eigenvalues --- 0.00736 0.00773 0.00776 0.00779 0.00787 Eigenvalues --- 0.00792 0.00850 0.00896 0.00917 0.00948 Eigenvalues --- 0.00964 0.01040 0.01054 0.01079 0.01089 Eigenvalues --- 0.01117 0.01147 0.01190 0.01288 0.01311 Eigenvalues --- 0.01312 0.01346 0.01353 0.01381 0.01394 Eigenvalues --- 0.01410 0.01422 0.01467 0.01496 0.01524 Eigenvalues --- 0.01535 0.01558 0.01568 0.01590 0.01615 Eigenvalues --- 0.01669 0.01703 0.01764 0.01804 0.01855 Eigenvalues --- 0.01894 0.01906 0.01911 0.01920 0.01944 Eigenvalues --- 0.01968 0.01986 0.01999 0.02008 0.02020 Eigenvalues --- 0.02027 0.02045 0.02062 0.02089 0.02099 Eigenvalues --- 0.02108 0.02150 0.02172 0.02176 0.02187 Eigenvalues --- 0.02197 0.02214 0.02219 0.02230 0.02240 Eigenvalues --- 0.02252 0.02260 0.02318 0.02371 0.02391 Eigenvalues --- 0.02414 0.02555 0.02559 0.02744 0.02836 Eigenvalues --- 0.03072 0.03204 0.03446 0.03578 0.03705 Eigenvalues --- 0.03743 0.03930 0.03994 0.04118 0.04164 Eigenvalues --- 0.04243 0.04259 0.04345 0.04406 0.04621 Eigenvalues --- 0.04686 0.04906 0.05002 0.05087 0.05118 Eigenvalues --- 0.05146 0.05206 0.05255 0.05336 0.05361 Eigenvalues --- 0.05369 0.05416 0.05449 0.05489 0.05530 Eigenvalues --- 0.05591 0.05638 0.05651 0.05680 0.05768 Eigenvalues --- 0.05890 0.06083 0.06189 0.06255 0.06388 Eigenvalues --- 0.06850 0.06865 0.06905 0.07039 0.07085 Eigenvalues --- 0.07089 0.07098 0.07121 0.07157 0.07185 Eigenvalues --- 0.07206 0.07248 0.07265 0.07390 0.07414 Eigenvalues --- 0.07457 0.07529 0.07833 0.08514 0.08864 Eigenvalues --- 0.09186 0.09305 0.09411 0.09451 0.09630 Eigenvalues --- 0.09689 0.09706 0.09795 0.10612 0.10878 Eigenvalues --- 0.11273 0.11679 0.11997 0.12398 0.12604 Eigenvalues --- 0.12826 0.12883 0.12945 0.13124 0.13284 Eigenvalues --- 0.13353 0.13891 0.14108 0.14497 0.14977 Eigenvalues --- 0.15583 0.15687 0.15716 0.15879 0.15940 Eigenvalues --- 0.15985 0.15988 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16020 0.16046 0.16053 0.16147 0.16350 Eigenvalues --- 0.16616 0.17155 0.17211 0.17243 0.17410 Eigenvalues --- 0.17932 0.18436 0.18934 0.19123 0.19195 Eigenvalues --- 0.19359 0.19400 0.19481 0.19974 0.20215 Eigenvalues --- 0.20804 0.21146 0.21254 0.21413 0.21596 Eigenvalues --- 0.21831 0.21982 0.22044 0.22079 0.22480 Eigenvalues --- 0.22591 0.22633 0.22774 0.22982 0.23217 Eigenvalues --- 0.23317 0.23360 0.23672 0.23705 0.23755 Eigenvalues --- 0.23783 0.23824 0.23905 0.23909 0.24262 Eigenvalues --- 0.24292 0.24386 0.24574 0.24679 0.24744 Eigenvalues --- 0.24880 0.24916 0.24949 0.24968 0.24971 Eigenvalues --- 0.24974 0.24979 0.24983 0.24985 0.24987 Eigenvalues --- 0.24990 0.24991 0.24993 0.24995 0.24996 Eigenvalues --- 0.24997 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25089 0.25214 Eigenvalues --- 0.26278 0.26586 0.26798 0.27028 0.27552 Eigenvalues --- 0.27741 0.27793 0.28051 0.28281 0.28375 Eigenvalues --- 0.28520 0.28614 0.28704 0.28856 0.29369 Eigenvalues --- 0.29741 0.30330 0.30558 0.30590 0.31071 Eigenvalues --- 0.31389 0.31530 0.32308 0.32385 0.32426 Eigenvalues --- 0.32485 0.32541 0.32790 0.33068 0.33477 Eigenvalues --- 0.33512 0.33529 0.33818 0.33876 0.33896 Eigenvalues --- 0.33907 0.33935 0.33949 0.33959 0.33973 Eigenvalues --- 0.33981 0.33996 0.34060 0.34069 0.34091 Eigenvalues --- 0.34136 0.34147 0.34181 0.34193 0.34194 Eigenvalues --- 0.34198 0.34207 0.34215 0.34230 0.34257 Eigenvalues --- 0.34260 0.34273 0.34280 0.34292 0.34323 Eigenvalues --- 0.34326 0.34374 0.34376 0.34404 0.34405 Eigenvalues --- 0.34413 0.34424 0.34428 0.34442 0.34473 Eigenvalues --- 0.34482 0.34488 0.34494 0.34504 0.34511 Eigenvalues --- 0.34522 0.34529 0.34538 0.34593 0.34614 Eigenvalues --- 0.34621 0.34756 0.34838 0.35201 0.35517 Eigenvalues --- 0.35637 0.35712 0.35723 0.36051 0.36071 Eigenvalues --- 0.36124 0.36208 0.36260 0.36416 0.36569 Eigenvalues --- 0.36756 0.37197 0.37487 0.37620 0.38670 Eigenvalues --- 0.38884 0.39491 0.39640 0.40241 0.40937 Eigenvalues --- 0.41718 0.42024 0.42597 0.42901 0.43251 Eigenvalues --- 0.44423 0.44659 0.44789 0.44997 0.45261 Eigenvalues --- 0.45300 0.45451 0.45616 0.45684 0.45973 Eigenvalues --- 0.46025 0.46075 0.46188 0.46559 0.46693 Eigenvalues --- 0.47440 0.47575 0.48154 0.48543 0.48722 Eigenvalues --- 0.48859 0.48973 0.49191 0.49710 0.50385 Eigenvalues --- 0.50687 0.50733 0.51179 0.51417 0.52215 Eigenvalues --- 0.52597 0.52919 0.53246 0.53720 0.56162 Eigenvalues --- 0.60425 0.61839 0.76518 0.79064 0.80652 Eigenvalues --- 0.82472 0.83171 0.90293 0.91107 0.92002 Eigenvalues --- 0.92933 0.93234 0.93576 0.94063 1.21224 Eigenvalues --- 3.56211 RFO step: Lambda=-2.39836647D-03 EMin= 1.86596811D-03 Quartic linear search produced a step of -0.00036. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.04152745 RMS(Int)= 0.00023549 Iteration 2 RMS(Cart)= 0.00056641 RMS(Int)= 0.00001958 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001958 ITry= 1 IFail=0 DXMaxC= 2.94D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93869 -0.00017 -0.00000 0.00093 0.00093 1.93962 R2 2.77350 -0.00078 0.00000 -0.00232 -0.00232 2.77119 R3 2.60184 -0.00062 0.00000 -0.00165 -0.00165 2.60019 R4 2.07021 -0.00020 0.00000 -0.00070 -0.00070 2.06951 R5 2.94662 -0.00033 -0.00000 0.00011 0.00011 2.94673 R6 2.90223 0.00004 0.00000 0.00011 0.00011 2.90234 R7 2.07576 -0.00003 0.00000 -0.00012 -0.00012 2.07564 R8 2.06539 0.00024 -0.00000 0.00069 0.00069 2.06609 R9 2.82930 -0.00050 0.00000 -0.00071 -0.00071 2.82858 R10 2.62471 -0.00008 -0.00000 -0.00007 -0.00007 2.62465 R11 2.60605 0.00011 0.00000 -0.00078 -0.00078 2.60527 R12 2.50982 -0.00044 -0.00000 0.00013 0.00013 2.50996 R13 2.04040 -0.00002 0.00000 -0.00006 -0.00006 2.04033 R14 2.58572 0.00048 0.00000 -0.00075 -0.00075 2.58497 R15 2.59500 -0.00017 -0.00000 0.00048 0.00048 2.59548 R16 3.73609 0.00005 -0.00000 0.00241 0.00241 3.73850 R17 2.03814 -0.00001 -0.00000 0.00015 0.00015 2.03829 R18 2.31811 -0.00009 -0.00000 0.00017 0.00017 2.31829 R19 2.57405 0.00007 -0.00000 -0.00006 -0.00006 2.57399 R20 1.91574 -0.00005 0.00000 -0.00003 -0.00003 1.91571 R21 2.76198 0.00012 -0.00000 0.00035 0.00035 2.76233 R22 2.59971 0.00047 -0.00000 -0.00033 -0.00034 2.59937 R23 2.06823 0.00005 -0.00000 0.00011 0.00011 2.06834 R24 2.91411 0.00021 -0.00000 -0.00093 -0.00093 2.91318 R25 2.91383 0.00162 0.00000 -0.00401 -0.00401 2.90982 R26 2.06980 0.00005 -0.00000 0.00012 0.00012 2.06992 R27 2.06601 -0.00014 0.00000 -0.00054 -0.00054 2.06547 R28 3.46512 0.00247 -0.00000 -0.00169 -0.00169 3.46343 R29 3.56537 0.00014 -0.00000 0.00280 0.00280 3.56817 R30 2.32970 0.00153 -0.00000 0.00049 0.00049 2.33018 R31 2.54733 -0.00019 0.00000 -0.00271 -0.00271 2.54462 R32 1.91162 -0.00014 0.00000 -0.00036 -0.00036 1.91126 R33 2.74535 0.00031 -0.00000 0.00036 0.00036 2.74571 R34 2.58250 -0.00011 0.00000 0.00000 0.00000 2.58250 R35 2.07033 -0.00006 0.00000 -0.00008 -0.00008 2.07026 R36 2.90631 0.00062 -0.00000 0.00297 0.00297 2.90928 R37 2.91544 0.00009 -0.00000 0.00473 0.00473 2.92017 R38 2.06706 0.00004 0.00000 0.00015 0.00015 2.06721 R39 2.06596 -0.00001 0.00000 -0.00010 -0.00010 2.06586 R40 3.48288 -0.00041 -0.00000 0.00205 0.00205 3.48493 R41 3.56016 -0.00018 -0.00000 0.00195 0.00195 3.56211 R42 2.33505 -0.00053 -0.00000 -0.00003 -0.00003 2.33503 R43 2.55796 0.00021 0.00000 0.00028 0.00028 2.55824 R44 1.92867 0.00017 -0.00000 0.00039 0.00039 1.92907 R45 2.76401 0.00058 -0.00000 0.00364 0.00364 2.76765 R46 2.06597 -0.00003 -0.00000 0.00015 0.00015 2.06612 R47 2.91042 -0.00135 0.00000 0.00072 0.00072 2.91114 R48 2.91804 -0.00003 0.00000 0.00205 0.00205 2.92009 R49 2.06704 -0.00013 0.00000 -0.00155 -0.00155 2.06550 R50 2.07390 0.00012 -0.00000 0.00072 0.00072 2.07462 R51 2.83103 -0.00037 0.00000 0.00071 0.00071 2.83174 R52 2.61509 0.00053 0.00000 -0.00067 -0.00067 2.61442 R53 2.62047 -0.00130 0.00000 0.00136 0.00136 2.62182 R54 2.49541 0.00016 0.00000 -0.00160 -0.00159 2.49382 R55 2.04123 0.00010 -0.00000 0.00043 0.00043 2.04165 R56 2.61652 0.00019 0.00000 -0.00062 -0.00062 2.61590 R57 2.58139 -0.00044 -0.00000 0.00181 0.00181 2.58320 R58 3.69183 -0.00070 -0.00000 0.00122 0.00122 3.69305 R59 2.03729 0.00010 0.00000 -0.00050 -0.00050 2.03679 R60 2.33402 -0.00004 -0.00000 0.00024 0.00024 2.33426 R61 2.57123 -0.00039 0.00000 -0.00035 -0.00035 2.57088 R62 3.68865 -0.00056 0.00000 -0.00489 -0.00489 3.68376 R63 3.82853 -0.00101 -0.00000 0.00295 0.00294 3.83147 R64 3.91064 0.00078 -0.00000 0.00452 0.00451 3.91516 R65 3.86593 -0.00066 0.00000 -0.00199 -0.00200 3.86394 R66 2.62204 -0.00005 -0.00000 0.00023 0.00024 2.62228 R67 2.64074 0.00047 0.00000 -0.00058 -0.00058 2.64016 R68 2.06227 -0.00006 -0.00000 -0.00030 -0.00030 2.06197 R69 2.61131 0.00129 0.00000 -0.00117 -0.00116 2.61015 R70 2.63706 0.00029 -0.00000 0.00032 0.00032 2.63738 R71 2.04901 -0.00002 0.00000 -0.00000 -0.00000 2.04900 R72 2.62663 -0.00048 -0.00000 0.00215 0.00215 2.62878 R73 2.63853 -0.00226 -0.00000 0.00210 0.00210 2.64063 R74 2.04933 -0.00022 0.00000 -0.00062 -0.00062 2.04871 R75 2.64510 0.00027 0.00000 -0.00118 -0.00117 2.64393 R76 2.61724 0.00022 -0.00000 -0.00058 -0.00058 2.61667 R77 2.04912 -0.00001 -0.00000 0.00019 0.00019 2.04931 R78 2.61552 0.00015 0.00000 0.00100 0.00100 2.61652 R79 2.61326 0.00085 -0.00000 0.00145 0.00144 2.61470 R80 2.75503 0.00010 0.00000 0.00017 0.00017 2.75520 R81 2.59224 0.00035 -0.00000 0.00094 0.00095 2.59319 R82 2.83251 0.00011 -0.00000 0.00195 0.00195 2.83446 R83 2.73921 0.00003 0.00000 -0.00079 -0.00078 2.73843 R84 2.83189 0.00004 -0.00000 -0.00036 -0.00036 2.83153 R85 2.07627 -0.00011 0.00000 -0.00014 -0.00014 2.07612 R86 2.07937 0.00002 -0.00000 0.00036 0.00036 2.07972 R87 2.07355 0.00009 -0.00000 0.00086 0.00086 2.07441 R88 2.95127 -0.00023 -0.00000 0.00059 0.00059 2.95187 R89 2.06682 0.00001 -0.00000 0.00013 0.00013 2.06694 R90 2.06945 -0.00003 0.00000 -0.00046 -0.00046 2.06899 R91 2.93717 -0.00043 -0.00000 0.00046 0.00045 2.93763 R92 2.06806 0.00008 -0.00000 0.00042 0.00042 2.06848 R93 2.07584 -0.00002 -0.00000 -0.00014 -0.00014 2.07570 R94 2.38038 -0.00018 0.00000 0.00018 0.00018 2.38056 R95 2.37950 -0.00023 0.00000 -0.00030 -0.00030 2.37920 R96 2.57570 0.00018 0.00000 -0.00060 -0.00060 2.57510 R97 2.60222 -0.00215 -0.00000 0.00213 0.00212 2.60433 R98 2.73408 0.00180 -0.00000 -0.00156 -0.00156 2.73252 R99 2.60164 0.00030 0.00000 -0.00041 -0.00040 2.60123 R100 2.83732 0.00000 0.00000 0.00023 0.00023 2.83755 R101 2.75384 -0.00294 -0.00000 0.00401 0.00401 2.75785 R102 2.83613 -0.00158 -0.00000 0.00097 0.00097 2.83710 R103 2.07111 0.00001 -0.00000 0.00004 0.00004 2.07115 R104 2.07740 -0.00000 0.00000 0.00007 0.00007 2.07747 R105 2.06523 0.00007 -0.00000 0.00041 0.00041 2.06564 R106 2.90248 -0.00004 0.00000 -0.00044 -0.00044 2.90204 R107 2.06506 -0.00012 0.00000 -0.00057 -0.00057 2.06449 R108 2.06628 0.00014 -0.00000 0.00031 0.00031 2.06659 R109 2.06981 0.00002 -0.00000 0.00004 0.00004 2.06985 R110 2.07140 -0.00004 0.00000 0.00003 0.00003 2.07143 R111 2.57790 -0.00109 0.00000 -0.00019 -0.00019 2.57771 R112 2.57294 0.00004 -0.00000 -0.00064 -0.00064 2.57230 R113 2.73374 -0.00071 -0.00000 0.00123 0.00122 2.73496 R114 2.60330 -0.00078 -0.00000 0.00145 0.00145 2.60475 R115 2.83779 0.00004 0.00000 0.00031 0.00031 2.83810 R116 2.75659 0.00090 0.00000 -0.00282 -0.00281 2.75378 R117 2.83752 -0.00041 0.00000 -0.00033 -0.00033 2.83719 R118 2.07651 -0.00005 0.00000 -0.00024 -0.00024 2.07627 R119 2.07634 0.00003 -0.00000 0.00018 0.00018 2.07652 R120 2.06423 -0.00007 0.00000 -0.00009 -0.00009 2.06415 R121 2.90444 0.00005 0.00000 -0.00014 -0.00014 2.90430 R122 2.06298 0.00007 -0.00000 0.00024 0.00024 2.06322 R123 2.06742 -0.00010 0.00000 -0.00028 -0.00028 2.06714 R124 2.07068 -0.00003 -0.00000 0.00000 0.00000 2.07068 R125 2.07231 0.00001 0.00000 0.00012 0.00012 2.07243 R126 2.59632 0.00052 0.00000 -0.00056 -0.00056 2.59577 R127 2.56924 -0.00079 -0.00000 -0.00021 -0.00021 2.56903 R128 2.75055 0.00052 -0.00000 -0.00005 -0.00005 2.75051 R129 2.58805 -0.00011 0.00000 -0.00041 -0.00041 2.58764 R130 2.83427 0.00006 -0.00000 0.00031 0.00031 2.83458 R131 2.76269 -0.00092 0.00000 -0.00094 -0.00094 2.76175 R132 2.83932 -0.00117 0.00000 -0.00120 -0.00120 2.83812 R133 2.07585 0.00001 0.00000 0.00008 0.00008 2.07593 R134 2.07694 -0.00001 0.00000 0.00006 0.00006 2.07700 R135 2.06711 -0.00001 0.00000 0.00010 0.00010 2.06721 R136 2.93582 -0.00060 -0.00000 -0.00051 -0.00051 2.93531 R137 2.07360 -0.00005 0.00000 0.00018 0.00018 2.07378 R138 2.07075 -0.00000 -0.00000 0.00004 0.00004 2.07079 R139 2.95386 0.00004 -0.00000 0.00101 0.00101 2.95487 R140 2.07354 0.00030 0.00000 -0.00011 -0.00011 2.07343 R141 2.07283 -0.00028 0.00000 0.00006 0.00006 2.07289 R142 2.38396 0.00057 0.00000 0.00063 0.00063 2.38459 R143 2.36968 0.00018 0.00000 0.00035 0.00035 2.37003 R144 2.32237 -0.00062 0.00000 -0.00040 -0.00040 2.32197 R145 2.87756 0.00007 -0.00000 0.00048 0.00048 2.87804 R146 2.07363 0.00001 0.00000 0.00017 0.00017 2.07380 R147 2.06796 0.00012 -0.00000 0.00032 0.00032 2.06828 R148 2.06317 0.00003 -0.00000 0.00012 0.00012 2.06329 R149 1.90695 0.00007 -0.00000 0.00020 0.00020 1.90715 R150 1.90647 -0.00003 0.00000 -0.00012 -0.00012 1.90635 R151 2.31060 0.00044 -0.00000 0.00004 0.00004 2.31064 R152 2.88011 -0.00005 -0.00000 -0.00002 -0.00002 2.88009 R153 2.07101 -0.00002 0.00000 0.00001 0.00001 2.07101 R154 2.06886 0.00002 -0.00000 0.00001 0.00001 2.06887 R155 2.06565 0.00003 -0.00000 0.00008 0.00008 2.06572 R156 1.93711 0.00076 -0.00000 -0.00023 -0.00023 1.93688 R157 1.90708 0.00013 -0.00000 0.00031 0.00031 1.90738 R158 2.32275 -0.00043 0.00000 -0.00015 -0.00015 2.32261 R159 2.86971 0.00043 -0.00000 0.00034 0.00034 2.87006 R160 2.06452 0.00016 -0.00000 0.00013 0.00013 2.06465 R161 2.06442 0.00028 -0.00000 0.00025 0.00025 2.06467 R162 2.07122 -0.00005 0.00000 -0.00006 -0.00006 2.07115 R163 1.92914 -0.00022 -0.00000 -0.00013 -0.00013 1.92900 R164 1.91499 -0.00018 0.00000 -0.00040 -0.00040 1.91460 A1 1.97024 0.00004 -0.00000 0.00062 0.00061 1.97085 A2 2.00678 0.00043 -0.00000 0.00591 0.00590 2.01268 A3 2.08940 -0.00047 0.00000 -0.00253 -0.00253 2.08687 A4 1.87767 0.00006 0.00000 0.00193 0.00192 1.87959 A5 1.92140 -0.00028 -0.00000 -0.00059 -0.00059 1.92081 A6 1.98990 0.00029 -0.00000 0.00083 0.00083 1.99073 A7 1.91695 -0.00010 0.00000 -0.00348 -0.00348 1.91347 A8 1.84368 0.00009 -0.00000 0.00178 0.00178 1.84546 A9 1.91175 -0.00005 0.00000 -0.00055 -0.00055 1.91120 A10 1.88833 0.00014 -0.00000 0.00162 0.00162 1.88995 A11 1.87645 0.00009 0.00000 -0.00264 -0.00264 1.87381 A12 1.96394 -0.00058 -0.00000 -0.00079 -0.00079 1.96314 A13 1.86859 0.00000 0.00000 0.00148 0.00148 1.87007 A14 1.90263 0.00014 0.00000 0.00261 0.00261 1.90524 A15 1.96025 0.00022 0.00000 -0.00209 -0.00209 1.95815 A16 2.08641 0.00013 0.00000 0.00158 0.00158 2.08799 A17 2.29002 -0.00074 0.00000 -0.00364 -0.00364 2.28638 A18 1.90336 0.00060 -0.00000 0.00184 0.00184 1.90520 A19 1.81846 -0.00042 0.00000 -0.00159 -0.00159 1.81687 A20 2.15994 -0.00020 0.00000 -0.00106 -0.00106 2.15889 A21 1.99243 0.00024 -0.00000 0.00077 0.00077 1.99320 A22 2.13054 -0.00004 -0.00000 0.00030 0.00030 2.13084 A23 1.82043 0.00004 -0.00000 0.00035 0.00034 1.82077 A24 2.22850 0.00006 -0.00000 0.00105 0.00105 2.22955 A25 2.22471 -0.00012 0.00000 -0.00212 -0.00213 2.22259 A26 1.89008 -0.00047 0.00000 -0.00136 -0.00136 1.88872 A27 2.26809 0.00017 -0.00000 0.00065 0.00065 2.26875 A28 2.12501 0.00029 -0.00000 0.00071 0.00071 2.12572 A29 2.12006 -0.00015 0.00000 -0.00004 -0.00004 2.12002 A30 2.01412 -0.00005 0.00000 -0.00040 -0.00040 2.01372 A31 2.14868 0.00019 -0.00000 0.00027 0.00027 2.14894 A32 2.00535 0.00022 0.00000 0.00034 0.00034 2.00569 A33 2.03306 0.00037 -0.00000 0.00100 0.00100 2.03407 A34 2.10179 -0.00057 -0.00000 -0.00084 -0.00084 2.10095 A35 1.92573 -0.00029 -0.00000 0.00025 0.00025 1.92598 A36 1.90625 0.00144 -0.00000 0.00231 0.00231 1.90856 A37 1.98016 -0.00027 0.00000 0.00059 0.00059 1.98074 A38 1.92624 -0.00020 0.00000 0.00019 0.00019 1.92643 A39 1.84559 0.00032 0.00000 -0.00218 -0.00218 1.84341 A40 1.87872 -0.00107 0.00000 -0.00133 -0.00133 1.87739 A41 1.91131 -0.00051 -0.00000 0.00270 0.00271 1.91402 A42 1.91745 -0.00238 0.00000 0.00076 0.00075 1.91820 A43 2.00377 0.00584 -0.00000 -0.00803 -0.00803 1.99574 A44 1.87249 0.00053 -0.00000 -0.00153 -0.00153 1.87095 A45 1.86486 -0.00176 -0.00000 0.00621 0.00622 1.87108 A46 1.88904 -0.00197 0.00000 0.00031 0.00030 1.88933 A47 1.74757 -0.00123 -0.00001 0.00126 0.00125 1.74882 A48 2.07513 0.00152 0.00000 0.00022 0.00022 2.07535 A49 2.02728 -0.00067 0.00000 -0.00221 -0.00222 2.02507 A50 2.17674 -0.00082 -0.00000 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2.16732 -0.00103 0.00000 -0.00584 -0.00585 2.16147 A70 2.08940 0.00046 0.00000 0.00288 0.00284 2.09224 A71 2.11783 -0.00110 -0.00000 -0.00216 -0.00214 2.11569 A72 2.04456 0.00065 0.00000 0.00241 0.00237 2.04693 A73 1.86553 0.00015 -0.00000 0.00187 0.00186 1.86739 A74 1.96422 -0.00082 0.00000 -0.00293 -0.00297 1.96125 A75 1.85593 0.00085 -0.00000 0.00299 0.00301 1.85894 A76 1.90878 0.00028 0.00000 -0.00223 -0.00223 1.90655 A77 1.90652 -0.00006 -0.00000 -0.00101 -0.00102 1.90551 A78 1.95955 -0.00035 0.00000 0.00147 0.00149 1.96104 A79 1.90558 -0.00083 0.00000 -0.00358 -0.00358 1.90200 A80 1.85512 0.00069 -0.00000 0.00603 0.00605 1.86117 A81 2.00315 0.00028 -0.00000 -0.00357 -0.00364 1.99951 A82 1.86354 0.00006 0.00000 -0.00001 -0.00000 1.86354 A83 1.92700 0.00007 0.00000 -0.00243 -0.00245 1.92456 A84 1.90317 -0.00026 -0.00000 0.00416 0.00419 1.90735 A85 2.12550 0.00116 0.00000 -0.00432 -0.00430 2.12120 A86 2.24610 -0.00156 0.00000 0.00286 0.00284 2.24894 A87 1.91094 0.00038 -0.00000 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-1.74608 -0.00034 0.00000 -0.00171 -0.00171 -1.74779 D325 0.36710 -0.00037 0.00000 -0.00147 -0.00147 0.36563 D326 3.13389 0.00060 -0.00000 0.00557 0.00555 3.13943 D327 -0.01010 0.00172 -0.00000 0.01203 0.01202 0.00192 D328 -0.00544 0.00164 -0.00000 0.00679 0.00678 0.00135 D329 3.13376 0.00277 -0.00000 0.01326 0.01326 -3.13617 D330 -1.11867 -0.00230 0.00000 0.00203 0.00204 -1.11664 D331 1.02009 0.00049 0.00000 -0.00038 -0.00037 1.01972 D332 3.13088 0.00120 0.00000 0.00027 0.00027 3.13115 D333 2.02012 -0.00361 0.00000 0.00053 0.00053 2.02065 D334 -2.12430 -0.00081 0.00000 -0.00188 -0.00188 -2.12618 D335 -0.01351 -0.00010 0.00000 -0.00123 -0.00123 -0.01474 D336 1.11305 -0.00019 -0.00000 -0.00029 -0.00028 1.11276 D337 -3.09159 -0.00015 -0.00000 0.00030 0.00030 -3.09128 D338 -1.00415 -0.00017 -0.00000 -0.00023 -0.00022 -1.00437 D339 -1.07818 -0.00002 0.00000 -0.00022 -0.00022 -1.07840 D340 1.00038 0.00002 0.00000 0.00037 0.00037 1.00074 D341 3.08781 0.00000 0.00000 -0.00016 -0.00016 3.08765 D342 3.07431 0.00015 0.00000 -0.00142 -0.00142 3.07289 D343 -1.13032 0.00019 -0.00000 -0.00083 -0.00083 -1.13115 D344 0.95712 0.00017 0.00000 -0.00136 -0.00136 0.95575 D345 0.00737 -0.00110 -0.00000 0.00156 0.00156 0.00893 D346 -3.12534 -0.00072 -0.00000 -0.00182 -0.00181 -3.12714 D347 3.13641 -0.00124 -0.00000 0.00015 0.00014 3.13655 D348 0.00370 -0.00086 0.00000 -0.00323 -0.00322 0.00047 D349 0.00642 0.00010 -0.00000 0.00226 0.00226 0.00868 D350 3.13866 0.00038 0.00000 -0.00099 -0.00100 3.13766 D351 -3.12278 0.00025 -0.00000 0.00363 0.00364 -3.11914 D352 0.00947 0.00053 0.00000 0.00039 0.00038 0.00985 D353 3.13451 0.00124 -0.00000 0.00161 0.00162 3.13612 D354 -0.03741 0.00065 0.00000 -0.00442 -0.00442 -0.04183 D355 -0.01587 0.00087 -0.00000 0.00494 0.00494 -0.01093 D356 3.09540 0.00028 0.00000 -0.00109 -0.00109 3.09431 D357 0.02034 -0.00051 0.00000 -0.00438 -0.00439 0.01595 D358 -3.12681 -0.00079 0.00000 -0.00275 -0.00276 -3.12958 D359 -3.08853 0.00014 0.00000 0.00217 0.00217 -3.08635 D360 0.04751 -0.00014 -0.00000 0.00380 0.00380 0.05131 D361 -0.91110 0.00043 -0.00000 0.00767 0.00767 -0.90343 D362 1.17296 0.00041 -0.00000 0.00755 0.00755 1.18051 D363 -3.00211 0.00044 -0.00000 0.00813 0.00813 -2.99398 D364 2.19255 -0.00032 0.00000 0.00009 0.00009 2.19264 D365 -2.00657 -0.00034 0.00000 -0.00003 -0.00003 -2.00661 D366 0.10154 -0.00031 0.00000 0.00055 0.00055 0.10208 D367 3.11282 0.00028 -0.00000 -0.00056 -0.00055 3.11227 D368 -0.01941 0.00000 -0.00000 0.00267 0.00268 -0.01674 D369 -0.02357 0.00055 -0.00000 -0.00212 -0.00210 -0.02567 D370 3.12737 0.00028 -0.00000 0.00110 0.00113 3.12850 D371 -1.11341 0.00223 0.00000 0.00507 0.00506 -1.10835 D372 1.04245 0.00137 -0.00000 0.00661 0.00662 1.04907 D373 3.14004 0.00162 0.00000 0.00406 0.00407 -3.13907 D374 2.02171 0.00189 0.00000 0.00698 0.00696 2.02868 D375 -2.10562 0.00104 -0.00000 0.00853 0.00852 -2.09709 D376 -0.00802 0.00128 0.00000 0.00598 0.00598 -0.00204 D377 1.15240 -0.00100 -0.00000 0.00699 0.00698 1.15938 D378 -3.03762 -0.00091 -0.00000 0.00897 0.00895 -3.02867 D379 -0.95178 -0.00105 -0.00000 0.00563 0.00562 -0.94616 D380 -1.06365 0.00076 -0.00000 0.00449 0.00451 -1.05914 D381 1.02952 0.00085 -0.00000 0.00647 0.00648 1.03600 D382 3.11536 0.00071 -0.00000 0.00314 0.00315 3.11851 D383 3.10463 0.00034 -0.00000 0.00631 0.00631 3.11094 D384 -1.08539 0.00043 -0.00000 0.00829 0.00829 -1.07710 D385 1.00045 0.00029 -0.00000 0.00495 0.00495 1.00541 D386 0.01369 0.00006 -0.00000 0.00088 0.00088 0.01456 D387 3.12874 -0.00004 0.00000 -0.00057 -0.00057 3.12817 D388 -3.10966 0.00016 0.00000 0.00123 0.00123 -3.10843 D389 0.00539 0.00006 0.00000 -0.00022 -0.00022 0.00518 D390 0.00931 0.00007 0.00000 0.00034 0.00034 0.00965 D391 -3.12180 -0.00001 0.00000 -0.00035 -0.00035 -3.12215 D392 3.13224 -0.00001 0.00000 0.00002 0.00002 3.13227 D393 0.00114 -0.00009 0.00000 -0.00067 -0.00067 0.00047 D394 3.10526 -0.00010 -0.00000 -0.00037 -0.00037 3.10488 D395 -0.03374 -0.00009 -0.00000 -0.00014 -0.00014 -0.03388 D396 -0.01020 0.00000 -0.00000 0.00106 0.00106 -0.00914 D397 3.13399 0.00001 -0.00000 0.00129 0.00129 3.13528 D398 0.01016 -0.00005 0.00000 -0.00138 -0.00138 0.00879 D399 -3.12607 -0.00008 0.00000 -0.00085 -0.00084 -3.12691 D400 -3.13416 -0.00006 0.00000 -0.00162 -0.00162 -3.13578 D401 0.01279 -0.00009 0.00000 -0.00109 -0.00108 0.01171 D402 -1.06796 -0.00004 -0.00000 -0.00328 -0.00328 -1.07124 D403 1.02749 -0.00005 -0.00000 -0.00337 -0.00337 1.02412 D404 3.12621 -0.00003 -0.00000 -0.00301 -0.00301 3.12320 D405 2.07681 -0.00002 0.00000 -0.00300 -0.00300 2.07381 D406 -2.11092 -0.00004 0.00000 -0.00309 -0.00309 -2.11401 D407 -0.01220 -0.00002 0.00000 -0.00273 -0.00273 -0.01493 D408 -3.13848 -0.00001 -0.00000 0.00062 0.00062 -3.13786 D409 -0.00746 0.00009 -0.00000 0.00133 0.00133 -0.00613 D410 -0.00204 0.00005 -0.00000 0.00014 0.00014 -0.00190 D411 3.12898 0.00014 -0.00000 0.00085 0.00085 3.12983 D412 -1.78015 -0.00053 -0.00000 -0.00620 -0.00620 -1.78635 D413 0.36746 0.00000 -0.00000 -0.00020 -0.00020 0.36726 D414 2.40137 0.00038 -0.00000 0.00120 0.00120 2.40257 D415 1.36780 -0.00059 -0.00000 -0.00558 -0.00558 1.36222 D416 -2.76778 -0.00005 -0.00000 0.00042 0.00042 -2.76736 D417 -0.73387 0.00033 -0.00000 0.00182 0.00181 -0.73205 D418 -1.93056 0.00115 -0.00000 0.01482 0.01482 -1.91574 D419 0.20008 0.00079 -0.00000 0.00844 0.00844 0.20853 D420 2.24024 0.00099 -0.00000 0.00943 0.00943 2.24967 D421 2.21844 0.00034 -0.00000 0.00842 0.00842 2.22686 D422 -1.93410 -0.00001 -0.00000 0.00204 0.00204 -1.93206 D423 0.10606 0.00018 -0.00000 0.00303 0.00303 0.10909 D424 0.20187 0.00022 -0.00000 0.00773 0.00773 0.20960 D425 2.33251 -0.00013 -0.00000 0.00135 0.00136 2.33387 D426 -1.91052 0.00006 -0.00000 0.00234 0.00235 -1.90817 D427 0.16620 0.00291 0.00001 0.03871 0.03872 0.20492 D428 -2.91795 -0.00253 -0.00001 -0.00379 -0.00381 -2.92176 D429 -1.99770 0.00324 0.00001 0.04317 0.04317 -1.95453 D430 1.20133 -0.00220 -0.00001 0.00067 0.00065 1.20197 D431 2.30923 0.00295 0.00001 0.04226 0.04227 2.35150 D432 -0.77493 -0.00249 -0.00002 -0.00024 -0.00026 -0.77519 D433 -1.43336 0.00018 -0.00000 0.01505 0.01504 -1.41832 D434 0.66988 0.00006 -0.00000 0.01312 0.01311 0.68299 D435 2.78350 0.00013 -0.00000 0.01434 0.01433 2.79784 D436 1.66391 0.00019 -0.00000 0.01534 0.01534 1.67925 D437 -2.51604 0.00007 -0.00000 0.01341 0.01341 -2.50263 D438 -0.40241 0.00014 -0.00000 0.01463 0.01463 -0.38778 D439 -1.82387 0.00002 -0.00000 -0.00305 -0.00305 -1.82692 D440 0.28917 0.00001 -0.00000 -0.00290 -0.00290 0.28627 D441 2.41923 0.00002 -0.00000 -0.00307 -0.00307 2.41616 D442 1.27001 -0.00009 0.00000 -0.00489 -0.00489 1.26512 D443 -2.90013 -0.00009 0.00000 -0.00474 -0.00474 -2.90487 D444 -0.77007 -0.00009 0.00000 -0.00492 -0.00491 -0.77498 D445 -2.21065 0.00015 -0.00000 0.01101 0.01101 -2.19964 D446 -0.10655 0.00019 -0.00000 0.01224 0.01223 -0.09432 D447 2.02102 0.00011 -0.00000 0.01089 0.01089 2.03191 D448 0.92940 0.00015 -0.00000 0.01454 0.01453 0.94394 D449 3.03350 0.00020 -0.00000 0.01576 0.01576 3.04926 D450 -1.12212 0.00011 -0.00000 0.01442 0.01442 -1.10770 Item Value Threshold Converged? Maximum Force 0.007376 0.002500 NO RMS Force 0.000828 0.001667 YES Maximum Displacement 0.293816 0.010000 NO RMS Displacement 0.041592 0.006667 NO Predicted change in Energy=-9.826160D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 01:37:05 2025, MaxMem= 4026531840 cpu: 11.0 elap: 0.7 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.588211 6.291861 18.101242 2 1 0 22.060913 5.382644 18.159349 3 6 0 21.447629 6.946889 19.405713 4 1 0 20.382528 7.145330 19.565437 5 6 0 21.981341 6.011954 20.533807 6 1 0 23.079217 6.035970 20.510679 7 1 0 21.669553 6.442574 21.489169 8 6 0 21.517330 4.598026 20.372622 9 7 0 22.098174 3.790958 19.402924 10 6 0 21.397541 2.663908 19.457855 11 1 0 21.599293 1.802433 18.839063 12 7 0 20.401507 2.667919 20.395443 13 6 0 20.483604 3.911316 20.973052 14 1 0 19.812483 4.217884 21.759838 15 6 0 22.144347 8.312435 19.499022 16 8 0 22.037372 9.019165 20.496061 17 7 0 13.076668 2.983193 26.371052 18 1 0 13.570029 2.838958 27.244825 19 6 0 13.897617 2.842586 25.169794 20 1 0 14.181836 3.827259 24.785602 21 6 0 15.153755 2.013637 25.503652 22 1 0 14.856176 1.036019 25.898003 23 1 0 15.732712 1.832723 24.594405 24 16 0 16.260154 2.784864 26.744672 25 6 0 13.171170 2.138497 24.008953 26 8 0 13.470113 2.436580 22.850392 27 7 0 12.124109 3.559319 20.061141 28 1 0 12.813285 4.276799 20.243299 29 6 0 12.287116 2.761509 18.857795 30 1 0 11.457202 2.950752 18.168143 31 6 0 13.632729 3.065761 18.174504 32 1 0 14.455968 2.758216 18.825930 33 1 0 13.685859 2.480726 17.252545 34 16 0 13.855127 4.859217 17.807185 35 6 0 12.234485 1.243669 19.142931 36 8 0 11.733481 0.474352 18.315913 37 7 0 12.835986 0.835273 20.284894 38 1 0 13.094426 1.520056 20.996479 39 6 0 12.840249 -0.575549 20.678024 40 1 0 12.962632 -1.161794 19.763289 41 6 0 13.986191 -0.909364 21.651961 42 1 0 13.832805 -0.358462 22.583443 43 1 0 13.891340 -1.975701 21.895249 44 6 0 15.359026 -0.645059 21.112567 45 7 0 15.974249 -1.522915 20.237969 46 6 0 17.159313 -0.982484 20.025610 47 1 0 17.920473 -1.424617 19.399185 48 7 0 17.384659 0.196109 20.715793 49 6 0 16.217594 0.407441 21.395427 50 1 0 16.062290 1.269980 22.022812 51 6 0 11.449337 -0.866445 21.285082 52 8 0 11.198854 -0.793040 22.492426 53 26 0 18.991148 1.307989 20.669778 54 6 0 20.730613 -0.989974 18.818805 55 6 0 20.298223 0.086367 23.518372 56 6 0 17.233676 3.674887 22.477458 57 6 0 17.655777 2.580556 17.784350 58 7 0 20.251269 -0.123368 21.073913 59 6 0 20.894046 -0.980435 20.196762 60 6 0 21.754081 -1.913771 20.914363 61 6 0 21.623994 -1.604899 22.245062 62 6 0 20.690877 -0.499513 22.330784 63 6 0 22.309002 -2.252079 23.409995 64 6 0 22.637107 -2.958266 20.298663 65 6 0 24.101209 -2.467883 20.062103 66 6 0 25.167340 -3.179041 20.941968 67 8 0 26.353312 -3.062876 20.533413 68 8 0 24.811253 -3.792202 21.982332 69 7 0 18.797685 1.796090 22.628145 70 6 0 19.413377 1.156093 23.661697 71 6 0 19.034652 1.729997 24.933738 72 6 0 18.163715 2.757356 24.649490 73 6 0 18.026605 2.786703 23.196852 74 6 0 19.527110 1.240898 26.265264 75 6 0 17.467125 3.683430 25.604025 76 6 0 18.413026 4.493030 26.503007 77 7 0 17.695310 2.859115 20.214563 78 6 0 17.080232 3.706396 21.088904 79 6 0 16.233828 4.647251 20.386754 80 6 0 16.364990 4.353057 19.046546 81 6 0 17.277009 3.219064 18.970242 82 6 0 15.374938 5.673952 21.067759 83 6 0 15.733724 5.007704 17.851945 84 6 0 16.074629 6.497720 17.691764 85 7 0 19.147155 0.854642 18.682075 86 6 0 18.507997 1.497493 17.650059 87 6 0 18.880734 0.903134 16.374794 88 6 0 19.766421 -0.103768 16.651823 89 6 0 19.909370 -0.112627 18.106244 90 6 0 18.364079 1.352099 15.040072 91 6 0 20.473718 -1.025116 15.699742 92 6 0 19.884572 -2.458662 15.596858 93 6 0 20.784263 -3.574875 16.221063 94 8 0 21.762348 -3.220336 16.935181 95 8 0 20.441110 -4.744500 15.925847 96 1 0 17.273582 1.240775 14.967926 97 1 0 18.592829 2.408946 14.843165 98 1 0 18.805316 0.762362 14.231257 99 1 0 14.748049 5.201975 21.836800 100 1 0 15.975659 6.446417 21.567655 101 1 0 14.711271 6.175192 20.359645 102 1 0 19.589966 0.146891 26.285918 103 1 0 20.531997 1.622748 26.495400 104 1 0 18.856159 1.542344 27.073844 105 1 0 22.693987 -1.498894 24.111065 106 1 0 21.618732 -2.894459 23.977506 107 1 0 23.153856 -2.864839 23.069760 108 1 0 18.904116 -2.517773 16.085816 109 1 0 19.710096 -2.726520 14.547548 110 1 0 15.738702 7.086478 18.550311 111 1 0 17.159390 6.619693 17.596342 112 1 0 15.602271 6.906628 16.790439 113 1 0 19.016196 3.846400 27.146438 114 1 0 19.098116 5.070849 25.873322 115 1 0 17.852265 5.188675 27.137967 116 1 0 24.377139 -2.593045 19.010280 117 1 0 24.189103 -1.393699 20.274021 118 1 0 20.480769 -0.555994 14.707695 119 1 0 21.518221 -1.142842 16.009526 120 1 0 22.693352 -3.816939 20.973844 121 1 0 22.221755 -3.303006 19.346108 122 1 0 17.240432 2.967817 16.860477 123 1 0 16.672253 4.415725 23.035409 124 1 0 20.728550 -0.326981 24.423711 125 1 0 21.264010 -1.746035 18.240482 126 1 0 16.071348 4.499655 16.946438 127 1 0 16.852407 4.393896 25.046459 128 6 0 20.558387 6.362572 17.191444 129 8 0 19.678825 7.219016 17.242977 130 6 0 20.628451 5.328296 16.075706 131 1 0 21.322623 5.662198 15.294081 132 1 0 20.968968 4.354978 16.442588 133 1 0 19.636146 5.226496 15.631749 134 7 0 22.909350 8.652120 18.424456 135 1 0 22.903203 8.064614 17.603894 136 1 0 23.337833 9.565169 18.404088 137 6 0 12.028268 3.873289 26.396782 138 8 0 11.592916 4.407043 25.386501 139 6 0 11.398759 4.099172 27.766275 140 1 0 10.439697 3.570576 27.809306 141 1 0 12.021599 3.755271 28.598372 142 1 0 11.192349 5.166146 27.884177 143 7 0 12.317472 1.156363 24.355110 144 1 0 11.939737 0.506605 23.658218 145 1 0 12.136182 0.981430 25.332508 146 6 0 10.959831 3.535456 20.776321 147 8 0 10.045566 2.761260 20.501817 148 6 0 10.873077 4.526427 21.923973 149 1 0 10.623998 3.994627 22.845304 150 1 0 11.799913 5.078959 22.095453 151 1 0 10.063590 5.235641 21.716660 152 7 0 10.501912 -1.172356 20.357920 153 1 0 10.701014 -0.876039 19.401597 154 1 0 9.542307 -1.089865 20.672321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243205 0.0159314 0.0152209 Leave Link 202 at Tue Apr 1 01:37:05 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18639.7280861679 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 01:37:05 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74452 LenP2D= 214929. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.26D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1307 1292 1295 1301 1307 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 01:37:09 2025, MaxMem= 4026531840 cpu: 62.1 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 01:37:09 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.002347 -0.023834 -0.001144 Rot= 1.000000 0.000260 0.000077 -0.000102 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92734173299 Leave Link 401 at Tue Apr 1 01:37:20 2025, MaxMem= 4026531840 cpu: 187.0 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.78662757462 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.78662757462 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-03 BMatP= 5.90D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.936 Goal= None Shift= 0.000 GapD= 0.936 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.06D-04 MaxDP=1.11D-02 OVMax= 2.51D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-04 CP: 1.00D+00 E= -4819.79697374682 Delta-E= -0.010346172196 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79697374682 IErMin= 2 ErrMin= 3.48D-04 ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 5.90D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: -0.240D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.239D-01 0.102D+01 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.23D-04 MaxDP=6.11D-02 DE=-1.03D-02 OVMax= 3.89D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.19D-04 CP: 1.00D+00 5.05D-01 E= -4819.67337496054 Delta-E= 0.123598786278 Rises=F Damp=F DIIS: error= 1.65D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79697374682 IErMin= 2 ErrMin= 3.48D-04 ErrMax= 1.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 2.59D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.988D+00 0.120D-01 Coeff: 0.000D+00 0.988D+00 0.120D-01 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=3.80D-02 DE= 1.24D-01 OVMax= 2.21D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 3.81D-05 CP: 1.00D+00 7.81D-01 4.48D-01 E= -4819.78011832581 Delta-E= -0.106743365272 Rises=F Damp=F DIIS: error= 5.41D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79697374682 IErMin= 2 ErrMin= 3.48D-04 ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 2.59D-04 IDIUse=3 WtCom= 1.20D-01 WtEn= 8.80D-01 Coeff-Com: -0.472D-01 0.802D+00-0.103D+00 0.348D+00 Coeff-En: 0.000D+00 0.939D+00 0.000D+00 0.614D-01 Coeff: -0.565D-02 0.922D+00-0.124D-01 0.957D-01 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=2.26D-02 DE=-1.07D-01 OVMax= 1.29D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 9.70D-01 1.24D-01 6.82D-01 E= -4819.79641789099 Delta-E= -0.016299565177 Rises=F Damp=F DIIS: error= 6.92D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79697374682 IErMin= 2 ErrMin= 3.48D-04 ErrMax= 6.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-04 BMatP= 2.59D-04 IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01 Coeff-Com: -0.472D-01 0.698D+00-0.549D-01 0.188D+00 0.216D+00 Coeff-En: 0.000D+00 0.681D+00 0.000D+00 0.000D+00 0.319D+00 Coeff: -0.130D-01 0.686D+00-0.151D-01 0.518D-01 0.290D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=2.33D-02 DE=-1.63D-02 OVMax= 1.27D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 6.39D-05 CP: 1.00D+00 1.02D+00 1.21D-01 1.66D-01 -2.72D+00 E= -4819.78474268986 Delta-E= 0.011675201127 Rises=F Damp=F DIIS: error= 4.33D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.79697374682 IErMin= 2 ErrMin= 3.48D-04 ErrMax= 4.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 2.59D-04 IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.424D-01 0.587D+00 0.568D-02-0.390D-01 0.420D+00 0.690D-01 Coeff-En: 0.000D+00 0.642D+00 0.000D+00 0.000D+00 0.325D+00 0.336D-01 Coeff: -0.117D-01 0.627D+00 0.156D-02-0.107D-01 0.351D+00 0.433D-01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.78D-05 MaxDP=1.81D-02 DE= 1.17D-02 OVMax= 8.11D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 7.48D-06 CP: 1.00D+00 1.04D+00 5.12D-02 2.53D-01 -2.60D-01 CP: 2.45D-01 E= -4819.79691512524 Delta-E= -0.012172435381 Rises=F Damp=F DIIS: error= 8.08D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -4819.79697374682 IErMin= 2 ErrMin= 3.48D-04 ErrMax= 8.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-04 BMatP= 2.59D-04 IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.270D-01 0.334D+00 0.198D-01-0.859D-01 0.339D+00-0.253D-01 Coeff-Com: 0.445D+00 Coeff-En: 0.000D+00 0.397D+00 0.000D+00 0.000D+00 0.258D+00 0.000D+00 Coeff-En: 0.345D+00 Coeff: -0.742D-02 0.379D+00 0.547D-02-0.237D-01 0.280D+00-0.697D-02 Coeff: 0.373D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.43D-05 MaxDP=1.70D-02 DE=-1.22D-02 OVMax= 4.45D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 8.31D-06 CP: 1.00D+00 1.08D+00 -2.15D-02 1.38D-01 1.53D+00 CP: -1.52D-01 5.58D-01 E= -4819.79488520511 Delta-E= 0.002029920135 Rises=F Damp=F DIIS: error= 2.06D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 2 EnMin= -4819.79697374682 IErMin= 2 ErrMin= 3.48D-04 ErrMax= 2.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-03 BMatP= 2.59D-04 IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.145D-01 0.155D+00-0.203D-01 0.989D-01 0.315D-01 0.226D-02 Coeff-Com: 0.491D+00 0.256D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.951D-01 0.000D+00 Coeff-En: 0.664D+00 0.241D+00 Coeff: -0.399D-02 0.426D-01-0.558D-02 0.273D-01 0.776D-01 0.622D-03 Coeff: 0.617D+00 0.245D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=4.43D-05 MaxDP=1.15D-02 DE= 2.03D-03 OVMax= 4.82D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 5.44D-06 CP: 1.00D+00 1.03D+00 9.31D-02 4.06D-01 6.11D-01 CP: -1.07D-01 1.04D+00 9.00D-01 E= -4819.79695691019 Delta-E= -0.002071705087 Rises=F Damp=F DIIS: error= 7.40D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 2 EnMin= -4819.79697374682 IErMin= 2 ErrMin= 3.48D-04 ErrMax= 7.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.40D-03 EnCoef did 100 forward-backward iterations Coeff-Com: -0.916D-02 0.885D-01 0.111D-01-0.718D-01 0.180D+00 0.219D-01 Coeff-Com: 0.441D+00 0.101D+00 0.238D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.402D-02 0.000D+00 Coeff-En: 0.575D+00 0.186D+00 0.235D+00 Coeff: -0.909D-02 0.878D-01 0.110D-01-0.713D-01 0.179D+00 0.217D-01 Coeff: 0.442D+00 0.101D+00 0.238D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=4.06D-03 DE=-2.07D-03 OVMax= 2.60D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.06D+00 4.56D-02 2.73D-01 1.42D-01 CP: 1.48D-01 8.34D-01 4.46D-01 4.61D-01 E= -4819.79731451555 Delta-E= -0.000357605360 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79731451555 IErMin=10 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 EnCoef did 3 forward-backward iterations Coeff-Com: -0.287D-02 0.192D-01 0.498D-02-0.343D-01 0.785D-01-0.249D-01 Coeff-Com: 0.276D+00 0.310D-01 0.144D+00 0.509D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.311D-01 0.103D+00 0.866D+00 Coeff: -0.287D-02 0.192D-01 0.498D-02-0.343D-01 0.784D-01-0.249D-01 Coeff: 0.275D+00 0.310D-01 0.143D+00 0.509D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=9.81D-04 DE=-3.58D-04 OVMax= 5.57D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.06D+00 4.31D-02 2.77D-01 3.00D-01 CP: 1.03D-01 1.01D+00 4.73D-01 6.16D-01 6.62D-01 E= -4819.79733604850 Delta-E= -0.000021532946 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79733604850 IErMin=11 ErrMin= 2.72D-05 ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-07 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-03-0.350D-02-0.899D-03 0.313D-02 0.977D-02-0.182D-01 Coeff-Com: 0.118D+00 0.220D-01 0.527D-01 0.357D+00 0.461D+00 Coeff: -0.425D-03-0.350D-02-0.899D-03 0.313D-02 0.977D-02-0.182D-01 Coeff: 0.118D+00 0.220D-01 0.527D-01 0.357D+00 0.461D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.82D-04 DE=-2.15D-05 OVMax= 1.00D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 6.69D-07 CP: 1.00D+00 1.06D+00 4.57D-02 2.82D-01 3.03D-01 CP: 9.67D-02 1.07D+00 5.13D-01 6.61D-01 7.79D-01 CP: 9.46D-01 E= -4819.79733699724 Delta-E= -0.000000948741 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79733699724 IErMin=12 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 8.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.769D-03-0.114D-01-0.136D-02 0.771D-02-0.919D-02-0.150D-02 Coeff-Com: -0.117D-01 0.378D-02-0.116D-02 0.141D+00 0.310D+00 0.573D+00 Coeff: 0.769D-03-0.114D-01-0.136D-02 0.771D-02-0.919D-02-0.150D-02 Coeff: -0.117D-01 0.378D-02-0.116D-02 0.141D+00 0.310D+00 0.573D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.60D-04 DE=-9.49D-07 OVMax= 7.66D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.77D-07 CP: 1.00D+00 1.06D+00 4.64D-02 2.82D-01 2.84D-01 CP: 1.03D-01 1.10D+00 5.55D-01 7.53D-01 8.76D-01 CP: 1.29D+00 9.24D-01 E= -4819.79733746590 Delta-E= -0.000000468659 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79733746590 IErMin=13 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-03-0.684D-02 0.218D-03-0.490D-03-0.109D-02 0.457D-02 Coeff-Com: -0.513D-01-0.789D-02-0.199D-01 0.823D-02 0.433D-01 0.455D+00 Coeff-Com: 0.576D+00 Coeff: 0.671D-03-0.684D-02 0.218D-03-0.490D-03-0.109D-02 0.457D-02 Coeff: -0.513D-01-0.789D-02-0.199D-01 0.823D-02 0.433D-01 0.455D+00 Coeff: 0.576D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.75D-07 MaxDP=1.36D-04 DE=-4.69D-07 OVMax= 6.38D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.06D+00 4.60D-02 2.81D-01 2.88D-01 CP: 1.04D-01 1.14D+00 5.83D-01 8.36D-01 9.52D-01 CP: 1.50D+00 1.36D+00 9.58D-01 E= -4819.79733768281 Delta-E= -0.000000216907 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79733768281 IErMin=13 ErrMin= 1.06D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-04 0.260D-02 0.542D-03-0.275D-02 0.473D-02 0.304D-02 Coeff-Com: -0.411D-01-0.914D-02-0.289D-01-0.730D-01-0.208D+00 0.530D-01 Coeff-Com: 0.601D+00 0.698D+00 Coeff: 0.291D-04 0.260D-02 0.542D-03-0.275D-02 0.473D-02 0.304D-02 Coeff: -0.411D-01-0.914D-02-0.289D-01-0.730D-01-0.208D+00 0.530D-01 Coeff: 0.601D+00 0.698D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=1.36D-04 DE=-2.17D-07 OVMax= 6.98D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 1.06D+00 4.56D-02 2.78D-01 2.87D-01 CP: 1.06D-01 1.18D+00 6.09D-01 9.20D-01 1.04D+00 CP: 1.80D+00 1.69D+00 1.56D+00 1.04D+00 E= -4819.79733780797 Delta-E= -0.000000125165 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.79733780797 IErMin=15 ErrMin= 2.59D-06 ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 4.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-03 0.553D-02-0.263D-04 0.288D-03 0.247D-02 0.538D-03 Coeff-Com: -0.140D-01-0.146D-02-0.206D-01-0.668D-01-0.213D+00-0.133D+00 Coeff-Com: 0.297D+00 0.579D+00 0.564D+00 Coeff: -0.283D-03 0.553D-02-0.263D-04 0.288D-03 0.247D-02 0.538D-03 Coeff: -0.140D-01-0.146D-02-0.206D-01-0.668D-01-0.213D+00-0.133D+00 Coeff: 0.297D+00 0.579D+00 0.564D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=7.71D-05 DE=-1.25D-07 OVMax= 4.17D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.06D+00 4.58D-02 2.78D-01 2.87D-01 CP: 1.06D-01 1.20D+00 6.29D-01 9.65D-01 1.09D+00 CP: 1.98D+00 1.93D+00 1.88D+00 1.44D+00 1.03D+00 E= -4819.79733784475 Delta-E= -0.000000036776 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79733784475 IErMin=16 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.269D-02-0.785D-04 0.446D-03 0.933D-03-0.118D-03 Coeff-Com: -0.130D-03 0.161D-02-0.627D-02-0.241D-01-0.861D-01-0.833D-01 Coeff-Com: 0.437D-01 0.182D+00 0.375D+00 0.593D+00 Coeff: -0.169D-03 0.269D-02-0.785D-04 0.446D-03 0.933D-03-0.118D-03 Coeff: -0.130D-03 0.161D-02-0.627D-02-0.241D-01-0.861D-01-0.833D-01 Coeff: 0.437D-01 0.182D+00 0.375D+00 0.593D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=3.72D-05 DE=-3.68D-08 OVMax= 1.40D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 5.36D-08 CP: 1.00D+00 1.06D+00 4.59D-02 2.78D-01 2.87D-01 CP: 1.06D-01 1.21D+00 6.34D-01 9.80D-01 1.10D+00 CP: 2.03D+00 2.02D+00 2.02D+00 1.61D+00 1.43D+00 CP: 1.13D+00 E= -4819.79733785210 Delta-E= -0.000000007356 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79733785210 IErMin=17 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 5.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-04 0.331D-03 0.220D-04-0.229D-03 0.519D-03-0.333D-03 Coeff-Com: 0.359D-02 0.140D-02 0.117D-02 0.258D-02-0.987D-03-0.216D-01 Coeff-Com: -0.569D-01-0.404D-01 0.114D+00 0.453D+00 0.544D+00 Coeff: -0.382D-04 0.331D-03 0.220D-04-0.229D-03 0.519D-03-0.333D-03 Coeff: 0.359D-02 0.140D-02 0.117D-02 0.258D-02-0.987D-03-0.216D-01 Coeff: -0.569D-01-0.404D-01 0.114D+00 0.453D+00 0.544D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=2.84D-05 DE=-7.36D-09 OVMax= 6.11D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 3.64D-08 CP: 1.00D+00 1.06D+00 4.58D-02 2.78D-01 2.87D-01 CP: 1.06D-01 1.21D+00 6.35D-01 9.86D-01 1.10D+00 CP: 2.05D+00 2.06D+00 2.09D+00 1.72D+00 1.67D+00 CP: 1.54D+00 9.35D-01 E= -4819.79733785768 Delta-E= -0.000000005581 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79733785768 IErMin=18 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 4.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-04-0.101D-02-0.918D-05-0.497D-04-0.403D-03-0.359D-03 Coeff-Com: 0.340D-02 0.108D-02 0.352D-02 0.155D-01 0.426D-01 0.195D-01 Coeff-Com: -0.752D-01-0.125D+00-0.785D-01 0.118D+00 0.485D+00 0.593D+00 Coeff: 0.445D-04-0.101D-02-0.918D-05-0.497D-04-0.403D-03-0.359D-03 Coeff: 0.340D-02 0.108D-02 0.352D-02 0.155D-01 0.426D-01 0.195D-01 Coeff: -0.752D-01-0.125D+00-0.785D-01 0.118D+00 0.485D+00 0.593D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.49D-08 MaxDP=2.41D-05 DE=-5.58D-09 OVMax= 6.12D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.06D+00 4.57D-02 2.77D-01 2.87D-01 CP: 1.06D-01 1.21D+00 6.36D-01 9.88D-01 1.10D+00 CP: 2.07D+00 2.08D+00 2.15D+00 1.83D+00 1.92D+00 CP: 1.88D+00 1.51D+00 9.85D-01 E= -4819.79733786100 Delta-E= -0.000000003314 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79733786100 IErMin=19 ErrMin= 7.02D-07 ErrMax= 7.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-04-0.107D-02-0.461D-04 0.239D-03-0.777D-03-0.147D-03 Coeff-Com: 0.523D-03 0.340D-03 0.221D-02 0.113D-01 0.362D-01 0.282D-01 Coeff-Com: -0.282D-01-0.787D-01-0.131D+00-0.168D+00 0.764D-01 0.504D+00 Coeff-Com: 0.748D+00 Coeff: 0.618D-04-0.107D-02-0.461D-04 0.239D-03-0.777D-03-0.147D-03 Coeff: 0.523D-03 0.340D-03 0.221D-02 0.113D-01 0.362D-01 0.282D-01 Coeff: -0.282D-01-0.787D-01-0.131D+00-0.168D+00 0.764D-01 0.504D+00 Coeff: 0.748D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.11D-08 MaxDP=2.46D-05 DE=-3.31D-09 OVMax= 6.28D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.06D+00 4.58D-02 2.77D-01 2.87D-01 CP: 1.06D-01 1.22D+00 6.37D-01 9.89D-01 1.10D+00 CP: 2.08D+00 2.11D+00 2.20D+00 1.92D+00 2.16D+00 CP: 2.26D+00 1.90D+00 1.59D+00 1.32D+00 E= -4819.79733786327 Delta-E= -0.000000002270 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79733786327 IErMin=20 ErrMin= 5.76D-07 ErrMax= 5.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 6.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-04-0.292D-03 0.147D-04-0.560D-04-0.589D-04 0.962D-04 Coeff-Com: -0.168D-02-0.466D-03 0.475D-04 0.725D-03 0.572D-02 0.923D-02 Coeff-Com: 0.192D-01 0.641D-02-0.537D-01-0.203D+00-0.225D+00 0.821D-01 Coeff-Com: 0.584D+00 0.776D+00 Coeff: 0.266D-04-0.292D-03 0.147D-04-0.560D-04-0.589D-04 0.962D-04 Coeff: -0.168D-02-0.466D-03 0.475D-04 0.725D-03 0.572D-02 0.923D-02 Coeff: 0.192D-01 0.641D-02-0.537D-01-0.203D+00-0.225D+00 0.821D-01 Coeff: 0.584D+00 0.776D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.29D-08 MaxDP=2.08D-05 DE=-2.27D-09 OVMax= 5.02D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79733786366 Delta-E= -0.000000000389 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79733786366 IErMin=20 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-11 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-05 0.163D-03 0.148D-04 0.791D-04 0.132D-03-0.143D-02 Coeff-Com: -0.302D-03-0.870D-03-0.313D-02-0.747D-02-0.448D-02 0.246D-01 Coeff-Com: 0.322D-01 0.113D-01-0.101D+00-0.209D+00-0.941D-01 0.185D+00 Coeff-Com: 0.559D+00 0.610D+00 Coeff: -0.209D-05 0.163D-03 0.148D-04 0.791D-04 0.132D-03-0.143D-02 Coeff: -0.302D-03-0.870D-03-0.313D-02-0.747D-02-0.448D-02 0.246D-01 Coeff: 0.322D-01 0.113D-01-0.101D+00-0.209D+00-0.941D-01 0.185D+00 Coeff: 0.559D+00 0.610D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=8.76D-06 DE=-3.89D-10 OVMax= 2.34D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 2.91D-08 CP: 1.00D+00 E= -4819.79733786326 Delta-E= 0.000000000393 Rises=F Damp=F DIIS: error= 9.49D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79733786366 IErMin=20 ErrMin= 9.49D-08 ErrMax= 9.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 3.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-05 0.169D-03 0.105D-03 0.710D-04-0.610D-03-0.135D-03 Coeff-Com: -0.485D-03-0.227D-02-0.607D-02-0.542D-02 0.140D-01 0.194D-01 Coeff-Com: 0.189D-01-0.351D-01-0.104D+00-0.681D-01 0.230D-01 0.245D+00 Coeff-Com: 0.423D+00 0.479D+00 Coeff: -0.688D-05 0.169D-03 0.105D-03 0.710D-04-0.610D-03-0.135D-03 Coeff: -0.485D-03-0.227D-02-0.607D-02-0.542D-02 0.140D-01 0.194D-01 Coeff: 0.189D-01-0.351D-01-0.104D+00-0.681D-01 0.230D-01 0.245D+00 Coeff: 0.423D+00 0.479D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.20D-09 MaxDP=1.64D-06 DE= 3.93D-10 OVMax= 4.62D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 6.30D-09 CP: 1.00D+00 1.12D+00 E= -4819.79733786326 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.25D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.79733786366 IErMin=20 ErrMin= 7.25D-08 ErrMax= 7.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-05 0.644D-04 0.466D-04 0.408D-04-0.290D-05-0.201D-04 Coeff-Com: -0.555D-03-0.169D-02-0.300D-02 0.206D-02 0.164D-02 0.128D-01 Coeff-Com: 0.123D-01 0.204D-02-0.889D-02-0.671D-01-0.501D-01 0.984D-01 Coeff-Com: 0.380D+00 0.622D+00 Coeff: -0.418D-05 0.644D-04 0.466D-04 0.408D-04-0.290D-05-0.201D-04 Coeff: -0.555D-03-0.169D-02-0.300D-02 0.206D-02 0.164D-02 0.128D-01 Coeff: 0.123D-01 0.204D-02-0.889D-02-0.671D-01-0.501D-01 0.984D-01 Coeff: 0.380D+00 0.622D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=1.59D-06 DE= 0.00D+00 OVMax= 5.43D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 5.27D-09 CP: 1.00D+00 1.20D+00 1.54D+00 E= -4819.79733786267 Delta-E= 0.000000000597 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -4819.79733786366 IErMin=20 ErrMin= 4.12D-08 ErrMax= 4.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 5.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04-0.187D-05 0.941D-04 0.303D-04 0.103D-03 0.223D-03 Coeff-Com: 0.532D-03-0.521D-03-0.139D-02-0.422D-02 0.226D-02 0.131D-01 Coeff-Com: 0.283D-01 0.176D-01-0.407D-01-0.950D-01-0.670D-01 0.165D-01 Coeff-Com: 0.379D+00 0.751D+00 Coeff: -0.125D-04-0.187D-05 0.941D-04 0.303D-04 0.103D-03 0.223D-03 Coeff: 0.532D-03-0.521D-03-0.139D-02-0.422D-02 0.226D-02 0.131D-01 Coeff: 0.283D-01 0.176D-01-0.407D-01-0.950D-01-0.670D-01 0.165D-01 Coeff: 0.379D+00 0.751D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=1.24D-06 DE= 5.97D-10 OVMax= 4.13D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 3.32D-09 CP: 1.00D+00 1.27D+00 1.97D+00 1.26D+00 E= -4819.79733786382 Delta-E= -0.000000001153 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79733786382 IErMin=20 ErrMin= 3.99D-08 ErrMax= 3.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 1.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-05-0.180D-05-0.417D-04 0.790D-06 0.822D-04 0.187D-03 Coeff-Com: 0.416D-04 0.358D-03-0.116D-02-0.141D-02-0.165D-03 0.860D-02 Coeff-Com: 0.995D-02 0.529D-03-0.269D-01-0.581D-01-0.118D+00 0.527D-01 Coeff-Com: 0.475D+00 0.659D+00 Coeff: -0.672D-05-0.180D-05-0.417D-04 0.790D-06 0.822D-04 0.187D-03 Coeff: 0.416D-04 0.358D-03-0.116D-02-0.141D-02-0.165D-03 0.860D-02 Coeff: 0.995D-02 0.529D-03-0.269D-01-0.581D-01-0.118D+00 0.527D-01 Coeff: 0.475D+00 0.659D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.35D-09 MaxDP=6.85D-07 DE=-1.15D-09 OVMax= 1.78D-06 SCF Done: E(RB3LYP) = -4819.79733786 A.U. after 25 cycles NFock= 25 Conv=0.24D-08 -V/T= 2.0168 KE= 4.740326556795D+03 PE=-4.864767947359D+04 EE= 2.044782749277D+04 Leave Link 502 at Tue Apr 1 01:47:15 2025, MaxMem= 4026531840 cpu: 10700.1 elap: 595.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 01:47:15 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74452 LenP2D= 214929. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 01:47:16 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 01:47:16 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 01:48:35 2025, MaxMem= 4026531840 cpu: 1410.3 elap: 78.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.62059730D+01 2.56919348D+00-7.31904657D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000055950 -0.000544874 0.000111288 2 1 -0.000376941 -0.000090017 -0.000075135 3 6 -0.000249965 0.000420035 -0.000882885 4 1 0.000127203 -0.000315526 0.000704526 5 6 0.000423531 0.000097432 0.000293062 6 1 0.000063457 -0.000014711 0.000032515 7 1 -0.000116748 0.000032097 0.000017934 8 6 0.000229630 0.000347532 -0.000805270 9 7 -0.000239745 -0.000284105 0.000276183 10 6 -0.000250623 0.000529869 -0.000938700 11 1 0.000031615 -0.000064884 0.000027042 12 7 0.000293025 -0.000497619 0.000779581 13 6 -0.000153840 -0.000209979 0.000626238 14 1 0.000188018 -0.000001592 -0.000017270 15 6 -0.000306080 0.000364257 0.000443730 16 8 -0.000403913 -0.000136252 -0.000374629 17 7 0.000486012 -0.000250055 0.000155319 18 1 -0.000096685 0.000099921 0.000004737 19 6 0.000171099 0.000204011 -0.000123712 20 1 0.000149995 0.000006565 0.000056632 21 6 -0.001267788 -0.000087454 0.000745372 22 1 -0.000142509 0.000125075 0.000040579 23 1 0.000119771 0.000186734 -0.000001263 24 16 0.001458969 -0.000175594 -0.000578547 25 6 -0.000217426 0.000449271 -0.000404027 26 8 0.000404407 -0.000803114 -0.001413451 27 7 0.000434633 -0.000305683 -0.000793045 28 1 0.000060132 -0.000344222 0.000229667 29 6 0.000001059 -0.000053157 0.000660079 30 1 -0.000112000 -0.000308185 0.000127250 31 6 -0.000287123 -0.000124387 -0.000315280 32 1 -0.000123649 -0.000026268 0.000137969 33 1 0.000116779 -0.000051012 0.000043390 34 16 -0.000009305 -0.000199483 0.000643118 35 6 0.001206099 0.000501736 0.000198667 36 8 -0.000382057 0.000038657 -0.000632800 37 7 -0.000203834 0.000974700 0.000623981 38 1 -0.000471529 -0.000052904 0.000400921 39 6 -0.000089647 -0.000165343 0.000218194 40 1 0.000108399 0.000226346 -0.000030190 41 6 -0.000292507 0.000475800 0.000047384 42 1 0.000196927 0.000374108 0.000153538 43 1 0.000071495 0.000319579 -0.000086186 44 6 -0.000340842 0.000214271 -0.000290702 45 7 0.000281860 -0.000310550 0.000575425 46 6 0.000170828 0.000103872 -0.001536821 47 1 -0.000138850 0.000011914 0.000147467 48 7 -0.000196337 0.000197847 0.000649380 49 6 0.000221301 -0.001016679 0.000239435 50 1 0.000012524 0.000310246 0.000245267 51 6 -0.000497560 0.001025822 -0.000067822 52 8 0.001241862 -0.000702968 0.000276045 53 26 0.000241677 -0.000486880 -0.000276445 54 6 0.000254077 0.000242281 0.000799785 55 6 -0.000186152 0.000396526 0.000430254 56 6 0.000007442 -0.000187877 -0.000524803 57 6 0.000229794 -0.000449221 -0.000492451 58 7 -0.000373316 0.000381102 0.000240507 59 6 -0.000146364 -0.000292318 -0.000597120 60 6 0.000176545 -0.000680903 0.000773178 61 6 0.000302821 0.000323073 -0.000270694 62 6 0.000379175 -0.000274342 -0.000536657 63 6 0.000279311 0.000029862 0.000003284 64 6 -0.000039154 0.000419797 0.000263343 65 6 0.000566838 0.000641158 0.000544948 66 6 -0.001729184 -0.000980693 -0.000934224 67 8 0.000117164 0.000384957 0.000816923 68 8 0.000542028 0.000511201 0.000051887 69 7 -0.000602408 0.000967437 0.000056516 70 6 0.000319448 -0.000200401 -0.000032870 71 6 -0.000175402 -0.000136616 0.000361540 72 6 0.000076696 -0.000171683 -0.000115759 73 6 -0.000472584 -0.001261035 0.000217836 74 6 -0.000062112 -0.000120080 0.000137058 75 6 0.000645294 0.000749144 -0.000513268 76 6 -0.000090367 0.000265170 0.000132043 77 7 0.000085295 -0.000252231 -0.000242148 78 6 -0.000017810 -0.000146501 0.000344169 79 6 -0.000159304 0.000009640 -0.000387949 80 6 -0.000521038 0.000328324 0.000318070 81 6 0.000267089 -0.000149630 0.000829076 82 6 0.000025808 -0.000040651 -0.000104319 83 6 -0.000346857 0.000394183 0.000051468 84 6 -0.000121344 0.000030638 -0.000189945 85 7 0.000383975 -0.000212519 0.000347495 86 6 -0.000145194 0.000335936 -0.000389309 87 6 0.000042158 0.000009393 -0.000081537 88 6 -0.000254148 0.000106572 -0.000521831 89 6 -0.000194889 0.000386748 0.000373295 90 6 -0.000022924 0.000005288 -0.000024394 91 6 0.000378111 0.000108052 0.000107297 92 6 -0.000641794 -0.000186218 0.000517516 93 6 0.002159212 -0.000879475 -0.003314803 94 8 -0.000693126 -0.000073934 0.001060355 95 8 -0.000626142 0.000737382 0.001090562 96 1 0.000011590 -0.000030294 -0.000013526 97 1 -0.000006305 -0.000043522 0.000062142 98 1 0.000027683 0.000031718 0.000031330 99 1 -0.000004852 0.000079092 0.000215244 100 1 -0.000052768 -0.000040550 -0.000031224 101 1 -0.000000032 0.000038704 -0.000139948 102 1 0.000048721 0.000031694 0.000011282 103 1 -0.000046332 0.000060369 -0.000045847 104 1 0.000070234 -0.000110472 -0.000125656 105 1 -0.000049834 -0.000197272 0.000009283 106 1 0.000063081 -0.000151137 -0.000188767 107 1 -0.000074464 0.000100744 0.000026757 108 1 -0.000278906 0.000211585 0.000033671 109 1 -0.000006857 -0.000134234 0.000299492 110 1 0.000060681 -0.000064970 0.000086949 111 1 -0.000079320 0.000226881 0.000039112 112 1 -0.000040165 0.000050208 0.000027703 113 1 -0.000077423 0.000067600 -0.000060076 114 1 -0.000033807 0.000045371 0.000025418 115 1 0.000036973 0.000043553 0.000038492 116 1 -0.000069279 -0.000399955 -0.000023767 117 1 -0.000015802 0.000082273 -0.000476291 118 1 -0.000114979 -0.000134411 0.000066952 119 1 0.000029373 0.000108290 -0.000092011 120 1 -0.000078297 -0.000149128 -0.000095708 121 1 0.000008902 0.000092997 -0.000139559 122 1 0.000191137 -0.000150612 0.000101861 123 1 -0.000023709 0.000070288 0.000260860 124 1 -0.000011490 0.000122074 -0.000025382 125 1 0.000077843 -0.000280836 -0.000156059 126 1 0.000046068 0.000148242 0.000224536 127 1 -0.000035386 0.000080242 -0.000303626 128 6 0.000671184 0.000784166 -0.000127182 129 8 -0.000096909 -0.000332506 0.000175696 130 6 -0.000202881 0.000058923 -0.000150169 131 1 0.000134441 -0.000128992 0.000146185 132 1 0.000004461 -0.000083115 0.000076428 133 1 0.000046609 0.000080495 -0.000102948 134 7 0.000503066 -0.000509404 0.000148416 135 1 -0.000205543 0.000202590 -0.000198888 136 1 0.000078778 -0.000035426 -0.000008689 137 6 -0.000477729 -0.000189658 0.000029390 138 8 -0.000289332 0.000122340 -0.000249875 139 6 0.000070630 0.000052075 -0.000053689 140 1 0.000036907 0.000035315 -0.000082003 141 1 -0.000012651 -0.000022505 0.000023732 142 1 0.000016256 0.000016341 0.000050760 143 7 0.000380683 -0.001105951 0.000673546 144 1 -0.001789574 0.000241582 -0.001048173 145 1 -0.000124533 0.000185062 -0.000052170 146 6 -0.000196658 -0.000353771 0.000235860 147 8 0.000371149 0.000478449 -0.000314348 148 6 -0.000294440 -0.000200744 0.000326676 149 1 0.000234740 -0.000000256 0.000145097 150 1 0.000256444 0.000300898 -0.000214719 151 1 -0.000011935 -0.000074053 0.000028383 152 7 0.000134586 -0.000289416 0.000008504 153 1 0.000066047 -0.000038519 -0.000186329 154 1 0.000018407 -0.000080189 0.000194816 ------------------------------------------------------------------- Cartesian Forces: Max 0.003314803 RMS 0.000427395 Leave Link 716 at Tue Apr 1 01:48:35 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007463406 RMS 0.000796715 Search for a local minimum. Step number 15 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79671D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 11 14 15 DE= -6.44D-04 DEPred=-9.83D-04 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 8.4090D-02 7.3648D-01 Trust test= 6.56D-01 RLast= 2.45D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00147 0.00230 0.00232 0.00241 0.00248 Eigenvalues --- 0.00251 0.00257 0.00265 0.00271 0.00288 Eigenvalues --- 0.00340 0.00380 0.00422 0.00439 0.00452 Eigenvalues --- 0.00473 0.00503 0.00520 0.00533 0.00607 Eigenvalues --- 0.00772 0.00773 0.00779 0.00783 0.00787 Eigenvalues --- 0.00807 0.00884 0.00913 0.00937 0.00947 Eigenvalues --- 0.00959 0.01054 0.01077 0.01086 0.01111 Eigenvalues --- 0.01126 0.01178 0.01191 0.01289 0.01306 Eigenvalues --- 0.01328 0.01351 0.01376 0.01383 0.01400 Eigenvalues --- 0.01410 0.01420 0.01467 0.01512 0.01527 Eigenvalues --- 0.01536 0.01548 0.01567 0.01595 0.01615 Eigenvalues --- 0.01668 0.01725 0.01801 0.01808 0.01859 Eigenvalues --- 0.01895 0.01909 0.01919 0.01930 0.01952 Eigenvalues --- 0.01969 0.01985 0.02001 0.02009 0.02023 Eigenvalues --- 0.02028 0.02037 0.02064 0.02097 0.02101 Eigenvalues --- 0.02109 0.02146 0.02163 0.02178 0.02187 Eigenvalues --- 0.02202 0.02214 0.02222 0.02228 0.02236 Eigenvalues --- 0.02249 0.02261 0.02360 0.02376 0.02408 Eigenvalues --- 0.02502 0.02540 0.02631 0.02768 0.02879 Eigenvalues --- 0.03171 0.03202 0.03432 0.03686 0.03714 Eigenvalues --- 0.03938 0.03972 0.04085 0.04130 0.04200 Eigenvalues --- 0.04240 0.04298 0.04394 0.04555 0.04626 Eigenvalues --- 0.04780 0.04963 0.04996 0.05086 0.05130 Eigenvalues --- 0.05163 0.05243 0.05325 0.05339 0.05362 Eigenvalues --- 0.05404 0.05412 0.05450 0.05519 0.05556 Eigenvalues --- 0.05618 0.05636 0.05653 0.05717 0.05804 Eigenvalues --- 0.05917 0.06093 0.06191 0.06265 0.06371 Eigenvalues --- 0.06855 0.06867 0.06929 0.06980 0.07066 Eigenvalues --- 0.07083 0.07090 0.07091 0.07178 0.07187 Eigenvalues --- 0.07210 0.07240 0.07271 0.07406 0.07438 Eigenvalues --- 0.07470 0.07527 0.07849 0.08517 0.08841 Eigenvalues --- 0.09144 0.09303 0.09433 0.09474 0.09652 Eigenvalues --- 0.09670 0.09690 0.09781 0.10523 0.10881 Eigenvalues --- 0.11321 0.11629 0.11977 0.12365 0.12606 Eigenvalues --- 0.12836 0.12891 0.13005 0.13117 0.13274 Eigenvalues --- 0.13354 0.13924 0.14039 0.14501 0.14980 Eigenvalues --- 0.15603 0.15715 0.15748 0.15902 0.15950 Eigenvalues --- 0.15985 0.15991 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16042 0.16052 0.16066 0.16183 0.16383 Eigenvalues --- 0.16686 0.17177 0.17198 0.17249 0.17473 Eigenvalues --- 0.17929 0.18471 0.18919 0.19113 0.19239 Eigenvalues --- 0.19373 0.19413 0.19740 0.19962 0.20290 Eigenvalues --- 0.20817 0.21152 0.21249 0.21576 0.21824 Eigenvalues --- 0.21919 0.22034 0.22054 0.22106 0.22590 Eigenvalues --- 0.22603 0.22676 0.22787 0.22974 0.23205 Eigenvalues --- 0.23345 0.23434 0.23656 0.23716 0.23760 Eigenvalues --- 0.23780 0.23815 0.23855 0.23930 0.24219 Eigenvalues --- 0.24287 0.24503 0.24557 0.24672 0.24720 Eigenvalues --- 0.24900 0.24915 0.24955 0.24966 0.24970 Eigenvalues --- 0.24975 0.24982 0.24984 0.24986 0.24988 Eigenvalues --- 0.24990 0.24993 0.24994 0.24994 0.24997 Eigenvalues --- 0.24998 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25075 0.25201 0.25666 Eigenvalues --- 0.26146 0.26319 0.26786 0.26961 0.27621 Eigenvalues --- 0.27681 0.27811 0.28217 0.28243 0.28449 Eigenvalues --- 0.28526 0.28616 0.28721 0.28736 0.29448 Eigenvalues --- 0.29763 0.30334 0.30547 0.30587 0.31250 Eigenvalues --- 0.31368 0.31402 0.32368 0.32385 0.32428 Eigenvalues --- 0.32489 0.32541 0.32786 0.33079 0.33473 Eigenvalues --- 0.33522 0.33554 0.33855 0.33879 0.33900 Eigenvalues --- 0.33911 0.33938 0.33948 0.33959 0.33973 Eigenvalues --- 0.33982 0.33999 0.34061 0.34069 0.34115 Eigenvalues --- 0.34138 0.34147 0.34182 0.34194 0.34194 Eigenvalues --- 0.34200 0.34207 0.34215 0.34230 0.34254 Eigenvalues --- 0.34260 0.34273 0.34281 0.34292 0.34323 Eigenvalues --- 0.34329 0.34375 0.34389 0.34404 0.34407 Eigenvalues --- 0.34413 0.34425 0.34428 0.34443 0.34472 Eigenvalues --- 0.34484 0.34488 0.34504 0.34510 0.34518 Eigenvalues --- 0.34524 0.34530 0.34580 0.34595 0.34614 Eigenvalues --- 0.34624 0.34760 0.34842 0.35193 0.35517 Eigenvalues --- 0.35639 0.35716 0.35723 0.36057 0.36082 Eigenvalues --- 0.36126 0.36236 0.36261 0.36380 0.36597 Eigenvalues --- 0.36720 0.37444 0.37529 0.38224 0.38689 Eigenvalues --- 0.38893 0.39541 0.39683 0.40501 0.41374 Eigenvalues --- 0.42020 0.42151 0.42599 0.42998 0.43877 Eigenvalues --- 0.44424 0.44668 0.44854 0.45011 0.45242 Eigenvalues --- 0.45297 0.45453 0.45627 0.45687 0.45974 Eigenvalues --- 0.46029 0.46039 0.46189 0.46572 0.46959 Eigenvalues --- 0.47415 0.47570 0.48153 0.48540 0.48714 Eigenvalues --- 0.48832 0.48969 0.49188 0.49710 0.50432 Eigenvalues --- 0.50692 0.50733 0.51203 0.51418 0.52131 Eigenvalues --- 0.52626 0.53243 0.53328 0.53674 0.56159 Eigenvalues --- 0.60438 0.61903 0.76667 0.79247 0.80867 Eigenvalues --- 0.83079 0.87219 0.90784 0.91319 0.92045 Eigenvalues --- 0.92913 0.93428 0.93628 0.95376 1.19828 Eigenvalues --- 3.25611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-2.19446815D-03. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -6.44D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1878366964D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 6.07D-03 Info= 0 Equed=N FErr= 2.62D-14 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 2.30379 -1.30379 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.05314342 RMS(Int)= 0.00098468 Iteration 2 RMS(Cart)= 0.00200650 RMS(Int)= 0.00003704 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00003697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003697 ITry= 1 IFail=0 DXMaxC= 4.52D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93962 -0.00010 0.00097 0.00085 0.00182 1.94144 R2 2.77119 0.00008 -0.00242 -0.00100 -0.00342 2.76777 R3 2.60019 -0.00041 -0.00172 -0.00146 -0.00318 2.59701 R4 2.06951 -0.00008 -0.00073 -0.00059 -0.00133 2.06819 R5 2.94673 0.00004 0.00011 -0.00021 -0.00009 2.94664 R6 2.90234 -0.00025 0.00012 -0.00035 -0.00024 2.90210 R7 2.07564 0.00006 -0.00012 -0.00020 -0.00033 2.07531 R8 2.06609 0.00006 0.00073 0.00051 0.00123 2.06732 R9 2.82858 -0.00011 -0.00075 -0.00139 -0.00213 2.82645 R10 2.62465 -0.00013 -0.00007 -0.00010 -0.00017 2.62447 R11 2.60527 0.00036 -0.00082 0.00067 -0.00015 2.60512 R12 2.50996 -0.00027 0.00014 -0.00062 -0.00049 2.50947 R13 2.04033 0.00004 -0.00007 0.00002 -0.00005 2.04028 R14 2.58497 0.00030 -0.00078 0.00095 0.00018 2.58515 R15 2.59548 0.00003 0.00050 -0.00026 0.00025 2.59572 R16 3.73850 -0.00016 0.00252 -0.00213 0.00038 3.73888 R17 2.03829 -0.00013 0.00016 -0.00039 -0.00023 2.03806 R18 2.31829 -0.00035 0.00018 -0.00026 -0.00008 2.31820 R19 2.57399 0.00017 -0.00006 -0.00036 -0.00042 2.57357 R20 1.91571 -0.00006 -0.00003 -0.00003 -0.00006 1.91565 R21 2.76233 0.00004 0.00037 0.00055 0.00092 2.76325 R22 2.59937 0.00050 -0.00035 0.00195 0.00160 2.60097 R23 2.06834 0.00003 0.00011 0.00014 0.00025 2.06859 R24 2.91318 0.00106 -0.00097 0.00095 -0.00002 2.91317 R25 2.90982 0.00280 -0.00419 0.00748 0.00329 2.91311 R26 2.06992 -0.00006 0.00013 -0.00024 -0.00011 2.06981 R27 2.06547 0.00003 -0.00056 -0.00000 -0.00056 2.06491 R28 3.46343 0.00298 -0.00177 0.00856 0.00679 3.47022 R29 3.56817 -0.00019 0.00292 0.00321 0.00613 3.57430 R30 2.33018 0.00123 0.00051 0.00194 0.00245 2.33263 R31 2.54462 0.00136 -0.00283 0.00211 -0.00072 2.54390 R32 1.91126 -0.00016 -0.00037 -0.00062 -0.00100 1.91026 R33 2.74571 -0.00067 0.00038 -0.00161 -0.00123 2.74448 R34 2.58250 -0.00020 0.00000 -0.00039 -0.00038 2.58211 R35 2.07026 -0.00005 -0.00008 -0.00013 -0.00021 2.07005 R36 2.90928 -0.00041 0.00310 -0.00165 0.00147 2.91075 R37 2.92017 -0.00156 0.00494 -0.00334 0.00164 2.92180 R38 2.06721 -0.00000 0.00015 0.00011 0.00027 2.06748 R39 2.06586 -0.00000 -0.00011 -0.00004 -0.00015 2.06571 R40 3.48493 -0.00049 0.00214 -0.00287 -0.00069 3.48423 R41 3.56211 -0.00035 0.00204 -0.00168 0.00037 3.56248 R42 2.33503 0.00055 -0.00003 0.00027 0.00025 2.33527 R43 2.55824 -0.00025 0.00029 -0.00074 -0.00042 2.55782 R44 1.92907 0.00012 0.00041 0.00079 0.00120 1.93027 R45 2.76765 -0.00027 0.00381 -0.00224 0.00161 2.76926 R46 2.06612 -0.00008 0.00015 0.00010 0.00026 2.06638 R47 2.91114 -0.00152 0.00075 -0.00477 -0.00400 2.90714 R48 2.92009 -0.00076 0.00214 -0.00424 -0.00211 2.91798 R49 2.06550 0.00029 -0.00162 0.00087 -0.00075 2.06475 R50 2.07462 -0.00034 0.00076 -0.00044 0.00031 2.07494 R51 2.83174 -0.00098 0.00075 -0.00302 -0.00230 2.82944 R52 2.61442 0.00067 -0.00070 0.00223 0.00154 2.61596 R53 2.62182 -0.00196 0.00142 -0.00558 -0.00419 2.61763 R54 2.49382 0.00073 -0.00167 0.00206 0.00039 2.49421 R55 2.04165 -0.00019 0.00045 -0.00026 0.00018 2.04183 R56 2.61590 0.00038 -0.00065 0.00220 0.00155 2.61745 R57 2.58320 -0.00125 0.00189 -0.00276 -0.00089 2.58231 R58 3.69305 -0.00129 0.00127 -0.00781 -0.00656 3.68649 R59 2.03679 0.00039 -0.00052 0.00055 0.00002 2.03682 R60 2.33426 -0.00002 0.00025 0.00088 0.00113 2.33538 R61 2.57088 -0.00007 -0.00037 -0.00046 -0.00083 2.57005 R62 3.68376 -0.00072 -0.00511 -0.00636 -0.01149 3.67227 R63 3.83147 -0.00093 0.00307 -0.00200 0.00105 3.83253 R64 3.91516 0.00071 0.00472 0.00576 0.01045 3.92561 R65 3.86394 -0.00022 -0.00209 -0.00288 -0.00499 3.85895 R66 2.62228 0.00007 0.00025 -0.00050 -0.00025 2.62203 R67 2.64016 0.00085 -0.00061 0.00159 0.00099 2.64115 R68 2.06197 0.00032 -0.00031 -0.00007 -0.00038 2.06158 R69 2.61015 0.00158 -0.00121 0.00301 0.00181 2.61196 R70 2.63738 0.00020 0.00033 -0.00091 -0.00057 2.63681 R71 2.04900 -0.00007 -0.00000 -0.00024 -0.00024 2.04876 R72 2.62878 -0.00197 0.00224 -0.00090 0.00135 2.63013 R73 2.64063 -0.00302 0.00219 -0.00487 -0.00267 2.63797 R74 2.04871 0.00019 -0.00064 -0.00019 -0.00083 2.04788 R75 2.64393 0.00089 -0.00123 0.00145 0.00023 2.64416 R76 2.61667 0.00047 -0.00060 0.00004 -0.00055 2.61611 R77 2.04931 -0.00021 0.00020 -0.00038 -0.00019 2.04912 R78 2.61652 0.00001 0.00104 0.00045 0.00146 2.61798 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-0.01056 0.00899 -0.00156 0.00030 D317 3.13980 -0.00085 -0.01188 0.01257 0.00071 3.14051 D318 -3.13158 -0.00000 -0.00036 0.00542 0.00504 -3.12654 D319 0.00635 -0.00076 -0.00169 0.00900 0.00732 0.01367 D320 -0.68018 0.00012 0.00977 0.00473 0.01450 -0.66568 D321 1.40327 0.00011 0.01007 0.00527 0.01534 1.41861 D322 -2.76648 0.00010 0.01032 0.00523 0.01555 -2.75093 D323 2.45193 0.00001 -0.00209 0.00887 0.00677 2.45871 D324 -1.74779 -0.00000 -0.00179 0.00940 0.00761 -1.74019 D325 0.36563 -0.00001 -0.00154 0.00936 0.00783 0.37346 D326 3.13943 -0.00000 0.00580 -0.00029 0.00547 -3.13828 D327 0.00192 0.00074 0.01256 -0.01018 0.00237 0.00429 D328 0.00135 0.00069 0.00709 -0.00380 0.00328 0.00463 D329 -3.13617 0.00143 0.01385 -0.01369 0.00018 -3.13599 D330 -1.11664 -0.00310 0.00213 -0.00593 -0.00379 -1.12043 D331 1.01972 -0.00030 -0.00039 -0.00550 -0.00590 1.01382 D332 3.13115 0.00003 0.00029 -0.00304 -0.00275 3.12840 D333 2.02065 -0.00397 0.00056 -0.00167 -0.00111 2.01954 D334 -2.12618 -0.00117 -0.00196 -0.00124 -0.00322 -2.12939 D335 -0.01474 -0.00084 -0.00128 0.00122 -0.00007 -0.01481 D336 1.11276 0.00024 -0.00030 -0.00343 -0.00372 1.10904 D337 -3.09128 0.00026 0.00032 -0.00248 -0.00216 -3.09344 D338 -1.00437 0.00024 -0.00023 -0.00337 -0.00360 -1.00797 D339 -1.07840 -0.00021 -0.00023 0.00292 0.00269 -1.07571 D340 1.00074 -0.00019 0.00038 0.00387 0.00425 1.00499 D341 3.08765 -0.00021 -0.00017 0.00298 0.00281 3.09046 D342 3.07289 -0.00003 -0.00149 0.00004 -0.00145 3.07144 D343 -1.13115 -0.00001 -0.00087 0.00099 0.00011 -1.13104 D344 0.95575 -0.00003 -0.00142 0.00010 -0.00133 0.95443 D345 0.00893 -0.00090 0.00163 0.00214 0.00378 0.01271 D346 -3.12714 -0.00044 -0.00189 -0.00221 -0.00407 -3.13121 D347 3.13655 -0.00100 0.00015 0.00233 0.00248 3.13903 D348 0.00047 -0.00054 -0.00337 -0.00202 -0.00537 -0.00489 D349 0.00868 -0.00008 0.00236 0.00263 0.00498 0.01365 D350 3.13766 0.00008 -0.00105 0.00311 0.00201 3.13968 D351 -3.11914 0.00003 0.00380 0.00247 0.00628 -3.11286 D352 0.00985 0.00019 0.00040 0.00295 0.00331 0.01316 D353 3.13612 0.00113 0.00169 -0.00405 -0.00234 3.13378 D354 -0.04183 0.00065 -0.00461 -0.00249 -0.00709 -0.04892 D355 -0.01093 0.00068 0.00516 0.00025 0.00543 -0.00550 D356 3.09431 0.00020 -0.00114 0.00181 0.00068 3.09498 D357 0.01595 -0.00053 -0.00459 0.00146 -0.00315 0.01280 D358 -3.12958 -0.00089 -0.00289 0.00516 0.00222 -3.12736 D359 -3.08635 -0.00003 0.00227 -0.00025 0.00202 -3.08433 D360 0.05131 -0.00039 0.00397 0.00346 0.00740 0.05870 D361 -0.90343 0.00038 0.00801 0.00346 0.01148 -0.89195 D362 1.18051 0.00035 0.00789 0.00350 0.01140 1.19191 D363 -2.99398 0.00026 0.00849 0.00303 0.01153 -2.98245 D364 2.19264 -0.00021 0.00009 0.00541 0.00549 2.19813 D365 -2.00661 -0.00024 -0.00003 0.00546 0.00541 -2.00119 D366 0.10208 -0.00033 0.00057 0.00498 0.00554 0.10762 D367 3.11227 0.00036 -0.00058 -0.00240 -0.00296 3.10931 D368 -0.01674 0.00022 0.00280 -0.00283 0.00001 -0.01673 D369 -0.02567 0.00072 -0.00219 -0.00580 -0.00795 -0.03362 D370 3.12850 0.00058 0.00118 -0.00624 -0.00498 3.12353 D371 -1.10835 0.00187 0.00529 -0.01263 -0.00735 -1.11570 D372 1.04907 0.00089 0.00692 -0.01509 -0.00816 1.04091 D373 -3.13907 0.00146 0.00426 -0.01466 -0.01037 3.13374 D374 2.02868 0.00143 0.00728 -0.00835 -0.00111 2.02757 D375 -2.09709 0.00046 0.00891 -0.01082 -0.00192 -2.09902 D376 -0.00204 0.00103 0.00625 -0.01039 -0.00414 -0.00618 D377 1.15938 -0.00111 0.00729 0.00297 0.01023 1.16961 D378 -3.02867 -0.00116 0.00936 0.00381 0.01313 -3.01554 D379 -0.94616 -0.00105 0.00587 0.00311 0.00895 -0.93720 D380 -1.05914 0.00094 0.00471 0.00714 0.01188 -1.04727 D381 1.03600 0.00089 0.00677 0.00797 0.01477 1.05077 D382 3.11851 0.00100 0.00329 0.00727 0.01059 3.12911 D383 3.11094 0.00023 0.00659 0.00655 0.01315 3.12409 D384 -1.07710 0.00018 0.00866 0.00739 0.01605 -1.06106 D385 1.00541 0.00029 0.00518 0.00669 0.01187 1.01728 D386 0.01456 -0.00012 0.00092 -0.00034 0.00055 0.01511 D387 3.12817 -0.00007 -0.00060 -0.00138 -0.00199 3.12618 D388 -3.10843 -0.00007 0.00129 0.00138 0.00264 -3.10579 D389 0.00518 -0.00003 -0.00023 0.00034 0.00011 0.00529 D390 0.00965 0.00012 0.00035 0.00384 0.00420 0.01384 D391 -3.12215 0.00008 -0.00037 0.00330 0.00294 -3.11921 D392 3.13227 0.00007 0.00002 0.00214 0.00217 3.13443 D393 0.00047 0.00003 -0.00070 0.00160 0.00091 0.00137 D394 3.10488 0.00006 -0.00039 -0.00323 -0.00360 3.10128 D395 -0.03388 0.00006 -0.00015 -0.00005 -0.00018 -0.03407 D396 -0.00914 0.00001 0.00111 -0.00223 -0.00112 -0.01026 D397 3.13528 0.00001 0.00135 0.00094 0.00230 3.13758 D398 0.00879 0.00001 -0.00144 0.00300 0.00157 0.01035 D399 -3.12691 0.00001 -0.00088 0.00507 0.00420 -3.12272 D400 -3.13578 0.00002 -0.00169 -0.00033 -0.00202 -3.13779 D401 0.01171 0.00001 -0.00113 0.00173 0.00061 0.01232 D402 -1.07124 -0.00003 -0.00343 -0.00626 -0.00970 -1.08094 D403 1.02412 -0.00002 -0.00352 -0.00614 -0.00967 1.01445 D404 3.12320 -0.00004 -0.00315 -0.00620 -0.00935 3.11385 D405 2.07381 -0.00003 -0.00314 -0.00238 -0.00551 2.06830 D406 -2.11401 -0.00002 -0.00323 -0.00225 -0.00548 -2.11950 D407 -0.01493 -0.00005 -0.00285 -0.00231 -0.00517 -0.02010 D408 -3.13786 -0.00007 0.00065 -0.00354 -0.00289 -3.14075 D409 -0.00613 -0.00003 0.00139 -0.00300 -0.00162 -0.00775 D410 -0.00190 -0.00007 0.00014 -0.00551 -0.00535 -0.00725 D411 3.12983 -0.00003 0.00088 -0.00497 -0.00408 3.12575 D412 -1.78635 0.00023 -0.00648 -0.00194 -0.00841 -1.79476 D413 0.36726 -0.00008 -0.00021 -0.00154 -0.00174 0.36551 D414 2.40257 -0.00014 0.00125 -0.00170 -0.00045 2.40211 D415 1.36222 0.00023 -0.00583 0.00049 -0.00534 1.35688 D416 -2.76736 -0.00008 0.00043 0.00090 0.00133 -2.76603 D417 -0.73205 -0.00014 0.00189 0.00074 0.00262 -0.72943 D418 -1.91574 -0.00057 0.01549 -0.05795 -0.04247 -1.95821 D419 0.20853 -0.00019 0.00882 -0.06032 -0.05150 0.15703 D420 2.24967 -0.00032 0.00986 -0.05899 -0.04914 2.20054 D421 2.22686 -0.00027 0.00880 -0.05816 -0.04937 2.17749 D422 -1.93206 0.00011 0.00213 -0.06053 -0.05840 -1.99046 D423 0.10909 -0.00002 0.00317 -0.05920 -0.05604 0.05305 D424 0.20960 -0.00021 0.00808 -0.05813 -0.05004 0.15956 D425 2.33387 0.00017 0.00142 -0.06050 -0.05907 2.27480 D426 -1.90817 0.00004 0.00245 -0.05917 -0.05671 -1.96488 D427 0.20492 0.00089 0.04046 -0.02066 0.01981 0.22474 D428 -2.92176 -0.00088 -0.00398 0.00217 -0.00179 -2.92355 D429 -1.95453 0.00084 0.04511 -0.01885 0.02624 -1.92829 D430 1.20197 -0.00093 0.00068 0.00398 0.00464 1.20662 D431 2.35150 0.00093 0.04417 -0.01960 0.02457 2.37607 D432 -0.77519 -0.00084 -0.00027 0.00324 0.00297 -0.77221 D433 -1.41832 0.00016 0.01572 0.01853 0.03425 -1.38407 D434 0.68299 0.00003 0.01370 0.01546 0.02917 0.71215 D435 2.79784 0.00009 0.01498 0.01783 0.03282 2.83065 D436 1.67925 0.00023 0.01603 0.02712 0.04314 1.72239 D437 -2.50263 0.00010 0.01401 0.02405 0.03806 -2.46457 D438 -0.38778 0.00016 0.01529 0.02643 0.04171 -0.34607 D439 -1.82692 -0.00004 -0.00319 -0.00967 -0.01285 -1.83977 D440 0.28627 -0.00005 -0.00303 -0.00976 -0.01279 0.27348 D441 2.41616 -0.00002 -0.00321 -0.00937 -0.01258 2.40358 D442 1.26512 -0.00003 -0.00511 -0.00142 -0.00653 1.25859 D443 -2.90487 -0.00005 -0.00495 -0.00151 -0.00646 -2.91134 D444 -0.77498 -0.00001 -0.00513 -0.00112 -0.00626 -0.78124 D445 -2.19964 0.00027 0.01150 0.02170 0.03320 -2.16644 D446 -0.09432 0.00028 0.01278 0.02258 0.03536 -0.05895 D447 2.03191 0.00011 0.01138 0.02087 0.03225 2.06416 D448 0.94394 0.00021 0.01519 0.02512 0.04031 0.98425 D449 3.04926 0.00022 0.01647 0.02600 0.04247 3.09173 D450 -1.10770 0.00005 0.01506 0.02430 0.03936 -1.06834 Item Value Threshold Converged? Maximum Force 0.007463 0.002500 NO RMS Force 0.000797 0.001667 YES Maximum Displacement 0.452190 0.010000 NO RMS Displacement 0.053254 0.006667 NO Predicted change in Energy=-1.406731D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 01:48:35 2025, MaxMem= 4026531840 cpu: 6.9 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.550155 6.286789 18.089738 2 1 0 22.005383 5.368339 18.158283 3 6 0 21.369785 6.936874 19.389749 4 1 0 20.298353 7.095956 19.546337 5 6 0 21.923186 6.020479 20.523487 6 1 0 23.019978 6.075138 20.512373 7 1 0 21.584997 6.443548 21.473977 8 6 0 21.490176 4.598145 20.360475 9 7 0 22.058683 3.811012 19.367490 10 6 0 21.373777 2.674930 19.428207 11 1 0 21.570798 1.824191 18.793294 12 7 0 20.402502 2.654546 20.391344 13 6 0 20.483011 3.891747 20.982630 14 1 0 19.829112 4.181353 21.789910 15 6 0 22.021043 8.323694 19.494843 16 8 0 21.798083 9.062709 20.448278 17 7 0 13.064841 3.017956 26.325530 18 1 0 13.542071 2.881060 27.209347 19 6 0 13.898107 2.826274 25.139320 20 1 0 14.219586 3.793411 24.739879 21 6 0 15.125918 1.966916 25.500505 22 1 0 14.797240 1.002286 25.901917 23 1 0 15.705832 1.762131 24.597310 24 16 0 16.258823 2.716133 26.736397 25 6 0 13.169267 2.122308 23.977593 26 8 0 13.522026 2.368606 22.820623 27 7 0 12.125122 3.581035 20.081117 28 1 0 12.826562 4.284324 20.268787 29 6 0 12.293058 2.761108 18.894213 30 1 0 11.461731 2.938061 18.203177 31 6 0 13.635875 3.059425 18.201117 32 1 0 14.461310 2.750263 18.849226 33 1 0 13.682534 2.471347 17.280838 34 16 0 13.861101 4.850831 17.827415 35 6 0 12.245540 1.245680 19.197211 36 8 0 11.761994 0.466470 18.368872 37 7 0 12.835424 0.844981 20.347664 38 1 0 13.098060 1.530271 21.058135 39 6 0 12.859081 -0.568805 20.732540 40 1 0 12.995510 -1.148211 19.815276 41 6 0 14.007404 -0.893891 21.703272 42 1 0 13.869275 -0.318357 22.621691 43 1 0 13.905997 -1.953369 21.973169 44 6 0 15.374882 -0.649688 21.144522 45 7 0 15.966679 -1.527496 20.252597 46 6 0 17.151917 -0.993696 20.023781 47 1 0 17.899175 -1.436614 19.381215 48 7 0 17.398845 0.175984 20.723328 49 6 0 16.246026 0.390092 21.425101 50 1 0 16.106409 1.248249 22.062129 51 6 0 11.477366 -0.891591 21.341646 52 8 0 11.240896 -0.848608 22.553882 53 26 0 19.003788 1.283793 20.672804 54 6 0 20.734026 -1.001519 18.808745 55 6 0 20.329538 0.068613 23.514131 56 6 0 17.234029 3.633822 22.491974 57 6 0 17.658647 2.574908 17.795042 58 7 0 20.265996 -0.140163 21.067181 59 6 0 20.903454 -0.998191 20.185877 60 6 0 21.770939 -1.929054 20.898978 61 6 0 21.653487 -1.615698 22.230575 62 6 0 20.718237 -0.513896 22.322477 63 6 0 22.327806 -2.276550 23.393706 64 6 0 22.643674 -2.975248 20.270352 65 6 0 24.114459 -2.499499 20.041573 66 6 0 25.165327 -3.160855 20.974756 67 8 0 26.360100 -3.017158 20.602492 68 8 0 24.796535 -3.723708 22.037977 69 7 0 18.812100 1.765585 22.633483 70 6 0 19.436154 1.129806 23.664803 71 6 0 19.054071 1.696247 24.940270 72 6 0 18.171915 2.714165 24.657636 73 6 0 18.033874 2.746377 23.205985 74 6 0 19.547054 1.206179 26.271274 75 6 0 17.462767 3.635909 25.604110 76 6 0 18.389963 4.457874 26.511238 77 7 0 17.699677 2.837806 20.225947 78 6 0 17.079541 3.674949 21.105207 79 6 0 16.234646 4.623096 20.410317 80 6 0 16.366330 4.339343 19.068395 81 6 0 17.280771 3.206746 18.984931 82 6 0 15.372682 5.641460 21.100206 83 6 0 15.739237 5.005507 17.878288 84 6 0 16.073163 6.498720 17.731313 85 7 0 19.150449 0.844184 18.684016 86 6 0 18.509276 1.491677 17.655156 87 6 0 18.880760 0.904063 16.376189 88 6 0 19.768465 -0.102058 16.647689 89 6 0 19.912368 -0.118948 18.102113 90 6 0 18.365249 1.359634 15.043168 91 6 0 20.482428 -1.017285 15.695943 92 6 0 19.902324 -2.454755 15.596556 93 6 0 20.842386 -3.565514 16.169802 94 8 0 21.832430 -3.206467 16.865892 95 8 0 20.504712 -4.737560 15.878216 96 1 0 17.275885 1.240642 14.966423 97 1 0 18.586677 2.419587 14.855366 98 1 0 18.813753 0.779063 14.231754 99 1 0 14.752904 5.160684 21.869371 100 1 0 15.969849 6.415759 21.601577 101 1 0 14.702784 6.142007 20.397617 102 1 0 19.629523 0.113397 26.283484 103 1 0 20.542898 1.604335 26.512529 104 1 0 18.864477 1.488771 27.077138 105 1 0 22.689542 -1.536204 24.119819 106 1 0 21.633239 -2.940015 23.931277 107 1 0 23.182909 -2.876531 23.054300 108 1 0 18.947590 -2.532353 16.131728 109 1 0 19.680396 -2.709787 14.553271 110 1 0 15.742090 7.078245 18.597618 111 1 0 17.156495 6.625125 17.626135 112 1 0 15.593397 6.914694 16.837173 113 1 0 18.995929 3.820585 27.161394 114 1 0 19.072528 5.045141 25.887539 115 1 0 17.813535 5.146225 27.139967 116 1 0 24.411434 -2.692458 19.005384 117 1 0 24.195864 -1.413511 20.182883 118 1 0 20.493331 -0.549045 14.703640 119 1 0 21.525407 -1.130771 16.012151 120 1 0 22.682314 -3.849240 20.927128 121 1 0 22.227483 -3.294912 19.309801 122 1 0 17.243664 2.967875 16.873535 123 1 0 16.668082 4.367119 23.054444 124 1 0 20.768046 -0.342931 24.416208 125 1 0 21.265866 -1.753035 18.223489 126 1 0 16.085383 4.509176 16.969450 127 1 0 16.844000 4.338856 25.042085 128 6 0 20.567894 6.400891 17.135389 129 8 0 19.695308 7.264664 17.172470 130 6 0 20.674848 5.396189 15.994981 131 1 0 21.436431 5.721676 15.275023 132 1 0 20.952779 4.399909 16.354227 133 1 0 19.713405 5.348400 15.479489 134 7 0 22.895322 8.634099 18.497858 135 1 0 22.976061 8.021631 17.699559 136 1 0 23.317509 9.550190 18.491115 137 6 0 12.038903 3.935440 26.316251 138 8 0 11.633753 4.461895 25.289267 139 6 0 11.397711 4.209655 27.671077 140 1 0 10.419167 3.717765 27.708098 141 1 0 11.994849 3.858290 28.518744 142 1 0 11.229006 5.285495 27.767017 143 7 0 12.248524 1.202433 24.321457 144 1 0 11.844956 0.564571 23.626280 145 1 0 12.025104 1.067053 25.296710 146 6 0 10.952706 3.585394 20.782872 147 8 0 10.031505 2.819699 20.509011 148 6 0 10.864244 4.602600 21.907370 149 1 0 10.632300 4.093021 22.845556 150 1 0 11.784887 5.173265 22.053928 151 1 0 10.043376 5.295358 21.690342 152 7 0 10.526164 -1.193117 20.417564 153 1 0 10.707893 -0.868633 19.466902 154 1 0 9.569352 -1.136931 20.745193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0244011 0.0159745 0.0152072 Leave Link 202 at Tue Apr 1 01:48:35 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18649.9919217703 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 01:48:35 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74492 LenP2D= 215079. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.25D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1225 1208 1209 1221 1225 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 01:48:39 2025, MaxMem= 4026531840 cpu: 60.9 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 01:48:39 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.006771 -0.078071 0.014744 Rot= 1.000000 0.000172 -0.000200 -0.000895 Ang= 0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92781434695 Leave Link 401 at Tue Apr 1 01:48:49 2025, MaxMem= 4026531840 cpu: 187.1 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.76174454080 DIIS: error= 3.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.76174454080 IErMin= 1 ErrMin= 3.43D-03 ErrMax= 3.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 1.97D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 GapD= 0.933 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.83D-04 MaxDP=2.25D-02 OVMax= 2.96D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.83D-04 CP: 1.00D+00 E= -4819.79655482764 Delta-E= -0.034810286841 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79655482764 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.97D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: -0.148D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.146D-01 0.101D+01 Gap= 0.003 Goal= None Shift= 0.000 RMSDP=5.52D-04 MaxDP=1.39D-01 DE=-3.48D-02 OVMax= 5.56D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 5.50D-04 CP: 9.98D-01 7.35D-01 E= -4819.29654777209 Delta-E= 0.500007055554 Rises=F Damp=F DIIS: error= 2.34D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79655482764 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 2.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-01 BMatP= 1.08D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.982D+00 0.185D-01 Coeff: 0.000D+00 0.982D+00 0.185D-01 Gap= 0.005 Goal= None Shift= 0.000 RMSDP=3.73D-04 MaxDP=1.03D-01 DE= 5.00D-01 OVMax= 3.53D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-04 CP: 9.99D-01 8.33D-01 4.64D-01 E= -4819.65448757550 Delta-E= -0.357939803413 Rises=F Damp=F DIIS: error= 1.93D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79655482764 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 1.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 1.08D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.955D+00 0.000D+00 0.454D-01 Coeff: 0.000D+00 0.955D+00 0.000D+00 0.454D-01 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=5.47D-02 DE=-3.58D-01 OVMax= 3.16D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.25D-04 CP: 9.99D-01 8.72D-01 4.80D-01 -1.24D-01 E= -4819.67959696115 Delta-E= -0.025109385653 Rises=F Damp=F DIIS: error= 1.55D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79655482764 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 1.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-01 BMatP= 1.08D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.000D+00 0.943D+00 0.000D+00 0.260D-01 0.306D-01 Coeff: 0.000D+00 0.943D+00 0.000D+00 0.260D-01 0.306D-01 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=5.24D-02 DE=-2.51D-02 OVMax= 1.88D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.72D-05 CP: 1.00D+00 9.51D-01 2.04D-01 3.70D-01 3.44D-01 E= -4819.77758493686 Delta-E= -0.097987975711 Rises=F Damp=F DIIS: error= 7.50D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.79655482764 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 7.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-02 BMatP= 1.08D-03 IDIUse=3 WtCom= 1.04D-01 WtEn= 8.96D-01 Coeff-Com: -0.485D-01 0.715D+00-0.117D-02-0.107D+00-0.395D-01 0.482D+00 Coeff-En: 0.000D+00 0.849D+00 0.000D+00 0.000D+00 0.000D+00 0.151D+00 Coeff: -0.502D-02 0.835D+00-0.121D-03-0.111D-01-0.409D-02 0.185D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=3.07D-02 DE=-9.80D-02 OVMax= 1.22D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 2.19D-05 CP: 1.00D+00 1.03D+00 7.75D-02 -1.64D-02 3.36D-01 CP: 3.70D-01 E= -4819.79632282935 Delta-E= -0.018737892489 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -4819.79655482764 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 EnCoef did 100 forward-backward iterations Coeff-Com: -0.402D-01 0.527D+00 0.521D-02-0.311D-01-0.656D-01 0.252D+00 Coeff-Com: 0.352D+00 Coeff-En: 0.000D+00 0.620D+00 0.000D+00 0.411D-03 0.000D+00 0.709D-01 Coeff-En: 0.308D+00 Coeff: -0.397D-01 0.528D+00 0.515D-02-0.307D-01-0.649D-01 0.250D+00 Coeff: 0.352D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=6.09D-05 MaxDP=1.17D-02 DE=-1.87D-02 OVMax= 6.91D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 1.07D+00 1.32D-02 7.48D-02 1.32D-02 CP: 5.18D-01 4.83D-01 E= -4819.79750507628 Delta-E= -0.001182246928 Rises=F Damp=F DIIS: error= 5.68D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79750507628 IErMin= 8 ErrMin= 5.68D-04 ErrMax= 5.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-04 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.68D-03 EnCoef did 4 forward-backward iterations Coeff-Com: -0.174D-01 0.199D+00 0.113D-02 0.346D-03-0.130D-01 0.652D-01 Coeff-Com: 0.282D+00 0.482D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.619D-02 Coeff-En: 0.289D+00 0.705D+00 Coeff: -0.173D-01 0.198D+00 0.113D-02 0.344D-03-0.130D-01 0.649D-01 Coeff: 0.282D+00 0.483D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=4.88D-03 DE=-1.18D-03 OVMax= 2.91D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 7.71D-06 CP: 1.00D+00 1.06D+00 4.59D-02 9.09D-02 1.30D-01 CP: 5.06D-01 4.91D-01 5.04D-01 E= -4819.79777915565 Delta-E= -0.000274079368 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.79777915565 IErMin= 9 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-05 BMatP= 2.54D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 EnCoef did 11 forward-backward iterations Coeff-Com: -0.805D-02 0.838D-01 0.171D-02-0.691D-02-0.690D-02 0.374D-01 Coeff-Com: 0.176D+00 0.392D+00 0.332D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.672D-01 0.330D+00 0.602D+00 Coeff: -0.803D-02 0.836D-01 0.170D-02-0.689D-02-0.688D-02 0.372D-01 Coeff: 0.175D+00 0.392D+00 0.332D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.47D-03 DE=-2.74D-04 OVMax= 1.18D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 3.32D-06 CP: 1.00D+00 1.07D+00 3.46D-02 5.64D-02 1.16D-01 CP: 4.75D-01 5.76D-01 6.59D-01 3.42D-01 E= -4819.79786196789 Delta-E= -0.000082812239 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79786196789 IErMin=10 ErrMin= 6.63D-05 ErrMax= 6.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-06 BMatP= 6.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02 0.131D-01 0.334D-03-0.680D-03-0.117D-02 0.482D-02 Coeff-Com: 0.676D-01 0.167D+00 0.254D+00 0.497D+00 Coeff: -0.179D-02 0.131D-01 0.334D-03-0.680D-03-0.117D-02 0.482D-02 Coeff: 0.676D-01 0.167D+00 0.254D+00 0.497D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=5.49D-04 DE=-8.28D-05 OVMax= 2.60D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 1.07D+00 3.81D-02 6.27D-02 1.25D-01 CP: 4.79D-01 5.76D-01 6.58D-01 5.54D-01 6.81D-01 E= -4819.79786766770 Delta-E= -0.000005699811 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79786766770 IErMin=11 ErrMin= 4.98D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 5.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.814D-02 0.142D-03 0.313D-03-0.156D-02-0.108D-02 Coeff-Com: 0.169D-01 0.518D-01 0.130D+00 0.392D+00 0.420D+00 Coeff: 0.285D-03-0.814D-02 0.142D-03 0.313D-03-0.156D-02-0.108D-02 Coeff: 0.169D-01 0.518D-01 0.130D+00 0.392D+00 0.420D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.92D-04 DE=-5.70D-06 OVMax= 1.15D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 9.40D-07 CP: 1.00D+00 1.07D+00 3.72D-02 6.59D-02 1.20D-01 CP: 4.97D-01 5.83D-01 6.70D-01 5.68D-01 8.86D-01 CP: 6.90D-01 E= -4819.79786984535 Delta-E= -0.000002177654 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79786984535 IErMin=12 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-03-0.956D-02 0.104D-05 0.848D-04-0.193D-03-0.209D-02 Coeff-Com: -0.546D-02 0.266D-02 0.343D-01 0.193D+00 0.323D+00 0.464D+00 Coeff: 0.633D-03-0.956D-02 0.104D-05 0.848D-04-0.193D-03-0.209D-02 Coeff: -0.546D-02 0.266D-02 0.343D-01 0.193D+00 0.323D+00 0.464D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=2.39D-04 DE=-2.18D-06 OVMax= 6.29D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 4.89D-07 CP: 1.00D+00 1.07D+00 3.64D-02 6.44D-02 1.18D-01 CP: 4.95D-01 5.89D-01 6.86D-01 5.89D-01 9.46D-01 CP: 9.51D-01 9.78D-01 E= -4819.79787016921 Delta-E= -0.000000323860 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79787016921 IErMin=12 ErrMin= 1.31D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-03-0.526D-02-0.689D-04 0.406D-03 0.988D-03-0.219D-02 Coeff-Com: -0.102D-01-0.152D-01-0.144D-01 0.412D-01 0.133D+00 0.311D+00 Coeff-Com: 0.560D+00 Coeff: 0.431D-03-0.526D-02-0.689D-04 0.406D-03 0.988D-03-0.219D-02 Coeff: -0.102D-01-0.152D-01-0.144D-01 0.412D-01 0.133D+00 0.311D+00 Coeff: 0.560D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.98D-07 MaxDP=2.02D-04 DE=-3.24D-07 OVMax= 7.16D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 1.07D+00 3.72D-02 6.44D-02 1.21D-01 CP: 4.94D-01 5.88D-01 6.92D-01 6.09D-01 1.03D+00 CP: 1.12D+00 1.26D+00 9.62D-01 E= -4819.79787053459 Delta-E= -0.000000365380 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79787053459 IErMin=14 ErrMin= 6.10D-06 ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.289D-02-0.364D-04-0.341D-03 0.141D-03 0.228D-02 Coeff-Com: -0.499D-02-0.156D-01-0.421D-01-0.117D+00-0.126D+00-0.535D-01 Coeff-Com: 0.406D+00 0.949D+00 Coeff: -0.108D-03 0.289D-02-0.364D-04-0.341D-03 0.141D-03 0.228D-02 Coeff: -0.499D-02-0.156D-01-0.421D-01-0.117D+00-0.126D+00-0.535D-01 Coeff: 0.406D+00 0.949D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.15D-07 MaxDP=3.21D-04 DE=-3.65D-07 OVMax= 6.74D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 1.00D+00 1.07D+00 3.74D-02 6.50D-02 1.21D-01 CP: 4.97D-01 5.91D-01 7.02D-01 6.47D-01 1.15D+00 CP: 1.39D+00 1.71D+00 1.67D+00 1.39D+00 E= -4819.79787068966 Delta-E= -0.000000155065 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.79787068966 IErMin=14 ErrMin= 6.10D-06 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-08 BMatP= 3.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03 0.441D-02-0.104D-04-0.103D-03-0.308D-03 0.140D-02 Coeff-Com: 0.466D-03-0.798D-02-0.350D-01-0.121D+00-0.167D+00-0.137D+00 Coeff-Com: 0.188D+00 0.774D+00 0.499D+00 Coeff: -0.241D-03 0.441D-02-0.104D-04-0.103D-03-0.308D-03 0.140D-02 Coeff: 0.466D-03-0.798D-02-0.350D-01-0.121D+00-0.167D+00-0.137D+00 Coeff: 0.188D+00 0.774D+00 0.499D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=1.80D-04 DE=-1.55D-07 OVMax= 3.13D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.07D+00 3.71D-02 6.53D-02 1.20D-01 CP: 4.99D-01 5.93D-01 7.08D-01 6.58D-01 1.20D+00 CP: 1.52D+00 1.94D+00 1.97D+00 2.04D+00 1.04D+00 E= -4819.79787080773 Delta-E= -0.000000118074 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79787080773 IErMin=14 ErrMin= 6.10D-06 ErrMax= 6.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 3.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03 0.256D-02-0.741D-05 0.885D-04-0.852D-04-0.576D-03 Coeff-Com: 0.326D-02 0.877D-03-0.106D-01-0.473D-01-0.891D-01-0.836D-01 Coeff-Com: -0.403D-02 0.224D+00 0.414D+00 0.591D+00 Coeff: -0.164D-03 0.256D-02-0.741D-05 0.885D-04-0.852D-04-0.576D-03 Coeff: 0.326D-02 0.877D-03-0.106D-01-0.473D-01-0.891D-01-0.836D-01 Coeff: -0.403D-02 0.224D+00 0.414D+00 0.591D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=9.19D-05 DE=-1.18D-07 OVMax= 2.28D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 7.81D-08 CP: 1.00D+00 1.07D+00 3.71D-02 6.52D-02 1.20D-01 CP: 4.99D-01 5.93D-01 7.11D-01 6.66D-01 1.22D+00 CP: 1.60D+00 2.06D+00 2.20D+00 2.36D+00 1.54D+00 CP: 1.09D+00 E= -4819.79787083710 Delta-E= -0.000000029366 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79787083710 IErMin=17 ErrMin= 3.24D-06 ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-04 0.819D-03-0.121D-04 0.121D-03 0.895D-04-0.124D-02 Coeff-Com: 0.275D-02 0.234D-02 0.283D-03-0.622D-02-0.290D-01-0.223D-01 Coeff-Com: -0.538D-01-0.348D-01 0.187D+00 0.393D+00 0.561D+00 Coeff: -0.640D-04 0.819D-03-0.121D-04 0.121D-03 0.895D-04-0.124D-02 Coeff: 0.275D-02 0.234D-02 0.283D-03-0.622D-02-0.290D-01-0.223D-01 Coeff: -0.538D-01-0.348D-01 0.187D+00 0.393D+00 0.561D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=4.55D-05 DE=-2.94D-08 OVMax= 1.19D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 6.20D-08 CP: 1.00D+00 1.07D+00 3.71D-02 6.50D-02 1.21D-01 CP: 4.98D-01 5.93D-01 7.12D-01 6.67D-01 1.23D+00 CP: 1.63D+00 2.11D+00 2.32D+00 2.64D+00 1.80D+00 CP: 1.51D+00 1.01D+00 E= -4819.79787084659 Delta-E= -0.000000009488 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79787084659 IErMin=17 ErrMin= 3.24D-06 ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-09 BMatP= 9.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04-0.408D-03-0.127D-04 0.147D-03 0.797D-04-0.132D-02 Coeff-Com: 0.170D-02 0.175D-02 0.490D-02 0.145D-01 0.102D-01 0.260D-01 Coeff-Com: -0.513D-01-0.136D+00 0.676D-02 0.779D-01 0.551D+00 0.494D+00 Coeff: 0.140D-04-0.408D-03-0.127D-04 0.147D-03 0.797D-04-0.132D-02 Coeff: 0.170D-02 0.175D-02 0.490D-02 0.145D-01 0.102D-01 0.260D-01 Coeff: -0.513D-01-0.136D+00 0.676D-02 0.779D-01 0.551D+00 0.494D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=3.40D-05 DE=-9.49D-09 OVMax= 8.08D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 1.00D+00 1.07D+00 3.71D-02 6.50D-02 1.21D-01 CP: 4.98D-01 5.93D-01 7.12D-01 6.68D-01 1.23D+00 CP: 1.65D+00 2.13D+00 2.38D+00 2.85D+00 2.08D+00 CP: 1.75D+00 1.54D+00 9.97D-01 E= -4819.79787084996 Delta-E= -0.000000003372 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79787084996 IErMin=19 ErrMin= 2.78D-06 ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 7.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-04-0.675D-03-0.103D-04 0.101D-03 0.481D-04-0.889D-03 Coeff-Com: 0.554D-03 0.637D-03 0.385D-02 0.143D-01 0.179D-01 0.401D-01 Coeff-Com: -0.136D-01-0.120D+00-0.719D-01-0.101D+00 0.290D+00 0.329D+00 Coeff-Com: 0.611D+00 Coeff: 0.372D-04-0.675D-03-0.103D-04 0.101D-03 0.481D-04-0.889D-03 Coeff: 0.554D-03 0.637D-03 0.385D-02 0.143D-01 0.179D-01 0.401D-01 Coeff: -0.136D-01-0.120D+00-0.719D-01-0.101D+00 0.290D+00 0.329D+00 Coeff: 0.611D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.74D-08 MaxDP=2.92D-05 DE=-3.37D-09 OVMax= 6.03D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 1.07D+00 3.71D-02 6.51D-02 1.21D-01 CP: 4.98D-01 5.93D-01 7.12D-01 6.68D-01 1.23D+00 CP: 1.66D+00 2.14D+00 2.44D+00 2.97D+00 2.28D+00 CP: 2.01D+00 1.87D+00 1.34D+00 1.15D+00 E= -4819.79787085601 Delta-E= -0.000000006054 Rises=F Damp=F DIIS: error= 9.54D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79787085601 IErMin=20 ErrMin= 9.54D-07 ErrMax= 9.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-10 BMatP= 4.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-04-0.227D-03-0.505D-05 0.144D-04 0.240D-04-0.888D-04 Coeff-Com: -0.446D-03-0.855D-03-0.531D-03 0.475D-03 0.433D-02 0.179D-01 Coeff-Com: 0.258D-01-0.145D-02-0.614D-01-0.174D+00-0.107D+00-0.102D+00 Coeff-Com: 0.549D+00 0.850D+00 Coeff: 0.188D-04-0.227D-03-0.505D-05 0.144D-04 0.240D-04-0.888D-04 Coeff: -0.446D-03-0.855D-03-0.531D-03 0.475D-03 0.433D-02 0.179D-01 Coeff: 0.258D-01-0.145D-02-0.614D-01-0.174D+00-0.107D+00-0.102D+00 Coeff: 0.549D+00 0.850D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.97D-05 DE=-6.05D-09 OVMax= 7.54D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79787085771 Delta-E= -0.000000001699 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79787085771 IErMin=20 ErrMin= 4.16D-07 ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 8.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-06 0.102D-03-0.272D-04-0.388D-05 0.240D-03-0.463D-03 Coeff-Com: -0.992D-03-0.183D-02-0.521D-02-0.360D-02-0.610D-03 0.217D-01 Coeff-Com: 0.506D-01-0.170D-01-0.103D+00-0.202D+00-0.219D+00 0.183D+00 Coeff-Com: 0.644D+00 0.654D+00 Coeff: -0.698D-06 0.102D-03-0.272D-04-0.388D-05 0.240D-03-0.463D-03 Coeff: -0.992D-03-0.183D-02-0.521D-02-0.360D-02-0.610D-03 0.217D-01 Coeff: 0.506D-01-0.170D-01-0.103D+00-0.202D+00-0.219D+00 0.183D+00 Coeff: 0.644D+00 0.654D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.29D-08 MaxDP=1.49D-05 DE=-1.70D-09 OVMax= 4.09D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 6.29D-08 CP: 1.00D+00 E= -4819.79787085920 Delta-E= -0.000000001492 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79787085920 IErMin=20 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.884D-06 0.605D-04-0.150D-05 0.741D-04-0.161D-03-0.390D-03 Coeff-Com: -0.902D-03-0.245D-02-0.230D-02-0.203D-02 0.778D-02 0.241D-01 Coeff-Com: -0.988D-03-0.236D-01-0.101D+00-0.113D+00 0.132D-01 0.230D+00 Coeff-Com: 0.421D+00 0.550D+00 Coeff: -0.884D-06 0.605D-04-0.150D-05 0.741D-04-0.161D-03-0.390D-03 Coeff: -0.902D-03-0.245D-02-0.230D-02-0.203D-02 0.778D-02 0.241D-01 Coeff: -0.988D-03-0.236D-01-0.101D+00-0.113D+00 0.132D-01 0.230D+00 Coeff: 0.421D+00 0.550D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=5.51D-06 DE=-1.49D-09 OVMax= 9.65D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.16D+00 E= -4819.79787085819 Delta-E= 0.000000001015 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79787085920 IErMin=20 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 6.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-05 0.341D-04 0.312D-04-0.406D-04-0.431D-04-0.258D-03 Coeff-Com: -0.838D-03-0.107D-02-0.184D-02 0.393D-03 0.778D-02 0.221D-02 Coeff-Com: 0.160D-01-0.285D-01-0.297D-01-0.479D-01-0.296D-01 0.142D+00 Coeff-Com: 0.425D+00 0.546D+00 Coeff: -0.142D-05 0.341D-04 0.312D-04-0.406D-04-0.431D-04-0.258D-03 Coeff: -0.838D-03-0.107D-02-0.184D-02 0.393D-03 0.778D-02 0.221D-02 Coeff: 0.160D-01-0.285D-01-0.297D-01-0.479D-01-0.296D-01 0.142D+00 Coeff: 0.425D+00 0.546D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=3.05D-06 DE= 1.01D-09 OVMax= 6.62D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 7.61D-09 CP: 1.00D+00 1.29D+00 1.11D+00 E= -4819.79787085946 Delta-E= -0.000000001270 Rises=F Damp=F DIIS: error= 8.22D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79787085946 IErMin=20 ErrMin= 8.22D-08 ErrMax= 8.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-12 BMatP= 1.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-05-0.522D-05 0.296D-04 0.128D-03 0.173D-03 0.490D-03 Coeff-Com: 0.259D-03-0.873D-03-0.356D-02-0.327D-02 0.236D-02 0.258D-01 Coeff-Com: 0.122D-01 0.233D-01-0.487D-01-0.126D+00-0.893D-02 0.233D+00 Coeff-Com: 0.480D+00 0.414D+00 Coeff: -0.389D-05-0.522D-05 0.296D-04 0.128D-03 0.173D-03 0.490D-03 Coeff: 0.259D-03-0.873D-03-0.356D-02-0.327D-02 0.236D-02 0.258D-01 Coeff: 0.122D-01 0.233D-01-0.487D-01-0.126D+00-0.893D-02 0.233D+00 Coeff: 0.480D+00 0.414D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=7.28D-07 DE=-1.27D-09 OVMax= 2.81D-06 SCF Done: E(RB3LYP) = -4819.79787086 A.U. after 24 cycles NFock= 24 Conv=0.49D-08 -V/T= 2.0168 KE= 4.740346966982D+03 PE=-4.866823613021D+04 EE= 2.045809937060D+04 Leave Link 502 at Tue Apr 1 01:58:29 2025, MaxMem= 4026531840 cpu: 10415.5 elap: 579.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 01:58:29 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74492 LenP2D= 215079. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 01:58:30 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 01:58:30 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 01:59:48 2025, MaxMem= 4026531840 cpu: 1406.6 elap: 78.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.63048504D+01 2.50111514D+00-7.30125553D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000488241 0.001095803 -0.000448690 2 1 -0.000261472 -0.000271573 -0.000541011 3 6 -0.000297176 0.000335575 -0.000306474 4 1 -0.000034258 0.000204565 0.000380965 5 6 0.000188608 0.000511121 0.000484578 6 1 0.000299896 0.000084148 -0.000127418 7 1 0.000377100 -0.000163950 -0.000065235 8 6 -0.000149831 0.000934566 0.000405001 9 7 -0.000886647 -0.000421872 0.001434740 10 6 -0.000430526 -0.000520778 -0.000894186 11 1 -0.000049469 -0.000115516 0.000127653 12 7 0.000752111 -0.000927964 0.000878718 13 6 0.000684744 -0.000466261 -0.000646025 14 1 0.000103314 -0.000001036 -0.000043669 15 6 -0.001231559 -0.000169321 0.001277060 16 8 0.000176014 -0.000035383 -0.000693632 17 7 0.000038970 -0.000312415 -0.000615892 18 1 0.000133490 -0.000147323 0.000008699 19 6 0.000406931 0.000289006 -0.000157162 20 1 -0.000129372 0.000081715 0.000054134 21 6 0.000787337 0.000739577 0.000100803 22 1 0.000229363 0.000255357 0.000557455 23 1 0.000064113 -0.000345771 -0.000376856 24 16 -0.000635045 0.000395843 0.000146321 25 6 -0.001030978 0.000971991 -0.000086917 26 8 -0.000013090 0.000332510 0.000808042 27 7 0.000631223 -0.000802973 0.000279103 28 1 0.000294437 -0.000071808 0.000000764 29 6 -0.000352801 -0.000248682 0.000251774 30 1 -0.000152414 -0.000419457 0.000150908 31 6 -0.000106848 -0.000312351 0.000181199 32 1 -0.000051245 0.000180593 0.000048443 33 1 -0.000034026 -0.000140679 0.000164639 34 16 -0.000037174 -0.000020249 0.000368984 35 6 0.002357827 0.000016036 0.000333130 36 8 -0.001779637 -0.000094202 -0.000924213 37 7 -0.000880290 0.001031059 -0.000488922 38 1 -0.000397434 -0.000418971 0.000572060 39 6 0.000205338 -0.000636376 -0.000501231 40 1 -0.000663502 0.000268826 -0.000180399 41 6 0.000402719 0.000491039 0.000782603 42 1 0.000114643 -0.000184908 0.000395574 43 1 -0.000146935 0.000364007 -0.000314053 44 6 -0.001117730 -0.000440540 0.000022207 45 7 0.000308990 0.000679390 0.000511112 46 6 0.000376185 0.000176624 -0.001015779 47 1 -0.000043943 0.000148879 0.000109768 48 7 0.000369526 -0.000109822 0.000456164 49 6 0.000512259 -0.000591365 -0.000054442 50 1 0.000012257 -0.000099026 -0.000063686 51 6 0.000061367 0.001360827 -0.000588913 52 8 -0.000568405 -0.000606079 -0.000585249 53 26 -0.000502005 0.000439459 -0.001064509 54 6 0.000072481 -0.000066093 0.000323878 55 6 0.000027267 0.000054722 -0.000150137 56 6 0.000267035 -0.000337978 0.000076776 57 6 0.000182372 -0.000355403 -0.000426245 58 7 0.000420577 -0.000111783 0.001448854 59 6 0.000522778 0.000040797 -0.000176729 60 6 -0.000106272 -0.000251743 0.000284421 61 6 -0.000286514 -0.001030069 -0.000315413 62 6 -0.000493288 0.000754352 -0.000853141 63 6 -0.000237420 -0.000225646 0.000012013 64 6 0.000019572 0.000666729 0.000319092 65 6 -0.000115829 -0.001881728 -0.000993465 66 6 -0.000563503 0.006485543 0.001621797 67 8 0.000358210 -0.001893494 -0.000339158 68 8 0.000488584 -0.002851467 -0.000616879 69 7 -0.000004132 0.000909185 0.000152981 70 6 0.000412463 -0.000411984 0.000214258 71 6 -0.000370048 -0.000422080 -0.000271810 72 6 0.000149923 0.000721413 -0.001074914 73 6 -0.000805918 -0.000526701 -0.000143156 74 6 -0.000000976 -0.000086430 -0.000011168 75 6 -0.000489397 -0.000645317 0.000650453 76 6 -0.000251099 0.000046798 0.000294187 77 7 -0.000339043 -0.000574483 -0.000782773 78 6 0.000567115 0.000682759 0.000555185 79 6 -0.000619388 -0.000490524 -0.000109041 80 6 0.000529106 0.000680947 0.000284775 81 6 0.000227678 -0.000257164 0.000245708 82 6 0.000225612 -0.000094669 -0.000107345 83 6 -0.000433337 0.000057513 -0.000144550 84 6 0.000089568 -0.000177549 -0.000196587 85 7 0.000160459 -0.000649912 -0.000044986 86 6 -0.000202103 0.000541849 -0.000294334 87 6 0.000300765 0.000183230 0.000047082 88 6 -0.000051423 0.000109687 -0.000463427 89 6 -0.000347476 -0.000019694 0.000546178 90 6 -0.000113349 -0.000010039 0.000149432 91 6 0.000257524 0.000091399 0.000255903 92 6 0.000140431 -0.000152797 0.000219552 93 6 0.000963967 -0.001371060 -0.000994102 94 8 -0.000862711 0.000448371 0.000524966 95 8 -0.000256369 0.000838079 -0.000014682 96 1 -0.000017732 -0.000012392 -0.000018848 97 1 0.000021423 -0.000042028 0.000044848 98 1 0.000057203 0.000021275 0.000017235 99 1 -0.000122321 0.000142199 0.000224024 100 1 -0.000002967 -0.000090501 -0.000057914 101 1 -0.000059928 0.000105736 -0.000261362 102 1 0.000065336 0.000050559 0.000051418 103 1 -0.000007209 0.000098626 -0.000075205 104 1 0.000084733 -0.000031736 -0.000122300 105 1 0.000091093 -0.000063485 -0.000095187 106 1 -0.000128281 0.000027000 0.000016482 107 1 0.000006183 0.000665956 -0.000001397 108 1 -0.000211579 0.000189175 0.000039014 109 1 -0.000037014 -0.000322359 0.000249326 110 1 0.000058711 -0.000016852 0.000212061 111 1 -0.000023071 0.000270056 0.000245224 112 1 -0.000122593 -0.000012534 0.000057424 113 1 -0.000028072 -0.000071520 -0.000098510 114 1 0.000007387 -0.000091117 -0.000063874 115 1 0.000070290 0.000030328 0.000064316 116 1 -0.000502223 0.000000386 -0.000201076 117 1 0.000542122 -0.000344675 0.000060852 118 1 -0.000276663 -0.000149259 0.000039479 119 1 0.000235663 0.000076198 -0.000285881 120 1 0.000196981 0.000082244 0.000191321 121 1 -0.000118299 -0.000032388 -0.000172623 122 1 0.000128571 -0.000180766 0.000033119 123 1 -0.000065786 0.000221477 0.000355947 124 1 0.000078540 0.000034119 -0.000058168 125 1 0.000443352 -0.000175650 0.000033529 126 1 -0.000315855 -0.000011901 0.000176183 127 1 -0.000202684 -0.000018508 -0.000123543 128 6 0.000479741 -0.000714646 -0.000001638 129 8 -0.000376280 0.000634710 -0.000040145 130 6 0.000087162 0.000186893 -0.000323009 131 1 0.000126656 -0.000164093 0.000098961 132 1 -0.000138241 0.000046587 0.000161905 133 1 0.000088778 0.000004319 0.000050296 134 7 0.000740350 -0.000603241 -0.000062188 135 1 -0.000315049 0.000301480 -0.000295500 136 1 -0.000008116 0.000082020 -0.000149936 137 6 0.000428158 0.000494289 -0.000116353 138 8 -0.000090506 -0.000547976 0.000076097 139 6 0.000053786 -0.000160879 0.000052647 140 1 -0.000013477 0.000020645 -0.000023152 141 1 -0.000065217 -0.000019810 0.000041297 142 1 0.000054271 -0.000015437 -0.000011971 143 7 0.000121887 0.000500171 0.000105845 144 1 0.000669107 -0.000653622 0.000638269 145 1 0.000020582 0.000128766 -0.000331775 146 6 0.000234342 0.000036455 -0.001013070 147 8 -0.000288175 0.000053997 0.000215186 148 6 -0.000086966 -0.000283852 0.000405380 149 1 0.000307583 -0.000076616 0.000236288 150 1 0.000141901 0.000192541 -0.000153185 151 1 -0.000028438 -0.000149661 -0.000027183 152 7 -0.000155329 0.000527294 0.000206928 153 1 0.000663945 -0.000639447 -0.000627321 154 1 -0.000324850 -0.000237983 0.000199928 ------------------------------------------------------------------- Cartesian Forces: Max 0.006485543 RMS 0.000562878 Leave Link 716 at Tue Apr 1 01:59:49 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003218807 RMS 0.000622778 Search for a local minimum. Step number 16 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62278D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -5.33D-04 DEPred=-1.41D-03 R= 3.79D-01 Trust test= 3.79D-01 RLast= 5.58D-01 DXMaxT set to 8.41D-02 ITU= 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00152 0.00231 0.00233 0.00246 0.00248 Eigenvalues --- 0.00251 0.00257 0.00265 0.00270 0.00289 Eigenvalues --- 0.00334 0.00381 0.00405 0.00443 0.00463 Eigenvalues --- 0.00487 0.00516 0.00533 0.00589 0.00740 Eigenvalues --- 0.00772 0.00778 0.00779 0.00787 0.00794 Eigenvalues --- 0.00812 0.00872 0.00915 0.00943 0.00957 Eigenvalues --- 0.01020 0.01063 0.01077 0.01088 0.01118 Eigenvalues --- 0.01131 0.01188 0.01217 0.01294 0.01317 Eigenvalues --- 0.01331 0.01350 0.01370 0.01382 0.01398 Eigenvalues --- 0.01412 0.01426 0.01468 0.01511 0.01527 Eigenvalues --- 0.01539 0.01560 0.01574 0.01597 0.01614 Eigenvalues --- 0.01668 0.01728 0.01802 0.01852 0.01862 Eigenvalues --- 0.01895 0.01905 0.01918 0.01931 0.01952 Eigenvalues --- 0.01970 0.01996 0.02002 0.02010 0.02023 Eigenvalues --- 0.02031 0.02039 0.02063 0.02094 0.02101 Eigenvalues --- 0.02103 0.02121 0.02164 0.02179 0.02185 Eigenvalues --- 0.02203 0.02211 0.02222 0.02224 0.02236 Eigenvalues --- 0.02256 0.02277 0.02351 0.02389 0.02404 Eigenvalues --- 0.02509 0.02549 0.02627 0.02780 0.02994 Eigenvalues --- 0.03195 0.03267 0.03429 0.03683 0.03719 Eigenvalues --- 0.03942 0.03985 0.04086 0.04165 0.04209 Eigenvalues --- 0.04242 0.04295 0.04408 0.04559 0.04637 Eigenvalues --- 0.04767 0.04978 0.05053 0.05099 0.05149 Eigenvalues --- 0.05175 0.05269 0.05334 0.05359 0.05373 Eigenvalues --- 0.05391 0.05410 0.05460 0.05510 0.05571 Eigenvalues --- 0.05632 0.05653 0.05671 0.05734 0.05800 Eigenvalues --- 0.05956 0.06086 0.06187 0.06275 0.06357 Eigenvalues --- 0.06854 0.06868 0.06932 0.07054 0.07082 Eigenvalues --- 0.07084 0.07084 0.07183 0.07191 0.07211 Eigenvalues --- 0.07216 0.07248 0.07270 0.07399 0.07440 Eigenvalues --- 0.07503 0.07528 0.07794 0.08512 0.08945 Eigenvalues --- 0.09195 0.09251 0.09452 0.09490 0.09632 Eigenvalues --- 0.09649 0.09713 0.09753 0.10524 0.10895 Eigenvalues --- 0.11315 0.11694 0.12023 0.12398 0.12666 Eigenvalues --- 0.12810 0.12907 0.13036 0.13108 0.13278 Eigenvalues --- 0.13311 0.13979 0.14084 0.14516 0.14979 Eigenvalues --- 0.15610 0.15758 0.15788 0.15909 0.15955 Eigenvalues --- 0.15986 0.15990 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16011 0.16015 Eigenvalues --- 0.16039 0.16050 0.16071 0.16177 0.16382 Eigenvalues --- 0.16689 0.17185 0.17210 0.17288 0.17569 Eigenvalues --- 0.17939 0.18632 0.18921 0.19134 0.19266 Eigenvalues --- 0.19365 0.19423 0.19768 0.19985 0.20293 Eigenvalues --- 0.20904 0.21153 0.21238 0.21627 0.21824 Eigenvalues --- 0.21937 0.22025 0.22061 0.22299 0.22571 Eigenvalues --- 0.22592 0.22693 0.22790 0.22973 0.23219 Eigenvalues --- 0.23326 0.23482 0.23665 0.23711 0.23762 Eigenvalues --- 0.23792 0.23831 0.23913 0.24021 0.24258 Eigenvalues --- 0.24339 0.24494 0.24516 0.24694 0.24719 Eigenvalues --- 0.24899 0.24914 0.24952 0.24959 0.24970 Eigenvalues --- 0.24978 0.24983 0.24985 0.24988 0.24988 Eigenvalues --- 0.24990 0.24993 0.24994 0.24995 0.24995 Eigenvalues --- 0.24997 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25038 0.25109 0.25314 0.25628 Eigenvalues --- 0.26305 0.26781 0.26939 0.27406 0.27644 Eigenvalues --- 0.27753 0.27794 0.28200 0.28325 0.28484 Eigenvalues --- 0.28516 0.28615 0.28717 0.29168 0.29592 Eigenvalues --- 0.29845 0.30334 0.30565 0.30587 0.31251 Eigenvalues --- 0.31384 0.31649 0.32362 0.32395 0.32429 Eigenvalues --- 0.32489 0.32541 0.32792 0.33090 0.33488 Eigenvalues --- 0.33545 0.33621 0.33860 0.33880 0.33901 Eigenvalues --- 0.33911 0.33938 0.33951 0.33960 0.33979 Eigenvalues --- 0.33982 0.33998 0.34061 0.34067 0.34112 Eigenvalues --- 0.34141 0.34147 0.34182 0.34194 0.34195 Eigenvalues --- 0.34195 0.34207 0.34216 0.34230 0.34255 Eigenvalues --- 0.34260 0.34273 0.34281 0.34292 0.34323 Eigenvalues --- 0.34331 0.34375 0.34386 0.34406 0.34412 Eigenvalues --- 0.34419 0.34425 0.34431 0.34446 0.34473 Eigenvalues --- 0.34486 0.34488 0.34504 0.34512 0.34522 Eigenvalues --- 0.34524 0.34528 0.34563 0.34594 0.34615 Eigenvalues --- 0.34625 0.34760 0.34839 0.35202 0.35517 Eigenvalues --- 0.35639 0.35719 0.35725 0.36057 0.36077 Eigenvalues --- 0.36126 0.36260 0.36353 0.36440 0.36670 Eigenvalues --- 0.36727 0.37420 0.37555 0.38245 0.38685 Eigenvalues --- 0.38887 0.39561 0.39751 0.40525 0.41422 Eigenvalues --- 0.42025 0.42155 0.42617 0.43005 0.43795 Eigenvalues --- 0.44454 0.44674 0.44842 0.45007 0.45265 Eigenvalues --- 0.45296 0.45455 0.45626 0.45712 0.45973 Eigenvalues --- 0.45998 0.46035 0.46189 0.46564 0.46940 Eigenvalues --- 0.47483 0.47597 0.48176 0.48546 0.48810 Eigenvalues --- 0.48830 0.48969 0.49216 0.49732 0.50443 Eigenvalues --- 0.50652 0.50756 0.51190 0.51415 0.52118 Eigenvalues --- 0.52619 0.53241 0.53276 0.53662 0.56174 Eigenvalues --- 0.60448 0.61884 0.76652 0.79266 0.80828 Eigenvalues --- 0.83121 0.84954 0.90596 0.91124 0.92048 Eigenvalues --- 0.92949 0.93367 0.93595 0.94491 1.20081 Eigenvalues --- 3.37996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 RFO step: Lambda=-2.10310620D-03. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -5.33D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1518612024D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 2.25D-03 Info= 0 Equed=N FErr= 5.47D-14 BErr= 3.73D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.19511 0.23886 -0.43397 Iteration 1 RMS(Cart)= 0.05133543 RMS(Int)= 0.00135071 Iteration 2 RMS(Cart)= 0.00179658 RMS(Int)= 0.00064644 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00064643 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064643 ITry= 1 IFail=0 DXMaxC= 4.66D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94144 0.00009 0.00076 0.00074 0.00150 1.94294 R2 2.76777 0.00063 -0.00167 0.00146 -0.00021 2.76756 R3 2.59701 -0.00015 -0.00133 -0.00075 -0.00209 2.59492 R4 2.06819 0.00012 -0.00056 0.00008 -0.00048 2.06770 R5 2.94664 0.00137 0.00003 0.00324 0.00327 2.94990 R6 2.90210 -0.00065 0.00000 -0.00181 -0.00181 2.90029 R7 2.07531 0.00030 -0.00012 0.00051 0.00040 2.07571 R8 2.06732 -0.00024 0.00054 -0.00041 0.00013 2.06745 R9 2.82645 0.00134 -0.00073 0.00234 0.00161 2.82807 R10 2.62447 -0.00012 -0.00006 -0.00039 -0.00046 2.62402 R11 2.60512 0.00015 -0.00037 0.00061 0.00025 2.60537 R12 2.50947 0.00037 -0.00004 0.00039 0.00035 2.50982 R13 2.04028 0.00001 -0.00004 0.00005 0.00002 2.04030 R14 2.58515 -0.00054 -0.00029 -0.00050 -0.00079 2.58436 R15 2.59572 0.00061 0.00026 0.00093 0.00120 2.59692 R16 3.73888 0.00009 0.00112 -0.00046 0.00066 3.73954 R17 2.03806 -0.00010 0.00002 -0.00051 -0.00049 2.03757 R18 2.31820 -0.00059 0.00006 -0.00058 -0.00052 2.31768 R19 2.57357 0.00059 -0.00011 0.00057 0.00046 2.57403 R20 1.91565 0.00009 -0.00003 0.00008 0.00005 1.91570 R21 2.76325 -0.00088 0.00033 -0.00095 -0.00062 2.76263 R22 2.60097 -0.00043 0.00017 0.00049 0.00065 2.60163 R23 2.06859 0.00001 0.00010 -0.00001 0.00009 2.06867 R24 2.91317 -0.00003 -0.00040 0.00069 0.00029 2.91345 R25 2.91311 -0.00133 -0.00110 0.00594 0.00484 2.91795 R26 2.06981 -0.00009 0.00003 -0.00042 -0.00039 2.06942 R27 2.06491 0.00041 -0.00034 0.00095 0.00060 2.06551 R28 3.47022 -0.00217 0.00059 0.00288 0.00348 3.47370 R29 3.57430 -0.00111 0.00241 -0.00183 0.00058 3.57488 R30 2.33263 -0.00069 0.00069 0.00041 0.00110 2.33373 R31 2.54390 -0.00043 -0.00132 0.00214 0.00082 2.54472 R32 1.91026 0.00015 -0.00035 -0.00013 -0.00048 1.90978 R33 2.74448 -0.00081 -0.00008 -0.00325 -0.00333 2.74115 R34 2.58211 -0.00041 -0.00007 -0.00048 -0.00055 2.58156 R35 2.07005 -0.00005 -0.00007 -0.00010 -0.00018 2.06987 R36 2.91075 -0.00061 0.00158 -0.00392 -0.00231 2.90844 R37 2.92180 -0.00165 0.00237 -0.00850 -0.00611 2.91570 R38 2.06748 -0.00006 0.00012 -0.00004 0.00008 2.06755 R39 2.06571 -0.00006 -0.00007 -0.00011 -0.00018 2.06553 R40 3.48423 0.00046 0.00075 -0.00308 -0.00230 3.48193 R41 3.56248 -0.00013 0.00092 -0.00190 -0.00095 3.56152 R42 2.33527 0.00138 0.00004 0.00131 0.00135 2.33662 R43 2.55782 -0.00124 0.00004 -0.00199 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0.00020 0.00083 0.00195 0.00278 -3.12376 D319 0.01367 0.00102 0.00073 0.00498 0.00571 0.01938 D320 -0.66568 -0.00032 0.00689 -0.00189 0.00500 -0.66068 D321 1.41861 -0.00032 0.00717 -0.00171 0.00546 1.42407 D322 -2.75093 -0.00040 0.00732 -0.00250 0.00482 -2.74611 D323 2.45871 0.00044 0.00045 0.01229 0.01275 2.47145 D324 -1.74019 0.00044 0.00074 0.01247 0.01321 -1.72697 D325 0.37346 0.00035 0.00089 0.01168 0.01257 0.38603 D326 -3.13828 -0.00050 0.00348 -0.00159 0.00184 -3.13643 D327 0.00429 -0.00139 0.00568 -0.01743 -0.01176 -0.00747 D328 0.00463 -0.00127 0.00358 -0.00448 -0.00092 0.00371 D329 -3.13599 -0.00216 0.00579 -0.02032 -0.01452 3.13267 D330 -1.12043 0.00091 0.00014 -0.01472 -0.01457 -1.13500 D331 1.01382 -0.00062 -0.00131 -0.01354 -0.01485 0.99897 D332 3.12840 -0.00095 -0.00042 -0.01269 -0.01310 3.11530 D333 2.01954 0.00186 0.00002 -0.01117 -0.01116 2.00839 D334 -2.12939 0.00034 -0.00144 -0.00999 -0.01143 -2.14083 D335 -0.01481 0.00001 -0.00055 -0.00913 -0.00968 -0.02449 D336 1.10904 0.00068 -0.00085 0.00136 0.00051 1.10955 D337 -3.09344 0.00057 -0.00029 0.00045 0.00016 -3.09328 D338 -1.00797 0.00064 -0.00080 0.00091 0.00011 -1.00787 D339 -1.07571 -0.00043 0.00043 0.00063 0.00106 -1.07465 D340 1.00499 -0.00054 0.00099 -0.00028 0.00071 1.00570 D341 3.09046 -0.00047 0.00048 0.00018 0.00066 3.09112 D342 3.07144 -0.00010 -0.00090 0.00046 -0.00044 3.07100 D343 -1.13104 -0.00021 -0.00034 -0.00045 -0.00079 -1.13183 D344 0.95443 -0.00014 -0.00085 0.00001 -0.00084 0.95359 D345 0.01271 0.00085 0.00142 -0.00004 0.00138 0.01409 D346 -3.13121 0.00063 -0.00158 0.00098 -0.00058 -3.13179 D347 3.13903 0.00097 0.00055 0.00269 0.00323 -3.14092 D348 -0.00489 0.00075 -0.00245 0.00371 0.00127 -0.00362 D349 0.01365 -0.00007 0.00195 0.00100 0.00295 0.01660 D350 3.13968 -0.00046 -0.00004 0.00166 0.00160 3.14127 D351 -3.11286 -0.00019 0.00280 -0.00165 0.00115 -3.11171 D352 0.01316 -0.00057 0.00081 -0.00100 -0.00020 0.01296 D353 3.13378 -0.00087 0.00024 -0.00412 -0.00386 3.12992 D354 -0.04892 -0.00047 -0.00330 0.00338 0.00009 -0.04883 D355 -0.00550 -0.00066 0.00320 -0.00514 -0.00193 -0.00743 D356 3.09498 -0.00026 -0.00034 0.00236 0.00202 3.09701 D357 0.01280 0.00029 -0.00252 0.00421 0.00167 0.01447 D358 -3.12736 0.00029 -0.00077 0.00248 0.00169 -3.12567 D359 -3.08433 -0.00018 0.00134 -0.00401 -0.00267 -3.08700 D360 0.05870 -0.00018 0.00309 -0.00575 -0.00266 0.05604 D361 -0.89195 -0.00023 0.00557 -0.00134 0.00424 -0.88771 D362 1.19191 -0.00020 0.00550 -0.00139 0.00412 1.19603 D363 -2.98245 -0.00036 0.00578 -0.00343 0.00236 -2.98010 D364 2.19813 0.00030 0.00111 0.00814 0.00924 2.20737 D365 -2.00119 0.00033 0.00104 0.00808 0.00912 -1.99207 D366 0.10762 0.00017 0.00132 0.00604 0.00736 0.11498 D367 3.10931 -0.00022 -0.00082 -0.00160 -0.00241 3.10690 D368 -0.01673 0.00017 0.00116 -0.00218 -0.00099 -0.01772 D369 -0.03362 -0.00023 -0.00246 -0.00001 -0.00244 -0.03606 D370 3.12353 0.00016 -0.00048 -0.00059 -0.00102 3.12251 D371 -1.11570 -0.00132 0.00076 -0.00629 -0.00551 -1.12120 D372 1.04091 -0.00105 0.00128 -0.01451 -0.01322 1.02769 D373 3.13374 -0.00098 -0.00026 -0.00899 -0.00923 3.12452 D374 2.02757 -0.00132 0.00281 -0.00829 -0.00548 2.02209 D375 -2.09902 -0.00105 0.00332 -0.01652 -0.01319 -2.11221 D376 -0.00618 -0.00098 0.00179 -0.01099 -0.00920 -0.01538 D377 1.16961 0.00037 0.00502 -0.00085 0.00416 1.17377 D378 -3.01554 0.00024 0.00645 -0.00249 0.00394 -3.01160 D379 -0.93720 0.00046 0.00419 0.00098 0.00515 -0.93206 D380 -1.04727 -0.00008 0.00427 0.00711 0.01140 -1.03586 D381 1.05077 -0.00021 0.00569 0.00547 0.01118 1.06196 D382 3.12911 0.00001 0.00343 0.00894 0.01239 3.14150 D383 3.12409 -0.00025 0.00530 0.00197 0.00727 3.13136 D384 -1.06106 -0.00038 0.00673 0.00033 0.00705 -1.05400 D385 1.01728 -0.00016 0.00447 0.00379 0.00826 1.02554 D386 0.01511 -0.00011 0.00049 -0.00264 -0.00217 0.01294 D387 3.12618 0.00003 -0.00064 -0.00078 -0.00143 3.12475 D388 -3.10579 -0.00016 0.00105 -0.00181 -0.00077 -3.10656 D389 0.00529 -0.00003 -0.00007 0.00005 -0.00003 0.00526 D390 0.01384 -0.00014 0.00096 -0.00122 -0.00025 0.01359 D391 -3.11921 -0.00010 0.00042 -0.00033 0.00009 -3.11912 D392 3.13443 -0.00009 0.00043 -0.00205 -0.00161 3.13282 D393 0.00137 -0.00005 -0.00011 -0.00116 -0.00127 0.00010 D394 3.10128 0.00022 -0.00087 0.00298 0.00212 3.10340 D395 -0.03407 0.00012 -0.00010 0.00056 0.00047 -0.03360 D396 -0.01026 0.00009 0.00024 0.00113 0.00137 -0.00889 D397 3.13758 -0.00001 0.00101 -0.00130 -0.00029 3.13730 D398 0.01035 -0.00011 -0.00029 -0.00171 -0.00200 0.00835 D399 -3.12272 -0.00018 0.00045 -0.00337 -0.00291 -3.12562 D400 -3.13779 -0.00000 -0.00110 0.00083 -0.00027 -3.13806 D401 0.01232 -0.00007 -0.00035 -0.00083 -0.00117 0.01115 D402 -1.08094 0.00005 -0.00332 -0.00179 -0.00511 -1.08605 D403 1.01445 0.00007 -0.00335 -0.00141 -0.00476 1.00969 D404 3.11385 0.00002 -0.00313 -0.00212 -0.00526 3.10859 D405 2.06830 -0.00008 -0.00238 -0.00476 -0.00714 2.06116 D406 -2.11950 -0.00006 -0.00241 -0.00437 -0.00678 -2.12628 D407 -0.02010 -0.00012 -0.00219 -0.00509 -0.00728 -0.02738 D408 -3.14075 0.00015 -0.00029 0.00278 0.00248 -3.13827 D409 -0.00775 0.00011 0.00026 0.00188 0.00214 -0.00561 D410 -0.00725 0.00021 -0.00098 0.00434 0.00336 -0.00390 D411 3.12575 0.00017 -0.00043 0.00344 0.00301 3.12876 D412 -1.79476 0.00025 -0.00433 0.00556 0.00124 -1.79352 D413 0.36551 -0.00005 -0.00043 0.00075 0.00033 0.36584 D414 2.40211 0.00001 0.00043 0.00043 0.00086 2.40297 D415 1.35688 0.00017 -0.00346 0.00362 0.00016 1.35704 D416 -2.76603 -0.00013 0.00044 -0.00119 -0.00075 -2.76678 D417 -0.72943 -0.00007 0.00130 -0.00151 -0.00022 -0.72965 D418 -1.95821 -0.00003 -0.00185 0.00261 0.00075 -1.95746 D419 0.15703 0.00009 -0.00638 0.00420 -0.00218 0.15485 D420 2.20054 0.00001 -0.00549 0.00400 -0.00149 2.19905 D421 2.17749 0.00008 -0.00598 0.00691 0.00092 2.17841 D422 -1.99046 0.00020 -0.01051 0.00850 -0.00201 -1.99247 D423 0.05305 0.00012 -0.00962 0.00831 -0.00131 0.05173 D424 0.15956 0.00014 -0.00641 0.00766 0.00125 0.16082 D425 2.27480 0.00025 -0.01094 0.00925 -0.00168 2.27312 D426 -1.96488 0.00017 -0.01005 0.00906 -0.00098 -1.96586 D427 0.22474 0.00063 0.02067 0.05654 0.07721 0.30194 D428 -2.92355 -0.00007 -0.00200 0.03272 0.03074 -2.89281 D429 -1.92829 0.00054 0.02386 0.05533 0.07916 -1.84913 D430 1.20662 -0.00016 0.00119 0.03151 0.03269 1.23931 D431 2.37607 0.00072 0.02314 0.05663 0.07976 2.45583 D432 -0.77221 0.00002 0.00047 0.03281 0.03329 -0.73892 D433 -1.38407 0.00028 0.01321 0.02427 0.03748 -1.34658 D434 0.71215 0.00022 0.01138 0.02229 0.03367 0.74583 D435 2.83065 0.00009 0.01262 0.02237 0.03499 2.86564 D436 1.72239 0.00012 0.01507 0.02043 0.03550 1.75789 D437 -2.46457 0.00006 0.01324 0.01845 0.03169 -2.43288 D438 -0.34607 -0.00007 0.01449 0.01852 0.03301 -0.31307 D439 -1.83977 0.00006 -0.00383 -0.00412 -0.00795 -1.84772 D440 0.27348 0.00007 -0.00375 -0.00410 -0.00786 0.26563 D441 2.40358 0.00008 -0.00379 -0.00369 -0.00748 2.39610 D442 1.25859 -0.00016 -0.00340 -0.00803 -0.01143 1.24716 D443 -2.91134 -0.00015 -0.00332 -0.00802 -0.01133 -2.92267 D444 -0.78124 -0.00013 -0.00335 -0.00760 -0.01096 -0.79220 D445 -2.16644 0.00049 0.01125 0.02890 0.04016 -2.12629 D446 -0.05895 0.00043 0.01221 0.02897 0.04118 -0.01778 D447 2.06416 0.00033 0.01102 0.02695 0.03797 2.10214 D448 0.98425 0.00006 0.01417 0.02870 0.04287 1.02712 D449 3.09173 0.00001 0.01513 0.02877 0.04389 3.13562 D450 -1.06834 -0.00009 0.01394 0.02675 0.04069 -1.02765 Item Value Threshold Converged? Maximum Force 0.003219 0.002500 NO RMS Force 0.000623 0.001667 YES Maximum Displacement 0.465740 0.010000 NO RMS Displacement 0.051710 0.006667 NO Predicted change in Energy=-1.326929D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 01:59:49 2025, MaxMem= 4026531840 cpu: 7.0 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.559227 6.328222 18.087632 2 1 0 21.982700 5.392806 18.140364 3 6 0 21.344824 6.941888 19.399994 4 1 0 20.270441 7.081348 19.553243 5 6 0 21.902704 6.012994 20.523700 6 1 0 22.999323 6.075501 20.517072 7 1 0 21.558143 6.423533 21.477469 8 6 0 21.473433 4.589759 20.351107 9 7 0 22.029663 3.809400 19.346233 10 6 0 21.349302 2.670408 19.407530 11 1 0 21.540452 1.824851 18.763943 12 7 0 20.395951 2.638622 20.387530 13 6 0 20.480939 3.873112 20.985291 14 1 0 19.841368 4.153733 21.806749 15 6 0 21.973437 8.334456 19.545302 16 8 0 21.680258 9.073148 20.479428 17 7 0 13.053713 3.067876 26.288537 18 1 0 13.523945 2.940997 27.177615 19 6 0 13.896873 2.859992 25.112493 20 1 0 14.230833 3.820328 24.706804 21 6 0 15.115165 1.997976 25.499309 22 1 0 14.775469 1.046246 25.921255 23 1 0 15.695642 1.769537 24.601780 24 16 0 16.258425 2.754372 26.723976 25 6 0 13.175493 2.147073 23.948173 26 8 0 13.562838 2.358658 22.794780 27 7 0 12.145970 3.552194 20.104854 28 1 0 12.864460 4.236065 20.298326 29 6 0 12.292205 2.738908 18.912676 30 1 0 11.450891 2.919015 18.234816 31 6 0 13.626231 3.039010 18.206223 32 1 0 14.456730 2.724313 18.845206 33 1 0 13.664626 2.458321 17.280996 34 16 0 13.843892 4.834145 17.852476 35 6 0 12.248939 1.225382 19.209272 36 8 0 11.779006 0.446629 18.371655 37 7 0 12.813790 0.832326 20.373631 38 1 0 13.054366 1.518165 21.091593 39 6 0 12.862884 -0.580784 20.753237 40 1 0 13.025463 -1.153663 19.836127 41 6 0 14.006170 -0.881429 21.736806 42 1 0 13.869703 -0.285169 22.642819 43 1 0 13.901797 -1.934110 22.028940 44 6 0 15.373528 -0.655434 21.171117 45 7 0 15.954200 -1.537293 20.275026 46 6 0 17.137924 -1.006466 20.028407 47 1 0 17.875826 -1.451778 19.377235 48 7 0 17.398518 0.157964 20.732253 49 6 0 16.254963 0.374641 21.447745 50 1 0 16.126316 1.232550 22.087584 51 6 0 11.483368 -0.939290 21.342791 52 8 0 11.234894 -0.907350 22.553180 53 26 0 19.000844 1.264902 20.674827 54 6 0 20.728232 -1.018393 18.812291 55 6 0 20.339933 0.066054 23.516137 56 6 0 17.224626 3.611343 22.493656 57 6 0 17.651353 2.559429 17.797064 58 7 0 20.264603 -0.153009 21.069509 59 6 0 20.900332 -1.013712 20.188913 60 6 0 21.772828 -1.940141 20.901941 61 6 0 21.661862 -1.620399 22.232626 62 6 0 20.724735 -0.520328 22.324444 63 6 0 22.333588 -2.281794 23.396255 64 6 0 22.639913 -2.987046 20.266783 65 6 0 24.109658 -2.514948 20.021771 66 6 0 25.169650 -3.151974 20.959792 67 8 0 26.348751 -3.093726 20.520074 68 8 0 24.801805 -3.856362 21.935116 69 7 0 18.810367 1.750470 22.634973 70 6 0 19.441137 1.122480 23.667132 71 6 0 19.060795 1.694592 24.941470 72 6 0 18.177780 2.710899 24.654210 73 6 0 18.028267 2.727350 23.205630 74 6 0 19.561361 1.216264 26.273768 75 6 0 17.475667 3.650846 25.586717 76 6 0 18.402934 4.476226 26.490779 77 7 0 17.690336 2.818761 20.227726 78 6 0 17.068553 3.652913 21.108588 79 6 0 16.221247 4.601084 20.417938 80 6 0 16.353606 4.323792 19.075831 81 6 0 17.271179 3.190845 18.987644 82 6 0 15.359337 5.617810 21.110374 83 6 0 15.720608 5.001736 17.895579 84 6 0 16.036539 6.501183 17.771033 85 7 0 19.143659 0.827383 18.687010 86 6 0 18.502442 1.476188 17.657835 87 6 0 18.874336 0.888439 16.379013 88 6 0 19.760141 -0.119356 16.650281 89 6 0 19.905324 -0.135961 18.105388 90 6 0 18.359667 1.343772 15.045835 91 6 0 20.471683 -1.038236 15.700168 92 6 0 19.886125 -2.474491 15.603814 93 6 0 20.823040 -3.585803 16.180841 94 8 0 21.762776 -3.231140 16.945694 95 8 0 20.502252 -4.755507 15.863622 96 1 0 17.270996 1.220281 14.966273 97 1 0 18.577380 2.404800 14.860521 98 1 0 18.812880 0.766161 14.234941 99 1 0 14.743677 5.137884 21.883650 100 1 0 15.956640 6.394336 21.607841 101 1 0 14.686302 6.116108 20.408782 102 1 0 19.655313 0.124574 26.291806 103 1 0 20.553275 1.626417 26.510879 104 1 0 18.877318 1.496171 27.079148 105 1 0 22.673605 -1.545331 24.136199 106 1 0 21.642961 -2.964027 23.915398 107 1 0 23.201942 -2.863479 23.058751 108 1 0 18.931997 -2.548120 16.141117 109 1 0 19.661258 -2.732186 14.562169 110 1 0 15.707363 7.060881 18.651007 111 1 0 17.116785 6.644909 17.657385 112 1 0 15.542325 6.927084 16.889525 113 1 0 18.999952 3.841937 27.151861 114 1 0 19.093747 5.051065 25.864599 115 1 0 17.828116 5.176204 27.108047 116 1 0 24.399346 -2.735753 18.988777 117 1 0 24.190040 -1.425665 20.131370 118 1 0 20.483820 -0.572773 14.706764 119 1 0 21.514514 -1.154388 16.016128 120 1 0 22.678833 -3.865095 20.918418 121 1 0 22.215489 -3.300144 19.307579 122 1 0 17.237965 2.951846 16.874912 123 1 0 16.659165 4.343938 23.058073 124 1 0 20.786012 -0.338694 24.417423 125 1 0 21.261202 -1.769353 18.226797 126 1 0 16.069273 4.522624 16.978865 127 1 0 16.865588 4.352521 25.013425 128 6 0 20.633710 6.518697 17.091268 129 8 0 19.789612 7.410805 17.120829 130 6 0 20.769736 5.561223 15.913446 131 1 0 21.603354 5.869206 15.269731 132 1 0 20.962464 4.535254 16.244604 133 1 0 19.850120 5.594859 15.325690 134 7 0 22.917201 8.644623 18.613385 135 1 0 23.043993 8.039102 17.815626 136 1 0 23.337705 9.561253 18.636242 137 6 0 12.026078 3.983639 26.261957 138 8 0 11.623812 4.495806 25.226553 139 6 0 11.375785 4.271323 27.609394 140 1 0 10.394569 3.784618 27.641648 141 1 0 11.964036 3.923479 28.464696 142 1 0 11.211518 5.348671 27.695894 143 7 0 12.225876 1.254656 24.287554 144 1 0 11.816279 0.616600 23.594537 145 1 0 11.974205 1.147240 25.259295 146 6 0 10.980769 3.569560 20.817768 147 8 0 10.044000 2.822640 20.545512 148 6 0 10.921253 4.579961 21.950043 149 1 0 10.731380 4.065953 22.895126 150 1 0 11.839939 5.162162 22.063199 151 1 0 10.085158 5.263643 21.765620 152 7 0 10.563038 -1.302656 20.410050 153 1 0 10.745595 -0.991827 19.454468 154 1 0 9.599212 -1.293293 20.722011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243336 0.0160044 0.0151619 Leave Link 202 at Tue Apr 1 01:59:49 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18644.6696379530 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 01:59:49 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74450 LenP2D= 214903. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.25D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1228 1214 1226 1227 1228 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 01:59:53 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 01:59:53 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.022344 -0.001937 0.014529 Rot= 1.000000 0.000038 -0.000229 0.000109 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92600990526 Leave Link 401 at Tue Apr 1 02:00:03 2025, MaxMem= 4026531840 cpu: 183.5 elap: 10.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.75665857122 DIIS: error= 6.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.75665857122 IErMin= 1 ErrMin= 6.65D-03 ErrMax= 6.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 GapD= 0.933 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.17D-04 MaxDP=3.18D-02 OVMax= 6.39D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.17D-04 CP: 1.00D+00 E= -4819.79194156332 Delta-E= -0.035282992103 Rises=F Damp=F DIIS: error= 2.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79194156332 IErMin= 2 ErrMin= 2.40D-03 ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-03 BMatP= 2.12D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: 0.542D-01 0.946D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.529D-01 0.947D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.25D-04 MaxDP=9.04D-02 DE=-3.53D-02 OVMax= 3.10D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.22D-04 CP: 9.99D-01 7.77D-01 E= -4819.68192676112 Delta-E= 0.110014802198 Rises=F Damp=F DIIS: error= 1.40D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79194156332 IErMin= 2 ErrMin= 2.40D-03 ErrMax= 1.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-01 BMatP= 2.44D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.920D+00 0.803D-01 Coeff: 0.000D+00 0.920D+00 0.803D-01 Gap= 0.005 Goal= None Shift= 0.000 RMSDP=3.32D-04 MaxDP=1.08D-01 DE= 1.10D-01 OVMax= 3.52D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.58D-04 CP: 9.99D-01 8.13D-01 3.49D-01 E= -4819.74380044910 Delta-E= -0.061873687973 Rises=F Damp=F DIIS: error= 7.85D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79194156332 IErMin= 2 ErrMin= 2.40D-03 ErrMax= 7.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-02 BMatP= 2.44D-03 IDIUse=3 WtCom= 1.01D-01 WtEn= 8.99D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.336D-01 0.834D+00 0.951D-01 0.105D+00 Coeff-En: 0.000D+00 0.857D+00 0.746D-01 0.679D-01 Coeff: -0.341D-02 0.855D+00 0.767D-01 0.717D-01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.63D-04 MaxDP=4.81D-02 DE=-6.19D-02 OVMax= 3.04D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 7.13D-05 CP: 9.99D-01 8.72D-01 5.54D-01 5.26D-02 E= -4819.77530694794 Delta-E= -0.031506498839 Rises=F Damp=F DIIS: error= 5.74D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79194156332 IErMin= 2 ErrMin= 2.40D-03 ErrMax= 5.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-02 BMatP= 2.44D-03 IDIUse=3 WtCom= 1.17D-01 WtEn= 8.83D-01 EnCoef did 1 forward-backward iterations Coeff-Com: -0.438D-01 0.712D+00-0.301D-02 0.683D-01 0.266D+00 Coeff-En: 0.000D+00 0.741D+00 0.000D+00 0.386D-01 0.221D+00 Coeff: -0.511D-02 0.737D+00-0.351D-03 0.421D-01 0.226D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=3.07D-02 DE=-3.15D-02 OVMax= 2.05D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 4.77D-05 CP: 1.00D+00 9.61D-01 9.63D-02 4.70D-01 -1.56D-01 E= -4819.78584339199 Delta-E= -0.010536444057 Rises=F Damp=F DIIS: error= 3.63D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.79194156332 IErMin= 2 ErrMin= 2.40D-03 ErrMax= 3.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-03 BMatP= 2.44D-03 IDIUse=3 WtCom= 1.42D-01 WtEn= 8.58D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.379D-01 0.500D+00-0.516D-01-0.763D-01 0.341D+00 0.325D+00 Coeff-En: 0.000D+00 0.629D+00 0.823D-03 0.000D+00 0.207D+00 0.163D+00 Coeff: -0.539D-02 0.611D+00-0.664D-02-0.109D-01 0.226D+00 0.186D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=2.14D-02 DE=-1.05D-02 OVMax= 1.49D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 1.00D+00 1.74D-01 2.18D-02 4.53D-01 CP: 3.65D-01 E= -4819.79428944920 Delta-E= -0.008446057211 Rises=F Damp=F DIIS: error= 9.15D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.79428944920 IErMin= 7 ErrMin= 9.15D-04 ErrMax= 9.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-04 BMatP= 2.44D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03 EnCoef did 1 forward-backward iterations Coeff-Com: -0.252D-01 0.296D+00 0.103D-02 0.204D-01 0.239D-01 0.968D-01 Coeff-Com: 0.588D+00 Coeff-En: 0.000D+00 0.141D+00 0.000D+00 0.000D+00 0.000D+00 0.123D+00 Coeff-En: 0.736D+00 Coeff: -0.250D-01 0.294D+00 0.102D-02 0.202D-01 0.236D-01 0.971D-01 Coeff: 0.589D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=6.02D-03 DE=-8.45D-03 OVMax= 4.15D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 1.01D+00 1.53D-01 1.40D-01 2.62D-01 CP: 3.47D-01 4.21D-01 E= -4819.79457431263 Delta-E= -0.000284863425 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79457431263 IErMin= 7 ErrMin= 9.15D-04 ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-04 BMatP= 5.65D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03 EnCoef did 4 forward-backward iterations Coeff-Com: -0.112D-01 0.116D+00-0.212D-02 0.467D-02-0.499D-01 0.525D-01 Coeff-Com: 0.572D+00 0.318D+00 Coeff-En: 0.000D+00 0.905D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.334D+00 0.576D+00 Coeff: -0.111D-01 0.116D+00-0.210D-02 0.463D-02-0.494D-01 0.520D-01 Coeff: 0.570D+00 0.320D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=3.35D-03 DE=-2.85D-04 OVMax= 1.53D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 4.77D-06 CP: 1.00D+00 1.02D+00 1.29D-01 1.01D-01 2.92D-01 CP: 4.27D-01 7.62D-01 4.54D-01 E= -4819.79491197818 Delta-E= -0.000337665555 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.79491197818 IErMin= 9 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-06 BMatP= 2.77D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.381D-02 0.338D-01 0.505D-02 0.647D-02-0.596D-01 0.800D-04 Coeff-Com: 0.331D+00 0.175D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.381D-02 0.338D-01 0.504D-02 0.646D-02-0.595D-01 0.799D-04 Coeff: 0.330D+00 0.175D+00 0.513D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=4.16D-04 DE=-3.38D-04 OVMax= 1.52D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.02D+00 1.28D-01 9.82D-02 2.86D-01 CP: 4.30D-01 8.00D-01 5.25D-01 7.77D-01 E= -4819.79491785769 Delta-E= -0.000005879501 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79491785769 IErMin=10 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-06 BMatP= 9.25D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.756D-03 0.220D-02 0.683D-02 0.539D-02-0.442D-01-0.177D-01 Coeff-Com: 0.153D+00 0.451D-01 0.403D+00 0.447D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.177D+00 0.823D+00 Coeff: -0.755D-03 0.219D-02 0.683D-02 0.538D-02-0.442D-01-0.176D-01 Coeff: 0.152D+00 0.451D-01 0.403D+00 0.448D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=4.30D-04 DE=-5.88D-06 OVMax= 1.48D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.02D+00 1.32D-01 9.61D-02 2.93D-01 CP: 4.28D-01 8.33D-01 5.49D-01 9.98D-01 6.36D-01 E= -4819.79491880249 Delta-E= -0.000000944801 Rises=F Damp=F DIIS: error= 8.92D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79491880249 IErMin=11 ErrMin= 8.92D-05 ErrMax= 8.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-06 BMatP= 4.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03-0.125D-02 0.432D-02 0.215D-02-0.259D-01-0.129D-01 Coeff-Com: 0.619D-01-0.218D-01 0.212D+00 0.372D+00 0.410D+00 Coeff: -0.152D-03-0.125D-02 0.432D-02 0.215D-02-0.259D-01-0.129D-01 Coeff: 0.619D-01-0.218D-01 0.212D+00 0.372D+00 0.410D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.63D-04 DE=-9.45D-07 OVMax= 1.69D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 6.78D-07 CP: 1.00D+00 1.02D+00 1.29D-01 9.23D-02 2.92D-01 CP: 4.34D-01 8.62D-01 5.41D-01 1.08D+00 8.94D-01 CP: 9.14D-01 E= -4819.79492341600 Delta-E= -0.000004613517 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79492341600 IErMin=12 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-07 BMatP= 3.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.188D-02 0.210D-02 0.143D-02-0.123D-01-0.750D-02 Coeff-Com: 0.932D-02-0.451D-01 0.397D-01 0.177D+00 0.286D+00 0.551D+00 Coeff: 0.116D-03-0.188D-02 0.210D-02 0.143D-02-0.123D-01-0.750D-02 Coeff: 0.932D-02-0.451D-01 0.397D-01 0.177D+00 0.286D+00 0.551D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.51D-07 MaxDP=1.39D-04 DE=-4.61D-06 OVMax= 5.27D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.58D-07 CP: 1.00D+00 1.02D+00 1.28D-01 9.09D-02 2.94D-01 CP: 4.35D-01 8.82D-01 5.47D-01 1.16D+00 1.01D+00 CP: 1.23D+00 9.68D-01 E= -4819.79492415333 Delta-E= -0.000000737324 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79492415333 IErMin=13 ErrMin= 2.75D-05 ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 7.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.770D-03 0.458D-03 0.107D-02-0.324D-02-0.144D-02 Coeff-Com: -0.109D-01-0.329D-01-0.430D-01 0.121D-01 0.334D-01 0.430D+00 Coeff-Com: 0.615D+00 Coeff: 0.135D-03-0.770D-03 0.458D-03 0.107D-02-0.324D-02-0.144D-02 Coeff: -0.109D-01-0.329D-01-0.430D-01 0.121D-01 0.334D-01 0.430D+00 Coeff: 0.615D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.32D-07 MaxDP=1.55D-04 DE=-7.37D-07 OVMax= 6.33D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 1.02D+00 1.27D-01 9.05D-02 2.92D-01 CP: 4.40D-01 8.97D-01 5.54D-01 1.24D+00 1.16D+00 CP: 1.46D+00 1.43D+00 1.19D+00 E= -4819.79492463172 Delta-E= -0.000000478387 Rises=F Damp=F DIIS: error= 5.42D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79492463172 IErMin=14 ErrMin= 5.42D-06 ErrMax= 5.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-04-0.280D-03-0.107D-04 0.421D-03-0.241D-05 0.107D-02 Coeff-Com: -0.969D-02-0.129D-01-0.346D-01-0.267D-01-0.443D-01 0.151D+00 Coeff-Com: 0.446D+00 0.529D+00 Coeff: 0.848D-04-0.280D-03-0.107D-04 0.421D-03-0.241D-05 0.107D-02 Coeff: -0.969D-02-0.129D-01-0.346D-01-0.267D-01-0.443D-01 0.151D+00 Coeff: 0.446D+00 0.529D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=9.33D-05 DE=-4.78D-07 OVMax= 3.49D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.02D+00 1.27D-01 9.12D-02 2.91D-01 CP: 4.42D-01 9.00D-01 5.61D-01 1.28D+00 1.21D+00 CP: 1.60D+00 1.60D+00 1.62D+00 1.25D+00 E= -4819.79492470378 Delta-E= -0.000000072061 Rises=F Damp=F DIIS: error= 6.42D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.79492470378 IErMin=14 ErrMin= 5.42D-06 ErrMax= 6.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-04 0.536D-03-0.237D-03-0.764D-03 0.235D-02 0.246D-02 Coeff-Com: -0.146D-02 0.787D-02-0.590D-02-0.298D-01-0.525D-01-0.961D-01 Coeff-Com: 0.685D-01 0.250D+00 0.855D+00 Coeff: -0.384D-04 0.536D-03-0.237D-03-0.764D-03 0.235D-02 0.246D-02 Coeff: -0.146D-02 0.787D-02-0.590D-02-0.298D-01-0.525D-01-0.961D-01 Coeff: 0.685D-01 0.250D+00 0.855D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.33D-07 MaxDP=1.08D-04 DE=-7.21D-08 OVMax= 4.56D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 8.69D-08 CP: 1.00D+00 1.02D+00 1.27D-01 9.16D-02 2.91D-01 CP: 4.44D-01 9.03D-01 5.69D-01 1.32D+00 1.29D+00 CP: 1.77D+00 1.88D+00 2.12D+00 1.97D+00 1.45D+00 E= -4819.79492472620 Delta-E= -0.000000022425 Rises=F Damp=F DIIS: error= 9.52D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79492472620 IErMin=14 ErrMin= 5.42D-06 ErrMax= 9.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-08 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-04 0.583D-03-0.246D-03-0.830D-03 0.244D-02 0.158D-02 Coeff-Com: 0.215D-02 0.105D-01-0.220D-02-0.276D-01-0.329D-01-0.939D-01 Coeff-Com: -0.771D-02-0.532D-01 0.542D+00 0.659D+00 Coeff: -0.632D-04 0.583D-03-0.246D-03-0.830D-03 0.244D-02 0.158D-02 Coeff: 0.215D-02 0.105D-01-0.220D-02-0.276D-01-0.329D-01-0.939D-01 Coeff: -0.771D-02-0.532D-01 0.542D+00 0.659D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=7.19D-05 DE=-2.24D-08 OVMax= 2.48D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 7.04D-08 CP: 1.00D+00 1.02D+00 1.27D-01 9.14D-02 2.91D-01 CP: 4.44D-01 9.06D-01 5.73D-01 1.34D+00 1.32D+00 CP: 1.88D+00 2.04D+00 2.46D+00 2.38D+00 2.03D+00 CP: 1.17D+00 E= -4819.79492475559 Delta-E= -0.000000029391 Rises=F Damp=F DIIS: error= 9.38D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79492475559 IErMin=14 ErrMin= 5.42D-06 ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-08 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-04-0.191D-04-0.808D-04-0.211D-03 0.996D-03-0.522D-03 Coeff-Com: 0.395D-02 0.563D-02-0.575D-02-0.189D-01 0.453D-02 0.126D-01 Coeff-Com: 0.290D-01-0.291D+00-0.268D+00 0.615D+00 0.912D+00 Coeff: -0.214D-04-0.191D-04-0.808D-04-0.211D-03 0.996D-03-0.522D-03 Coeff: 0.395D-02 0.563D-02-0.575D-02-0.189D-01 0.453D-02 0.126D-01 Coeff: 0.290D-01-0.291D+00-0.268D+00 0.615D+00 0.912D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=1.12D-04 DE=-2.94D-08 OVMax= 2.90D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 6.39D-08 CP: 1.00D+00 1.02D+00 1.27D-01 9.09D-02 2.92D-01 CP: 4.44D-01 9.09D-01 5.77D-01 1.36D+00 1.37D+00 CP: 2.00D+00 2.24D+00 2.90D+00 2.97D+00 2.72D+00 CP: 2.18D+00 1.22D+00 E= -4819.79492479547 Delta-E= -0.000000039876 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79492479547 IErMin=18 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-04-0.372D-03-0.204D-04 0.992D-04 0.223D-03-0.887D-03 Coeff-Com: 0.210D-02 0.178D-02-0.609D-02-0.926D-02 0.228D-01 0.597D-01 Coeff-Com: 0.490D-01-0.254D+00-0.534D+00 0.263D+00 0.901D+00 0.505D+00 Coeff: 0.153D-04-0.372D-03-0.204D-04 0.992D-04 0.223D-03-0.887D-03 Coeff: 0.210D-02 0.178D-02-0.609D-02-0.926D-02 0.228D-01 0.597D-01 Coeff: 0.490D-01-0.254D+00-0.534D+00 0.263D+00 0.901D+00 0.505D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=5.75D-05 DE=-3.99D-08 OVMax= 1.52D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.02D+00 1.27D-01 9.08D-02 2.92D-01 CP: 4.44D-01 9.10D-01 5.79D-01 1.37D+00 1.39D+00 CP: 2.07D+00 2.35D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.64D+00 2.00D+00 8.27D-01 E= -4819.79492480381 Delta-E= -0.000000008346 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79492480381 IErMin=19 ErrMin= 3.75D-06 ErrMax= 3.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-04-0.395D-03-0.535D-05 0.612D-04 0.649D-04-0.288D-03 Coeff-Com: -0.162D-03 0.694D-03-0.240D-02-0.128D-02 0.240D-01 0.425D-01 Coeff-Com: 0.243D-01-0.123D+00-0.332D+00 0.438D-01 0.394D+00 0.356D+00 Coeff-Com: 0.574D+00 Coeff: 0.257D-04-0.395D-03-0.535D-05 0.612D-04 0.649D-04-0.288D-03 Coeff: -0.162D-03 0.694D-03-0.240D-02-0.128D-02 0.240D-01 0.425D-01 Coeff: 0.243D-01-0.123D+00-0.332D+00 0.438D-01 0.394D+00 0.356D+00 Coeff: 0.574D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.79D-08 MaxDP=2.35D-05 DE=-8.35D-09 OVMax= 6.02D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 1.02D+00 1.27D-01 9.11D-02 2.92D-01 CP: 4.44D-01 9.09D-01 5.80D-01 1.37D+00 1.39D+00 CP: 2.08D+00 2.38D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.90D+00 2.25D+00 1.10D+00 1.48D+00 E= -4819.79492481357 Delta-E= -0.000000009757 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79492481357 IErMin=20 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 6.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.224D-03 0.453D-05-0.350D-05-0.270D-06 0.120D-03 Coeff-Com: -0.107D-02 0.128D-03-0.339D-03 0.216D-02 0.162D-01 0.195D-01 Coeff-Com: 0.912D-02-0.181D-01-0.110D+00-0.371D-01 0.180D-01 0.126D+00 Coeff-Com: 0.421D+00 0.554D+00 Coeff: 0.182D-04-0.224D-03 0.453D-05-0.350D-05-0.270D-06 0.120D-03 Coeff: -0.107D-02 0.128D-03-0.339D-03 0.216D-02 0.162D-01 0.195D-01 Coeff: 0.912D-02-0.181D-01-0.110D+00-0.371D-01 0.180D-01 0.126D+00 Coeff: 0.421D+00 0.554D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=8.03D-06 DE=-9.76D-09 OVMax= 4.08D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79492481419 Delta-E= -0.000000000615 Rises=F Damp=F DIIS: error= 8.54D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79492481419 IErMin=20 ErrMin= 8.54D-07 ErrMax= 8.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-05-0.530D-04-0.247D-04 0.185D-04 0.183D-03-0.963D-03 Coeff-Com: -0.339D-04-0.476D-03 0.119D-02 0.631D-02 0.428D-02 0.333D-02 Coeff-Com: 0.230D-01-0.456D-02-0.351D-01-0.105D+00 0.282D-03 0.151D+00 Coeff-Com: 0.410D+00 0.546D+00 Coeff: 0.706D-05-0.530D-04-0.247D-04 0.185D-04 0.183D-03-0.963D-03 Coeff: -0.339D-04-0.476D-03 0.119D-02 0.631D-02 0.428D-02 0.333D-02 Coeff: 0.230D-01-0.456D-02-0.351D-01-0.105D+00 0.282D-03 0.151D+00 Coeff: 0.410D+00 0.546D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=5.31D-06 DE=-6.15D-10 OVMax= 1.25D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 E= -4819.79492481614 Delta-E= -0.000000001957 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79492481614 IErMin=20 ErrMin= 4.16D-07 ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-06 0.389D-04-0.588D-05 0.603D-04-0.409D-03-0.155D-03 Coeff-Com: -0.117D-02-0.619D-03-0.198D-04 0.108D-02 0.600D-02 0.246D-01 Coeff-Com: 0.439D-02-0.131D-01-0.723D-01-0.261D-01-0.104D-01 0.961D-01 Coeff-Com: 0.370D+00 0.622D+00 Coeff: -0.336D-06 0.389D-04-0.588D-05 0.603D-04-0.409D-03-0.155D-03 Coeff: -0.117D-02-0.619D-03-0.198D-04 0.108D-02 0.600D-02 0.246D-01 Coeff: 0.439D-02-0.131D-01-0.723D-01-0.261D-01-0.104D-01 0.961D-01 Coeff: 0.370D+00 0.622D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=4.37D-06 DE=-1.96D-09 OVMax= 1.26D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.48D+00 E= -4819.79492481516 Delta-E= 0.000000000979 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79492481614 IErMin=20 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 9.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-04-0.661D-05-0.396D-05-0.817D-04-0.618D-04-0.730D-03 Coeff-Com: -0.810D-03-0.116D-02-0.728D-03 0.357D-02 0.149D-01 0.303D-02 Coeff-Com: 0.292D-02-0.281D-01-0.170D-01-0.311D-01-0.520D-01 0.807D-01 Coeff-Com: 0.436D+00 0.591D+00 Coeff: 0.336D-04-0.661D-05-0.396D-05-0.817D-04-0.618D-04-0.730D-03 Coeff: -0.810D-03-0.116D-02-0.728D-03 0.357D-02 0.149D-01 0.303D-02 Coeff: 0.292D-02-0.281D-01-0.170D-01-0.311D-01-0.520D-01 0.807D-01 Coeff: 0.436D+00 0.591D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.20D-06 DE= 9.79D-10 OVMax= 1.36D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 8.43D-09 CP: 1.00D+00 1.75D+00 1.69D+00 E= -4819.79492481587 Delta-E= -0.000000000709 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.79492481614 IErMin=20 ErrMin= 8.12D-08 ErrMax= 8.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.603D-05-0.252D-04 0.115D-03 0.825D-04-0.756D-04-0.518D-03 Coeff-Com: -0.624D-03-0.122D-02-0.424D-03-0.124D-03-0.588D-02 0.115D-01 Coeff-Com: 0.163D-01 0.248D-02-0.488D-02-0.936D-01-0.136D+00-0.449D-02 Coeff-Com: 0.360D+00 0.858D+00 Coeff: 0.603D-05-0.252D-04 0.115D-03 0.825D-04-0.756D-04-0.518D-03 Coeff: -0.624D-03-0.122D-02-0.424D-03-0.124D-03-0.588D-02 0.115D-01 Coeff: 0.163D-01 0.248D-02-0.488D-02-0.936D-01-0.136D+00-0.449D-02 Coeff: 0.360D+00 0.858D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.20D-06 DE=-7.09D-10 OVMax= 1.17D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 3.98D-09 CP: 1.00D+00 2.05D+00 2.31D+00 1.56D+00 E= -4819.79492481532 Delta-E= 0.000000000549 Rises=F Damp=F DIIS: error= 8.88D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -4819.79492481614 IErMin=19 ErrMin= 8.12D-08 ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-12 BMatP= 2.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-05 0.813D-04 0.699D-04 0.202D-03-0.101D-03-0.949D-04 Coeff-Com: -0.593D-03-0.163D-02-0.360D-02-0.498D-02 0.527D-02 0.189D-01 Coeff-Com: 0.625D-02 0.123D-01-0.523D-01-0.139D+00-0.195D+00-0.286D-01 Coeff-Com: 0.687D+00 0.696D+00 Coeff: -0.764D-05 0.813D-04 0.699D-04 0.202D-03-0.101D-03-0.949D-04 Coeff: -0.593D-03-0.163D-02-0.360D-02-0.498D-02 0.527D-02 0.189D-01 Coeff: 0.625D-02 0.123D-01-0.523D-01-0.139D+00-0.195D+00-0.286D-01 Coeff: 0.687D+00 0.696D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.27D-09 MaxDP=1.70D-06 DE= 5.49D-10 OVMax= 7.71D-06 Cycle 26 Pass 1 IDiag 1: RMSU= 2.07D-09 CP: 1.00D+00 2.30D+00 2.62D+00 1.93D+00 1.76D+00 E= -4819.79492481543 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -4819.79492481614 IErMin=20 ErrMin= 4.19D-08 ErrMax= 4.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-13 BMatP= 2.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-04 0.129D-04 0.980D-04-0.547D-04-0.144D-03-0.364D-04 Coeff-Com: -0.611D-03-0.189D-02-0.298D-02 0.255D-02 0.108D-01 0.206D-02 Coeff-Com: 0.168D-03-0.336D-01-0.676D-01-0.904D-01-0.242D-01 0.293D+00 Coeff-Com: 0.383D+00 0.530D+00 Coeff: 0.526D-04 0.129D-04 0.980D-04-0.547D-04-0.144D-03-0.364D-04 Coeff: -0.611D-03-0.189D-02-0.298D-02 0.255D-02 0.108D-01 0.206D-02 Coeff: 0.168D-03-0.336D-01-0.676D-01-0.904D-01-0.242D-01 0.293D+00 Coeff: 0.383D+00 0.530D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.69D-09 MaxDP=4.06D-07 DE=-1.06D-10 OVMax= 1.36D-06 SCF Done: E(RB3LYP) = -4819.79492482 A.U. after 26 cycles NFock= 26 Conv=0.17D-08 -V/T= 2.0168 KE= 4.740355985863D+03 PE=-4.865758944437D+04 EE= 2.045276889574D+04 Leave Link 502 at Tue Apr 1 02:10:22 2025, MaxMem= 4026531840 cpu: 11115.3 elap: 618.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 02:10:22 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74450 LenP2D= 214903. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 02:10:23 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 02:10:23 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 02:11:41 2025, MaxMem= 4026531840 cpu: 1395.4 elap: 77.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.62227735D+01 2.61760722D+00-7.28365891D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000762219 -0.000693609 0.000604735 2 1 -0.000342424 0.000334288 0.000066056 3 6 0.000325702 -0.000000918 0.000576312 4 1 -0.000254101 -0.000024094 -0.000119230 5 6 -0.000410017 0.000209004 -0.000227409 6 1 0.000185602 -0.000031444 -0.000395132 7 1 0.000387592 0.000023654 -0.000033132 8 6 -0.000113977 0.000158087 0.000116738 9 7 -0.000692558 0.000552286 -0.000095422 10 6 0.000355999 0.000128247 -0.000305705 11 1 -0.000023762 0.000041012 0.000134987 12 7 0.000292865 -0.000065060 0.001133325 13 6 0.000505215 -0.000635506 -0.000563877 14 1 -0.000223984 0.000003745 0.000064739 15 6 -0.001628545 0.000057234 0.001126432 16 8 0.000610170 0.000027959 -0.000576632 17 7 -0.000453942 0.000306943 -0.000679432 18 1 0.000096084 -0.000223012 -0.000006445 19 6 0.000154931 -0.000208562 -0.000044941 20 1 -0.000383260 0.000115287 -0.000054940 21 6 0.002015201 0.000569662 -0.000815814 22 1 0.000177004 0.000064388 0.000344580 23 1 0.000006067 -0.000593223 -0.000144964 24 16 -0.001825544 0.000492715 0.000533134 25 6 0.000108174 0.000534256 -0.000026071 26 8 -0.000940640 0.001020092 0.002221591 27 7 0.000011732 -0.000409989 0.000694914 28 1 0.000173312 0.000053386 0.000000044 29 6 -0.000314927 -0.000205618 -0.000177354 30 1 -0.000101164 0.000097699 0.000155226 31 6 0.000331099 -0.000139205 0.000136279 32 1 0.000106237 0.000122691 -0.000034357 33 1 -0.000144820 0.000017678 0.000095979 34 16 0.000085313 0.000296497 -0.000716867 35 6 -0.000317639 -0.000798898 0.000428125 36 8 -0.000265417 -0.000417540 0.000251003 37 7 -0.000246645 -0.000141213 -0.000789834 38 1 0.000783591 0.000055158 -0.000382256 39 6 -0.000463904 0.000531819 -0.000958364 40 1 -0.000586691 0.000002788 -0.000088917 41 6 0.000701826 -0.000943405 0.000637158 42 1 0.000106071 -0.000548889 -0.000268734 43 1 -0.000165596 -0.000092065 0.000116969 44 6 -0.000308108 -0.000604112 0.000473322 45 7 -0.000322261 0.001097926 -0.000992654 46 6 -0.000381194 -0.000211959 0.000821841 47 1 0.000108854 0.000066113 -0.000027675 48 7 0.000447919 0.000037108 0.000147896 49 6 0.000515705 0.000598895 -0.000023805 50 1 -0.000047703 -0.000383699 -0.000326399 51 6 0.002097439 -0.003161165 0.001030406 52 8 -0.001227624 0.002436885 -0.000816831 53 26 -0.000671280 0.000865498 -0.001288754 54 6 0.000164274 0.000642788 0.000541622 55 6 0.000083852 -0.000170623 -0.000373340 56 6 -0.000035832 0.000271058 0.000150674 57 6 -0.000017211 0.000094947 0.000147264 58 7 0.000993531 -0.000647967 0.001977721 59 6 0.000195663 0.000934900 -0.000131497 60 6 0.000148406 0.000046798 -0.000230887 61 6 -0.000973491 -0.000949897 -0.000974020 62 6 -0.000866669 0.001090105 -0.000466379 63 6 0.000837469 -0.000287346 -0.000474251 64 6 -0.000110742 0.000856856 0.000715995 65 6 -0.001134742 0.007896802 0.004434007 66 6 -0.004093044 -0.026580302 -0.019510497 67 8 0.003978894 0.009654572 0.006454644 68 8 0.000154009 0.008283799 0.009221810 69 7 0.000009552 0.000071471 -0.000009989 70 6 0.000124688 -0.000201733 0.000540321 71 6 0.000099846 -0.000141778 -0.000579779 72 6 -0.000084047 0.000523141 -0.000486815 73 6 0.000568831 0.000591712 -0.000423377 74 6 0.000063184 0.000032414 -0.000150864 75 6 -0.001293343 -0.001130020 0.001158224 76 6 -0.000064868 -0.000211252 0.000069859 77 7 -0.000506756 -0.000181797 -0.001083198 78 6 0.000454893 0.000639359 0.000449690 79 6 -0.000415668 -0.000438154 0.000355196 80 6 0.001392289 0.000167403 -0.000332386 81 6 -0.000202187 0.000050242 -0.000176984 82 6 0.000170283 0.000021363 -0.000071794 83 6 -0.000269065 -0.000537598 -0.000139458 84 6 0.000108911 -0.000077060 -0.000131127 85 7 -0.000098121 -0.000788358 -0.000361084 86 6 -0.000081136 0.000397487 -0.000013568 87 6 0.000225333 -0.000025574 0.000085007 88 6 0.000398296 0.000073797 0.000225979 89 6 -0.000588514 -0.000167585 0.000651438 90 6 -0.000083796 0.000024067 0.000098702 91 6 0.000253923 -0.000170006 0.000197362 92 6 0.001283945 -0.000141210 -0.001391905 93 6 -0.002634864 -0.002507013 0.004747473 94 8 0.000964498 0.000732071 -0.002370942 95 8 0.000646436 0.000923832 -0.002090162 96 1 -0.000016768 -0.000003923 -0.000026452 97 1 -0.000002535 0.000006265 -0.000006855 98 1 0.000017413 0.000040638 -0.000042706 99 1 -0.000022268 0.000093043 -0.000013284 100 1 0.000086468 -0.000005580 -0.000005683 101 1 -0.000097487 -0.000078360 0.000141732 102 1 0.000054294 0.000015276 -0.000002013 103 1 0.000030692 0.000076483 0.000050782 104 1 -0.000062581 0.000088029 0.000068746 105 1 0.000209651 -0.000039421 -0.000057632 106 1 0.000466617 -0.000089703 -0.000025801 107 1 -0.000301914 -0.000350424 0.000260250 108 1 0.000183058 0.000088278 0.000322938 109 1 -0.000170063 -0.000001192 -0.000045064 110 1 0.000186211 0.000039974 -0.000080526 111 1 0.000156716 0.000036022 0.000286858 112 1 -0.000017667 -0.000042093 0.000059675 113 1 0.000039328 -0.000154700 -0.000006801 114 1 0.000031277 -0.000085536 -0.000067189 115 1 0.000014315 -0.000049669 -0.000025545 116 1 0.000485837 -0.000763364 0.001144494 117 1 -0.000991558 0.001167449 -0.001576941 118 1 -0.000319421 -0.000064159 -0.000068581 119 1 0.000044286 0.000390655 -0.000131735 120 1 0.000992585 0.000356769 0.000050593 121 1 -0.000045656 -0.000206730 -0.000065864 122 1 -0.000173041 0.000187155 -0.000150153 123 1 -0.000028238 0.000005753 -0.000113994 124 1 -0.000009789 -0.000020466 0.000085446 125 1 -0.000102633 -0.000448344 -0.000183676 126 1 -0.000133986 -0.000332664 -0.000190982 127 1 0.000018926 -0.000155831 0.000195400 128 6 -0.000263713 -0.000180005 -0.000449665 129 8 -0.000041369 0.000153486 0.000221417 130 6 0.000021391 0.000110454 -0.000337098 131 1 0.000132431 -0.000182540 0.000103728 132 1 -0.000169689 0.000003096 0.000109802 133 1 0.000054227 -0.000057271 0.000132991 134 7 0.001135214 -0.000373985 0.000006439 135 1 -0.000213738 0.000360622 -0.000179853 136 1 -0.000203589 0.000183767 -0.000279488 137 6 0.000379916 0.000154459 0.000093554 138 8 0.000380697 -0.000543402 0.000514314 139 6 0.000110495 -0.000056171 0.000127217 140 1 -0.000044422 0.000033696 -0.000017837 141 1 -0.000062442 0.000005522 0.000009396 142 1 0.000037031 -0.000007037 0.000004491 143 7 -0.000533417 0.000128812 -0.001130770 144 1 0.001651510 -0.000358473 0.001944105 145 1 -0.000100807 -0.000186306 -0.000322167 146 6 -0.000008983 0.001055819 -0.001314424 147 8 -0.000519305 -0.000231223 0.000366272 148 6 0.000017760 -0.000310448 0.000067378 149 1 0.000161391 0.000178113 0.000041022 150 1 -0.000127032 0.000033340 -0.000016239 151 1 -0.000102805 -0.000250773 0.000020889 152 7 -0.000609592 0.001933414 -0.000994166 153 1 0.000221460 -0.000057225 0.000541794 154 1 -0.000185801 -0.000290902 -0.000221067 ------------------------------------------------------------------- Cartesian Forces: Max 0.026580302 RMS 0.001902123 Leave Link 716 at Tue Apr 1 02:11:41 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009790296 RMS 0.001247416 Search for a local minimum. Step number 17 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12474D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 17 16 DE= 2.95D-03 DEPred=-1.33D-03 R=-2.22D+00 Trust test=-2.22D+00 RLast= 5.35D-01 DXMaxT set to 5.00D-02 ITU= -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00231 0.00234 0.00248 0.00249 Eigenvalues --- 0.00251 0.00256 0.00266 0.00267 0.00291 Eigenvalues --- 0.00355 0.00375 0.00406 0.00456 0.00473 Eigenvalues --- 0.00512 0.00520 0.00533 0.00619 0.00764 Eigenvalues --- 0.00773 0.00779 0.00779 0.00787 0.00804 Eigenvalues --- 0.00851 0.00913 0.00940 0.00950 0.00960 Eigenvalues --- 0.01064 0.01078 0.01087 0.01110 0.01125 Eigenvalues --- 0.01188 0.01194 0.01290 0.01311 0.01330 Eigenvalues --- 0.01346 0.01365 0.01383 0.01395 0.01412 Eigenvalues --- 0.01422 0.01465 0.01508 0.01515 0.01525 Eigenvalues --- 0.01548 0.01566 0.01595 0.01613 0.01668 Eigenvalues --- 0.01725 0.01801 0.01829 0.01858 0.01895 Eigenvalues --- 0.01900 0.01916 0.01927 0.01950 0.01966 Eigenvalues --- 0.01987 0.02000 0.02008 0.02022 0.02029 Eigenvalues --- 0.02035 0.02063 0.02069 0.02098 0.02103 Eigenvalues --- 0.02114 0.02162 0.02177 0.02183 0.02202 Eigenvalues --- 0.02207 0.02221 0.02223 0.02235 0.02249 Eigenvalues --- 0.02259 0.02351 0.02394 0.02407 0.02505 Eigenvalues --- 0.02548 0.02627 0.02770 0.02911 0.03189 Eigenvalues --- 0.03205 0.03433 0.03612 0.03720 0.03762 Eigenvalues --- 0.03897 0.04077 0.04135 0.04224 0.04252 Eigenvalues --- 0.04305 0.04408 0.04559 0.04631 0.04745 Eigenvalues --- 0.04920 0.05014 0.05103 0.05116 0.05165 Eigenvalues --- 0.05210 0.05282 0.05352 0.05356 0.05397 Eigenvalues --- 0.05417 0.05459 0.05490 0.05558 0.05606 Eigenvalues --- 0.05650 0.05656 0.05730 0.05792 0.05933 Eigenvalues --- 0.06058 0.06153 0.06273 0.06358 0.06663 Eigenvalues --- 0.06856 0.06865 0.06952 0.07037 0.07086 Eigenvalues --- 0.07086 0.07096 0.07123 0.07195 0.07203 Eigenvalues --- 0.07214 0.07264 0.07288 0.07337 0.07392 Eigenvalues --- 0.07442 0.07529 0.07919 0.08577 0.08897 Eigenvalues --- 0.09215 0.09306 0.09473 0.09499 0.09616 Eigenvalues --- 0.09640 0.09750 0.09756 0.10453 0.10887 Eigenvalues --- 0.11264 0.11735 0.11949 0.12375 0.12540 Eigenvalues --- 0.12819 0.12919 0.13093 0.13104 0.13224 Eigenvalues --- 0.13266 0.14053 0.14140 0.14533 0.14947 Eigenvalues --- 0.15615 0.15780 0.15806 0.15892 0.15946 Eigenvalues --- 0.15971 0.15984 0.15990 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16011 0.16017 Eigenvalues --- 0.16046 0.16054 0.16059 0.16170 0.16382 Eigenvalues --- 0.16669 0.17109 0.17181 0.17220 0.17561 Eigenvalues --- 0.17931 0.18384 0.18919 0.19116 0.19228 Eigenvalues --- 0.19374 0.19428 0.19739 0.19987 0.20295 Eigenvalues --- 0.20645 0.21152 0.21238 0.21653 0.21734 Eigenvalues --- 0.21827 0.22014 0.22096 0.22284 0.22526 Eigenvalues --- 0.22642 0.22688 0.22781 0.22971 0.23206 Eigenvalues --- 0.23315 0.23448 0.23662 0.23682 0.23736 Eigenvalues --- 0.23780 0.23812 0.23848 0.23923 0.24212 Eigenvalues --- 0.24253 0.24474 0.24546 0.24612 0.24772 Eigenvalues --- 0.24803 0.24904 0.24937 0.24958 0.24964 Eigenvalues --- 0.24973 0.24975 0.24983 0.24984 0.24986 Eigenvalues --- 0.24990 0.24992 0.24994 0.24995 0.24997 Eigenvalues --- 0.24997 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25051 0.25205 0.25249 0.25809 Eigenvalues --- 0.26239 0.26584 0.26787 0.27022 0.27617 Eigenvalues --- 0.27776 0.27965 0.28059 0.28234 0.28405 Eigenvalues --- 0.28517 0.28616 0.28717 0.28754 0.29611 Eigenvalues --- 0.29852 0.30337 0.30553 0.30588 0.31270 Eigenvalues --- 0.31378 0.31408 0.32357 0.32396 0.32428 Eigenvalues --- 0.32490 0.32541 0.32801 0.33076 0.33480 Eigenvalues --- 0.33492 0.33580 0.33868 0.33882 0.33905 Eigenvalues --- 0.33916 0.33938 0.33947 0.33958 0.33982 Eigenvalues --- 0.33989 0.33999 0.34061 0.34066 0.34101 Eigenvalues --- 0.34135 0.34147 0.34181 0.34191 0.34194 Eigenvalues --- 0.34195 0.34207 0.34215 0.34230 0.34254 Eigenvalues --- 0.34260 0.34273 0.34281 0.34292 0.34323 Eigenvalues --- 0.34325 0.34375 0.34387 0.34400 0.34407 Eigenvalues --- 0.34413 0.34424 0.34427 0.34440 0.34472 Eigenvalues --- 0.34488 0.34490 0.34504 0.34510 0.34519 Eigenvalues --- 0.34524 0.34530 0.34581 0.34596 0.34614 Eigenvalues --- 0.34624 0.34758 0.34838 0.35197 0.35517 Eigenvalues --- 0.35639 0.35712 0.35725 0.36057 0.36076 Eigenvalues --- 0.36126 0.36233 0.36265 0.36365 0.36610 Eigenvalues --- 0.36729 0.37448 0.37503 0.38301 0.38658 Eigenvalues --- 0.38879 0.39511 0.39739 0.40521 0.41500 Eigenvalues --- 0.42019 0.42219 0.42655 0.43024 0.43845 Eigenvalues --- 0.44457 0.44671 0.44825 0.45012 0.45250 Eigenvalues --- 0.45296 0.45451 0.45626 0.45688 0.45974 Eigenvalues --- 0.46019 0.46068 0.46189 0.46681 0.46953 Eigenvalues --- 0.47423 0.47631 0.48135 0.48533 0.48694 Eigenvalues --- 0.48818 0.48969 0.49186 0.49686 0.50448 Eigenvalues --- 0.50683 0.50746 0.51104 0.51411 0.52180 Eigenvalues --- 0.52457 0.53062 0.53250 0.53745 0.56199 Eigenvalues --- 0.60418 0.61877 0.76652 0.79348 0.80950 Eigenvalues --- 0.83093 0.85799 0.90578 0.91070 0.92046 Eigenvalues --- 0.92918 0.93367 0.93569 0.94628 1.20276 Eigenvalues --- 3.30691 RFO step: Lambda=-2.04638819D-03 EMin= 1.76196137D-03 Quartic linear search produced a step of -0.78616. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.05079263 RMS(Int)= 0.00097475 Iteration 2 RMS(Cart)= 0.00162890 RMS(Int)= 0.00004817 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00004800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004800 ITry= 1 IFail=0 DXMaxC= 4.12D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94294 -0.00044 -0.00118 0.00031 -0.00087 1.94207 R2 2.76756 -0.00017 0.00016 0.00182 0.00198 2.76954 R3 2.59492 0.00032 0.00164 -0.00032 0.00132 2.59624 R4 2.06770 0.00023 0.00038 0.00039 0.00077 2.06847 R5 2.94990 -0.00086 -0.00257 0.00345 0.00088 2.95079 R6 2.90029 0.00012 0.00142 -0.00194 -0.00052 2.89978 R7 2.07571 0.00019 -0.00031 0.00077 0.00046 2.07617 R8 2.06745 -0.00014 -0.00010 -0.00066 -0.00076 2.06669 R9 2.82807 -0.00001 -0.00127 0.00328 0.00201 2.83008 R10 2.62402 -0.00024 0.00036 -0.00047 -0.00010 2.62391 R11 2.60537 -0.00018 -0.00019 0.00023 0.00004 2.60541 R12 2.50982 -0.00003 -0.00027 0.00072 0.00045 2.51027 R13 2.04030 -0.00012 -0.00001 0.00002 0.00000 2.04030 R14 2.58436 0.00009 0.00062 -0.00114 -0.00052 2.58384 R15 2.59692 -0.00025 -0.00094 0.00121 0.00027 2.59719 R16 3.73954 0.00008 -0.00052 0.00112 0.00060 3.74014 R17 2.03757 0.00018 0.00039 -0.00030 0.00009 2.03766 R18 2.31768 -0.00057 0.00041 -0.00061 -0.00020 2.31748 R19 2.57403 0.00085 -0.00036 0.00112 0.00076 2.57479 R20 1.91570 0.00007 -0.00004 0.00009 0.00005 1.91575 R21 2.76263 -0.00027 0.00048 -0.00151 -0.00102 2.76161 R22 2.60163 -0.00089 -0.00051 -0.00101 -0.00152 2.60010 R23 2.06867 0.00000 -0.00007 0.00002 -0.00005 2.06863 R24 2.91345 -0.00058 -0.00022 -0.00024 -0.00047 2.91299 R25 2.91795 -0.00264 -0.00380 0.00123 -0.00257 2.91538 R26 2.06942 0.00002 0.00031 -0.00031 -0.00000 2.06942 R27 2.06551 0.00025 -0.00047 0.00108 0.00061 2.06612 R28 3.47370 -0.00327 -0.00273 -0.00312 -0.00586 3.46784 R29 3.57488 0.00044 -0.00045 -0.00440 -0.00486 3.57002 R30 2.33373 -0.00220 -0.00087 -0.00059 -0.00146 2.33228 R31 2.54472 -0.00032 -0.00065 0.00044 -0.00021 2.54451 R32 1.90978 0.00016 0.00038 0.00015 0.00053 1.91031 R33 2.74115 -0.00001 0.00262 -0.00294 -0.00032 2.74083 R34 2.58156 0.00006 0.00043 -0.00025 0.00018 2.58174 R35 2.06987 -0.00000 0.00014 -0.00009 0.00005 2.06992 R36 2.90844 -0.00011 0.00182 -0.00271 -0.00091 2.90753 R37 2.91570 0.00028 0.00480 -0.00684 -0.00204 2.91366 R38 2.06755 0.00003 -0.00006 -0.00008 -0.00014 2.06742 R39 2.06553 -0.00010 0.00014 -0.00015 -0.00001 2.06553 R40 3.48193 0.00029 0.00181 -0.00101 0.00080 3.48273 R41 3.56152 -0.00010 0.00075 -0.00077 -0.00003 3.56149 R42 2.33662 0.00019 -0.00106 0.00144 0.00039 2.33700 R43 2.55587 -0.00093 0.00153 -0.00190 -0.00037 2.55550 R44 1.93059 -0.00005 -0.00025 -0.00036 -0.00062 1.92997 R45 2.76662 -0.00086 0.00207 -0.00313 -0.00105 2.76557 R46 2.06639 -0.00001 -0.00001 -0.00019 -0.00020 2.06619 R47 2.90606 0.00195 0.00084 0.00303 0.00388 2.90994 R48 2.91482 -0.00064 0.00249 -0.00130 0.00119 2.91601 R49 2.06578 -0.00054 -0.00081 0.00103 0.00022 2.06600 R50 2.07386 0.00014 0.00085 -0.00129 -0.00045 2.07341 R51 2.82875 0.00052 0.00054 0.00148 0.00203 2.83079 R52 2.61700 -0.00064 -0.00082 -0.00034 -0.00115 2.61585 R53 2.61473 0.00163 0.00228 0.00103 0.00331 2.61805 R54 2.49544 -0.00036 -0.00096 0.00040 -0.00056 2.49488 R55 2.04128 0.00006 0.00044 -0.00065 -0.00021 2.04107 R56 2.61794 -0.00002 -0.00038 -0.00086 -0.00125 2.61669 R57 2.58181 0.00032 0.00039 0.00086 0.00127 2.58308 R58 3.68184 0.00082 0.00365 0.00081 0.00447 3.68631 R59 2.03701 -0.00049 -0.00015 0.00007 -0.00009 2.03692 R60 2.33578 -0.00049 -0.00031 -0.00043 -0.00074 2.33504 R61 2.56964 0.00043 0.00032 0.00004 0.00036 2.57000 R62 3.66594 0.00068 0.00498 0.00109 0.00608 3.67201 R63 3.83304 0.00143 -0.00040 0.00078 0.00037 3.83341 R64 3.93309 -0.00067 -0.00588 0.00097 -0.00491 3.92818 R65 3.85580 0.00073 0.00248 -0.00011 0.00238 3.85817 R66 2.62170 -0.00045 0.00026 -0.00039 -0.00014 2.62156 R67 2.64263 -0.00053 -0.00116 0.00061 -0.00056 2.64207 R68 2.06214 0.00036 -0.00044 0.00099 0.00055 2.06269 R69 2.61305 -0.00154 -0.00086 -0.00063 -0.00149 2.61156 R70 2.63660 -0.00052 0.00016 0.00024 0.00040 2.63700 R71 2.04852 0.00007 0.00019 -0.00008 0.00010 2.04863 R72 2.62814 0.00204 0.00157 -0.00241 -0.00084 2.62730 R73 2.63513 0.00296 0.00223 -0.00018 0.00205 2.63718 R74 2.04842 -0.00004 -0.00042 0.00113 0.00071 2.04913 R75 2.64609 -0.00074 -0.00151 0.00173 0.00021 2.64630 R76 2.61654 -0.00082 -0.00033 0.00057 0.00022 2.61676 R77 2.04863 0.00026 0.00039 -0.00034 0.00005 2.04868 R78 2.61876 0.00060 -0.00062 0.00014 -0.00048 2.61828 R79 2.61951 -0.00154 -0.00082 -0.00168 -0.00250 2.61701 R80 2.75662 -0.00036 -0.00019 -0.00087 -0.00107 2.75556 R81 2.59469 -0.00201 -0.00007 -0.00128 -0.00135 2.59334 R82 2.83539 -0.00127 0.00004 -0.00092 -0.00087 2.83452 R83 2.73638 0.00026 0.00016 0.00123 0.00140 2.73778 R84 2.82998 0.00065 0.00080 -0.00054 0.00026 2.83025 R85 2.07484 -0.00000 0.00047 -0.00022 0.00025 2.07508 R86 2.08034 -0.00025 -0.00022 0.00003 -0.00019 2.08016 R87 2.07552 -0.00013 0.00005 -0.00088 -0.00083 2.07469 R88 2.95369 -0.00163 -0.00056 -0.00087 -0.00142 2.95227 R89 2.06760 -0.00022 -0.00027 0.00010 -0.00017 2.06743 R90 2.06857 0.00013 -0.00012 0.00063 0.00051 2.06908 R91 2.93320 0.00126 0.00157 0.00014 0.00171 2.93491 R92 2.06988 -0.00080 -0.00043 -0.00018 -0.00062 2.06926 R93 2.07441 0.00093 0.00065 -0.00028 0.00037 2.07477 R94 2.38062 0.00192 -0.00019 0.00062 0.00043 2.38105 R95 2.37740 0.00247 0.00031 0.00088 0.00118 2.37858 R96 2.57558 0.00018 -0.00017 -0.00008 -0.00026 2.57532 R97 2.59906 0.00272 0.00201 0.00011 0.00212 2.60118 R98 2.73580 -0.00258 -0.00115 -0.00055 -0.00170 2.73411 R99 2.60146 -0.00070 -0.00047 0.00084 0.00037 2.60182 R100 2.83735 -0.00007 0.00019 -0.00026 -0.00007 2.83728 R101 2.75214 0.00492 0.00325 -0.00175 0.00150 2.75364 R102 2.83209 0.00230 0.00113 0.00188 0.00301 2.83510 R103 2.07090 -0.00001 0.00012 -0.00011 0.00001 2.07091 R104 2.07727 0.00007 0.00006 0.00003 0.00010 2.07737 R105 2.06569 0.00011 0.00020 -0.00043 -0.00023 2.06546 R106 2.90207 -0.00027 -0.00010 0.00003 -0.00007 2.90200 R107 2.06423 -0.00021 -0.00022 0.00061 0.00038 2.06461 R108 2.06645 0.00011 0.00017 -0.00019 -0.00002 2.06643 R109 2.06989 0.00001 0.00001 -0.00003 -0.00002 2.06987 R110 2.07130 -0.00005 -0.00000 0.00010 0.00009 2.07139 R111 2.57609 0.00144 0.00007 0.00126 0.00133 2.57743 R112 2.57165 -0.00056 -0.00012 0.00048 0.00035 2.57201 R113 2.73453 0.00127 0.00090 -0.00126 -0.00035 2.73418 R114 2.60183 0.00182 0.00159 -0.00095 0.00065 2.60248 R115 2.83842 -0.00003 -0.00005 -0.00008 -0.00012 2.83830 R116 2.76009 -0.00235 -0.00374 0.00294 -0.00081 2.75928 R117 2.83666 0.00070 0.00004 0.00029 0.00033 2.83699 R118 2.07640 -0.00004 -0.00030 0.00060 0.00031 2.07671 R119 2.07632 0.00004 0.00019 -0.00028 -0.00008 2.07624 R120 2.06448 -0.00007 -0.00039 0.00065 0.00027 2.06475 R121 2.90531 0.00004 -0.00042 0.00030 -0.00012 2.90519 R122 2.06273 0.00026 0.00045 -0.00063 -0.00018 2.06255 R123 2.06662 -0.00010 -0.00002 0.00036 0.00034 2.06695 R124 2.07053 0.00013 0.00010 -0.00008 0.00002 2.07055 R125 2.07241 -0.00006 0.00000 0.00002 0.00002 2.07243 R126 2.59884 -0.00055 -0.00130 0.00052 -0.00078 2.59806 R127 2.56784 0.00051 0.00017 0.00032 0.00049 2.56833 R128 2.75092 -0.00063 -0.00005 -0.00014 -0.00018 2.75074 R129 2.58685 -0.00010 0.00007 0.00039 0.00045 2.58730 R130 2.83432 0.00003 0.00033 -0.00049 -0.00016 2.83417 R131 2.76358 0.00104 -0.00119 0.00100 -0.00020 2.76339 R132 2.83670 0.00110 -0.00007 0.00079 0.00072 2.83741 R133 2.07594 0.00002 -0.00001 0.00006 0.00004 2.07598 R134 2.07657 0.00001 0.00019 -0.00012 0.00007 2.07664 R135 2.06714 0.00002 0.00002 0.00001 0.00002 2.06717 R136 2.93668 0.00079 -0.00109 0.00140 0.00031 2.93699 R137 2.07324 0.00003 0.00026 -0.00021 0.00005 2.07329 R138 2.07080 -0.00004 -0.00010 0.00026 0.00016 2.07096 R139 2.95534 0.00010 0.00016 -0.00056 -0.00040 2.95494 R140 2.07395 -0.00001 -0.00036 0.00051 0.00015 2.07410 R141 2.07181 0.00008 0.00050 -0.00038 0.00012 2.07193 R142 2.38577 -0.00051 -0.00014 -0.00058 -0.00073 2.38504 R143 2.36913 -0.00050 0.00059 -0.00080 -0.00021 2.36892 R144 2.32154 0.00015 -0.00021 0.00074 0.00053 2.32208 R145 2.87991 0.00008 -0.00055 0.00004 -0.00051 2.87941 R146 2.07366 -0.00001 0.00010 -0.00012 -0.00002 2.07364 R147 2.06959 0.00000 -0.00037 -0.00002 -0.00039 2.06920 R148 2.06342 -0.00012 0.00007 -0.00029 -0.00022 2.06320 R149 1.90774 -0.00010 -0.00017 0.00000 -0.00017 1.90756 R150 1.90624 0.00008 -0.00003 0.00015 0.00012 1.90636 R151 2.31149 -0.00079 -0.00012 -0.00052 -0.00064 2.31086 R152 2.87911 0.00009 0.00031 0.00005 0.00037 2.87948 R153 2.07070 0.00002 0.00011 -0.00004 0.00008 2.07078 R154 2.06886 -0.00003 -0.00001 0.00002 0.00001 2.06887 R155 2.06590 -0.00001 -0.00003 -0.00004 -0.00007 2.06582 R156 1.94114 -0.00175 -0.00156 0.00042 -0.00114 1.94001 R157 1.90774 -0.00027 0.00015 -0.00067 -0.00052 1.90722 R158 2.32179 0.00046 0.00021 0.00008 0.00029 2.32208 R159 2.86996 -0.00015 0.00026 -0.00046 -0.00020 2.86976 R160 2.06442 -0.00008 0.00015 -0.00021 -0.00006 2.06437 R161 2.06642 -0.00009 -0.00070 0.00037 -0.00032 2.06609 R162 2.07051 -0.00008 0.00024 -0.00011 0.00013 2.07064 R163 1.93000 -0.00049 -0.00073 0.00088 0.00015 1.93015 R164 1.91448 0.00011 -0.00028 0.00070 0.00043 1.91490 A1 1.97747 -0.00025 -0.00292 0.00199 -0.00090 1.97658 A2 2.02753 0.00001 -0.00328 -0.00215 -0.00540 2.02213 A3 2.08680 0.00015 -0.00172 0.00377 0.00208 2.08888 A4 1.89934 0.00019 -0.00878 0.00645 -0.00234 1.89700 A5 1.92133 -0.00138 -0.00217 0.00372 0.00156 1.92289 A6 1.98786 0.00047 0.00367 -0.00618 -0.00252 1.98533 A7 1.90280 0.00026 0.00242 0.00171 0.00415 1.90695 A8 1.84758 -0.00030 0.00069 -0.00255 -0.00186 1.84572 A9 1.90222 0.00080 0.00421 -0.00305 0.00117 1.90339 A10 1.89504 0.00038 -0.00062 -0.00228 -0.00288 1.89216 A11 1.86681 0.00033 0.00248 -0.00075 0.00171 1.86852 A12 1.96100 -0.00138 -0.00296 0.00791 0.00495 1.96594 A13 1.87374 -0.00016 -0.00004 -0.00217 -0.00222 1.87153 A14 1.91749 0.00015 -0.00371 -0.00038 -0.00406 1.91343 A15 1.94665 0.00073 0.00498 -0.00278 0.00218 1.94883 A16 2.09788 -0.00069 -0.00420 0.00242 -0.00178 2.09609 A17 2.27546 0.00092 0.00189 0.00342 0.00531 2.28077 A18 1.90618 -0.00023 0.00183 -0.00482 -0.00299 1.90319 A19 1.81661 0.00028 -0.00185 0.00443 0.00258 1.81920 A20 2.15726 0.00019 -0.00029 0.00182 0.00153 2.15879 A21 1.99337 -0.00024 0.00088 -0.00215 -0.00127 1.99210 A22 2.13219 0.00007 -0.00049 0.00022 -0.00026 2.13193 A23 1.82111 -0.00005 0.00026 -0.00080 -0.00053 1.82058 A24 2.22891 0.00050 0.00077 -0.00109 -0.00031 2.22861 A25 2.21937 -0.00049 0.00017 0.00134 0.00151 2.22088 A26 1.88744 0.00025 -0.00107 0.00330 0.00222 1.88966 A27 2.26812 -0.00003 0.00104 -0.00181 -0.00078 2.26734 A28 2.12763 -0.00022 0.00003 -0.00148 -0.00145 2.12618 A29 2.11846 0.00084 -0.00053 0.00295 0.00242 2.12088 A30 2.01044 -0.00027 0.00204 -0.00276 -0.00072 2.00973 A31 2.15264 -0.00056 -0.00115 -0.00014 -0.00129 2.15135 A32 2.00446 -0.00050 0.00095 -0.00126 -0.00031 2.00415 A33 2.03356 -0.00031 0.00033 -0.00019 0.00015 2.03371 A34 2.10547 0.00083 -0.00263 0.00251 -0.00012 2.10535 A35 1.92765 0.00010 -0.00149 0.00237 0.00089 1.92854 A36 1.91073 -0.00209 0.00288 -0.00967 -0.00679 1.90394 A37 1.98536 0.00052 -0.00087 -0.00122 -0.00209 1.98328 A38 1.92027 0.00135 0.00142 0.00236 0.00378 1.92405 A39 1.84223 0.00003 -0.00065 0.00193 0.00128 1.84351 A40 1.87571 0.00024 -0.00136 0.00489 0.00351 1.87922 A41 1.91503 -0.00089 0.00028 -0.00093 -0.00068 1.91435 A42 1.90762 0.00335 0.00251 0.00416 0.00668 1.91430 A43 2.01369 -0.00439 -0.00603 -0.00410 -0.01015 2.00354 A44 1.87496 -0.00057 -0.00195 0.00091 -0.00103 1.87393 A45 1.86904 0.00083 0.00325 -0.00469 -0.00147 1.86757 A46 1.87840 0.00184 0.00212 0.00490 0.00704 1.88543 A47 1.76672 0.00783 -0.00518 -0.00502 -0.01020 1.75652 A48 2.06986 -0.00044 0.00136 0.00104 0.00240 2.07226 A49 2.03241 -0.00101 -0.00216 -0.00123 -0.00339 2.02901 A50 2.17743 0.00139 0.00108 -0.00034 0.00074 2.17817 A51 2.05451 0.00010 -0.00071 -0.00038 -0.00107 2.05344 A52 2.09195 0.00022 -0.00006 0.00114 0.00110 2.09306 A53 2.12001 -0.00038 -0.00118 0.00001 -0.00115 2.11886 A54 1.91666 -0.00051 -0.00201 0.00536 0.00335 1.92000 A55 1.93404 0.00010 0.00328 -0.00414 -0.00087 1.93318 A56 1.97053 0.00059 0.00039 -0.00395 -0.00356 1.96697 A57 1.92798 0.00037 -0.00266 0.00403 0.00136 1.92933 A58 1.83250 0.00009 -0.00008 0.00017 0.00010 1.83260 A59 1.87949 -0.00063 0.00081 -0.00117 -0.00034 1.87915 A60 1.91111 0.00016 0.00223 -0.00083 0.00141 1.91252 A61 1.89167 -0.00066 -0.00294 0.00123 -0.00172 1.88995 A62 1.96112 0.00106 0.00458 -0.00356 0.00102 1.96214 A63 1.89114 0.00013 -0.00033 0.00104 0.00070 1.89184 A64 1.87830 -0.00045 -0.00018 -0.00084 -0.00100 1.87730 A65 1.92936 -0.00026 -0.00342 0.00306 -0.00036 1.92900 A66 1.77203 -0.00133 -0.00315 0.00122 -0.00199 1.77004 A67 2.09238 0.00061 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Maximum Force 0.009790 0.002500 NO RMS Force 0.001247 0.001667 YES Maximum Displacement 0.411940 0.010000 NO RMS Displacement 0.051229 0.006667 NO Predicted change in Energy=-1.199444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 02:11:41 2025, MaxMem= 4026531840 cpu: 6.8 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.582906 6.335342 18.083417 2 1 0 22.001428 5.397775 18.127887 3 6 0 21.394952 6.948090 19.401422 4 1 0 20.324905 7.113468 19.561971 5 6 0 21.943326 6.003674 20.517491 6 1 0 23.041013 6.046413 20.499829 7 1 0 21.618394 6.417561 21.476228 8 6 0 21.492171 4.585957 20.346071 9 7 0 22.050185 3.793017 19.352171 10 6 0 21.360288 2.659469 19.412938 11 1 0 21.551054 1.807489 18.777760 12 7 0 20.396279 2.642890 20.382445 13 6 0 20.485991 3.881162 20.971962 14 1 0 19.840040 4.171973 21.784904 15 6 0 22.055170 8.326125 19.542160 16 8 0 21.821427 9.054059 20.501026 17 7 0 13.062364 2.992088 26.346623 18 1 0 13.556353 2.859856 27.221962 19 6 0 13.886946 2.847756 25.148766 20 1 0 14.174142 3.830120 24.760455 21 6 0 15.142521 2.024217 25.497325 22 1 0 14.844798 1.053908 25.908515 23 1 0 15.719722 1.830604 24.589165 24 16 0 16.260104 2.806998 26.724462 25 6 0 13.167569 2.134984 23.984920 26 8 0 13.501726 2.403406 22.827549 27 7 0 12.166987 3.559712 20.094404 28 1 0 12.888652 4.242211 20.282282 29 6 0 12.293943 2.759592 18.891366 30 1 0 11.448780 2.952734 18.221891 31 6 0 13.625426 3.053725 18.178680 32 1 0 14.458606 2.737543 18.813298 33 1 0 13.655597 2.471263 17.254267 34 16 0 13.849362 4.847495 17.819751 35 6 0 12.239904 1.245137 19.175590 36 8 0 11.753240 0.477313 18.337138 37 7 0 12.810800 0.841908 20.333276 38 1 0 13.052314 1.522820 21.055134 39 6 0 12.842857 -0.571634 20.710952 40 1 0 12.996476 -1.145190 19.792846 41 6 0 13.983082 -0.884704 21.697408 42 1 0 13.838120 -0.307115 22.614272 43 1 0 13.880581 -1.942866 21.968775 44 6 0 15.354579 -0.645048 21.144662 45 7 0 15.947373 -1.523615 20.254237 46 6 0 17.132933 -0.991727 20.020664 47 1 0 17.878075 -1.435678 19.377035 48 7 0 17.383393 0.174915 20.723224 49 6 0 16.231240 0.390012 21.426578 50 1 0 16.095144 1.248555 22.063945 51 6 0 11.453726 -0.908460 21.292308 52 8 0 11.189685 -0.864163 22.498605 53 26 0 18.990415 1.279309 20.667792 54 6 0 20.717211 -1.022992 18.822249 55 6 0 20.316314 0.085584 23.517883 56 6 0 17.224233 3.645727 22.471606 57 6 0 17.653609 2.558419 17.780032 58 7 0 20.248977 -0.144360 21.073994 59 6 0 20.885429 -1.010046 20.199223 60 6 0 21.751236 -1.937102 20.918410 61 6 0 21.634482 -1.613806 22.247003 62 6 0 20.701405 -0.508715 22.331130 63 6 0 22.310907 -2.265401 23.413616 64 6 0 22.621840 -2.987451 20.294953 65 6 0 24.087436 -2.510867 20.038832 66 6 0 25.152562 -3.142990 20.975853 67 8 0 26.345789 -2.969448 20.610215 68 8 0 24.798600 -3.734864 22.028801 69 7 0 18.798671 1.776445 22.625116 70 6 0 19.423938 1.148847 23.660677 71 6 0 19.046312 1.730066 24.930674 72 6 0 18.168644 2.750255 24.639875 73 6 0 18.021129 2.761721 23.190242 74 6 0 19.547101 1.256875 26.264679 75 6 0 17.472441 3.692142 25.577403 76 6 0 18.410754 4.514005 26.473175 77 7 0 17.688933 2.834070 20.209683 78 6 0 17.071326 3.678403 21.084857 79 6 0 16.226433 4.622369 20.385931 80 6 0 16.360022 4.335128 19.045689 81 6 0 17.273304 3.198647 18.965985 82 6 0 15.368310 5.648707 21.068682 83 6 0 15.727036 5.004454 17.860302 84 6 0 16.052251 6.501002 17.725960 85 7 0 19.138498 0.826887 18.682407 86 6 0 18.501998 1.471952 17.648518 87 6 0 18.873928 0.874533 16.374306 88 6 0 19.754214 -0.136319 16.653264 89 6 0 19.897579 -0.143478 18.108524 90 6 0 18.361537 1.323218 15.038094 91 6 0 20.458807 -1.066388 15.708275 92 6 0 19.863873 -2.499493 15.620153 93 6 0 20.778588 -3.612977 16.227254 94 8 0 21.716465 -3.256390 16.992861 95 8 0 20.466900 -4.780771 15.894741 96 1 0 17.272006 1.206452 14.959853 97 1 0 18.586296 2.381389 14.844811 98 1 0 18.810537 0.736885 14.231109 99 1 0 14.747486 5.179177 21.844440 100 1 0 15.969424 6.425095 21.561655 101 1 0 14.700118 6.145814 20.361420 102 1 0 19.632472 0.164634 26.290668 103 1 0 20.543276 1.660839 26.494686 104 1 0 18.868623 1.548485 27.070448 105 1 0 22.663145 -1.520439 24.139396 106 1 0 21.621841 -2.935906 23.949628 107 1 0 23.174066 -2.854457 23.077009 108 1 0 18.897833 -2.557617 16.137877 109 1 0 19.658480 -2.769253 14.577474 110 1 0 15.722922 7.067908 18.601476 111 1 0 17.133761 6.638925 17.617128 112 1 0 15.562826 6.923853 16.840311 113 1 0 19.009704 3.876416 27.129297 114 1 0 19.099733 5.084096 25.840685 115 1 0 17.845165 5.217596 27.094930 116 1 0 24.372339 -2.728747 19.004233 117 1 0 24.166107 -1.421503 20.150779 118 1 0 20.469079 -0.607330 14.711846 119 1 0 21.502498 -1.185625 16.020517 120 1 0 22.672167 -3.852531 20.962801 121 1 0 22.195484 -3.320959 19.343208 122 1 0 17.242558 2.945776 16.854670 123 1 0 16.661882 4.385218 23.030835 124 1 0 20.757353 -0.317190 24.422595 125 1 0 21.249530 -1.780207 18.243716 126 1 0 16.069015 4.514791 16.946763 127 1 0 16.860334 4.394868 25.007179 128 6 0 20.637565 6.523762 17.104462 129 8 0 19.804973 7.426741 17.141125 130 6 0 20.742008 5.554321 15.933572 131 1 0 21.558537 5.854464 15.264754 132 1 0 20.940648 4.531705 16.270866 133 1 0 19.807122 5.582706 15.370362 134 7 0 22.952888 8.640439 18.566576 135 1 0 23.029859 8.046831 17.753758 136 1 0 23.382973 9.552863 18.580327 137 6 0 12.001579 3.868159 26.366019 138 8 0 11.555517 4.386320 25.352162 139 6 0 11.370131 4.095542 27.734008 140 1 0 10.411306 3.566628 27.775234 141 1 0 11.991378 3.753054 28.567880 142 1 0 11.162605 5.162524 27.850376 143 7 0 12.283490 1.178860 24.327391 144 1 0 11.893299 0.533366 23.630965 145 1 0 12.072198 1.029358 25.302895 146 6 0 11.010733 3.572591 20.822012 147 8 0 10.067420 2.832218 20.553805 148 6 0 10.970606 4.565805 21.970093 149 1 0 10.783509 4.038322 22.908246 150 1 0 11.896146 5.136441 22.084645 151 1 0 10.139833 5.260555 21.803442 152 7 0 10.537591 -1.261858 20.351366 153 1 0 10.738583 -0.963600 19.395390 154 1 0 9.569922 -1.234548 20.650854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0242235 0.0159848 0.0151849 Leave Link 202 at Tue Apr 1 02:11:41 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18633.8263392413 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 02:11:41 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74400 LenP2D= 214700. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.25D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1226 1208 1209 1214 1226 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 02:11:45 2025, MaxMem= 4026531840 cpu: 60.8 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 02:11:45 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Lowest energy guess from the checkpoint file: "complex.chk" B after Tr= 0.010158 0.005055 -0.013662 Rot= 1.000000 0.000284 0.000257 0.000363 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.032165 0.007506 -0.027921 Rot= 1.000000 0.000238 0.000482 0.000252 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.14D-01 Max alpha theta= 4.472 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 02:11:48 2025, MaxMem= 4026531840 cpu: 55.9 elap: 3.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.78102470081 DIIS: error= 2.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.78102470081 IErMin= 1 ErrMin= 2.42D-03 ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-03 BMatP= 9.63D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 85.890 Goal= None Shift= 0.000 GapD= 85.890 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.33D-04 MaxDP=1.46D-02 OVMax= 2.95D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 E= -4819.79742677022 Delta-E= -0.016402069403 Rises=F Damp=F DIIS: error= 9.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79742677022 IErMin= 2 ErrMin= 9.89D-04 ErrMax= 9.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-04 BMatP= 9.63D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.89D-03 Coeff-Com: 0.704D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.697D-02 0.993D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=4.69D-02 DE=-1.64D-02 OVMax= 2.17D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-04 CP: 1.00D+00 7.57D-01 E= -4819.75643102401 Delta-E= 0.040995746203 Rises=F Damp=F DIIS: error= 7.42D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79742677022 IErMin= 2 ErrMin= 9.89D-04 ErrMax= 7.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-02 BMatP= 6.76D-04 IDIUse=3 WtCom= 1.04D-01 WtEn= 8.96D-01 Coeff-Com: -0.361D-01 0.947D+00 0.887D-01 Coeff-En: 0.000D+00 0.931D+00 0.693D-01 Coeff: -0.375D-02 0.932D+00 0.713D-01 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=5.57D-02 DE= 4.10D-02 OVMax= 1.62D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.39D-04 CP: 1.00D+00 7.94D-01 4.99D-01 E= -4819.77966174005 Delta-E= -0.023230716033 Rises=F Damp=F DIIS: error= 4.41D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79742677022 IErMin= 2 ErrMin= 9.89D-04 ErrMax= 4.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-02 BMatP= 6.76D-04 IDIUse=3 WtCom= 1.31D-01 WtEn= 8.69D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.462D-01 0.876D+00 0.816D-01 0.883D-01 Coeff-En: 0.000D+00 0.887D+00 0.544D-01 0.590D-01 Coeff: -0.605D-02 0.885D+00 0.580D-01 0.628D-01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=2.93D-02 DE=-2.32D-02 OVMax= 1.86D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 3.04D-05 CP: 1.00D+00 9.26D-01 4.71D-01 -1.10D-01 E= -4819.79032544789 Delta-E= -0.010663707842 Rises=F Damp=F DIIS: error= 3.23D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79742677022 IErMin= 2 ErrMin= 9.89D-04 ErrMax= 3.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-03 BMatP= 6.76D-04 IDIUse=3 WtCom= 1.50D-01 WtEn= 8.50D-01 EnCoef did 1 forward-backward iterations Coeff-Com: -0.460D-01 0.715D+00-0.464D-01 0.867D-01 0.291D+00 Coeff-En: 0.000D+00 0.780D+00 0.000D+00 0.493D-01 0.171D+00 Coeff: -0.688D-02 0.770D+00-0.694D-02 0.549D-01 0.189D+00 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=2.48D-02 DE=-1.07D-02 OVMax= 9.96D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.03D-05 CP: 1.00D+00 9.81D-01 1.14D-01 4.39D-01 2.83D-02 E= -4819.79611404571 Delta-E= -0.005788597817 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.79742677022 IErMin= 2 ErrMin= 9.89D-04 ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 6.76D-04 IDIUse=3 WtCom= 1.97D-01 WtEn= 8.03D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.359D-01 0.476D+00-0.349D-01-0.472D-01 0.285D+00 0.356D+00 Coeff-En: 0.000D+00 0.586D+00 0.000D+00 0.000D+00 0.180D+00 0.234D+00 Coeff: -0.708D-02 0.564D+00-0.688D-02-0.931D-02 0.201D+00 0.258D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.27D-05 MaxDP=1.14D-02 DE=-5.79D-03 OVMax= 6.86D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 7.71D-06 CP: 1.00D+00 1.04D+00 1.44D-01 -5.48D-02 4.90D-01 CP: 3.09D-01 E= -4819.79792361382 Delta-E= -0.001809568115 Rises=F Damp=F DIIS: error= 7.88D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.79792361382 IErMin= 7 ErrMin= 7.88D-04 ErrMax= 7.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-04 BMatP= 6.76D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.88D-03 EnCoef did 1 forward-backward iterations Coeff-Com: -0.168D-01 0.187D+00 0.295D-02 0.110D-01-0.235D-01 0.213D+00 Coeff-Com: 0.626D+00 Coeff-En: 0.000D+00 0.555D-01 0.000D+00 0.000D+00 0.000D+00 0.256D+00 Coeff-En: 0.688D+00 Coeff: -0.166D-01 0.186D+00 0.293D-02 0.109D-01-0.233D-01 0.213D+00 Coeff: 0.627D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=3.41D-03 DE=-1.81D-03 OVMax= 2.21D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 5.98D-06 CP: 1.00D+00 1.03D+00 1.37D-01 7.57D-02 3.66D-01 CP: 4.17D-01 8.56D-01 E= -4819.79829349990 Delta-E= -0.000369886082 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79829349990 IErMin= 8 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 4.00D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.577D-02 0.502D-01 0.731D-02-0.803D-02-0.635D-01 0.156D+00 Coeff-Com: 0.447D+00 0.416D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.576D-02 0.500D-01 0.729D-02-0.801D-02-0.634D-01 0.156D+00 Coeff: 0.447D+00 0.417D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=7.45D-04 DE=-3.70D-04 OVMax= 5.05D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 1.04D+00 1.20D-01 8.91D-02 3.10D-01 CP: 4.98D-01 1.00D+00 7.19D-01 E= -4819.79832315018 Delta-E= -0.000029650273 Rises=F Damp=F DIIS: error= 8.65D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.79832315018 IErMin= 9 ErrMin= 8.65D-05 ErrMax= 8.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 2.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-02 0.971D-02 0.397D-02-0.201D-01-0.252D-01 0.917D-01 Coeff-Com: 0.168D+00 0.253D+00 0.521D+00 Coeff: -0.169D-02 0.971D-02 0.397D-02-0.201D-01-0.252D-01 0.917D-01 Coeff: 0.168D+00 0.253D+00 0.521D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=4.35D-04 DE=-2.97D-05 OVMax= 1.59D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.04D+00 1.16D-01 8.28D-02 3.13D-01 CP: 5.35D-01 1.07D+00 8.82D-01 7.76D-01 E= -4819.79832654565 Delta-E= -0.000003395478 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79832654565 IErMin=10 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-07 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-03-0.169D-02 0.205D-02-0.126D-01-0.828D-02 0.365D-01 Coeff-Com: 0.524D-01 0.858D-01 0.361D+00 0.485D+00 Coeff: -0.293D-03-0.169D-02 0.205D-02-0.126D-01-0.828D-02 0.365D-01 Coeff: 0.524D-01 0.858D-01 0.361D+00 0.485D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.18D-04 DE=-3.40D-06 OVMax= 8.82D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 7.60D-07 CP: 1.00D+00 1.04D+00 1.17D-01 7.92D-02 3.16D-01 CP: 5.40D-01 1.13D+00 9.64D-01 1.01D+00 1.07D+00 E= -4819.79832721526 Delta-E= -0.000000669603 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79832721526 IErMin=11 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 4.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-03-0.620D-02-0.393D-03-0.205D-02 0.190D-02-0.566D-02 Coeff-Com: -0.149D-01-0.406D-01 0.125D+00 0.426D+00 0.516D+00 Coeff: 0.448D-03-0.620D-02-0.393D-03-0.205D-02 0.190D-02-0.566D-02 Coeff: -0.149D-01-0.406D-01 0.125D+00 0.426D+00 0.516D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.50D-04 DE=-6.70D-07 OVMax= 9.79D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 1.00D+00 1.04D+00 1.17D-01 7.58D-02 3.22D-01 CP: 5.45D-01 1.19D+00 1.06D+00 1.13D+00 1.54D+00 CP: 8.05D-01 E= -4819.79832743365 Delta-E= -0.000000218395 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79832743365 IErMin=11 ErrMin= 1.27D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-03-0.449D-02-0.719D-03 0.309D-02 0.215D-02-0.142D-01 Coeff-Com: -0.282D-01-0.704D-01-0.544D-02 0.138D+00 0.405D+00 0.575D+00 Coeff: 0.468D-03-0.449D-02-0.719D-03 0.309D-02 0.215D-02-0.142D-01 Coeff: -0.282D-01-0.704D-01-0.544D-02 0.138D+00 0.405D+00 0.575D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.94D-07 MaxDP=1.54D-04 DE=-2.18D-07 OVMax= 9.81D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 1.04D+00 1.16D-01 7.78D-02 3.18D-01 CP: 5.56D-01 1.24D+00 1.14D+00 1.29D+00 1.81D+00 CP: 1.17D+00 9.43D-01 E= -4819.79832782859 Delta-E= -0.000000394939 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79832782859 IErMin=13 ErrMin= 4.77D-06 ErrMax= 4.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.928D-03-0.383D-03 0.277D-02 0.207D-02-0.737D-02 Coeff-Com: -0.228D-01-0.491D-01-0.376D-01-0.861D-01 0.107D+00 0.493D+00 Coeff-Com: 0.599D+00 Coeff: 0.203D-03-0.928D-03-0.383D-03 0.277D-02 0.207D-02-0.737D-02 Coeff: -0.228D-01-0.491D-01-0.376D-01-0.861D-01 0.107D+00 0.493D+00 Coeff: 0.599D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.46D-07 MaxDP=1.35D-04 DE=-3.95D-07 OVMax= 8.23D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 1.05D+00 1.16D-01 7.94D-02 3.16D-01 CP: 5.66D-01 1.28D+00 1.22D+00 1.42D+00 2.09D+00 CP: 1.37D+00 1.49D+00 9.62D-01 E= -4819.79832793381 Delta-E= -0.000000105218 Rises=F Damp=F DIIS: error= 8.62D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79832793381 IErMin=13 ErrMin= 4.77D-06 ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 4.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-04 0.212D-02-0.214D-04 0.472D-03 0.299D-02 0.139D-02 Coeff-Com: -0.986D-02-0.107D-01-0.253D-01-0.194D+00-0.135D+00 0.183D+00 Coeff-Com: 0.590D+00 0.595D+00 Coeff: -0.961D-04 0.212D-02-0.214D-04 0.472D-03 0.299D-02 0.139D-02 Coeff: -0.986D-02-0.107D-01-0.253D-01-0.194D+00-0.135D+00 0.183D+00 Coeff: 0.590D+00 0.595D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.51D-07 MaxDP=1.23D-04 DE=-1.05D-07 OVMax= 7.71D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.05D+00 1.16D-01 8.06D-02 3.13D-01 CP: 5.75D-01 1.32D+00 1.28D+00 1.54D+00 2.34D+00 CP: 1.58D+00 1.77D+00 1.56D+00 8.45D-01 E= -4819.79832792134 Delta-E= 0.000000012464 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4819.79832793381 IErMin=13 ErrMin= 4.77D-06 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-08 BMatP= 4.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.174D-02-0.276D-03-0.177D-03 0.368D-02 0.937D-03 Coeff-Com: -0.334D-02 0.161D-02-0.910D-02-0.133D+00-0.116D+00 0.523D-01 Coeff-Com: 0.287D+00 0.440D+00 0.474D+00 Coeff: -0.109D-03 0.174D-02-0.276D-03-0.177D-03 0.368D-02 0.937D-03 Coeff: -0.334D-02 0.161D-02-0.910D-02-0.133D+00-0.116D+00 0.523D-01 Coeff: 0.287D+00 0.440D+00 0.474D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=6.30D-05 DE= 1.25D-08 OVMax= 2.36D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 7.38D-08 CP: 1.00D+00 1.05D+00 1.16D-01 7.95D-02 3.15D-01 CP: 5.76D-01 1.33D+00 1.30D+00 1.57D+00 2.43D+00 CP: 1.66D+00 1.89D+00 1.66D+00 1.16D+00 8.10D-01 E= -4819.79832799452 Delta-E= -0.000000073171 Rises=F Damp=F DIIS: error= 7.51D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79832799452 IErMin=13 ErrMin= 4.77D-06 ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 4.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-04 0.366D-03-0.383D-03-0.516D-04 0.278D-02-0.136D-02 Coeff-Com: 0.149D-02 0.645D-02 0.531D-02-0.369D-01-0.388D-01-0.167D-01 Coeff-Com: -0.181D-01 0.115D+00 0.416D+00 0.565D+00 Coeff: -0.355D-04 0.366D-03-0.383D-03-0.516D-04 0.278D-02-0.136D-02 Coeff: 0.149D-02 0.645D-02 0.531D-02-0.369D-01-0.388D-01-0.167D-01 Coeff: -0.181D-01 0.115D+00 0.416D+00 0.565D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=3.95D-05 DE=-7.32D-08 OVMax= 1.64D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 1.00D+00 1.05D+00 1.16D-01 7.88D-02 3.16D-01 CP: 5.76D-01 1.34D+00 1.32D+00 1.59D+00 2.48D+00 CP: 1.72D+00 2.00D+00 1.80D+00 1.27D+00 1.22D+00 CP: 1.04D+00 E= -4819.79832803235 Delta-E= -0.000000037831 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79832803235 IErMin=17 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.381D-03-0.181D-03 0.710D-04 0.106D-02-0.159D-02 Coeff-Com: 0.263D-02 0.595D-02 0.107D-01 0.101D-01 0.143D-02-0.299D-01 Coeff-Com: -0.111D+00-0.431D-01 0.190D+00 0.398D+00 0.566D+00 Coeff: 0.124D-04-0.381D-03-0.181D-03 0.710D-04 0.106D-02-0.159D-02 Coeff: 0.263D-02 0.595D-02 0.107D-01 0.101D-01 0.143D-02-0.299D-01 Coeff: -0.111D+00-0.431D-01 0.190D+00 0.398D+00 0.566D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.03D-05 DE=-3.78D-08 OVMax= 8.09D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.05D+00 1.16D-01 7.86D-02 3.17D-01 CP: 5.75D-01 1.34D+00 1.33D+00 1.60D+00 2.50D+00 CP: 1.74D+00 2.05D+00 1.90D+00 1.38D+00 1.43D+00 CP: 1.35D+00 1.20D+00 E= -4819.79832803741 Delta-E= -0.000000005060 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79832803741 IErMin=18 ErrMin= 6.82D-07 ErrMax= 6.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-04-0.526D-03 0.957D-04 0.887D-04-0.699D-03-0.465D-03 Coeff-Com: 0.149D-02 0.139D-02 0.749D-02 0.257D-01 0.190D-01-0.871D-02 Coeff-Com: -0.824D-01-0.831D-01-0.447D-01 0.327D-01 0.298D+00 0.835D+00 Coeff: 0.296D-04-0.526D-03 0.957D-04 0.887D-04-0.699D-03-0.465D-03 Coeff: 0.149D-02 0.139D-02 0.749D-02 0.257D-01 0.190D-01-0.871D-02 Coeff: -0.824D-01-0.831D-01-0.447D-01 0.327D-01 0.298D+00 0.835D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=1.69D-05 DE=-5.06D-09 OVMax= 5.65D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.05D+00 1.16D-01 7.86D-02 3.17D-01 CP: 5.76D-01 1.34D+00 1.33D+00 1.60D+00 2.52D+00 CP: 1.76D+00 2.09D+00 1.99D+00 1.50D+00 1.67D+00 CP: 1.64D+00 1.74D+00 1.53D+00 E= -4819.79832803861 Delta-E= -0.000000001208 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79832803861 IErMin=19 ErrMin= 5.51D-07 ErrMax= 5.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-04-0.981D-04 0.165D-03-0.145D-04-0.103D-02 0.673D-03 Coeff-Com: -0.760D-03-0.328D-02-0.164D-02 0.999D-02 0.116D-01 0.181D-01 Coeff-Com: -0.258D-02-0.317D-01-0.129D+00-0.181D+00-0.150D+00 0.695D+00 Coeff-Com: 0.765D+00 Coeff: 0.109D-04-0.981D-04 0.165D-03-0.145D-04-0.103D-02 0.673D-03 Coeff: -0.760D-03-0.328D-02-0.164D-02 0.999D-02 0.116D-01 0.181D-01 Coeff: -0.258D-02-0.317D-01-0.129D+00-0.181D+00-0.150D+00 0.695D+00 Coeff: 0.765D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.71D-08 MaxDP=1.78D-05 DE=-1.21D-09 OVMax= 4.93D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 9.45D-09 CP: 1.00D+00 1.05D+00 1.16D-01 7.88D-02 3.17D-01 CP: 5.76D-01 1.34D+00 1.33D+00 1.61D+00 2.53D+00 CP: 1.78D+00 2.11D+00 2.06D+00 1.58D+00 1.86D+00 CP: 1.92D+00 2.24D+00 2.42D+00 1.36D+00 E= -4819.79832803812 Delta-E= 0.000000000498 Rises=F Damp=F DIIS: error= 4.76D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79832803861 IErMin=20 ErrMin= 4.76D-07 ErrMax= 4.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-05 0.120D-03 0.799D-04-0.450D-04-0.452D-03 0.567D-03 Coeff-Com: -0.929D-03-0.331D-02-0.472D-02-0.156D-03 0.654D-02 0.208D-01 Coeff-Com: 0.208D-01-0.700D-03-0.803D-01-0.129D+00-0.236D+00 0.124D+00 Coeff-Com: 0.461D+00 0.820D+00 Coeff: -0.285D-05 0.120D-03 0.799D-04-0.450D-04-0.452D-03 0.567D-03 Coeff: -0.929D-03-0.331D-02-0.472D-02-0.156D-03 0.654D-02 0.208D-01 Coeff: 0.208D-01-0.700D-03-0.803D-01-0.129D+00-0.236D+00 0.124D+00 Coeff: 0.461D+00 0.820D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=1.21D-05 DE= 4.98D-10 OVMax= 2.57D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79832803871 Delta-E= -0.000000000593 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79832803871 IErMin=20 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-05 0.115D-03-0.162D-04 0.216D-04 0.125D-03-0.426D-03 Coeff-Com: -0.153D-02-0.341D-02-0.260D-02 0.293D-02 0.104D-01 0.129D-01 Coeff-Com: 0.683D-02-0.173D-01-0.296D-01-0.131D+00-0.156D+00 0.881D-01 Coeff-Com: 0.718D+00 0.503D+00 Coeff: -0.500D-05 0.115D-03-0.162D-04 0.216D-04 0.125D-03-0.426D-03 Coeff: -0.153D-02-0.341D-02-0.260D-02 0.293D-02 0.104D-01 0.129D-01 Coeff: 0.683D-02-0.173D-01-0.296D-01-0.131D+00-0.156D+00 0.881D-01 Coeff: 0.718D+00 0.503D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=4.80D-06 DE=-5.93D-10 OVMax= 1.15D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 E= -4819.79832803875 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79832803875 IErMin=19 ErrMin= 1.04D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-12 BMatP= 2.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-05 0.327D-04 0.148D-04 0.153D-04-0.818D-04-0.346D-03 Coeff-Com: -0.124D-02-0.371D-03 0.199D-02 0.229D-02 0.322D-02 0.473D-03 Coeff-Com: -0.306D-02-0.500D-02-0.399D-01-0.104D+00-0.153D-01 0.303D+00 Coeff-Com: 0.322D+00 0.536D+00 Coeff: -0.152D-05 0.327D-04 0.148D-04 0.153D-04-0.818D-04-0.346D-03 Coeff: -0.124D-02-0.371D-03 0.199D-02 0.229D-02 0.322D-02 0.473D-03 Coeff: -0.306D-02-0.500D-02-0.399D-01-0.104D+00-0.153D-01 0.303D+00 Coeff: 0.322D+00 0.536D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=1.76D-06 DE=-4.37D-11 OVMax= 4.20D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 5.32D-09 CP: 1.00D+00 1.17D+00 E= -4819.79832803894 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 9.77D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79832803894 IErMin=20 ErrMin= 9.77D-08 ErrMax= 9.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 9.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-04 0.217D-04-0.358D-04 0.142D-03 0.437D-03 0.325D-03 Coeff-Com: 0.807D-03 0.866D-03-0.294D-02-0.341D-02-0.257D-02 0.866D-02 Coeff-Com: 0.137D-01 0.193D-01-0.423D-01-0.450D-01-0.663D-02 0.496D-01 Coeff-Com: 0.357D+00 0.652D+00 Coeff: -0.153D-04 0.217D-04-0.358D-04 0.142D-03 0.437D-03 0.325D-03 Coeff: 0.807D-03 0.866D-03-0.294D-02-0.341D-02-0.257D-02 0.866D-02 Coeff: 0.137D-01 0.193D-01-0.423D-01-0.450D-01-0.663D-02 0.496D-01 Coeff: 0.357D+00 0.652D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.86D-09 MaxDP=8.39D-07 DE=-1.89D-10 OVMax= 3.14D-06 SCF Done: E(RB3LYP) = -4819.79832804 A.U. after 23 cycles NFock= 23 Conv=0.49D-08 -V/T= 2.0168 KE= 4.740344097865D+03 PE=-4.863581790685D+04 EE= 2.044184914171D+04 Leave Link 502 at Tue Apr 1 02:20:55 2025, MaxMem= 4026531840 cpu: 9815.7 elap: 546.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 02:20:55 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74400 LenP2D= 214700. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 02:20:55 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 02:20:55 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 02:22:14 2025, MaxMem= 4026531840 cpu: 1405.8 elap: 78.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.60967639D+01 2.38291922D+00-7.31015708D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000146252 -0.002116993 0.001030437 2 1 -0.000217864 0.000502945 0.000420040 3 6 0.000328216 -0.000011698 0.000400003 4 1 -0.000153617 -0.000421212 -0.000020049 5 6 -0.000250210 -0.000111454 -0.000456178 6 1 -0.000051317 -0.000183751 -0.000343690 7 1 0.000061081 0.000175834 0.000009689 8 6 0.000015242 -0.000388273 -0.000704755 9 7 -0.000032345 0.000623832 -0.001157529 10 6 0.000574883 0.001125751 -0.000417116 11 1 0.000043172 0.000101533 0.000047788 12 7 -0.000235545 0.000381571 0.001266396 13 6 -0.000213480 -0.000521015 0.000409321 14 1 -0.000205042 0.000000385 0.000088938 15 6 -0.000771161 0.000634232 0.000261205 16 8 0.000195928 -0.000153352 -0.000255644 17 7 -0.000274964 0.000397910 -0.000001400 18 1 -0.000137538 -0.000006599 -0.000020910 19 6 0.000025338 -0.000340934 -0.000098823 20 1 -0.000137546 0.000026788 0.000020086 21 6 0.000386389 -0.000046163 -0.000357517 22 1 -0.000211462 -0.000074356 -0.000159192 23 1 0.000050804 -0.000170919 0.000243581 24 16 0.000033741 0.000018437 -0.000159064 25 6 0.000453478 0.000205026 -0.000132956 26 8 -0.000262138 -0.000070465 0.000532298 27 7 0.000012767 -0.000025081 0.000017737 28 1 -0.000093050 -0.000094331 0.000149572 29 6 0.000008753 0.000001121 0.000007918 30 1 -0.000075162 0.000250999 0.000139226 31 6 0.000181599 0.000004601 -0.000336025 32 1 0.000030047 -0.000043620 0.000035734 33 1 0.000033468 0.000081695 -0.000008812 34 16 0.000057134 0.000109212 -0.000387452 35 6 -0.001112772 -0.000165305 0.000279247 36 8 0.000794296 -0.000439259 0.000452850 37 7 0.000467502 -0.000416969 -0.000109623 38 1 0.000348165 0.000379583 -0.000466865 39 6 -0.000514623 0.000784354 -0.000130008 40 1 0.000067814 -0.000016813 0.000032905 41 6 0.000124202 -0.000664025 -0.000198885 42 1 0.000125478 -0.000096238 -0.000397387 43 1 -0.000004711 -0.000209473 0.000208100 44 6 0.000440043 -0.000043110 0.000146133 45 7 -0.000342821 0.000123077 -0.000785778 46 6 -0.000588548 -0.000108885 0.000295001 47 1 0.000004897 -0.000059824 0.000027325 48 7 -0.000104347 0.000206095 0.000436995 49 6 0.000207063 0.000148578 0.000125816 50 1 0.000015473 -0.000028961 -0.000057676 51 6 0.001366481 -0.003156208 0.001137473 52 8 0.000245251 0.001957394 -0.000042422 53 26 -0.000098286 0.000344151 -0.000678088 54 6 0.000320144 0.000800261 0.000922252 55 6 -0.000109780 0.000106366 0.000113083 56 6 -0.000321665 0.000363884 -0.000458383 57 6 0.000070512 -0.000044105 0.000060247 58 7 0.000212358 -0.000070025 0.001296976 59 6 0.000017668 0.000485314 -0.000718430 60 6 0.000172715 -0.000046270 0.000101280 61 6 -0.000391614 -0.000490226 -0.000058661 62 6 -0.000288247 0.000449762 -0.000555404 63 6 0.000083679 -0.000094191 -0.000020054 64 6 -0.000079649 0.000183946 -0.000027362 65 6 -0.000092382 -0.001075045 0.000115338 66 6 -0.000063429 0.003719079 0.000841048 67 8 -0.000042066 -0.000913505 -0.000382846 68 8 -0.000357759 -0.001386137 -0.000327621 69 7 -0.000524219 0.000183168 -0.000123563 70 6 0.000198722 -0.000005871 0.000318641 71 6 0.000074799 -0.000087693 0.000004491 72 6 0.000042187 -0.000046174 0.000147721 73 6 0.000784942 -0.000093390 -0.000039021 74 6 0.000061588 0.000004353 -0.000010737 75 6 -0.000328521 -0.000147299 0.000368868 76 6 0.000124515 0.000019968 -0.000166462 77 7 -0.000135249 0.000013170 -0.000674017 78 6 0.000039992 0.000081419 0.000423225 79 6 -0.000042216 -0.000165436 0.000232309 80 6 0.000679052 -0.000246870 -0.000406573 81 6 -0.000291928 0.000169213 0.000334408 82 6 0.000023365 0.000097750 -0.000094196 83 6 -0.000177909 -0.000208316 0.000084810 84 6 -0.000098381 0.000032595 -0.000218115 85 7 0.000333354 -0.000638922 0.000014854 86 6 -0.000162993 0.000426578 -0.000163909 87 6 0.000057150 -0.000177779 -0.000014148 88 6 0.000241781 0.000115139 0.000160817 89 6 -0.000604070 0.000245448 0.000479029 90 6 -0.000021071 0.000044298 -0.000022380 91 6 0.000305762 -0.000139845 0.000181540 92 6 0.000007741 -0.000195977 -0.000395136 93 6 0.000715037 -0.001769428 0.000209069 94 8 0.000251633 0.000042961 -0.000851658 95 8 -0.000435992 0.000618206 -0.000273682 96 1 0.000009424 -0.000017248 -0.000014894 97 1 -0.000019760 0.000007976 -0.000003805 98 1 -0.000002434 0.000044252 -0.000038582 99 1 0.000080441 0.000060821 0.000000397 100 1 0.000053734 0.000031879 0.000034484 101 1 -0.000052782 -0.000153483 0.000278942 102 1 0.000048835 0.000015547 -0.000025165 103 1 -0.000002207 0.000032582 0.000042387 104 1 -0.000066291 0.000027713 0.000068707 105 1 0.000030748 -0.000023345 0.000006442 106 1 0.000135015 -0.000037043 -0.000017299 107 1 0.000013169 0.000036428 0.000054995 108 1 -0.000033669 0.000293006 0.000228588 109 1 -0.000020810 0.000030056 0.000064479 110 1 0.000185637 0.000008173 -0.000207627 111 1 0.000106849 0.000022074 0.000152459 112 1 0.000077962 0.000022657 0.000039071 113 1 -0.000004928 -0.000047426 0.000001675 114 1 0.000025379 0.000042658 0.000037694 115 1 -0.000019949 -0.000042979 -0.000053982 116 1 -0.000176600 -0.000155486 -0.000138833 117 1 0.000418064 -0.000162985 -0.000127671 118 1 -0.000251916 -0.000047738 -0.000063148 119 1 -0.000123960 0.000369716 -0.000063786 120 1 0.000335085 0.000140747 0.000147672 121 1 -0.000266433 -0.000129350 0.000040454 122 1 -0.000154504 0.000253020 -0.000113056 123 1 0.000030494 -0.000102380 -0.000160040 124 1 -0.000016507 -0.000008609 0.000036677 125 1 -0.000349743 -0.000411066 -0.000265034 126 1 0.000200128 -0.000210949 -0.000165594 127 1 0.000147573 -0.000050891 0.000017974 128 6 -0.000079257 0.000945991 -0.000522358 129 8 0.000044526 -0.000625330 0.000354783 130 6 -0.000233723 -0.000033489 -0.000195482 131 1 0.000114071 -0.000183356 0.000140632 132 1 -0.000039869 -0.000114628 0.000029383 133 1 0.000030842 0.000038426 -0.000000180 134 7 0.001023061 -0.000251573 0.000288032 135 1 -0.000101290 0.000291588 -0.000064476 136 1 -0.000218745 0.000146536 -0.000158425 137 6 -0.000382318 -0.000512827 0.000056958 138 8 0.000101072 0.000122637 0.000064533 139 6 0.000128543 0.000151206 0.000060054 140 1 -0.000010383 0.000043459 -0.000067723 141 1 -0.000015861 0.000012825 -0.000014391 142 1 0.000004466 0.000023089 0.000060983 143 7 -0.000060331 -0.000955392 -0.000547354 144 1 -0.000467578 0.000365400 0.000453844 145 1 -0.000191292 -0.000079289 -0.000038054 146 6 -0.000458321 0.000777789 -0.000287476 147 8 0.000063780 0.000122591 -0.000057674 148 6 -0.000066430 -0.000047470 0.000107727 149 1 0.000047490 0.000109454 0.000144164 150 1 -0.000027659 0.000141534 -0.000157694 151 1 -0.000093188 -0.000232443 0.000087402 152 7 -0.000326976 0.001146270 -0.000823429 153 1 -0.000257343 0.000361915 0.000759900 154 1 0.000130707 -0.000163428 -0.000213879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719079 RMS 0.000434353 Leave Link 716 at Tue Apr 1 02:22:14 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005244572 RMS 0.000567108 Search for a local minimum. Step number 18 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56711D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 16 18 DE= -4.57D-04 DEPred=-1.20D-03 R= 3.81D-01 Trust test= 3.81D-01 RLast= 3.32D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00231 0.00235 0.00246 0.00249 Eigenvalues --- 0.00251 0.00261 0.00266 0.00275 0.00290 Eigenvalues --- 0.00352 0.00388 0.00447 0.00461 0.00471 Eigenvalues --- 0.00513 0.00533 0.00591 0.00614 0.00760 Eigenvalues --- 0.00773 0.00778 0.00784 0.00787 0.00807 Eigenvalues --- 0.00834 0.00913 0.00943 0.00953 0.01009 Eigenvalues --- 0.01060 0.01078 0.01090 0.01116 0.01144 Eigenvalues --- 0.01183 0.01191 0.01293 0.01321 0.01328 Eigenvalues --- 0.01350 0.01368 0.01384 0.01398 0.01411 Eigenvalues --- 0.01424 0.01466 0.01506 0.01526 0.01543 Eigenvalues --- 0.01562 0.01590 0.01612 0.01617 0.01668 Eigenvalues --- 0.01727 0.01780 0.01804 0.01858 0.01895 Eigenvalues --- 0.01901 0.01915 0.01927 0.01951 0.01961 Eigenvalues --- 0.01993 0.02006 0.02009 0.02027 0.02031 Eigenvalues --- 0.02039 0.02062 0.02079 0.02097 0.02110 Eigenvalues --- 0.02124 0.02161 0.02177 0.02184 0.02202 Eigenvalues --- 0.02205 0.02222 0.02223 0.02240 0.02257 Eigenvalues --- 0.02314 0.02351 0.02389 0.02409 0.02498 Eigenvalues --- 0.02561 0.02634 0.02778 0.02918 0.03190 Eigenvalues --- 0.03208 0.03432 0.03693 0.03709 0.03860 Eigenvalues --- 0.03975 0.04077 0.04095 0.04223 0.04241 Eigenvalues --- 0.04313 0.04448 0.04560 0.04609 0.04754 Eigenvalues --- 0.04998 0.05016 0.05095 0.05145 0.05165 Eigenvalues --- 0.05263 0.05340 0.05358 0.05400 0.05410 Eigenvalues --- 0.05438 0.05483 0.05531 0.05570 0.05616 Eigenvalues --- 0.05655 0.05693 0.05759 0.05785 0.05935 Eigenvalues --- 0.06101 0.06192 0.06274 0.06377 0.06791 Eigenvalues --- 0.06863 0.06892 0.06961 0.07076 0.07086 Eigenvalues --- 0.07093 0.07099 0.07113 0.07192 0.07209 Eigenvalues --- 0.07211 0.07256 0.07310 0.07389 0.07443 Eigenvalues --- 0.07495 0.07530 0.07901 0.08567 0.08974 Eigenvalues --- 0.09133 0.09325 0.09464 0.09488 0.09617 Eigenvalues --- 0.09667 0.09739 0.09757 0.10507 0.10907 Eigenvalues --- 0.11275 0.11675 0.11982 0.12369 0.12722 Eigenvalues --- 0.12846 0.12918 0.13101 0.13136 0.13233 Eigenvalues --- 0.13329 0.14050 0.14083 0.14533 0.14977 Eigenvalues --- 0.15605 0.15762 0.15785 0.15875 0.15950 Eigenvalues --- 0.15965 0.15985 0.15990 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16005 0.16007 0.16012 0.16017 Eigenvalues --- 0.16044 0.16055 0.16072 0.16182 0.16380 Eigenvalues --- 0.16661 0.17166 0.17210 0.17370 0.17531 Eigenvalues --- 0.17936 0.18609 0.18918 0.19144 0.19321 Eigenvalues --- 0.19398 0.19421 0.19704 0.19944 0.20290 Eigenvalues --- 0.20883 0.21143 0.21240 0.21695 0.21818 Eigenvalues --- 0.21937 0.22031 0.22238 0.22375 0.22518 Eigenvalues --- 0.22674 0.22708 0.22881 0.22963 0.23295 Eigenvalues --- 0.23346 0.23516 0.23670 0.23707 0.23761 Eigenvalues --- 0.23792 0.23836 0.23858 0.24106 0.24186 Eigenvalues --- 0.24325 0.24474 0.24534 0.24633 0.24750 Eigenvalues --- 0.24892 0.24912 0.24939 0.24965 0.24970 Eigenvalues --- 0.24975 0.24978 0.24980 0.24985 0.24988 Eigenvalues --- 0.24990 0.24994 0.24995 0.24996 0.24997 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25032 0.25176 0.25218 0.25510 0.25903 Eigenvalues --- 0.26416 0.26616 0.26789 0.27013 0.27638 Eigenvalues --- 0.27784 0.27976 0.28195 0.28328 0.28497 Eigenvalues --- 0.28614 0.28692 0.28716 0.28985 0.29614 Eigenvalues --- 0.30318 0.30538 0.30586 0.30975 0.31293 Eigenvalues --- 0.31386 0.31742 0.32364 0.32399 0.32434 Eigenvalues --- 0.32500 0.32546 0.32815 0.33088 0.33488 Eigenvalues --- 0.33556 0.33820 0.33878 0.33896 0.33910 Eigenvalues --- 0.33936 0.33942 0.33958 0.33981 0.33988 Eigenvalues --- 0.33997 0.34057 0.34061 0.34072 0.34131 Eigenvalues --- 0.34147 0.34179 0.34190 0.34193 0.34195 Eigenvalues --- 0.34201 0.34208 0.34219 0.34230 0.34254 Eigenvalues --- 0.34261 0.34275 0.34282 0.34298 0.34323 Eigenvalues --- 0.34347 0.34375 0.34388 0.34398 0.34408 Eigenvalues --- 0.34423 0.34424 0.34433 0.34440 0.34483 Eigenvalues --- 0.34489 0.34495 0.34504 0.34509 0.34518 Eigenvalues --- 0.34525 0.34529 0.34594 0.34612 0.34614 Eigenvalues --- 0.34731 0.34818 0.34844 0.35360 0.35518 Eigenvalues --- 0.35656 0.35721 0.35736 0.36057 0.36079 Eigenvalues --- 0.36125 0.36218 0.36271 0.36369 0.36604 Eigenvalues --- 0.36731 0.37433 0.37674 0.38462 0.38730 Eigenvalues --- 0.38922 0.39483 0.39874 0.40570 0.41726 Eigenvalues --- 0.42017 0.42433 0.42905 0.43181 0.44199 Eigenvalues --- 0.44602 0.44701 0.44816 0.45079 0.45286 Eigenvalues --- 0.45308 0.45458 0.45631 0.45669 0.45974 Eigenvalues --- 0.46019 0.46188 0.46232 0.46732 0.46818 Eigenvalues --- 0.47484 0.47954 0.48146 0.48564 0.48818 Eigenvalues --- 0.48945 0.48975 0.49535 0.49907 0.50386 Eigenvalues --- 0.50682 0.50938 0.51406 0.51559 0.52167 Eigenvalues --- 0.52787 0.53097 0.53289 0.54072 0.57628 Eigenvalues --- 0.60572 0.61874 0.76652 0.79270 0.80919 Eigenvalues --- 0.83054 0.85654 0.90596 0.91052 0.92111 Eigenvalues --- 0.92952 0.93458 0.93553 0.94641 1.22819 Eigenvalues --- 3.34213 RFO step: Lambda=-1.06746565D-03 EMin= 1.85849634D-03 Quartic linear search produced a step of -0.31994. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.04494162 RMS(Int)= 0.00028855 Iteration 2 RMS(Cart)= 0.00064411 RMS(Int)= 0.00001966 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001966 ITry= 1 IFail=0 DXMaxC= 2.91D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94207 -0.00053 -0.00020 -0.00040 -0.00060 1.94147 R2 2.76954 -0.00050 -0.00057 0.00121 0.00064 2.77018 R3 2.59624 0.00026 0.00024 -0.00034 -0.00010 2.59615 R4 2.06847 0.00008 -0.00009 0.00060 0.00051 2.06898 R5 2.95079 -0.00206 -0.00133 -0.00019 -0.00152 2.94927 R6 2.89978 0.00066 0.00074 -0.00127 -0.00053 2.89925 R7 2.07617 -0.00005 -0.00027 0.00078 0.00051 2.07668 R8 2.06669 0.00006 0.00020 -0.00042 -0.00022 2.06647 R9 2.83008 -0.00134 -0.00116 0.00130 0.00014 2.83022 R10 2.62391 -0.00021 0.00018 -0.00051 -0.00033 2.62358 R11 2.60541 -0.00007 -0.00009 -0.00026 -0.00035 2.60506 R12 2.51027 -0.00067 -0.00025 0.00040 0.00015 2.51042 R13 2.04030 -0.00010 -0.00001 -0.00010 -0.00010 2.04020 R14 2.58384 0.00092 0.00042 -0.00102 -0.00060 2.58324 R15 2.59719 -0.00097 -0.00047 0.00070 0.00023 2.59741 R16 3.74014 -0.00033 -0.00040 0.00124 0.00083 3.74098 R17 2.03766 0.00019 0.00013 0.00012 0.00025 2.03791 R18 2.31748 -0.00033 0.00023 -0.00077 -0.00054 2.31694 R19 2.57479 0.00046 -0.00039 0.00203 0.00164 2.57642 R20 1.91575 -0.00008 -0.00003 -0.00005 -0.00008 1.91567 R21 2.76161 0.00047 0.00052 -0.00070 -0.00018 2.76143 R22 2.60010 0.00004 0.00028 -0.00173 -0.00145 2.59865 R23 2.06863 -0.00002 -0.00001 0.00033 0.00032 2.06895 R24 2.91299 0.00059 0.00006 0.00038 0.00044 2.91342 R25 2.91538 0.00029 -0.00073 -0.00162 -0.00234 2.91304 R26 2.06942 0.00006 0.00013 -0.00008 0.00005 2.06946 R27 2.06612 -0.00015 -0.00039 0.00071 0.00032 2.06645 R28 3.46784 0.00096 0.00076 -0.00465 -0.00389 3.46395 R29 3.57002 0.00097 0.00137 -0.00297 -0.00160 3.56842 R30 2.33228 -0.00059 0.00011 -0.00047 -0.00036 2.33192 R31 2.54451 0.00091 -0.00020 0.00002 -0.00018 2.54433 R32 1.91031 -0.00010 -0.00001 -0.00002 -0.00004 1.91027 R33 2.74083 0.00047 0.00117 -0.00219 -0.00102 2.73981 R34 2.58174 0.00037 0.00012 -0.00033 -0.00021 2.58154 R35 2.06992 0.00002 0.00004 -0.00014 -0.00010 2.06982 R36 2.90753 0.00027 0.00103 -0.00030 0.00073 2.90826 R37 2.91366 0.00068 0.00261 -0.00367 -0.00105 2.91261 R38 2.06742 0.00006 0.00002 -0.00004 -0.00002 2.06740 R39 2.06553 -0.00004 0.00006 -0.00023 -0.00018 2.06535 R40 3.48273 -0.00036 0.00048 0.00107 0.00155 3.48429 R41 3.56149 -0.00013 0.00032 0.00022 0.00054 3.56203 R42 2.33700 -0.00035 -0.00055 0.00170 0.00114 2.33814 R43 2.55550 -0.00010 0.00074 -0.00204 -0.00130 2.55420 R44 1.92997 0.00001 0.00009 0.00047 0.00056 1.93054 R45 2.76557 0.00004 0.00118 -0.00083 0.00036 2.76593 R46 2.06619 -0.00001 0.00006 -0.00021 -0.00015 2.06604 R47 2.90994 -0.00078 -0.00090 0.00341 0.00251 2.91245 R48 2.91601 -0.00077 0.00063 -0.00175 -0.00112 2.91489 R49 2.06600 -0.00040 -0.00040 -0.00023 -0.00063 2.06537 R50 2.07341 0.00025 0.00049 -0.00071 -0.00023 2.07318 R51 2.83079 -0.00078 -0.00043 0.00072 0.00028 2.83107 R52 2.61585 0.00013 0.00004 -0.00083 -0.00080 2.61505 R53 2.61805 -0.00101 -0.00013 0.00123 0.00109 2.61913 R54 2.49488 0.00028 -0.00021 0.00008 -0.00013 2.49475 R55 2.04107 0.00001 0.00024 -0.00028 -0.00003 2.04104 R56 2.61669 0.00041 0.00024 -0.00163 -0.00139 2.61530 R57 2.58308 -0.00128 -0.00025 0.00120 0.00095 2.58403 R58 3.68631 -0.00061 0.00006 0.00274 0.00278 3.68909 R59 2.03692 -0.00006 -0.00003 0.00003 -0.00001 2.03691 R60 2.33504 -0.00002 0.00011 -0.00011 0.00000 2.33504 R61 2.57000 0.00015 0.00001 -0.00013 -0.00012 2.56988 R62 3.67201 -0.00024 0.00008 0.00066 0.00074 3.67275 R63 3.83341 -0.00002 -0.00028 0.00254 0.00225 3.83566 R64 3.92818 0.00002 -0.00082 -0.00105 -0.00187 3.92630 R65 3.85817 0.00047 0.00025 0.00058 0.00083 3.85900 R66 2.62156 -0.00008 0.00015 -0.00062 -0.00046 2.62110 R67 2.64207 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-3.11797 D306 -3.13510 0.00009 0.00034 -0.00155 -0.00121 -3.13631 D307 0.00350 0.00035 0.00127 -0.00225 -0.00099 0.00252 D308 -0.03151 -0.00067 0.00078 -0.00520 -0.00441 -0.03592 D309 3.12158 -0.00085 -0.00320 -0.00067 -0.00388 3.11770 D310 3.13167 -0.00061 0.00118 -0.00509 -0.00390 3.12777 D311 0.00158 -0.00079 -0.00280 -0.00056 -0.00336 -0.00179 D312 3.13120 0.00049 0.00173 0.00360 0.00533 3.13653 D313 -0.01567 0.00016 -0.00101 0.00691 0.00590 -0.00977 D314 -0.00742 0.00024 0.00081 0.00430 0.00511 -0.00231 D315 3.12890 -0.00009 -0.00194 0.00761 0.00567 3.13457 D316 0.00785 -0.00069 -0.00241 -0.00434 -0.00675 0.00110 D317 -3.13418 -0.00084 -0.00272 -0.00144 -0.00417 -3.13836 D318 -3.12812 -0.00034 0.00051 -0.00787 -0.00736 -3.13548 D319 0.01303 -0.00048 0.00021 -0.00498 -0.00478 0.00825 D320 -0.66588 0.00025 0.00006 0.00286 0.00293 -0.66295 D321 1.41847 0.00025 0.00004 0.00275 0.00280 1.42127 D322 -2.75221 0.00023 0.00041 0.00150 0.00191 -2.75031 D323 2.46916 -0.00017 -0.00335 0.00698 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3.08931 D342 3.07163 0.00011 -0.00006 0.00079 0.00073 3.07236 D343 -1.13252 0.00014 0.00048 -0.00073 -0.00026 -1.13278 D344 0.95400 0.00014 0.00014 0.00057 0.00070 0.95470 D345 0.01103 -0.00076 0.00054 -0.00522 -0.00468 0.00635 D346 -3.12937 -0.00066 -0.00059 0.00031 -0.00027 -3.12965 D347 3.14059 -0.00074 -0.00050 -0.00156 -0.00206 3.13854 D348 0.00019 -0.00064 -0.00163 0.00397 0.00235 0.00254 D349 0.01482 0.00018 -0.00037 0.00162 0.00124 0.01606 D350 3.14033 0.00060 -0.00021 0.00172 0.00150 -3.14136 D351 -3.11488 0.00016 0.00065 -0.00201 -0.00136 -3.11624 D352 0.01063 0.00058 0.00081 -0.00191 -0.00111 0.00952 D353 3.13147 0.00056 0.00074 0.00089 0.00164 3.13310 D354 -0.04350 0.00041 -0.00173 0.00790 0.00616 -0.03734 D355 -0.01130 0.00047 0.00185 -0.00458 -0.00272 -0.01402 D356 3.09692 0.00032 -0.00062 0.00244 0.00181 3.09872 D357 0.01673 -0.00011 -0.00126 0.00317 0.00190 0.01863 D358 -3.12776 -0.00015 0.00013 -0.00211 -0.00201 -3.12978 D359 -3.08885 0.00009 0.00145 -0.00442 -0.00298 -3.09183 D360 0.04984 0.00005 0.00284 -0.00970 -0.00689 0.04295 D361 -0.89239 0.00021 0.00014 0.00323 0.00338 -0.88901 D362 1.19118 0.00011 0.00023 0.00211 0.00235 1.19354 D363 -2.98547 0.00024 0.00097 0.00132 0.00229 -2.98318 D364 2.20745 -0.00000 -0.00298 0.01203 0.00904 2.21649 D365 -1.99217 -0.00010 -0.00289 0.01091 0.00802 -1.98415 D366 0.11436 0.00003 -0.00216 0.01012 0.00795 0.12232 D367 3.10771 0.00014 0.00051 -0.00080 -0.00028 3.10742 D368 -0.01775 -0.00029 0.00033 -0.00090 -0.00056 -0.01831 D369 -0.03116 0.00017 -0.00079 0.00416 0.00337 -0.02779 D370 3.12657 -0.00026 -0.00097 0.00406 0.00310 3.12966 D371 -1.11456 0.00117 -0.00036 0.00603 0.00566 -1.10890 D372 1.03362 0.00093 0.00233 0.00580 0.00813 1.04175 D373 3.13268 0.00085 0.00034 0.00774 0.00809 3.14076 D374 2.02364 0.00112 0.00126 -0.00013 0.00111 2.02475 D375 -2.11136 0.00088 0.00395 -0.00036 0.00357 -2.10778 D376 -0.01230 0.00081 0.00196 0.00157 0.00353 -0.00877 D377 1.16955 -0.00030 0.00002 -0.00167 -0.00167 1.16787 D378 -3.01805 -0.00040 0.00080 -0.00500 -0.00421 -3.02226 D379 -0.93533 -0.00038 -0.00060 -0.00093 -0.00155 -0.93688 D380 -1.04068 0.00012 -0.00211 -0.00294 -0.00503 -1.04571 D381 1.05491 0.00003 -0.00132 -0.00627 -0.00757 1.04734 D382 3.13763 0.00004 -0.00273 -0.00220 -0.00491 3.13271 D383 3.12513 0.00028 -0.00033 -0.00342 -0.00375 3.12138 D384 -1.06247 0.00018 0.00045 -0.00674 -0.00629 -1.06876 D385 1.02025 0.00020 -0.00095 -0.00268 -0.00363 1.01662 D386 0.01202 0.00016 0.00099 -0.00221 -0.00123 0.01079 D387 3.12567 -0.00004 0.00016 -0.00071 -0.00054 3.12513 D388 -3.10827 0.00026 0.00079 -0.00128 -0.00050 -3.10876 D389 0.00538 0.00006 -0.00003 0.00022 0.00019 0.00557 D390 0.01062 0.00003 0.00103 -0.00337 -0.00234 0.00828 D391 -3.12096 0.00009 0.00056 -0.00048 0.00008 -3.12088 D392 3.13060 -0.00008 0.00123 -0.00433 -0.00310 3.12749 D393 -0.00099 -0.00003 0.00076 -0.00144 -0.00068 -0.00167 D394 3.10612 -0.00026 -0.00155 0.00260 0.00105 3.10718 D395 -0.03343 -0.00017 -0.00020 0.00051 0.00031 -0.03312 D396 -0.00796 -0.00008 -0.00074 0.00112 0.00039 -0.00757 D397 3.13567 0.00002 0.00061 -0.00097 -0.00036 3.13531 D398 0.00685 0.00005 0.00112 -0.00188 -0.00075 0.00610 D399 -3.12948 0.00014 0.00216 -0.00358 -0.00141 -3.13089 D400 -3.13688 -0.00005 -0.00029 0.00032 0.00003 -3.13686 D401 0.00997 0.00004 0.00075 -0.00139 -0.00063 0.00934 D402 -1.08178 -0.00007 0.00027 -0.00187 -0.00160 -1.08338 D403 1.01399 -0.00009 0.00015 -0.00183 -0.00168 1.01231 D404 3.11253 -0.00008 0.00042 -0.00246 -0.00203 3.11049 D405 2.06231 0.00004 0.00192 -0.00443 -0.00251 2.05979 D406 -2.12511 0.00003 0.00179 -0.00439 -0.00259 -2.12770 D407 -0.02657 0.00003 0.00207 -0.00501 -0.00294 -0.02951 D408 -3.13545 0.00005 -0.00170 0.00507 0.00337 -3.13208 D409 -0.00393 -0.00002 -0.00122 0.00215 0.00093 -0.00300 D410 0.00115 -0.00007 -0.00269 0.00666 0.00398 0.00512 D411 3.13267 -0.00013 -0.00221 0.00375 0.00154 3.13421 D412 -1.79156 0.00054 -0.00102 -0.00082 -0.00184 -1.79340 D413 0.36382 -0.00021 0.00054 -0.01175 -0.01121 0.35262 D414 2.40055 -0.00060 0.00050 -0.01238 -0.01189 2.38866 D415 1.35624 0.00066 0.00021 -0.00281 -0.00260 1.35364 D416 -2.77157 -0.00009 0.00177 -0.01374 -0.01197 -2.78353 D417 -0.73483 -0.00048 0.00173 -0.01437 -0.01265 -0.74749 D418 -1.93778 -0.00179 -0.00653 -0.05133 -0.05787 -1.99565 D419 0.17841 -0.00087 -0.00684 -0.04540 -0.05224 0.12617 D420 2.22134 -0.00128 -0.00665 -0.04823 -0.05488 2.16645 D421 2.20186 -0.00078 -0.00780 -0.04026 -0.04806 2.15380 D422 -1.96513 0.00014 -0.00810 -0.03432 -0.04243 -2.00756 D423 0.07779 -0.00027 -0.00792 -0.03715 -0.04507 0.03272 D424 0.18456 -0.00064 -0.00800 -0.04008 -0.04808 0.13648 D425 2.30075 0.00027 -0.00830 -0.03415 -0.04245 2.25830 D426 -1.93951 -0.00014 -0.00812 -0.03698 -0.04509 -1.98460 D427 0.28854 -0.00055 -0.02041 0.03344 0.01303 0.30157 D428 -2.86834 0.00002 -0.01766 0.01490 -0.00276 -2.87110 D429 -1.86523 -0.00068 -0.02017 0.03008 0.00990 -1.85533 D430 1.26108 -0.00011 -0.01742 0.01154 -0.00589 1.25519 D431 2.44083 -0.00050 -0.02072 0.03207 0.01135 2.45218 D432 -0.71605 0.00007 -0.01797 0.01353 -0.00444 -0.72049 D433 -1.35515 0.00005 -0.00925 0.02583 0.01658 -1.33858 D434 0.73925 -0.00004 -0.00867 0.02441 0.01574 0.75499 D435 2.85664 -0.00007 -0.00831 0.02220 0.01388 2.87052 D436 1.74337 0.00032 -0.00671 0.02892 0.02221 1.76557 D437 -2.44542 0.00023 -0.00613 0.02750 0.02137 -2.42405 D438 -0.32803 0.00020 -0.00577 0.02529 0.01951 -0.30851 D439 -1.84215 -0.00014 0.00076 -0.00620 -0.00544 -1.84758 D440 0.27124 -0.00013 0.00072 -0.00598 -0.00526 0.26598 D441 2.40168 -0.00012 0.00061 -0.00575 -0.00514 2.39654 D442 1.24685 0.00006 0.00376 -0.00884 -0.00508 1.24177 D443 -2.92295 0.00007 0.00371 -0.00862 -0.00491 -2.92785 D444 -0.79251 0.00008 0.00361 -0.00839 -0.00478 -0.79730 D445 -2.13215 0.00011 -0.01097 0.04314 0.03217 -2.09999 D446 -0.02441 0.00024 -0.01105 0.04409 0.03303 0.00862 D447 2.09620 0.00018 -0.01025 0.04156 0.03131 2.12752 D448 1.01688 0.00008 -0.01044 0.03819 0.02775 1.04463 D449 3.12462 0.00021 -0.01052 0.03914 0.02862 -3.12994 D450 -1.03795 0.00015 -0.00972 0.03662 0.02689 -1.01105 Item Value Threshold Converged? Maximum Force 0.005245 0.002500 NO RMS Force 0.000567 0.001667 YES Maximum Displacement 0.291295 0.010000 NO RMS Displacement 0.044985 0.006667 NO Predicted change in Energy=-7.089661D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 02:22:14 2025, MaxMem= 4026531840 cpu: 7.0 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.517682 6.322148 18.092975 2 1 0 21.926507 5.380916 18.142562 3 6 0 21.354217 6.950294 19.407367 4 1 0 20.287003 7.114798 19.588217 5 6 0 21.928269 6.014865 20.516951 6 1 0 23.025345 6.063972 20.476223 7 1 0 21.620401 6.428781 21.481158 8 6 0 21.485838 4.593615 20.351503 9 7 0 22.043336 3.806742 19.352750 10 6 0 21.365095 2.666315 19.417611 11 1 0 21.558200 1.817054 18.779599 12 7 0 20.403480 2.642965 20.388907 13 6 0 20.488723 3.880146 20.981652 14 1 0 19.841906 4.165548 21.795997 15 6 0 22.015056 8.330171 19.521619 16 8 0 21.798914 9.069641 20.475412 17 7 0 13.065278 2.945176 26.392627 18 1 0 13.576771 2.818210 27.258593 19 6 0 13.869726 2.809579 25.180262 20 1 0 14.138572 3.795071 24.786306 21 6 0 15.138781 1.999580 25.512367 22 1 0 14.855682 1.027462 25.929632 23 1 0 15.711325 1.808597 24.600502 24 16 0 16.248087 2.802401 26.730963 25 6 0 13.134605 2.088910 24.032876 26 8 0 13.445166 2.356564 22.868977 27 7 0 12.212863 3.592067 20.087923 28 1 0 12.949424 4.259667 20.271358 29 6 0 12.317855 2.789087 18.885324 30 1 0 11.468898 2.993152 18.224024 31 6 0 13.646097 3.063802 18.158152 32 1 0 14.482613 2.749954 18.789518 33 1 0 13.662757 2.468457 17.241748 34 16 0 13.882626 4.850746 17.770212 35 6 0 12.244458 1.275987 19.169400 36 8 0 11.739341 0.517555 18.332423 37 7 0 12.827725 0.860471 20.315714 38 1 0 13.086356 1.533365 21.039581 39 6 0 12.836976 -0.555583 20.685883 40 1 0 12.964748 -1.126816 19.762477 41 6 0 13.981868 -0.899092 21.658780 42 1 0 13.843201 -0.346203 22.591315 43 1 0 13.877523 -1.963539 21.903021 44 6 0 15.352533 -0.646143 21.109494 45 7 0 15.946576 -1.510412 20.206652 46 6 0 17.136711 -0.980817 19.992301 47 1 0 17.884493 -1.417081 19.346509 48 7 0 17.384711 0.177136 20.708530 49 6 0 16.228110 0.386125 21.407390 50 1 0 16.090203 1.236770 22.054869 51 6 0 11.446354 -0.861701 21.278966 52 8 0 11.190307 -0.810719 22.486723 53 26 0 18.995739 1.278837 20.665301 54 6 0 20.730321 -1.031941 18.836265 55 6 0 20.306112 0.092049 23.525278 56 6 0 17.221865 3.652217 22.454418 57 6 0 17.681816 2.553047 17.766493 58 7 0 20.250724 -0.145236 21.082873 59 6 0 20.890901 -1.014019 20.213848 60 6 0 21.750077 -1.940881 20.939450 61 6 0 21.627258 -1.614274 22.266233 62 6 0 20.695533 -0.506416 22.342968 63 6 0 22.302721 -2.260302 23.436648 64 6 0 22.621595 -2.994124 20.323253 65 6 0 24.079343 -2.512919 20.038787 66 6 0 25.157761 -3.105180 20.986722 67 8 0 26.347982 -2.914820 20.619561 68 8 0 24.816335 -3.715517 22.033739 69 7 0 18.793050 1.781481 22.621351 70 6 0 19.413171 1.156279 23.660940 71 6 0 19.030216 1.739795 24.927297 72 6 0 18.148655 2.755692 24.632292 73 6 0 18.011492 2.768027 23.180741 74 6 0 19.530620 1.273289 26.263807 75 6 0 17.445843 3.691409 25.573023 76 6 0 18.383897 4.520251 26.462214 77 7 0 17.700462 2.834194 20.196262 78 6 0 17.080387 3.683038 21.065531 79 6 0 16.241745 4.625863 20.357829 80 6 0 16.384984 4.335026 19.018746 81 6 0 17.295045 3.196529 18.948524 82 6 0 15.383858 5.658423 21.031462 83 6 0 15.760947 4.998705 17.825299 84 6 0 16.096926 6.492515 17.684169 85 7 0 19.155611 0.819729 18.681915 86 6 0 18.528175 1.464146 17.642652 87 6 0 18.906453 0.862807 16.372396 88 6 0 19.781507 -0.150762 16.658903 89 6 0 19.915731 -0.154330 18.115355 90 6 0 18.403210 1.310641 15.032360 91 6 0 20.486325 -1.084837 15.717290 92 6 0 19.888973 -2.517561 15.628631 93 6 0 20.830655 -3.646582 16.164424 94 8 0 21.796829 -3.308389 16.901632 95 8 0 20.494879 -4.804298 15.821842 96 1 0 17.314012 1.195480 14.947013 97 1 0 18.630799 2.368280 14.839549 98 1 0 18.856610 0.723181 14.228693 99 1 0 14.760148 5.196224 21.809515 100 1 0 15.985893 6.436361 21.520824 101 1 0 14.718530 6.152680 20.319453 102 1 0 19.624160 0.181837 26.293187 103 1 0 20.523248 1.685395 26.494986 104 1 0 18.848246 1.562596 27.067045 105 1 0 22.649597 -1.511909 24.161411 106 1 0 21.616132 -2.933348 23.972578 107 1 0 23.170751 -2.843832 23.104166 108 1 0 18.947073 -2.585860 16.188539 109 1 0 19.635085 -2.765609 14.591377 110 1 0 15.762096 7.066556 18.552859 111 1 0 17.180423 6.624765 17.587775 112 1 0 15.619282 6.913098 16.791100 113 1 0 18.991106 3.886027 27.114100 114 1 0 19.065291 5.094304 25.825051 115 1 0 17.817899 5.220200 27.087636 116 1 0 24.356192 -2.759843 19.008490 117 1 0 24.150619 -1.420162 20.116166 118 1 0 20.489219 -0.627307 14.720184 119 1 0 21.532302 -1.201346 16.023009 120 1 0 22.689691 -3.845442 21.007060 121 1 0 22.184580 -3.349113 19.383786 122 1 0 17.278114 2.939643 16.837475 123 1 0 16.656198 4.393544 23.008162 124 1 0 20.742447 -0.308142 24.433410 125 1 0 21.262793 -1.794332 18.263635 126 1 0 16.104919 4.499807 16.917488 127 1 0 16.824934 4.388660 25.005496 128 6 0 20.560755 6.507624 17.124845 129 8 0 19.740225 7.421802 17.160239 130 6 0 20.632130 5.513978 15.971679 131 1 0 21.453738 5.776984 15.293617 132 1 0 20.803533 4.493294 16.329303 133 1 0 19.695163 5.556755 15.413096 134 7 0 22.899191 8.631933 18.528612 135 1 0 22.954348 8.034735 17.716711 136 1 0 23.324076 9.546902 18.522523 137 6 0 11.995689 3.808556 26.432346 138 8 0 11.523311 4.318687 25.426641 139 6 0 11.390275 4.032571 27.812905 140 1 0 10.436054 3.497227 27.873113 141 1 0 12.030013 3.694985 28.634707 142 1 0 11.177830 5.098195 27.932865 143 7 0 12.257159 1.134793 24.396947 144 1 0 11.849860 0.485829 23.713096 145 1 0 12.061320 0.994497 25.376760 146 6 0 11.058432 3.633771 20.817135 147 8 0 10.098355 2.913366 20.553817 148 6 0 11.043573 4.628403 21.964864 149 1 0 10.877472 4.103819 22.908587 150 1 0 11.971397 5.199537 22.057069 151 1 0 10.209480 5.322747 21.814359 152 7 0 10.504641 -1.146401 20.340076 153 1 0 10.713225 -0.835882 19.389645 154 1 0 9.541910 -1.080401 20.649575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0242102 0.0159563 0.0151842 Leave Link 202 at Tue Apr 1 02:22:14 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18629.5684495990 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 02:22:14 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74397 LenP2D= 214727. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.27D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1230 1208 1209 1214 1230 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 02:22:18 2025, MaxMem= 4026531840 cpu: 62.2 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 02:22:18 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.019226 0.014718 -0.020881 Rot= 1.000000 -0.000340 0.000212 -0.000209 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92711599487 Leave Link 401 at Tue Apr 1 02:22:28 2025, MaxMem= 4026531840 cpu: 186.5 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.78778995949 DIIS: error= 1.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.78778995949 IErMin= 1 ErrMin= 1.72D-03 ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-03 BMatP= 5.96D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 GapD= 0.933 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.23D-04 MaxDP=1.00D-02 OVMax= 4.76D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 1.00D+00 E= -4819.79646424129 Delta-E= -0.008674281802 Rises=F Damp=F DIIS: error= 2.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79646424129 IErMin= 1 ErrMin= 1.72D-03 ErrMax= 2.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 5.96D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-02 Coeff-Com: 0.230D+00 0.770D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.225D+00 0.775D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.33D-04 MaxDP=1.03D-01 DE=-8.67D-03 OVMax= 3.66D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.15D-04 CP: 9.99D-01 1.23D-01 E= -4819.66915103772 Delta-E= 0.127313203571 Rises=F Damp=F DIIS: error= 1.46D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79646424129 IErMin= 1 ErrMin= 1.72D-03 ErrMax= 1.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-01 BMatP= 1.98D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.925D+00 0.749D-01 Coeff: 0.000D+00 0.925D+00 0.749D-01 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=6.46D-02 DE= 1.27D-01 OVMax= 1.09D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 7.84D-05 CP: 1.00D+00 3.76D-01 5.97D-01 E= -4819.77232121461 Delta-E= -0.103170176892 Rises=F Damp=F DIIS: error= 4.91D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79646424129 IErMin= 1 ErrMin= 1.72D-03 ErrMax= 4.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-02 BMatP= 1.98D-03 IDIUse=3 WtCom= 1.25D-01 WtEn= 8.75D-01 Coeff-Com: -0.267D-01 0.798D+00 0.802D-04 0.229D+00 Coeff-En: 0.000D+00 0.810D+00 0.000D+00 0.190D+00 Coeff: -0.334D-02 0.809D+00 0.100D-04 0.195D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=2.35D-02 DE=-1.03D-01 OVMax= 1.58D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.90D-05 CP: 1.00D+00 7.47D-01 2.44D-01 3.15D-01 E= -4819.79390835497 Delta-E= -0.021587140352 Rises=F Damp=F DIIS: error= 3.14D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79646424129 IErMin= 1 ErrMin= 1.72D-03 ErrMax= 3.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-03 BMatP= 1.98D-03 IDIUse=3 WtCom= 1.51D-01 WtEn= 8.49D-01 EnCoef did 10 forward-backward iterations Coeff-Com: -0.364D-01 0.640D+00-0.463D-01 0.182D+00 0.261D+00 Coeff-En: 0.000D+00 0.659D+00 0.000D+00 0.552D-01 0.286D+00 Coeff: -0.551D-02 0.656D+00-0.701D-02 0.745D-01 0.282D+00 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=1.86D-02 DE=-2.16D-02 OVMax= 8.87D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 4.08D-05 CP: 1.00D+00 8.18D-01 2.28D-01 5.64D-01 -9.25D-01 E= -4819.79361810084 Delta-E= 0.000290254124 Rises=F Damp=F DIIS: error= 3.08D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.79646424129 IErMin= 1 ErrMin= 1.72D-03 ErrMax= 3.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-03 BMatP= 1.98D-03 IDIUse=3 WtCom= 1.53D-01 WtEn= 8.47D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.347D-01 0.500D+00-0.362D-01 0.543D-01 0.360D+00 0.156D+00 Coeff-En: 0.000D+00 0.537D+00 0.000D+00 0.000D+00 0.307D+00 0.156D+00 Coeff: -0.530D-02 0.531D+00-0.553D-02 0.829D-02 0.315D+00 0.156D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.90D-05 MaxDP=1.65D-02 DE= 2.90D-04 OVMax= 8.68D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 8.69D-01 1.32D-01 4.65D-01 4.67D-01 CP: -1.35D-01 E= -4819.79792166745 Delta-E= -0.004303566606 Rises=F Damp=F DIIS: error= 6.83D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.79792166745 IErMin= 7 ErrMin= 6.83D-04 ErrMax= 6.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-04 BMatP= 1.98D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.83D-03 EnCoef did 2 forward-backward iterations Coeff-Com: -0.226D-01 0.278D+00 0.154D-01-0.113D+00 0.315D+00 0.230D+00 Coeff-Com: 0.297D+00 Coeff-En: 0.000D+00 0.357D+00 0.000D+00 0.000D+00 0.203D+00 0.108D+00 Coeff-En: 0.333D+00 Coeff: -0.224D-01 0.279D+00 0.153D-01-0.112D+00 0.315D+00 0.229D+00 Coeff: 0.297D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=6.24D-03 DE=-4.30D-03 OVMax= 3.84D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 5.83D-06 CP: 1.00D+00 9.41D-01 1.11D-01 2.28D-01 8.93D-02 CP: 3.02D-01 2.92D-01 E= -4819.79847624616 Delta-E= -0.000554578717 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79847624616 IErMin= 8 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-05 BMatP= 6.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 EnCoef did 1 forward-backward iterations Coeff-Com: -0.817D-02 0.855D-01 0.122D-01-0.803D-01 0.173D+00 0.101D+00 Coeff-Com: 0.239D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.705D-02 0.000D+00 Coeff-En: 0.118D+00 0.875D+00 Coeff: -0.815D-02 0.853D-01 0.122D-01-0.802D-01 0.172D+00 0.101D+00 Coeff: 0.239D+00 0.478D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.70D-06 MaxDP=9.97D-04 DE=-5.55D-04 OVMax= 6.57D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 1.00D+00 9.38D-01 1.10D-01 2.42D-01 2.04D-01 CP: 2.21D-01 4.71D-01 6.56D-01 E= -4819.79851479083 Delta-E= -0.000038544666 Rises=F Damp=F DIIS: error= 9.48D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.79851479083 IErMin= 9 ErrMin= 9.48D-05 ErrMax= 9.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-06 BMatP= 3.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.177D-01 0.104D-02-0.167D-01 0.693D-01 0.116D-01 Coeff-Com: 0.953D-01 0.365D+00 0.459D+00 Coeff: -0.223D-02 0.177D-01 0.104D-02-0.167D-01 0.693D-01 0.116D-01 Coeff: 0.953D-01 0.365D+00 0.459D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=2.87D-04 DE=-3.85D-05 OVMax= 1.33D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 9.35D-01 1.12D-01 2.46D-01 2.27D-01 CP: 2.15D-01 4.41D-01 8.44D-01 6.28D-01 E= -4819.79852055853 Delta-E= -0.000005767699 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79852055853 IErMin=10 ErrMin= 4.05D-05 ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 7.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.921D-02-0.113D-02 0.721D-02 0.941D-02-0.166D-01 Coeff-Com: 0.199D-01 0.172D+00 0.347D+00 0.471D+00 Coeff: 0.300D-03-0.921D-02-0.113D-02 0.721D-02 0.941D-02-0.166D-01 Coeff: 0.199D-01 0.172D+00 0.347D+00 0.471D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=2.17D-04 DE=-5.77D-06 OVMax= 1.11D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 8.82D-07 CP: 1.00D+00 9.32D-01 1.15D-01 2.52D-01 2.24D-01 CP: 2.11D-01 4.71D-01 8.94D-01 7.62D-01 6.83D-01 E= -4819.79852176954 Delta-E= -0.000001211010 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79852176954 IErMin=11 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-03-0.108D-01-0.607D-03 0.564D-02-0.672D-02-0.107D-01 Coeff-Com: -0.479D-02 0.259D-01 0.136D+00 0.391D+00 0.474D+00 Coeff: 0.711D-03-0.108D-01-0.607D-03 0.564D-02-0.672D-02-0.107D-01 Coeff: -0.479D-02 0.259D-01 0.136D+00 0.391D+00 0.474D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.07D-07 MaxDP=1.31D-04 DE=-1.21D-06 OVMax= 8.14D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.56D-07 CP: 1.00D+00 9.35D-01 1.14D-01 2.48D-01 2.21D-01 CP: 2.15D-01 4.78D-01 9.38D-01 8.14D-01 1.02D+00 CP: 9.03D-01 E= -4819.79852213964 Delta-E= -0.000000370102 Rises=F Damp=F DIIS: error= 9.59D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79852213964 IErMin=12 ErrMin= 9.59D-06 ErrMax= 9.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-08 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-03-0.501D-02-0.312D-04 0.135D-02-0.724D-02-0.164D-02 Coeff-Com: -0.101D-01-0.544D-01-0.338D-01 0.103D+00 0.364D+00 0.644D+00 Coeff: 0.445D-03-0.501D-02-0.312D-04 0.135D-02-0.724D-02-0.164D-02 Coeff: -0.101D-01-0.544D-01-0.338D-01 0.103D+00 0.364D+00 0.644D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.61D-07 MaxDP=1.30D-04 DE=-3.70D-07 OVMax= 3.54D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 9.35D-01 1.14D-01 2.49D-01 2.22D-01 CP: 2.13D-01 4.92D-01 9.80D-01 8.71D-01 1.20D+00 CP: 1.25D+00 9.28D-01 E= -4819.79852226831 Delta-E= -0.000000128672 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79852226831 IErMin=12 ErrMin= 9.59D-06 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-08 BMatP= 8.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-04 0.888D-03 0.857D-04-0.413D-03-0.219D-02 0.309D-02 Coeff-Com: -0.778D-02-0.598D-01-0.930D-01-0.127D+00 0.714D-01 0.550D+00 Coeff-Com: 0.665D+00 Coeff: 0.410D-04 0.888D-03 0.857D-04-0.413D-03-0.219D-02 0.309D-02 Coeff: -0.778D-02-0.598D-01-0.930D-01-0.127D+00 0.714D-01 0.550D+00 Coeff: 0.665D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=1.25D-04 DE=-1.29D-07 OVMax= 3.61D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 9.35D-01 1.14D-01 2.50D-01 2.27D-01 CP: 2.09D-01 5.06D-01 1.02D+00 9.26D-01 1.37D+00 CP: 1.53D+00 1.47D+00 8.22D-01 E= -4819.79852235199 Delta-E= -0.000000083677 Rises=F Damp=F DIIS: error= 7.98D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79852235199 IErMin=14 ErrMin= 7.98D-06 ErrMax= 7.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-08 BMatP= 8.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.364D-02-0.597D-04-0.662D-03 0.224D-02 0.462D-02 Coeff-Com: -0.502D-02-0.301D-01-0.741D-01-0.190D+00-0.113D+00 0.232D+00 Coeff-Com: 0.666D+00 0.504D+00 Coeff: -0.191D-03 0.364D-02-0.597D-04-0.662D-03 0.224D-02 0.462D-02 Coeff: -0.502D-02-0.301D-01-0.741D-01-0.190D+00-0.113D+00 0.232D+00 Coeff: 0.666D+00 0.504D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=8.58D-05 DE=-8.37D-08 OVMax= 2.20D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 9.14D-08 CP: 1.00D+00 9.35D-01 1.15D-01 2.51D-01 2.26D-01 CP: 2.09D-01 5.08D-01 1.04D+00 9.50D-01 1.46D+00 CP: 1.75D+00 1.65D+00 1.29D+00 7.59D-01 E= -4819.79852241336 Delta-E= -0.000000061373 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.79852241336 IErMin=15 ErrMin= 4.02D-06 ErrMax= 4.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 5.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.221D-02-0.186D-04-0.730D-03 0.199D-02 0.325D-02 Coeff-Com: -0.235D-02-0.775D-02-0.276D-01-0.934D-01-0.940D-01 0.526D-01 Coeff-Com: 0.322D+00 0.321D+00 0.524D+00 Coeff: -0.131D-03 0.221D-02-0.186D-04-0.730D-03 0.199D-02 0.325D-02 Coeff: -0.235D-02-0.775D-02-0.276D-01-0.934D-01-0.940D-01 0.526D-01 Coeff: 0.322D+00 0.321D+00 0.524D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.37D-05 DE=-6.14D-08 OVMax= 1.45D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 3.93D-08 CP: 1.00D+00 9.35D-01 1.15D-01 2.50D-01 2.24D-01 CP: 2.11D-01 5.08D-01 1.05D+00 9.53D-01 1.48D+00 CP: 1.78D+00 1.71D+00 1.41D+00 9.25D-01 1.00D+00 E= -4819.79852243201 Delta-E= -0.000000018648 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79852243201 IErMin=16 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-04 0.359D-03 0.166D-04-0.260D-03 0.471D-03 0.765D-03 Coeff-Com: -0.290D-03 0.403D-02 0.614D-02-0.728D-02-0.468D-01-0.381D-01 Coeff-Com: 0.298D-01 0.830D-01 0.324D+00 0.644D+00 Coeff: -0.285D-04 0.359D-03 0.166D-04-0.260D-03 0.471D-03 0.765D-03 Coeff: -0.290D-03 0.403D-02 0.614D-02-0.728D-02-0.468D-01-0.381D-01 Coeff: 0.298D-01 0.830D-01 0.324D+00 0.644D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=1.38D-05 DE=-1.86D-08 OVMax= 4.74D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 2.40D-08 CP: 1.00D+00 9.35D-01 1.15D-01 2.50D-01 2.24D-01 CP: 2.11D-01 5.08D-01 1.05D+00 9.54D-01 1.49D+00 CP: 1.80D+00 1.76D+00 1.50D+00 1.04D+00 1.29D+00 CP: 9.66D-01 E= -4819.79852243275 Delta-E= -0.000000000739 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79852243275 IErMin=16 ErrMin= 1.34D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-10 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-05-0.710D-04 0.129D-04-0.115D-03 0.285D-04 0.837D-04 Coeff-Com: 0.106D-03 0.364D-02 0.960D-02 0.113D-01-0.206D-01-0.330D-01 Coeff-Com: -0.283D-01 0.109D-01 0.120D+00 0.475D+00 0.451D+00 Coeff: -0.126D-05-0.710D-04 0.129D-04-0.115D-03 0.285D-04 0.837D-04 Coeff: 0.106D-03 0.364D-02 0.960D-02 0.113D-01-0.206D-01-0.330D-01 Coeff: -0.283D-01 0.109D-01 0.120D+00 0.475D+00 0.451D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=4.53D-06 DE=-7.39D-10 OVMax= 2.21D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 9.35D-01 1.15D-01 2.50D-01 2.23D-01 CP: 2.11D-01 5.08D-01 1.05D+00 9.53D-01 1.49D+00 CP: 1.81D+00 1.77D+00 1.54D+00 1.09D+00 1.39D+00 CP: 1.25D+00 9.47D-01 E= -4819.79852243358 Delta-E= -0.000000000833 Rises=F Damp=F DIIS: error= 8.83D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79852243358 IErMin=18 ErrMin= 8.83D-07 ErrMax= 8.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-10 BMatP= 9.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.968D-05-0.200D-03 0.123D-04-0.423D-04-0.163D-03-0.210D-03 Coeff-Com: 0.248D-03 0.144D-02 0.705D-02 0.135D-01-0.475D-02-0.158D-01 Coeff-Com: -0.343D-01-0.155D-01-0.249D-01 0.213D+00 0.362D+00 0.499D+00 Coeff: 0.968D-05-0.200D-03 0.123D-04-0.423D-04-0.163D-03-0.210D-03 Coeff: 0.248D-03 0.144D-02 0.705D-02 0.135D-01-0.475D-02-0.158D-01 Coeff: -0.343D-01-0.155D-01-0.249D-01 0.213D+00 0.362D+00 0.499D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=4.07D-06 DE=-8.33D-10 OVMax= 1.22D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 7.09D-09 CP: 1.00D+00 9.35D-01 1.15D-01 2.50D-01 2.23D-01 CP: 2.11D-01 5.08D-01 1.05D+00 9.52D-01 1.49D+00 CP: 1.81D+00 1.78D+00 1.56D+00 1.13D+00 1.48D+00 CP: 1.39D+00 1.32D+00 9.77D-01 E= -4819.79852243462 Delta-E= -0.000000001037 Rises=F Damp=F DIIS: error= 7.15D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79852243462 IErMin=19 ErrMin= 7.15D-07 ErrMax= 7.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 4.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-05-0.106D-03 0.706D-05-0.141D-04-0.146D-03-0.201D-03 Coeff-Com: 0.198D-03-0.845D-03 0.200D-02 0.664D-02 0.137D-02 0.968D-03 Coeff-Com: -0.121D-01-0.107D-01-0.730D-01-0.496D-02 0.500D-01 0.347D+00 Coeff-Com: 0.694D+00 Coeff: 0.731D-05-0.106D-03 0.706D-05-0.141D-04-0.146D-03-0.201D-03 Coeff: 0.198D-03-0.845D-03 0.200D-02 0.664D-02 0.137D-02 0.968D-03 Coeff: -0.121D-01-0.107D-01-0.730D-01-0.496D-02 0.500D-01 0.347D+00 Coeff: 0.694D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=3.90D-06 DE=-1.04D-09 OVMax= 1.24D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 5.17D-09 CP: 1.00D+00 9.35D-01 1.15D-01 2.50D-01 2.23D-01 CP: 2.11D-01 5.08D-01 1.06D+00 9.51D-01 1.49D+00 CP: 1.81D+00 1.78D+00 1.59D+00 1.18D+00 1.56D+00 CP: 1.56D+00 1.59D+00 1.42D+00 1.21D+00 E= -4819.79852243365 Delta-E= 0.000000000971 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79852243462 IErMin=20 ErrMin= 2.62D-07 ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-11 BMatP= 2.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-06 0.349D-04 0.124D-05 0.114D-04-0.478D-04-0.654D-04 Coeff-Com: 0.584D-04-0.200D-02-0.234D-02-0.218D-02 0.185D-02 0.109D-01 Coeff-Com: 0.133D-01 0.395D-02-0.572D-01-0.129D+00-0.209D+00 0.800D-02 Coeff-Com: 0.686D+00 0.677D+00 Coeff: 0.332D-06 0.349D-04 0.124D-05 0.114D-04-0.478D-04-0.654D-04 Coeff: 0.584D-04-0.200D-02-0.234D-02-0.218D-02 0.185D-02 0.109D-01 Coeff: 0.133D-01 0.395D-02-0.572D-01-0.129D+00-0.209D+00 0.800D-02 Coeff: 0.686D+00 0.677D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=4.45D-06 DE= 9.71D-10 OVMax= 1.48D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79852243280 Delta-E= 0.000000000848 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.79852243462 IErMin=20 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-12 BMatP= 4.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-05 0.480D-04-0.284D-05 0.343D-04 0.403D-04 0.450D-05 Coeff-Com: -0.104D-02-0.197D-02-0.252D-02 0.139D-02 0.700D-02 0.961D-02 Coeff-Com: 0.249D-02-0.184D-01-0.892D-01-0.157D+00-0.960D-01 0.252D+00 Coeff-Com: 0.486D+00 0.608D+00 Coeff: -0.181D-05 0.480D-04-0.284D-05 0.343D-04 0.403D-04 0.450D-05 Coeff: -0.104D-02-0.197D-02-0.252D-02 0.139D-02 0.700D-02 0.961D-02 Coeff: 0.249D-02-0.184D-01-0.892D-01-0.157D+00-0.960D-01 0.252D+00 Coeff: 0.486D+00 0.608D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.95D-09 MaxDP=2.61D-06 DE= 8.48D-10 OVMax= 6.85D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 9.95D-09 CP: 1.00D+00 E= -4819.79852243415 Delta-E= -0.000000001350 Rises=F Damp=F DIIS: error= 7.99D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -4819.79852243462 IErMin=20 ErrMin= 7.99D-08 ErrMax= 7.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-12 BMatP= 8.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-06-0.568D-05 0.237D-04 0.312D-04-0.105D-04-0.249D-04 Coeff-Com: -0.424D-03-0.797D-04 0.117D-02 0.126D-02-0.464D-03-0.303D-02 Coeff-Com: 0.535D-02-0.220D-01-0.243D-01-0.580D-01-0.693D-01 0.906D-01 Coeff-Com: 0.351D+00 0.728D+00 Coeff: 0.374D-06-0.568D-05 0.237D-04 0.312D-04-0.105D-04-0.249D-04 Coeff: -0.424D-03-0.797D-04 0.117D-02 0.126D-02-0.464D-03-0.303D-02 Coeff: 0.535D-02-0.220D-01-0.243D-01-0.580D-01-0.693D-01 0.906D-01 Coeff: 0.351D+00 0.728D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.44D-09 MaxDP=1.79D-06 DE=-1.35D-09 OVMax= 4.50D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 2.58D-09 CP: 1.00D+00 1.59D+00 E= -4819.79852243401 Delta-E= 0.000000000138 Rises=F Damp=F DIIS: error= 9.79D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -4819.79852243462 IErMin=19 ErrMin= 7.99D-08 ErrMax= 9.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-12 BMatP= 3.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-04 0.180D-04 0.177D-04-0.106D-04 0.511D-03 0.558D-03 Coeff-Com: 0.864D-03-0.270D-03-0.245D-02-0.447D-02-0.320D-02 0.194D-01 Coeff-Com: 0.316D-01 0.762D-01 0.129D-01-0.204D+00-0.204D+00-0.683D-01 Coeff-Com: 0.626D+00 0.719D+00 Coeff: -0.189D-04 0.180D-04 0.177D-04-0.106D-04 0.511D-03 0.558D-03 Coeff: 0.864D-03-0.270D-03-0.245D-02-0.447D-02-0.320D-02 0.194D-01 Coeff: 0.316D-01 0.762D-01 0.129D-01-0.204D+00-0.204D+00-0.683D-01 Coeff: 0.626D+00 0.719D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=1.30D-06 DE= 1.38D-10 OVMax= 3.19D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 3.18D-09 CP: 1.00D+00 1.90D+00 1.85D+00 E= -4819.79852243393 Delta-E= 0.000000000084 Rises=F Damp=F DIIS: error= 2.95D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -4819.79852243462 IErMin=20 ErrMin= 2.95D-08 ErrMax= 2.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-13 BMatP= 3.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-04 0.729D-05 0.653D-05 0.439D-03 0.609D-03 0.777D-03 Coeff-Com: -0.513D-03-0.248D-02-0.381D-02-0.212D-02 0.142D-01 0.339D-01 Coeff-Com: 0.761D-01 0.383D-01-0.145D+00-0.217D+00-0.226D+00 0.209D+00 Coeff-Com: 0.614D+00 0.609D+00 Coeff: -0.148D-04 0.729D-05 0.653D-05 0.439D-03 0.609D-03 0.777D-03 Coeff: -0.513D-03-0.248D-02-0.381D-02-0.212D-02 0.142D-01 0.339D-01 Coeff: 0.761D-01 0.383D-01-0.145D+00-0.217D+00-0.226D+00 0.209D+00 Coeff: 0.614D+00 0.609D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=9.46D-07 DE= 8.37D-11 OVMax= 2.07D-06 SCF Done: E(RB3LYP) = -4819.79852243 A.U. after 24 cycles NFock= 24 Conv=0.36D-08 -V/T= 2.0168 KE= 4.740343588864D+03 PE=-4.862699463111D+04 EE= 2.043728407021D+04 Leave Link 502 at Tue Apr 1 02:31:58 2025, MaxMem= 4026531840 cpu: 10230.7 elap: 569.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 02:31:58 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74397 LenP2D= 214727. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 02:31:59 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 02:31:59 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 02:33:17 2025, MaxMem= 4026531840 cpu: 1407.2 elap: 78.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.60944651D+01 2.30634673D+00-7.29609500D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000782299 -0.000832652 0.000305578 2 1 0.000809829 0.000157424 0.000178814 3 6 -0.000047790 -0.000049469 -0.000178469 4 1 -0.000039483 -0.000369174 0.000035427 5 6 0.000368652 -0.000255790 -0.000421718 6 1 -0.000291584 -0.000172625 -0.000133300 7 1 -0.000133067 0.000049121 0.000034134 8 6 0.000006125 -0.000429346 -0.000149053 9 7 0.000613489 -0.000111612 -0.000737634 10 6 -0.000296511 0.001457882 -0.000843784 11 1 0.000095923 0.000067092 0.000014875 12 7 0.000233395 -0.000072546 0.001688171 13 6 -0.000611174 -0.000359580 0.000310026 14 1 0.000015985 -0.000016223 0.000056268 15 6 0.000108580 0.000678125 -0.000481132 16 8 -0.000175759 -0.000197057 0.000066810 17 7 -0.000003927 0.000314915 0.000497619 18 1 -0.000206131 0.000104997 0.000055275 19 6 -0.000069189 -0.000706546 -0.000052464 20 1 0.000050362 -0.000144086 0.000051811 21 6 -0.000564324 -0.000068830 -0.000133763 22 1 -0.000323415 -0.000146305 -0.000320367 23 1 -0.000115141 0.000244609 0.000284340 24 16 0.001455088 -0.000248788 -0.000514713 25 6 -0.000563549 0.000216413 -0.001039235 26 8 0.000587524 -0.000246088 0.000480320 27 7 0.000664268 0.000115050 0.000075833 28 1 -0.000303500 0.000045651 0.000079565 29 6 -0.000095157 0.000118651 -0.000270165 30 1 -0.000066463 0.000328706 0.000110610 31 6 -0.000109882 0.000085487 -0.000524043 32 1 -0.000061268 -0.000152486 0.000009045 33 1 0.000147925 0.000049758 -0.000052640 34 16 0.000020211 -0.000123834 0.000329980 35 6 0.000427607 0.000743911 -0.000589791 36 8 0.000475130 -0.000160376 0.000455869 37 7 0.000402180 -0.000603526 0.000162136 38 1 -0.000850005 -0.000194681 -0.000437572 39 6 0.000505248 -0.000653842 0.000925804 40 1 0.000490425 0.000099109 -0.000012801 41 6 -0.000255075 0.000386559 -0.000541457 42 1 -0.000504075 0.000391570 -0.000191837 43 1 0.000096473 -0.000277704 -0.000036956 44 6 0.000000330 -0.000177150 -0.000527648 45 7 0.000373505 -0.000681943 0.000232716 46 6 -0.000953927 -0.000076248 -0.000957624 47 1 -0.000134847 -0.000119597 0.000096709 48 7 -0.000167386 0.000459067 0.001223554 49 6 0.000766718 -0.000188044 0.000230546 50 1 0.000070123 0.000054238 0.000162475 51 6 -0.001236413 0.001769374 0.001294762 52 8 0.000522591 -0.001142609 0.000153160 53 26 -0.000587832 0.000826310 -0.000739472 54 6 0.000328294 -0.000855319 -0.000343625 55 6 -0.000335308 0.000365414 0.000593358 56 6 -0.000535781 0.000329797 -0.000856625 57 6 0.000157308 -0.000167719 -0.000095236 58 7 0.000258251 -0.000167036 0.000693180 59 6 -0.000171996 0.000146986 -0.000625589 60 6 0.000277909 -0.000058901 0.000469204 61 6 -0.000072488 -0.000172273 0.000043055 62 6 0.000136954 -0.000090065 -0.000999303 63 6 0.000075749 -0.000015963 0.000042479 64 6 0.000049085 -0.000041769 0.000002839 65 6 0.000266276 0.000459226 0.000939941 66 6 0.000074295 -0.000645826 -0.001146957 67 8 -0.000365546 0.000544803 0.000231230 68 8 -0.000671902 0.000244430 0.000318188 69 7 -0.000950155 0.000430671 -0.000106056 70 6 0.000658025 -0.000122959 -0.000027414 71 6 -0.000305912 -0.000070904 0.000445093 72 6 0.000141882 -0.000251221 0.000411644 73 6 0.000621525 -0.000764573 0.000257897 74 6 0.000031328 -0.000040469 0.000065467 75 6 0.000209952 0.000292124 -0.000111023 76 6 0.000320992 0.000254304 -0.000204245 77 7 0.000281686 -0.000208553 -0.000590133 78 6 -0.000252417 -0.000376271 0.000745517 79 6 0.000167895 0.000170177 -0.000223767 80 6 -0.000188925 -0.000159341 -0.000126955 81 6 -0.000132433 0.000043407 0.000710840 82 6 0.000015224 0.000077880 -0.000123577 83 6 0.000013065 0.000176543 -0.000014613 84 6 -0.000151596 -0.000098141 -0.000088202 85 7 0.000926949 -0.000622360 0.000494205 86 6 -0.000303689 0.000535787 -0.000227999 87 6 0.000056576 -0.000296051 -0.000153330 88 6 0.000083505 -0.000003078 -0.000035883 89 6 -0.000465364 0.000464913 -0.000307441 90 6 -0.000006641 0.000051711 -0.000058880 91 6 -0.000188593 0.000124107 -0.000141018 92 6 0.000172487 -0.000235416 -0.001101039 93 6 -0.001343235 0.002094247 0.002561413 94 8 0.000086013 -0.000074081 -0.000162132 95 8 0.000825344 -0.001054840 -0.000731793 96 1 0.000039104 -0.000037085 0.000021641 97 1 -0.000019530 0.000004761 -0.000001044 98 1 -0.000023761 0.000040909 -0.000020061 99 1 0.000122548 0.000162058 0.000071332 100 1 -0.000019763 0.000058549 0.000036439 101 1 -0.000010650 -0.000119273 0.000187877 102 1 0.000020506 0.000013158 -0.000001842 103 1 -0.000019329 0.000002558 -0.000000168 104 1 -0.000046914 -0.000051438 0.000060143 105 1 -0.000046354 -0.000009802 0.000013792 106 1 0.000181303 -0.000055795 -0.000049985 107 1 0.000091776 -0.000160769 -0.000007268 108 1 0.000418009 -0.000042272 0.000401567 109 1 -0.000427426 0.000229998 -0.000077346 110 1 -0.000024503 0.000028887 -0.000122604 111 1 -0.000113440 0.000029200 -0.000089072 112 1 0.000083157 0.000031676 0.000006777 113 1 -0.000036323 0.000080713 0.000005265 114 1 0.000007555 0.000101134 0.000110186 115 1 -0.000015019 0.000002847 -0.000025078 116 1 0.000071737 -0.000369263 0.000083983 117 1 0.000069636 0.000000509 -0.000442298 118 1 0.000340376 -0.000081453 -0.000084117 119 1 -0.000205208 -0.000002201 0.000322531 120 1 0.000167942 -0.000038099 -0.000207420 121 1 -0.000093538 -0.000059385 0.000053026 122 1 -0.000110385 0.000178413 0.000000539 123 1 0.000080793 -0.000113882 -0.000061579 124 1 -0.000018330 -0.000004836 0.000015944 125 1 -0.000239560 0.000355634 0.000110982 126 1 0.000373608 0.000004085 -0.000064359 127 1 0.000094837 -0.000040095 -0.000173986 128 6 0.000265574 0.000605740 0.000149913 129 8 -0.000149757 -0.000399709 0.000206253 130 6 -0.000200576 0.000125417 -0.000142652 131 1 0.000094944 -0.000231299 0.000124733 132 1 0.000031577 -0.000111454 -0.000008545 133 1 0.000008149 0.000128817 -0.000117277 134 7 0.000648964 -0.000333480 0.000558856 135 1 -0.000034693 0.000178840 -0.000079116 136 1 -0.000250824 0.000188088 -0.000155694 137 6 -0.000442600 -0.000380431 0.000072769 138 8 -0.000299904 0.000550887 -0.000241453 139 6 0.000034392 0.000099887 -0.000063262 140 1 -0.000037929 0.000071789 -0.000033488 141 1 0.000022622 0.000007968 -0.000063122 142 1 -0.000002705 0.000029575 0.000049412 143 7 -0.000357452 -0.002160105 -0.000098194 144 1 0.000782326 0.001547435 -0.001168817 145 1 0.000107287 0.000195720 0.000295140 146 6 -0.000804346 0.000121549 0.000553090 147 8 0.000365172 0.000394649 -0.000298208 148 6 -0.000135515 0.000246426 -0.000022588 149 1 0.000004409 -0.000160213 0.000250558 150 1 0.000079926 0.000266294 -0.000271932 151 1 -0.000034050 -0.000237138 0.000151649 152 7 0.000016965 -0.000813262 0.000188041 153 1 -0.000329781 -0.000092851 -0.000026989 154 1 0.000371869 0.000022759 -0.000020184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561413 RMS 0.000440834 Leave Link 716 at Tue Apr 1 02:33:17 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012853809 RMS 0.000918359 Search for a local minimum. Step number 19 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91836D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 16 18 19 DE= -1.94D-04 DEPred=-7.09D-04 R= 2.74D-01 Trust test= 2.74D-01 RLast= 2.78D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00141 0.00228 0.00235 0.00248 0.00251 Eigenvalues --- 0.00254 0.00262 0.00267 0.00268 0.00301 Eigenvalues --- 0.00353 0.00372 0.00458 0.00466 0.00501 Eigenvalues --- 0.00510 0.00533 0.00580 0.00605 0.00736 Eigenvalues --- 0.00773 0.00777 0.00783 0.00788 0.00809 Eigenvalues --- 0.00850 0.00932 0.00948 0.00953 0.01008 Eigenvalues --- 0.01061 0.01077 0.01089 0.01130 0.01147 Eigenvalues --- 0.01189 0.01272 0.01291 0.01325 0.01336 Eigenvalues --- 0.01354 0.01371 0.01395 0.01408 0.01420 Eigenvalues --- 0.01438 0.01467 0.01495 0.01529 0.01542 Eigenvalues --- 0.01562 0.01590 0.01609 0.01616 0.01670 Eigenvalues --- 0.01728 0.01796 0.01811 0.01860 0.01896 Eigenvalues --- 0.01901 0.01912 0.01926 0.01945 0.01957 Eigenvalues --- 0.01991 0.02006 0.02009 0.02022 0.02030 Eigenvalues --- 0.02040 0.02062 0.02073 0.02099 0.02114 Eigenvalues --- 0.02137 0.02161 0.02178 0.02185 0.02199 Eigenvalues --- 0.02206 0.02221 0.02223 0.02238 0.02255 Eigenvalues --- 0.02312 0.02339 0.02387 0.02419 0.02508 Eigenvalues --- 0.02561 0.02662 0.02779 0.02867 0.03193 Eigenvalues --- 0.03215 0.03451 0.03689 0.03702 0.03847 Eigenvalues --- 0.03983 0.04101 0.04147 0.04225 0.04326 Eigenvalues --- 0.04409 0.04517 0.04586 0.04748 0.04834 Eigenvalues --- 0.05003 0.05045 0.05119 0.05148 0.05233 Eigenvalues --- 0.05276 0.05363 0.05390 0.05409 0.05426 Eigenvalues --- 0.05441 0.05476 0.05552 0.05580 0.05642 Eigenvalues --- 0.05663 0.05696 0.05749 0.05796 0.05938 Eigenvalues --- 0.06119 0.06212 0.06306 0.06419 0.06707 Eigenvalues --- 0.06858 0.06862 0.06885 0.07086 0.07093 Eigenvalues --- 0.07099 0.07103 0.07112 0.07189 0.07203 Eigenvalues --- 0.07213 0.07250 0.07300 0.07367 0.07434 Eigenvalues --- 0.07532 0.07607 0.07914 0.08552 0.08990 Eigenvalues --- 0.09274 0.09339 0.09493 0.09576 0.09695 Eigenvalues --- 0.09725 0.09767 0.09922 0.10525 0.10947 Eigenvalues --- 0.11294 0.11642 0.11964 0.12348 0.12723 Eigenvalues --- 0.12831 0.12929 0.13101 0.13131 0.13279 Eigenvalues --- 0.13397 0.14006 0.14069 0.14541 0.14987 Eigenvalues --- 0.15657 0.15768 0.15801 0.15886 0.15941 Eigenvalues --- 0.15963 0.15987 0.15992 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16002 Eigenvalues --- 0.16004 0.16007 0.16008 0.16014 0.16021 Eigenvalues --- 0.16048 0.16067 0.16112 0.16275 0.16378 Eigenvalues --- 0.16665 0.17151 0.17207 0.17354 0.17682 Eigenvalues --- 0.17931 0.18867 0.18929 0.19133 0.19320 Eigenvalues --- 0.19371 0.19423 0.19780 0.19958 0.20421 Eigenvalues --- 0.20829 0.21122 0.21245 0.21697 0.21793 Eigenvalues --- 0.21903 0.22049 0.22241 0.22474 0.22635 Eigenvalues --- 0.22682 0.22816 0.22895 0.23056 0.23272 Eigenvalues --- 0.23320 0.23622 0.23655 0.23715 0.23774 Eigenvalues --- 0.23790 0.23840 0.23938 0.24108 0.24263 Eigenvalues --- 0.24346 0.24457 0.24606 0.24691 0.24741 Eigenvalues --- 0.24885 0.24911 0.24938 0.24963 0.24970 Eigenvalues --- 0.24979 0.24980 0.24984 0.24987 0.24989 Eigenvalues --- 0.24992 0.24993 0.24995 0.24996 0.24998 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25020 Eigenvalues --- 0.25072 0.25191 0.25213 0.25570 0.25972 Eigenvalues --- 0.26299 0.26788 0.26968 0.27443 0.27763 Eigenvalues --- 0.27782 0.28112 0.28202 0.28329 0.28494 Eigenvalues --- 0.28619 0.28679 0.28717 0.29352 0.30014 Eigenvalues --- 0.30318 0.30531 0.30586 0.30986 0.31383 Eigenvalues --- 0.31425 0.31709 0.32373 0.32407 0.32435 Eigenvalues --- 0.32500 0.32546 0.32898 0.33129 0.33502 Eigenvalues --- 0.33562 0.33838 0.33879 0.33895 0.33912 Eigenvalues --- 0.33937 0.33945 0.33959 0.33981 0.33991 Eigenvalues --- 0.33996 0.34058 0.34061 0.34071 0.34133 Eigenvalues --- 0.34147 0.34179 0.34189 0.34193 0.34195 Eigenvalues --- 0.34204 0.34211 0.34223 0.34231 0.34254 Eigenvalues --- 0.34261 0.34276 0.34282 0.34298 0.34323 Eigenvalues --- 0.34352 0.34375 0.34387 0.34406 0.34413 Eigenvalues --- 0.34424 0.34427 0.34438 0.34466 0.34487 Eigenvalues --- 0.34492 0.34497 0.34504 0.34510 0.34517 Eigenvalues --- 0.34525 0.34562 0.34594 0.34614 0.34616 Eigenvalues --- 0.34729 0.34824 0.34844 0.35357 0.35518 Eigenvalues --- 0.35656 0.35727 0.35735 0.36056 0.36079 Eigenvalues --- 0.36126 0.36262 0.36362 0.36556 0.36598 Eigenvalues --- 0.36731 0.37466 0.37781 0.38589 0.38737 Eigenvalues --- 0.38938 0.39576 0.39882 0.40580 0.41743 Eigenvalues --- 0.42010 0.42614 0.42899 0.43177 0.44489 Eigenvalues --- 0.44619 0.44795 0.44905 0.45136 0.45285 Eigenvalues --- 0.45307 0.45461 0.45629 0.45673 0.45974 Eigenvalues --- 0.46027 0.46188 0.46237 0.46740 0.47456 Eigenvalues --- 0.47719 0.48140 0.48545 0.48585 0.48821 Eigenvalues --- 0.48945 0.49008 0.49694 0.50332 0.50654 Eigenvalues --- 0.50914 0.51263 0.51490 0.51617 0.52105 Eigenvalues --- 0.52992 0.53243 0.53965 0.57414 0.58203 Eigenvalues --- 0.60910 0.62004 0.76664 0.79229 0.81089 Eigenvalues --- 0.83187 0.86677 0.90567 0.91141 0.92116 Eigenvalues --- 0.92959 0.93453 0.93537 0.95052 1.34930 Eigenvalues --- 3.76796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 RFO step: Lambda=-9.39859081D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -1.94D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9901553308D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.27D-02 Info= 0 Equed=N FErr= 4.63D-15 BErr= 5.74D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.20190 -0.20190 Iteration 1 RMS(Cart)= 0.02934618 RMS(Int)= 0.00028831 Iteration 2 RMS(Cart)= 0.00065499 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000879 ITry= 1 IFail=0 DXMaxC= 2.72D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94147 0.00019 -0.00012 0.00009 -0.00003 1.94144 R2 2.77018 -0.00038 0.00013 -0.00126 -0.00114 2.76905 R3 2.59615 -0.00017 -0.00002 -0.00078 -0.00079 2.59535 R4 2.06898 -0.00001 0.00010 -0.00017 -0.00006 2.06892 R5 2.94927 -0.00071 -0.00031 -0.00126 -0.00156 2.94771 R6 2.89925 0.00058 -0.00011 0.00080 0.00069 2.89994 R7 2.07668 -0.00029 0.00010 -0.00015 -0.00004 2.07663 R8 2.06647 0.00009 -0.00004 0.00016 0.00011 2.06658 R9 2.83022 -0.00074 0.00003 -0.00094 -0.00091 2.82931 R10 2.62358 -0.00004 -0.00007 -0.00041 -0.00048 2.62310 R11 2.60506 0.00037 -0.00007 0.00058 0.00051 2.60557 R12 2.51042 -0.00055 0.00003 -0.00076 -0.00074 2.50968 R13 2.04020 -0.00004 -0.00002 -0.00017 -0.00019 2.04000 R14 2.58324 0.00095 -0.00012 0.00155 0.00143 2.58467 R15 2.59741 -0.00091 0.00005 -0.00087 -0.00082 2.59659 R16 3.74098 -0.00005 0.00017 -0.00064 -0.00047 3.74051 R17 2.03791 0.00003 0.00005 0.00004 0.00009 2.03800 R18 2.31694 -0.00004 -0.00011 -0.00036 -0.00047 2.31647 R19 2.57642 0.00001 0.00033 0.00047 0.00080 2.57722 R20 1.91567 -0.00007 -0.00002 -0.00006 -0.00007 1.91560 R21 2.76143 0.00082 -0.00004 0.00061 0.00058 2.76200 R22 2.59865 0.00080 -0.00029 0.00101 0.00071 2.59936 R23 2.06895 -0.00014 0.00006 -0.00020 -0.00014 2.06881 R24 2.91342 0.00034 0.00009 0.00038 0.00047 2.91389 R25 2.91304 0.00108 -0.00047 -0.00043 -0.00090 2.91214 R26 2.06946 0.00009 0.00001 0.00005 0.00006 2.06952 R27 2.06645 -0.00034 0.00007 -0.00029 -0.00022 2.06623 R28 3.46395 0.00200 -0.00078 0.00175 0.00096 3.46492 R29 3.56842 -0.00089 -0.00032 0.00108 0.00075 3.56917 R30 2.33192 -0.00036 -0.00007 -0.00006 -0.00014 2.33178 R31 2.54433 -0.00031 -0.00004 -0.00024 -0.00028 2.54405 R32 1.91027 -0.00018 -0.00001 -0.00031 -0.00032 1.90995 R33 2.73981 0.00088 -0.00021 0.00033 0.00012 2.73992 R34 2.58154 0.00066 -0.00004 0.00032 0.00028 2.58181 R35 2.06982 0.00005 -0.00002 0.00001 -0.00001 2.06981 R36 2.90826 0.00064 0.00015 0.00044 0.00060 2.90886 R37 2.91261 0.00109 -0.00021 0.00060 0.00039 2.91299 R38 2.06740 0.00000 -0.00000 0.00004 0.00003 2.06743 R39 2.06535 0.00002 -0.00004 -0.00009 -0.00013 2.06522 R40 3.48429 -0.00009 0.00031 -0.00041 -0.00010 3.48419 R41 3.56203 0.00025 0.00011 -0.00014 -0.00003 3.56200 R42 2.33814 -0.00040 0.00023 0.00012 0.00035 2.33850 R43 2.55420 0.00072 -0.00026 -0.00028 -0.00054 2.55366 R44 1.93054 -0.00065 0.00011 -0.00033 -0.00021 1.93033 R45 2.76593 0.00101 0.00007 0.00054 0.00061 2.76654 R46 2.06604 0.00002 -0.00003 -0.00001 -0.00004 2.06601 R47 2.91245 -0.00152 0.00051 -0.00099 -0.00048 2.91197 R48 2.91489 0.00125 -0.00023 0.00007 -0.00016 2.91473 R49 2.06537 0.00010 -0.00013 0.00031 0.00018 2.06556 R50 2.07318 0.00025 -0.00005 0.00015 0.00010 2.07328 R51 2.83107 0.00011 0.00006 -0.00045 -0.00039 2.83068 R52 2.61505 0.00038 -0.00016 0.00015 -0.00001 2.61504 R53 2.61913 -0.00034 0.00022 -0.00022 -0.00000 2.61913 R54 2.49475 0.00020 -0.00003 -0.00030 -0.00033 2.49443 R55 2.04104 -0.00010 -0.00001 -0.00020 -0.00021 2.04083 R56 2.61530 0.00098 -0.00028 0.00149 0.00121 2.61652 R57 2.58403 -0.00083 0.00019 -0.00103 -0.00084 2.58319 R58 3.68909 0.00013 0.00056 -0.00104 -0.00048 3.68861 R59 2.03691 0.00013 -0.00000 -0.00023 -0.00023 2.03668 R60 2.33504 -0.00001 0.00000 -0.00011 -0.00011 2.33493 R61 2.56988 0.00005 -0.00002 -0.00030 -0.00032 2.56956 R62 3.67275 0.00016 0.00015 -0.00064 -0.00049 3.67227 R63 3.83566 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0.00005 -0.00149 -0.00031 -0.00180 -3.13728 D319 0.00825 -0.00145 -0.00097 -0.00161 -0.00258 0.00567 D320 -0.66295 0.00023 0.00059 0.00429 0.00488 -0.65807 D321 1.42127 0.00021 0.00057 0.00454 0.00511 1.42638 D322 -2.75031 0.00025 0.00039 0.00414 0.00452 -2.74578 D323 2.47280 -0.00017 0.00073 0.00633 0.00707 2.47987 D324 -1.72616 -0.00019 0.00071 0.00659 0.00729 -1.71887 D325 0.38545 -0.00016 0.00053 0.00618 0.00671 0.39216 D326 -3.12904 -0.00031 0.00144 0.00163 0.00307 -3.12597 D327 0.00039 0.00112 0.00133 -0.00040 0.00092 0.00131 D328 0.01052 0.00113 0.00095 0.00286 0.00381 0.01433 D329 3.13995 0.00256 0.00083 0.00083 0.00166 -3.14158 D330 -1.11758 -0.00431 0.00222 -0.00241 -0.00019 -1.11777 D331 1.01446 0.00008 0.00178 -0.00228 -0.00050 1.01396 D332 3.12896 0.00083 0.00158 -0.00282 -0.00124 3.12773 D333 2.02652 -0.00607 0.00283 -0.00394 -0.00110 2.02541 D334 -2.12463 -0.00168 0.00239 -0.00380 -0.00141 -2.12604 D335 -0.01012 -0.00094 0.00219 -0.00434 -0.00215 -0.01227 D336 1.11346 -0.00084 0.00032 -0.00019 0.00013 1.11359 D337 -3.09168 -0.00077 0.00012 0.00020 0.00032 -3.09136 D338 -1.00420 -0.00080 0.00031 0.00019 0.00051 -1.00369 D339 -1.07622 0.00068 -0.00008 -0.00051 -0.00059 -1.07681 D340 1.00183 0.00076 -0.00028 -0.00012 -0.00040 1.00143 D341 3.08931 0.00073 -0.00008 -0.00013 -0.00022 3.08909 D342 3.07236 0.00005 0.00015 0.00047 0.00062 3.07298 D343 -1.13278 0.00013 -0.00005 0.00086 0.00081 -1.13197 D344 0.95470 0.00009 0.00014 0.00085 0.00099 0.95569 D345 0.00635 -0.00073 -0.00095 -0.00173 -0.00267 0.00368 D346 -3.12965 -0.00032 -0.00006 -0.00367 -0.00373 -3.13338 D347 3.13854 -0.00088 -0.00042 0.00021 -0.00021 3.13833 D348 0.00254 -0.00046 0.00047 -0.00174 -0.00127 0.00127 D349 0.01606 -0.00013 0.00025 0.00083 0.00108 0.01714 D350 -3.14136 -0.00005 0.00030 0.00201 0.00231 -3.13905 D351 -3.11624 0.00002 -0.00028 -0.00107 -0.00135 -3.11759 D352 0.00952 0.00010 -0.00022 0.00011 -0.00011 0.00940 D353 3.13310 0.00106 0.00033 0.00083 0.00117 3.13427 D354 -0.03734 0.00067 0.00124 0.00281 0.00405 -0.03329 D355 -0.01402 0.00065 -0.00055 0.00276 0.00221 -0.01181 D356 3.09872 0.00025 0.00037 0.00473 0.00510 3.10382 D357 0.01863 -0.00056 0.00038 -0.00251 -0.00213 0.01650 D358 -3.12978 -0.00079 -0.00041 -0.00157 -0.00198 -3.13176 D359 -3.09183 -0.00012 -0.00060 -0.00462 -0.00522 -3.09705 D360 0.04295 -0.00035 -0.00139 -0.00368 -0.00507 0.03787 D361 -0.88901 0.00039 0.00068 0.00707 0.00776 -0.88126 D362 1.19354 0.00030 0.00048 0.00648 0.00696 1.20050 D363 -2.98318 0.00035 0.00046 0.00645 0.00691 -2.97627 D364 2.21649 -0.00012 0.00183 0.00953 0.01136 2.22784 D365 -1.98415 -0.00021 0.00162 0.00894 0.01056 -1.97359 D366 0.12232 -0.00016 0.00161 0.00891 0.01051 0.13283 D367 3.10742 0.00038 -0.00006 0.00279 0.00273 3.11015 D368 -0.01831 0.00030 -0.00011 0.00159 0.00148 -0.01683 D369 -0.02779 0.00061 0.00068 0.00190 0.00258 -0.02521 D370 3.12966 0.00053 0.00063 0.00071 0.00133 3.13100 D371 -1.10890 0.00127 0.00114 -0.00273 -0.00158 -1.11048 D372 1.04175 0.00073 0.00164 -0.00306 -0.00141 1.04034 D373 3.14076 0.00093 0.00163 -0.00422 -0.00258 3.13819 D374 2.02475 0.00099 0.00022 -0.00164 -0.00141 2.02334 D375 -2.10778 0.00045 0.00072 -0.00196 -0.00124 -2.10902 D376 -0.00877 0.00065 0.00071 -0.00312 -0.00240 -0.01117 D377 1.16787 -0.00069 -0.00034 -0.00248 -0.00282 1.16505 D378 -3.02226 -0.00062 -0.00085 -0.00243 -0.00329 -3.02555 D379 -0.93688 -0.00069 -0.00031 -0.00258 -0.00289 -0.93978 D380 -1.04571 0.00043 -0.00102 -0.00222 -0.00324 -1.04895 D381 1.04734 0.00050 -0.00153 -0.00218 -0.00371 1.04363 D382 3.13271 0.00043 -0.00099 -0.00232 -0.00331 3.12940 D383 3.12138 0.00016 -0.00076 -0.00114 -0.00189 3.11949 D384 -1.06876 0.00023 -0.00127 -0.00109 -0.00236 -1.07112 D385 1.01662 0.00017 -0.00073 -0.00124 -0.00197 1.01465 D386 0.01079 -0.00009 -0.00025 -0.00020 -0.00045 0.01035 D387 3.12513 0.00002 -0.00011 0.00019 0.00008 3.12521 D388 -3.10876 -0.00009 -0.00010 0.00020 0.00010 -3.10866 D389 0.00557 0.00002 0.00004 0.00059 0.00063 0.00619 D390 0.00828 0.00015 -0.00047 0.00088 0.00040 0.00868 D391 -3.12088 0.00006 0.00002 0.00036 0.00037 -3.12051 D392 3.12749 0.00017 -0.00063 0.00050 -0.00013 3.12736 D393 -0.00167 0.00008 -0.00014 -0.00002 -0.00016 -0.00183 D394 3.10718 -0.00000 0.00021 -0.00058 -0.00037 3.10681 D395 -0.03312 0.00004 0.00006 -0.00014 -0.00008 -0.03320 D396 -0.00757 -0.00010 0.00008 -0.00096 -0.00088 -0.00845 D397 3.13531 -0.00005 -0.00007 -0.00051 -0.00059 3.13473 D398 0.00610 0.00014 -0.00015 0.00088 0.00073 0.00683 D399 -3.13089 0.00004 -0.00029 -0.00147 -0.00176 -3.13265 D400 -3.13686 0.00009 0.00001 0.00042 0.00042 -3.13643 D401 0.00934 -0.00001 -0.00013 -0.00193 -0.00206 0.00728 D402 -1.08338 -0.00005 -0.00032 -0.00373 -0.00406 -1.08744 D403 1.01231 -0.00006 -0.00034 -0.00375 -0.00408 1.00823 D404 3.11049 -0.00003 -0.00041 -0.00380 -0.00421 3.10629 D405 2.05979 0.00001 -0.00051 -0.00319 -0.00370 2.05610 D406 -2.12770 -0.00000 -0.00052 -0.00320 -0.00373 -2.13143 D407 -0.02951 0.00002 -0.00059 -0.00325 -0.00385 -0.03336 D408 -3.13208 -0.00025 0.00068 -0.00110 -0.00042 -3.13250 D409 -0.00300 -0.00014 0.00019 -0.00057 -0.00038 -0.00338 D410 0.00512 -0.00013 0.00080 0.00115 0.00195 0.00708 D411 3.13421 -0.00002 0.00031 0.00168 0.00199 3.13620 D412 -1.79340 -0.00088 -0.00037 -0.01545 -0.01582 -1.80922 D413 0.35262 -0.00002 -0.00226 -0.01226 -0.01452 0.33810 D414 2.38866 0.00026 -0.00240 -0.01159 -0.01399 2.37467 D415 1.35364 -0.00102 -0.00052 -0.01824 -0.01876 1.33487 D416 -2.78353 -0.00015 -0.00242 -0.01504 -0.01746 -2.80099 D417 -0.74749 0.00013 -0.00255 -0.01437 -0.01693 -0.76442 D418 -1.99565 0.00166 -0.01168 0.01757 0.00588 -1.98977 D419 0.12617 0.00054 -0.01055 0.01159 0.00105 0.12722 D420 2.16645 0.00099 -0.01108 0.01266 0.00158 2.16803 D421 2.15380 0.00066 -0.00970 0.01364 0.00393 2.15774 D422 -2.00756 -0.00046 -0.00857 0.00766 -0.00090 -2.00847 D423 0.03272 -0.00001 -0.00910 0.00873 -0.00037 0.03235 D424 0.13648 0.00044 -0.00971 0.01319 0.00348 0.13996 D425 2.25830 -0.00068 -0.00857 0.00721 -0.00136 2.25694 D426 -1.98460 -0.00023 -0.00910 0.00827 -0.00083 -1.98543 D427 0.30157 -0.00034 0.00263 0.03548 0.03812 0.33968 D428 -2.87110 0.00050 -0.00056 0.04938 0.04883 -2.82227 D429 -1.85533 0.00024 0.00200 0.04075 0.04274 -1.81259 D430 1.25519 0.00108 -0.00119 0.05464 0.05345 1.30864 D431 2.45218 -0.00028 0.00229 0.03944 0.04173 2.49391 D432 -0.72049 0.00056 -0.00090 0.05334 0.05244 -0.66804 D433 -1.33858 0.00014 0.00335 0.02507 0.02842 -1.31016 D434 0.75499 0.00002 0.00318 0.02281 0.02598 0.78097 D435 2.87052 0.00009 0.00280 0.02321 0.02601 2.89654 D436 1.76557 0.00024 0.00448 0.02918 0.03366 1.79924 D437 -2.42405 0.00012 0.00431 0.02691 0.03123 -2.39282 D438 -0.30851 0.00019 0.00394 0.02732 0.03126 -0.27725 D439 -1.84758 -0.00015 -0.00110 -0.00895 -0.01005 -1.85763 D440 0.26598 -0.00011 -0.00106 -0.00872 -0.00978 0.25620 D441 2.39654 -0.00014 -0.00104 -0.00871 -0.00975 2.38679 D442 1.24177 0.00006 -0.00103 -0.00486 -0.00589 1.23588 D443 -2.92785 0.00009 -0.00099 -0.00463 -0.00562 -2.93347 D444 -0.79730 0.00007 -0.00097 -0.00462 -0.00559 -0.80289 D445 -2.09999 0.00012 0.00649 0.03821 0.04471 -2.05528 D446 0.00862 0.00024 0.00667 0.03963 0.04630 0.05493 D447 2.12752 0.00018 0.00632 0.03803 0.04435 2.17187 D448 1.04463 0.00016 0.00560 0.03193 0.03753 1.08216 D449 -3.12994 0.00028 0.00578 0.03335 0.03913 -3.09081 D450 -1.01105 0.00022 0.00543 0.03175 0.03718 -0.97388 Item Value Threshold Converged? Maximum Force 0.012854 0.002500 NO RMS Force 0.000918 0.001667 YES Maximum Displacement 0.271929 0.010000 NO RMS Displacement 0.029448 0.006667 NO Predicted change in Energy=-5.146033D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 02:33:18 2025, MaxMem= 4026531840 cpu: 7.0 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.512084 6.315559 18.085051 2 1 0 21.944383 5.385134 18.138960 3 6 0 21.312351 6.937441 19.396739 4 1 0 20.238678 7.063483 19.569886 5 6 0 21.907138 6.016773 20.506585 6 1 0 23.003123 6.078354 20.455417 7 1 0 21.601206 6.430496 21.471559 8 6 0 21.477031 4.591595 20.346880 9 7 0 22.024324 3.812802 19.336571 10 6 0 21.352268 2.669426 19.405797 11 1 0 21.539934 1.824528 18.760584 12 7 0 20.403800 2.636519 20.390714 13 6 0 20.492204 3.870647 20.988334 14 1 0 19.853546 4.150754 21.810974 15 6 0 21.925888 8.338489 19.521555 16 8 0 21.655015 9.077266 20.461493 17 7 0 13.041482 2.935182 26.390614 18 1 0 13.536981 2.796897 27.264069 19 6 0 13.868488 2.817343 25.191273 20 1 0 14.141777 3.808444 24.815048 21 6 0 15.133414 2.002631 25.528706 22 1 0 14.843488 1.034605 25.950849 23 1 0 15.702940 1.802244 24.617109 24 16 0 16.256795 2.801221 26.737920 25 6 0 13.156659 2.112010 24.020548 26 8 0 13.488818 2.400749 22.867781 27 7 0 12.239002 3.603158 20.096376 28 1 0 12.987330 4.257978 20.277313 29 6 0 12.324526 2.801205 18.891477 30 1 0 11.469029 3.012044 18.240826 31 6 0 13.646295 3.071109 18.150179 32 1 0 14.487020 2.746425 18.770405 33 1 0 13.648993 2.482526 17.229349 34 16 0 13.891004 4.859400 17.773941 35 6 0 12.247696 1.287389 19.171923 36 8 0 11.743336 0.531129 18.332254 37 7 0 12.824444 0.868744 20.320057 38 1 0 13.078235 1.540816 21.046239 39 6 0 12.833967 -0.548257 20.687865 40 1 0 12.964054 -1.117496 19.763574 41 6 0 13.977500 -0.892433 21.661719 42 1 0 13.839451 -0.337280 22.593112 43 1 0 13.870233 -1.956258 21.907633 44 6 0 15.348610 -0.643967 21.112066 45 7 0 15.935867 -1.503815 20.200613 46 6 0 17.126849 -0.976717 19.985873 47 1 0 17.870410 -1.410695 19.333881 48 7 0 17.383043 0.174216 20.711709 49 6 0 16.230526 0.380777 21.417139 50 1 0 16.098123 1.226450 22.072033 51 6 0 11.444185 -0.858811 21.280395 52 8 0 11.189141 -0.810329 22.488406 53 26 0 18.995342 1.273560 20.667443 54 6 0 20.722211 -1.040550 18.836998 55 6 0 20.310636 0.088021 23.526187 56 6 0 17.228990 3.651253 22.457680 57 6 0 17.682125 2.552385 17.769176 58 7 0 20.248715 -0.151787 21.084314 59 6 0 20.884860 -1.022869 20.213917 60 6 0 21.743443 -1.951158 20.938534 61 6 0 21.624994 -1.622995 22.265029 62 6 0 20.696029 -0.512469 22.343027 63 6 0 22.303334 -2.269749 23.433448 64 6 0 22.610236 -3.006440 20.320084 65 6 0 24.060707 -2.523217 20.007027 66 6 0 25.146966 -3.055360 20.978715 67 8 0 26.334746 -2.827889 20.624709 68 8 0 24.816061 -3.655054 22.035729 69 7 0 18.796023 1.777237 22.624105 70 6 0 19.418783 1.152611 23.663212 71 6 0 19.037816 1.736636 24.930007 72 6 0 18.156226 2.752719 24.635854 73 6 0 18.016957 2.764550 23.184130 74 6 0 19.541213 1.272237 26.266128 75 6 0 17.454577 3.688334 25.577905 76 6 0 18.395079 4.515412 26.466234 77 7 0 17.702777 2.831780 20.199073 78 6 0 17.086837 3.683018 21.069376 79 6 0 16.252755 4.630489 20.361811 80 6 0 16.392485 4.337948 19.022608 81 6 0 17.297921 3.196005 18.952222 82 6 0 15.404874 5.670671 21.036534 83 6 0 15.769726 5.002180 17.828483 84 6 0 16.109260 6.495038 17.684561 85 7 0 19.151916 0.815043 18.684064 86 6 0 18.525423 1.461611 17.644619 87 6 0 18.901366 0.858840 16.374163 88 6 0 19.774360 -0.156376 16.660477 89 6 0 19.909040 -0.160278 18.117074 90 6 0 18.398114 1.307593 15.034432 91 6 0 20.475735 -1.094624 15.720806 92 6 0 19.887165 -2.532557 15.654161 93 6 0 20.840369 -3.647168 16.199280 94 8 0 21.783091 -3.295434 16.960211 95 8 0 20.543586 -4.806954 15.828987 96 1 0 17.309095 1.191231 14.948561 97 1 0 18.624575 2.365696 14.843091 98 1 0 18.852588 0.721729 14.230205 99 1 0 14.786063 5.216559 21.823146 100 1 0 16.014635 6.448690 21.516156 101 1 0 14.735609 6.163880 20.327622 102 1 0 19.640947 0.181375 26.295261 103 1 0 20.531509 1.690016 26.497162 104 1 0 18.857410 1.557809 27.069591 105 1 0 22.645328 -1.523026 24.162032 106 1 0 21.620884 -2.950138 23.965276 107 1 0 23.175083 -2.846246 23.098598 108 1 0 18.951607 -2.598947 16.225035 109 1 0 19.624318 -2.795671 14.622981 110 1 0 15.773536 7.071966 18.550829 111 1 0 17.193172 6.625547 17.591036 112 1 0 15.634944 6.914600 16.789295 113 1 0 19.001916 3.879641 27.117033 114 1 0 19.076790 5.089010 25.828966 115 1 0 17.830694 5.215650 27.092680 116 1 0 24.336086 -2.820554 18.989660 117 1 0 24.120376 -1.427408 20.026864 118 1 0 20.466361 -0.648151 14.718776 119 1 0 21.525093 -1.200765 16.018353 120 1 0 22.693597 -3.849601 21.012203 121 1 0 22.160832 -3.374417 19.391379 122 1 0 17.279165 2.941636 16.840810 123 1 0 16.666323 4.394468 23.011714 124 1 0 20.748960 -0.311769 24.433532 125 1 0 21.251960 -1.804151 18.263269 126 1 0 16.113501 4.501265 16.921507 127 1 0 16.834416 4.386437 25.010789 128 6 0 20.571971 6.486203 17.098492 129 8 0 19.729933 7.380865 17.122943 130 6 0 20.686552 5.498184 15.943573 131 1 0 21.534283 5.762146 15.298976 132 1 0 20.844355 4.475983 16.303704 133 1 0 19.771462 5.543626 15.350088 134 7 0 22.840091 8.657722 18.561193 135 1 0 22.933123 8.063549 17.750552 136 1 0 23.233394 9.586806 18.561551 137 6 0 11.968807 3.795641 26.422872 138 8 0 11.512478 4.318829 25.416303 139 6 0 11.341775 4.003732 27.796091 140 1 0 10.383343 3.473824 27.832341 141 1 0 11.965516 3.650400 28.623503 142 1 0 11.133751 5.068851 27.928027 143 7 0 12.292121 1.134809 24.352291 144 1 0 11.908823 0.492422 23.649072 145 1 0 12.080077 0.974226 25.325615 146 6 0 11.090977 3.662667 20.834683 147 8 0 10.118351 2.956251 20.580199 148 6 0 11.103949 4.652308 21.987065 149 1 0 10.981060 4.123142 22.935175 150 1 0 12.025997 5.237759 22.045499 151 1 0 10.254582 5.334093 21.869811 152 7 0 10.504652 -1.152048 20.342197 153 1 0 10.710922 -0.844153 19.390486 154 1 0 9.541293 -1.096281 20.651345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0242739 0.0160023 0.0152186 Leave Link 202 at Tue Apr 1 02:33:18 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18643.3761049096 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 02:33:18 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74467 LenP2D= 214971. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.27D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1229 1207 1209 1224 1229 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 02:33:21 2025, MaxMem= 4026531840 cpu: 62.2 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 02:33:22 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.005822 -0.044405 0.009022 Rot= 1.000000 0.000306 -0.000078 -0.000370 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92696590918 Leave Link 401 at Tue Apr 1 02:33:32 2025, MaxMem= 4026531840 cpu: 187.3 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.78878974829 DIIS: error= 1.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.78878974829 IErMin= 1 ErrMin= 1.65D-03 ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-03 BMatP= 5.89D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.937 Goal= None Shift= 0.000 GapD= 0.937 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.93D-05 MaxDP=9.30D-03 OVMax= 2.19D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.93D-05 CP: 1.00D+00 E= -4819.79867237833 Delta-E= -0.009882630038 Rises=F Damp=F DIIS: error= 6.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79867237833 IErMin= 2 ErrMin= 6.09D-04 ErrMax= 6.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-04 BMatP= 5.89D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.09D-03 Coeff-Com: -0.155D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.154D-01 0.102D+01 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=3.99D-04 MaxDP=9.24D-02 DE=-9.88D-03 OVMax= 4.15D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.93D-04 CP: 9.99D-01 3.17D-01 E= -4819.58139944098 Delta-E= 0.217272937356 Rises=F Damp=F DIIS: error= 2.31D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79867237833 IErMin= 2 ErrMin= 6.09D-04 ErrMax= 2.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-01 BMatP= 3.14D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.988D+00 0.121D-01 Coeff: 0.000D+00 0.988D+00 0.121D-01 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=2.29D-04 MaxDP=4.85D-02 DE= 2.17D-01 OVMax= 2.67D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.88D-05 CP: 1.00D+00 6.76D-01 4.53D-01 E= -4819.75817343954 Delta-E= -0.176773998563 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79867237833 IErMin= 2 ErrMin= 6.09D-04 ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-02 BMatP= 3.14D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.953D+00 0.000D+00 0.471D-01 Coeff: 0.000D+00 0.953D+00 0.000D+00 0.471D-01 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=3.08D-02 DE=-1.77D-01 OVMax= 1.00D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 3.73D-05 CP: 1.00D+00 8.53D-01 2.15D-01 3.13D-01 E= -4819.79312294035 Delta-E= -0.034949500809 Rises=F Damp=F DIIS: error= 3.58D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79867237833 IErMin= 2 ErrMin= 6.09D-04 ErrMax= 3.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-03 BMatP= 3.14D-04 IDIUse=3 WtCom= 1.43D-01 WtEn= 8.57D-01 Coeff-Com: -0.493D-01 0.758D+00-0.329D-01 0.113D-01 0.312D+00 Coeff-En: 0.000D+00 0.854D+00 0.000D+00 0.000D+00 0.146D+00 Coeff: -0.706D-02 0.840D+00-0.471D-02 0.161D-02 0.170D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.28D-05 MaxDP=1.22D-02 DE=-3.49D-02 OVMax= 7.86D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.93D-05 CP: 1.00D+00 1.00D+00 7.36D-02 5.67D-01 -4.36D-01 E= -4819.79659552789 Delta-E= -0.003472587538 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.79867237833 IErMin= 2 ErrMin= 6.09D-04 ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 3.14D-04 IDIUse=3 WtCom= 1.82D-01 WtEn= 8.18D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.410D-01 0.554D+00 0.160D-01-0.165D+00 0.342D+00 0.294D+00 Coeff-En: 0.000D+00 0.803D+00 0.000D+00 0.000D+00 0.113D+00 0.834D-01 Coeff: -0.747D-02 0.758D+00 0.291D-02-0.300D-01 0.155D+00 0.122D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=6.39D-05 MaxDP=1.38D-02 DE=-3.47D-03 OVMax= 7.72D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.38D-06 CP: 1.00D+00 1.01D+00 5.22D-02 -4.25D-02 7.63D-01 CP: 2.48D-01 E= -4819.79858969162 Delta-E= -0.001994163733 Rises=F Damp=F DIIS: error= 7.89D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -4819.79867237833 IErMin= 2 ErrMin= 6.09D-04 ErrMax= 7.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-04 BMatP= 3.14D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.89D-03 EnCoef did 4 forward-backward iterations Coeff-Com: -0.316D-01 0.407D+00-0.568D-02 0.589D-01-0.907D-01 0.156D+00 Coeff-Com: 0.506D+00 Coeff-En: 0.000D+00 0.299D+00 0.000D+00 0.000D+00 0.000D+00 0.212D+00 Coeff-En: 0.489D+00 Coeff: -0.314D-01 0.406D+00-0.564D-02 0.584D-01-0.900D-01 0.157D+00 Coeff: 0.506D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=4.56D-03 DE=-1.99D-03 OVMax= 2.60D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 6.10D-06 CP: 1.00D+00 1.05D+00 3.68D-02 1.07D-01 2.07D-01 CP: 2.67D-01 7.17D-01 E= -4819.79903769511 Delta-E= -0.000448003495 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79903769511 IErMin= 8 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 3.14D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.129D-01 0.149D+00 0.342D-02-0.586D-02-0.257D-01 0.131D+00 Coeff-Com: 0.290D+00 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.418D-01 0.958D+00 Coeff: -0.128D-01 0.149D+00 0.341D-02-0.585D-02-0.257D-01 0.130D+00 Coeff: 0.290D+00 0.472D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.22D-06 MaxDP=1.32D-03 DE=-4.48D-04 OVMax= 6.87D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.86D-06 CP: 1.00D+00 1.04D+00 4.40D-02 1.69D-01 1.51D-01 CP: 3.73D-01 6.82D-01 7.44D-01 E= -4819.79901752538 Delta-E= 0.000020169729 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4819.79903769511 IErMin= 8 ErrMin= 1.42D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 EnCoef did 3 forward-backward iterations Coeff-Com: -0.568D-02 0.587D-01 0.304D-02-0.228D-01 0.128D-01 0.749D-01 Coeff-Com: 0.172D+00 0.408D+00 0.299D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.725D-01 0.602D+00 0.325D+00 Coeff: -0.567D-02 0.587D-01 0.303D-02-0.227D-01 0.128D-01 0.748D-01 Coeff: 0.171D+00 0.409D+00 0.299D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=9.76D-04 DE= 2.02D-05 OVMax= 6.39D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 1.00D+00 1.05D+00 3.48D-02 1.11D-01 2.20D-01 CP: 3.65D-01 7.82D-01 7.99D-01 4.88D-01 E= -4819.79905064212 Delta-E= -0.000033116736 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79905064212 IErMin=10 ErrMin= 6.07D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.778D-02 0.184D-02-0.787D-02 0.451D-03 0.188D-01 Coeff-Com: 0.830D-01 0.193D+00 0.212D+00 0.492D+00 Coeff: -0.127D-02 0.778D-02 0.184D-02-0.787D-02 0.451D-03 0.188D-01 Coeff: 0.830D-01 0.193D+00 0.212D+00 0.492D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=3.85D-04 DE=-3.31D-05 OVMax= 2.59D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.05D+00 3.95D-02 1.20D-01 2.29D-01 CP: 3.46D-01 8.14D-01 9.28D-01 6.57D-01 7.99D-01 E= -4819.79905164811 Delta-E= -0.000001005992 Rises=F Damp=F DIIS: error= 5.80D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79905164811 IErMin=11 ErrMin= 5.80D-05 ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.848D-02-0.180D-04 0.310D-03-0.166D-02-0.590D-02 Coeff-Com: 0.347D-01 0.628D-01 0.106D+00 0.464D+00 0.349D+00 Coeff: 0.319D-03-0.848D-02-0.180D-04 0.310D-03-0.166D-02-0.590D-02 Coeff: 0.347D-01 0.628D-01 0.106D+00 0.464D+00 0.349D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.70D-04 DE=-1.01D-06 OVMax= 7.83D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 5.49D-07 CP: 1.00D+00 1.05D+00 3.81D-02 1.13D-01 2.36D-01 CP: 3.49D-01 8.60D-01 9.58D-01 7.42D-01 1.10D+00 CP: 7.37D-01 E= -4819.79905275994 Delta-E= -0.000001111832 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79905275994 IErMin=12 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 8.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-03-0.863D-02-0.444D-04 0.153D-03 0.342D-03-0.639D-02 Coeff-Com: 0.509D-02-0.844D-02 0.191D-01 0.255D+00 0.272D+00 0.472D+00 Coeff: 0.537D-03-0.863D-02-0.444D-04 0.153D-03 0.342D-03-0.639D-02 Coeff: 0.509D-02-0.844D-02 0.191D-01 0.255D+00 0.272D+00 0.472D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.24D-07 MaxDP=1.19D-04 DE=-1.11D-06 OVMax= 6.15D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.05D+00 3.81D-02 1.12D-01 2.38D-01 CP: 3.48D-01 8.82D-01 1.01D+00 8.00D-01 1.29D+00 CP: 1.00D+00 1.17D+00 E= -4819.79905292040 Delta-E= -0.000000160457 Rises=F Damp=F DIIS: error= 7.83D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79905292040 IErMin=13 ErrMin= 7.83D-06 ErrMax= 7.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 8.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.323D-02 0.509D-04-0.145D-03-0.161D-03 0.371D-04 Coeff-Com: -0.642D-02-0.366D-01-0.309D-01 0.284D-01 0.714D-01 0.208D+00 Coeff-Com: 0.769D+00 Coeff: 0.274D-03-0.323D-02 0.509D-04-0.145D-03-0.161D-03 0.371D-04 Coeff: -0.642D-02-0.366D-01-0.309D-01 0.284D-01 0.714D-01 0.208D+00 Coeff: 0.769D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.80D-07 MaxDP=1.43D-04 DE=-1.60D-07 OVMax= 7.96D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.05D+00 3.80D-02 1.12D-01 2.38D-01 CP: 3.48D-01 9.13D-01 1.07D+00 8.91D-01 1.51D+00 CP: 1.29D+00 1.64D+00 1.22D+00 E= -4819.79905304241 Delta-E= -0.000000122007 Rises=F Damp=F DIIS: error= 6.71D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79905304241 IErMin=14 ErrMin= 6.71D-06 ErrMax= 6.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.286D-02 0.147D-03-0.772D-03 0.373D-04 0.660D-02 Coeff-Com: -0.954D-02-0.356D-01-0.473D-01-0.129D+00-0.112D+00-0.186D+00 Coeff-Com: 0.806D+00 0.704D+00 Coeff: -0.103D-03 0.286D-02 0.147D-03-0.772D-03 0.373D-04 0.660D-02 Coeff: -0.954D-02-0.356D-01-0.473D-01-0.129D+00-0.112D+00-0.186D+00 Coeff: 0.806D+00 0.704D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=1.69D-04 DE=-1.22D-07 OVMax= 9.80D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.05D+00 3.81D-02 1.12D-01 2.37D-01 CP: 3.49D-01 9.47D-01 1.15D+00 9.99D-01 1.78D+00 CP: 1.66D+00 2.19D+00 2.24D+00 1.07D+00 E= -4819.79905314091 Delta-E= -0.000000098506 Rises=F Damp=F DIIS: error= 4.31D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.79905314091 IErMin=15 ErrMin= 4.31D-06 ErrMax= 4.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-03 0.439D-02 0.197D-03-0.109D-02 0.200D-03 0.710D-02 Coeff-Com: -0.620D-02-0.193D-01-0.320D-01-0.130D+00-0.151D+00-0.302D+00 Coeff-Com: 0.368D+00 0.678D+00 0.583D+00 Coeff: -0.231D-03 0.439D-02 0.197D-03-0.109D-02 0.200D-03 0.710D-02 Coeff: -0.620D-02-0.193D-01-0.320D-01-0.130D+00-0.151D+00-0.302D+00 Coeff: 0.368D+00 0.678D+00 0.583D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.03D-07 MaxDP=1.34D-04 DE=-9.85D-08 OVMax= 7.08D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 8.48D-08 CP: 1.00D+00 1.05D+00 3.80D-02 1.12D-01 2.35D-01 CP: 3.51D-01 9.72D-01 1.20D+00 1.07D+00 1.98D+00 CP: 1.92D+00 2.63D+00 2.84D+00 1.82D+00 1.14D+00 E= -4819.79905319159 Delta-E= -0.000000050673 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79905319159 IErMin=16 ErrMin= 2.99D-06 ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.223D-02 0.648D-04-0.288D-03-0.375D-03 0.256D-02 Coeff-Com: 0.324D-03-0.142D-02-0.480D-02-0.420D-01-0.768D-01-0.162D+00 Coeff-Com: -0.433D-01 0.272D+00 0.453D+00 0.600D+00 Coeff: -0.137D-03 0.223D-02 0.648D-04-0.288D-03-0.375D-03 0.256D-02 Coeff: 0.324D-03-0.142D-02-0.480D-02-0.420D-01-0.768D-01-0.162D+00 Coeff: -0.433D-01 0.272D+00 0.453D+00 0.600D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=6.52D-05 DE=-5.07D-08 OVMax= 3.19D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 6.47D-08 CP: 1.00D+00 1.05D+00 3.79D-02 1.12D-01 2.34D-01 CP: 3.51D-01 9.82D-01 1.23D+00 1.10D+00 2.07D+00 CP: 2.05D+00 2.84D+00 3.00D+00 2.20D+00 1.62D+00 CP: 1.09D+00 E= -4819.79905319909 Delta-E= -0.000000007505 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79905319909 IErMin=17 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-04 0.831D-04-0.187D-04 0.984D-04-0.143D-03-0.113D-02 Coeff-Com: 0.257D-02 0.450D-02 0.824D-02 0.146D-01-0.709D-02-0.591D-02 Coeff-Com: -0.158D+00-0.370D-01 0.118D+00 0.448D+00 0.613D+00 Coeff: -0.202D-04 0.831D-04-0.187D-04 0.984D-04-0.143D-03-0.113D-02 Coeff: 0.257D-02 0.450D-02 0.824D-02 0.146D-01-0.709D-02-0.591D-02 Coeff: -0.158D+00-0.370D-01 0.118D+00 0.448D+00 0.613D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=3.77D-05 DE=-7.51D-09 OVMax= 1.34D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 4.23D-08 CP: 1.00D+00 1.05D+00 3.79D-02 1.12D-01 2.35D-01 CP: 3.50D-01 9.86D-01 1.24D+00 1.12D+00 2.11D+00 CP: 2.10D+00 2.93D+00 3.00D+00 2.49D+00 1.95D+00 CP: 1.56D+00 1.43D+00 E= -4819.79905320601 Delta-E= -0.000000006923 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79905320601 IErMin=18 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-10 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-04-0.689D-03-0.348D-04 0.248D-03-0.272D-03-0.184D-02 Coeff-Com: 0.245D-02 0.401D-02 0.914D-02 0.235D-01 0.161D-01 0.504D-01 Coeff-Com: -0.119D+00-0.119D+00-0.464D-01 0.145D+00 0.469D+00 0.567D+00 Coeff: 0.300D-04-0.689D-03-0.348D-04 0.248D-03-0.272D-03-0.184D-02 Coeff: 0.245D-02 0.401D-02 0.914D-02 0.235D-01 0.161D-01 0.504D-01 Coeff: -0.119D+00-0.119D+00-0.464D-01 0.145D+00 0.469D+00 0.567D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.59D-08 MaxDP=2.17D-05 DE=-6.92D-09 OVMax= 5.95D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.05D+00 3.79D-02 1.12D-01 2.35D-01 CP: 3.50D-01 9.88D-01 1.24D+00 1.12D+00 2.12D+00 CP: 2.13D+00 2.97D+00 3.00D+00 2.68D+00 2.16D+00 CP: 1.81D+00 1.96D+00 1.02D+00 E= -4819.79905320613 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79905320613 IErMin=19 ErrMin= 7.05D-07 ErrMax= 7.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-10 BMatP= 6.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-04-0.661D-03-0.130D-04 0.119D-03-0.223D-03-0.103D-02 Coeff-Com: 0.914D-03 0.610D-03 0.433D-02 0.128D-01 0.163D-01 0.546D-01 Coeff-Com: -0.208D-01-0.885D-01-0.973D-01-0.113D+00 0.782D-01 0.508D+00 Coeff-Com: 0.646D+00 Coeff: 0.380D-04-0.661D-03-0.130D-04 0.119D-03-0.223D-03-0.103D-02 Coeff: 0.914D-03 0.610D-03 0.433D-02 0.128D-01 0.163D-01 0.546D-01 Coeff: -0.208D-01-0.885D-01-0.973D-01-0.113D+00 0.782D-01 0.508D+00 Coeff: 0.646D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=1.63D-05 DE=-1.13D-10 OVMax= 3.93D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 1.05D+00 3.79D-02 1.12D-01 2.35D-01 CP: 3.50D-01 9.87D-01 1.24D+00 1.12D+00 2.13D+00 CP: 2.14D+00 2.99D+00 3.00D+00 2.83D+00 2.38D+00 CP: 2.06D+00 2.34D+00 1.28D+00 1.15D+00 E= -4819.79905320722 Delta-E= -0.000000001091 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79905320722 IErMin=20 ErrMin= 3.48D-07 ErrMax= 3.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 4.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-04-0.291D-03 0.498D-05 0.396D-05-0.186D-03 0.128D-04 Coeff-Com: -0.277D-03-0.152D-02 0.177D-04-0.416D-03 0.718D-02 0.296D-01 Coeff-Com: 0.415D-01-0.254D-01-0.637D-01-0.187D+00-0.195D+00 0.201D+00 Coeff-Com: 0.600D+00 0.593D+00 Coeff: 0.224D-04-0.291D-03 0.498D-05 0.396D-05-0.186D-03 0.128D-04 Coeff: -0.277D-03-0.152D-02 0.177D-04-0.416D-03 0.718D-02 0.296D-01 Coeff: 0.415D-01-0.254D-01-0.637D-01-0.187D+00-0.195D+00 0.201D+00 Coeff: 0.600D+00 0.593D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.43D-08 MaxDP=8.91D-06 DE=-1.09D-09 OVMax= 2.92D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79905320709 Delta-E= 0.000000000127 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79905320722 IErMin=20 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D-05-0.683D-04 0.225D-04-0.157D-03 0.217D-03-0.478D-03 Coeff-Com: -0.151D-02-0.953D-03-0.445D-02 0.205D-02 0.897D-02 0.366D-01 Coeff-Com: 0.117D-02-0.212D-01-0.110D+00-0.195D+00 0.250D-01 0.252D+00 Coeff-Com: 0.490D+00 0.518D+00 Coeff: 0.977D-05-0.683D-04 0.225D-04-0.157D-03 0.217D-03-0.478D-03 Coeff: -0.151D-02-0.953D-03-0.445D-02 0.205D-02 0.897D-02 0.366D-01 Coeff: 0.117D-02-0.212D-01-0.110D+00-0.195D+00 0.250D-01 0.252D+00 Coeff: 0.490D+00 0.518D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=4.97D-06 DE= 1.27D-10 OVMax= 1.48D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 E= -4819.79905320845 Delta-E= -0.000000001357 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79905320845 IErMin=20 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 3.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-05 0.600D-04-0.386D-04 0.118D-03-0.213D-03-0.501D-03 Coeff-Com: -0.422D-03-0.311D-02-0.256D-03-0.240D-02 0.119D-01 0.715D-02 Coeff-Com: 0.861D-02-0.944D-02-0.795D-01-0.138D-01-0.528D-01 0.118D+00 Coeff-Com: 0.367D+00 0.649D+00 Coeff: -0.152D-05 0.600D-04-0.386D-04 0.118D-03-0.213D-03-0.501D-03 Coeff: -0.422D-03-0.311D-02-0.256D-03-0.240D-02 0.119D-01 0.715D-02 Coeff: 0.861D-02-0.944D-02-0.795D-01-0.138D-01-0.528D-01 0.118D+00 Coeff: 0.367D+00 0.649D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=3.47D-06 DE=-1.36D-09 OVMax= 1.91D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.42D+00 E= -4819.79905320850 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79905320850 IErMin=20 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04-0.529D-05-0.593D-04 0.350D-04 0.895D-04 0.181D-03 Coeff-Com: -0.689D-03 0.479D-03-0.255D-02-0.295D-02 0.556D-03 0.976D-02 Coeff-Com: 0.242D-01-0.635D-02 0.859D-02-0.118D+00-0.632D-01 0.104D+00 Coeff-Com: 0.436D+00 0.610D+00 Coeff: 0.212D-04-0.529D-05-0.593D-04 0.350D-04 0.895D-04 0.181D-03 Coeff: -0.689D-03 0.479D-03-0.255D-02-0.295D-02 0.556D-03 0.976D-02 Coeff: 0.242D-01-0.635D-02 0.859D-02-0.118D+00-0.632D-01 0.104D+00 Coeff: 0.436D+00 0.610D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=9.80D-09 MaxDP=1.99D-06 DE=-5.46D-11 OVMax= 9.74D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 4.57D-09 CP: 1.00D+00 1.64D+00 1.45D+00 E= -4819.79905320887 Delta-E= -0.000000000371 Rises=F Damp=F DIIS: error= 7.21D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79905320887 IErMin=20 ErrMin= 7.21D-08 ErrMax= 7.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-05-0.104D-03 0.140D-03 0.279D-03 0.410D-03 0.427D-03 Coeff-Com: 0.968D-03-0.956D-03-0.717D-02-0.336D-02 0.415D-02 0.225D-01 Coeff-Com: 0.218D-01 0.238D-01-0.677D-01-0.869D-01-0.650D-01 0.280D-01 Coeff-Com: 0.400D+00 0.728D+00 Coeff: -0.430D-05-0.104D-03 0.140D-03 0.279D-03 0.410D-03 0.427D-03 Coeff: 0.968D-03-0.956D-03-0.717D-02-0.336D-02 0.415D-02 0.225D-01 Coeff: 0.218D-01 0.238D-01-0.677D-01-0.869D-01-0.650D-01 0.280D-01 Coeff: 0.400D+00 0.728D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.18D-09 MaxDP=1.56D-06 DE=-3.71D-10 OVMax= 7.22D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 2.27D-09 CP: 1.00D+00 1.77D+00 1.81D+00 1.60D+00 E= -4819.79905320859 Delta-E= 0.000000000287 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79905320887 IErMin=20 ErrMin= 3.71D-08 ErrMax= 3.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 4.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-04-0.594D-04-0.171D-03-0.245D-03-0.794D-03-0.163D-03 Coeff-Com: -0.200D-02 0.348D-03 0.259D-02 0.262D-02 0.786D-02 0.536D-02 Coeff-Com: -0.871D-03-0.341D-01-0.370D-01-0.433D-01-0.982D-01 0.334D-01 Coeff-Com: 0.420D+00 0.745D+00 Coeff: 0.266D-04-0.594D-04-0.171D-03-0.245D-03-0.794D-03-0.163D-03 Coeff: -0.200D-02 0.348D-03 0.259D-02 0.262D-02 0.786D-02 0.536D-02 Coeff: -0.871D-03-0.341D-01-0.370D-01-0.433D-01-0.982D-01 0.334D-01 Coeff: 0.420D+00 0.745D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=6.77D-09 MaxDP=1.36D-06 DE= 2.87D-10 OVMax= 6.76D-06 Cycle 26 Pass 1 IDiag 1: RMSU= 1.11D-09 CP: 1.00D+00 1.96D+00 2.12D+00 1.89D+00 1.12D+00 E= -4819.79905320816 Delta-E= 0.000000000426 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.79905320887 IErMin=20 ErrMin= 2.32D-08 ErrMax= 2.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-13 BMatP= 1.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-05 0.396D-04 0.344D-04 0.350D-03 0.210D-03 0.757D-03 Coeff-Com: -0.634D-03-0.729D-03-0.279D-02-0.276D-02 0.367D-02 0.791D-02 Coeff-Com: 0.148D-01 0.126D-01-0.746D-02-0.104D+00-0.135D+00 0.740D-02 Coeff-Com: 0.517D+00 0.690D+00 Coeff: -0.375D-05 0.396D-04 0.344D-04 0.350D-03 0.210D-03 0.757D-03 Coeff: -0.634D-03-0.729D-03-0.279D-02-0.276D-02 0.367D-02 0.791D-02 Coeff: 0.148D-01 0.126D-01-0.746D-02-0.104D+00-0.135D+00 0.740D-02 Coeff: 0.517D+00 0.690D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.79D-09 MaxDP=6.08D-07 DE= 4.26D-10 OVMax= 1.88D-06 SCF Done: E(RB3LYP) = -4819.79905321 A.U. after 26 cycles NFock= 26 Conv=0.28D-08 -V/T= 2.0168 KE= 4.740357439294D+03 PE=-4.865487692063D+04 EE= 2.045134432321D+04 Leave Link 502 at Tue Apr 1 02:43:45 2025, MaxMem= 4026531840 cpu: 11007.1 elap: 612.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 02:43:45 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74467 LenP2D= 214971. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 02:43:46 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 02:43:46 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 02:45:04 2025, MaxMem= 4026531840 cpu: 1404.9 elap: 78.2 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.60304560D+01 2.16184138D+00-7.29862975D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000288606 0.000506655 -0.000326154 2 1 0.000113157 -0.000221544 0.000072618 3 6 0.000056927 -0.000108377 -0.000030128 4 1 0.000051466 -0.000146157 -0.000060160 5 6 0.000221318 -0.000150818 -0.000264654 6 1 -0.000173443 0.000009947 -0.000005371 7 1 -0.000132694 -0.000002459 0.000055781 8 6 -0.000272137 -0.000296489 0.000087119 9 7 0.000654192 -0.000439791 -0.000086445 10 6 -0.000542804 0.000859808 -0.000811002 11 1 0.000108248 -0.000014986 0.000045319 12 7 0.000607529 -0.000049582 0.001131068 13 6 -0.000404086 -0.000067592 0.000062654 14 1 0.000147798 -0.000033423 0.000054741 15 6 0.000174667 0.000195397 -0.000273983 16 8 -0.000204975 -0.000049220 0.000116084 17 7 0.000542130 0.000316046 0.000598645 18 1 -0.000270209 0.000032519 0.000065186 19 6 -0.000382693 -0.000129761 -0.000412962 20 1 0.000119174 -0.000076753 0.000180970 21 6 -0.000137339 0.000203229 -0.000213857 22 1 -0.000107863 -0.000155151 -0.000195228 23 1 -0.000106117 0.000246830 0.000059446 24 16 0.000646226 -0.000021824 0.000065922 25 6 0.001103467 -0.001020063 -0.000185836 26 8 -0.000413564 -0.000356782 -0.000614265 27 7 0.000340726 0.000004263 -0.000019300 28 1 -0.000174522 0.000064308 0.000042703 29 6 0.000002107 0.000179301 -0.000073916 30 1 -0.000041129 0.000309046 0.000131491 31 6 0.000032231 0.000166875 -0.000458187 32 1 0.000053548 -0.000112556 0.000016420 33 1 0.000077736 0.000032794 -0.000033416 34 16 0.000117493 -0.000000734 0.000102984 35 6 -0.000417401 0.000573748 -0.000885190 36 8 0.000599026 -0.000065050 0.000759303 37 7 0.000434764 -0.000947913 0.000955073 38 1 -0.000064729 0.000257346 -0.000471339 39 6 0.000362429 -0.000235749 0.000614712 40 1 0.000421998 0.000083782 0.000018725 41 6 -0.000123449 0.000229833 -0.000634707 42 1 -0.000146195 0.000218726 -0.000190528 43 1 0.000031454 -0.000273549 0.000085553 44 6 0.000211352 0.000018233 -0.000244129 45 7 0.000064449 -0.000407672 0.000165051 46 6 -0.000436635 0.000173094 -0.000751685 47 1 -0.000099761 -0.000133332 0.000071955 48 7 -0.000259620 -0.000150704 0.000868740 49 6 0.000304322 -0.000032989 0.000157258 50 1 0.000057415 0.000172167 0.000188523 51 6 -0.000838409 0.000944040 0.000268412 52 8 0.000471837 -0.000730131 0.000187484 53 26 -0.000196549 0.000586894 -0.000649189 54 6 0.000185463 -0.000372726 0.000082067 55 6 -0.000224180 0.000173524 0.000326977 56 6 -0.000341291 0.000102818 -0.000446768 57 6 0.000164669 -0.000223284 -0.000106435 58 7 -0.000028385 0.000086832 0.000578341 59 6 -0.000137215 0.000150637 -0.000511699 60 6 0.000236422 0.000091689 0.000165486 61 6 0.000005610 -0.000074749 0.000365880 62 6 0.000147562 -0.000144314 -0.000502740 63 6 -0.000284575 -0.000028802 0.000148377 64 6 0.000054796 -0.000370091 0.000010314 65 6 -0.000004517 0.000241504 0.000888454 66 6 0.000656890 0.000401442 -0.000314988 67 8 -0.000499668 0.000118320 -0.000098555 68 8 -0.000343760 -0.000403586 -0.000015075 69 7 -0.000615052 0.000158309 0.000073389 70 6 0.000353353 -0.000005648 -0.000080273 71 6 -0.000156721 -0.000059050 0.000248526 72 6 -0.000208667 -0.000302245 0.000234434 73 6 0.000257112 -0.000428142 0.000302942 74 6 -0.000000791 -0.000037385 0.000061170 75 6 0.000132590 0.000030179 -0.000554724 76 6 0.000185573 0.000196336 -0.000028246 77 7 0.000222226 -0.000334488 -0.000353652 78 6 -0.000208921 -0.000262089 0.000355704 79 6 0.000094105 0.000100970 -0.000095141 80 6 -0.000307263 -0.000045963 -0.000019371 81 6 -0.000210162 0.000038316 0.000506032 82 6 -0.000028277 0.000008652 -0.000004856 83 6 0.000229684 0.000152624 -0.000054993 84 6 -0.000127522 -0.000062239 0.000028932 85 7 0.000789871 -0.000428020 0.000215235 86 6 -0.000350294 0.000397903 -0.000273394 87 6 0.000072048 -0.000112587 -0.000096304 88 6 -0.000012486 -0.000092239 0.000139756 89 6 -0.000321479 0.000425735 -0.000199092 90 6 -0.000004325 0.000060373 -0.000032186 91 6 -0.000008356 -0.000036403 -0.000023502 92 6 -0.000269839 -0.000170686 -0.000670488 93 6 0.000037256 0.000787958 0.000632911 94 8 0.000003897 0.000057297 -0.000036355 95 8 0.000077535 -0.000712731 -0.000205360 96 1 0.000022638 -0.000022016 0.000020060 97 1 -0.000021045 0.000008707 -0.000009776 98 1 -0.000021776 0.000035285 -0.000030140 99 1 0.000110957 0.000079758 -0.000015783 100 1 0.000013030 0.000087088 -0.000043153 101 1 -0.000051112 -0.000075511 0.000084414 102 1 0.000008963 0.000006038 0.000004828 103 1 -0.000012237 -0.000014360 0.000009194 104 1 -0.000036159 -0.000089634 0.000053406 105 1 -0.000097549 0.000064970 0.000041614 106 1 0.000024640 -0.000009193 0.000037522 107 1 0.000171556 0.000028857 -0.000093480 108 1 0.000248948 0.000054191 0.000377111 109 1 -0.000226036 0.000230613 0.000014983 110 1 -0.000143328 0.000063434 -0.000012149 111 1 -0.000089267 -0.000139580 -0.000215540 112 1 0.000057143 -0.000000507 -0.000002876 113 1 -0.000045042 0.000139918 0.000006300 114 1 -0.000041915 0.000042375 0.000053031 115 1 -0.000002608 0.000036840 0.000019460 116 1 0.000018841 -0.000334555 -0.000004783 117 1 0.000046266 -0.000050556 -0.000514333 118 1 0.000237274 -0.000078139 -0.000064135 119 1 -0.000156272 0.000136607 0.000333451 120 1 0.000104093 -0.000053932 -0.000203746 121 1 -0.000092914 0.000310320 -0.000093908 122 1 -0.000033607 0.000050882 0.000060553 123 1 0.000023160 -0.000115405 0.000000643 124 1 -0.000004855 -0.000028558 -0.000007301 125 1 -0.000055272 0.000070779 -0.000065791 126 1 0.000198103 0.000088738 -0.000000763 127 1 0.000010642 0.000022644 -0.000162473 128 6 0.000185462 -0.000133584 0.000325557 129 8 -0.000104238 -0.000041965 0.000151644 130 6 -0.000104596 0.000250930 -0.000181011 131 1 0.000117801 -0.000206491 0.000080147 132 1 -0.000028086 -0.000010784 0.000107406 133 1 0.000003348 0.000126904 -0.000078353 134 7 0.000621896 -0.000323366 0.000420006 135 1 -0.000134858 0.000091830 -0.000175563 136 1 -0.000292897 0.000203370 -0.000193915 137 6 0.000038853 -0.000134433 0.000097997 138 8 -0.000167017 0.000154762 -0.000005128 139 6 -0.000103395 -0.000044334 -0.000061281 140 1 -0.000031860 0.000075212 -0.000006358 141 1 0.000013111 -0.000003217 -0.000041582 142 1 0.000021574 0.000028865 0.000014010 143 7 0.000254793 -0.000626803 -0.000149336 144 1 -0.000824123 0.000790268 -0.000257031 145 1 -0.000149795 0.000073578 0.000209595 146 6 -0.000397074 -0.000120256 0.001053357 147 8 0.000088597 0.000349770 -0.000572803 148 6 -0.000216043 0.000446728 -0.000403443 149 1 -0.000044438 -0.000000146 -0.000007747 150 1 -0.000063288 0.000130848 -0.000201747 151 1 -0.000076971 -0.000230991 0.000198365 152 7 0.000176118 -0.000514769 0.000061652 153 1 -0.000325129 0.000028925 0.000136364 154 1 0.000269824 0.000065365 -0.000076282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131068 RMS 0.000295430 Leave Link 716 at Tue Apr 1 02:45:04 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002857962 RMS 0.000362046 Search for a local minimum. Step number 20 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36205D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -5.31D-04 DEPred=-5.15D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 8.4090D-02 9.2895D-01 Trust test= 1.03D+00 RLast= 3.10D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00081 0.00229 0.00235 0.00246 0.00251 Eigenvalues --- 0.00254 0.00265 0.00267 0.00295 0.00302 Eigenvalues --- 0.00355 0.00369 0.00461 0.00465 0.00499 Eigenvalues --- 0.00511 0.00533 0.00569 0.00634 0.00738 Eigenvalues --- 0.00773 0.00777 0.00786 0.00791 0.00810 Eigenvalues --- 0.00850 0.00937 0.00947 0.00955 0.01029 Eigenvalues --- 0.01066 0.01082 0.01089 0.01135 0.01158 Eigenvalues --- 0.01230 0.01285 0.01297 0.01326 0.01335 Eigenvalues --- 0.01356 0.01379 0.01395 0.01408 0.01421 Eigenvalues --- 0.01449 0.01466 0.01502 0.01527 0.01562 Eigenvalues --- 0.01568 0.01605 0.01611 0.01629 0.01669 Eigenvalues --- 0.01731 0.01807 0.01839 0.01859 0.01896 Eigenvalues --- 0.01901 0.01907 0.01925 0.01949 0.01956 Eigenvalues --- 0.01988 0.02006 0.02009 0.02028 0.02034 Eigenvalues --- 0.02038 0.02058 0.02072 0.02099 0.02112 Eigenvalues --- 0.02138 0.02168 0.02177 0.02189 0.02203 Eigenvalues --- 0.02208 0.02222 0.02225 0.02254 0.02268 Eigenvalues --- 0.02309 0.02371 0.02396 0.02433 0.02526 Eigenvalues --- 0.02559 0.02678 0.02779 0.03038 0.03188 Eigenvalues --- 0.03305 0.03660 0.03695 0.03725 0.03855 Eigenvalues --- 0.04002 0.04117 0.04173 0.04229 0.04376 Eigenvalues --- 0.04410 0.04537 0.04593 0.04756 0.04821 Eigenvalues --- 0.05006 0.05068 0.05119 0.05153 0.05236 Eigenvalues --- 0.05308 0.05366 0.05379 0.05408 0.05426 Eigenvalues --- 0.05457 0.05522 0.05569 0.05633 0.05644 Eigenvalues --- 0.05657 0.05690 0.05750 0.05856 0.05949 Eigenvalues --- 0.06156 0.06231 0.06301 0.06427 0.06528 Eigenvalues --- 0.06857 0.06880 0.06961 0.07087 0.07099 Eigenvalues --- 0.07101 0.07104 0.07159 0.07189 0.07202 Eigenvalues --- 0.07205 0.07246 0.07312 0.07359 0.07441 Eigenvalues --- 0.07532 0.07638 0.07907 0.08533 0.09072 Eigenvalues --- 0.09231 0.09342 0.09500 0.09573 0.09686 Eigenvalues --- 0.09715 0.09749 0.09851 0.10486 0.10976 Eigenvalues --- 0.11285 0.11679 0.12008 0.12365 0.12775 Eigenvalues --- 0.12834 0.12937 0.13085 0.13129 0.13219 Eigenvalues --- 0.13393 0.14089 0.14142 0.14554 0.14961 Eigenvalues --- 0.15660 0.15766 0.15784 0.15888 0.15954 Eigenvalues --- 0.15962 0.15986 0.15991 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16006 0.16009 0.16013 0.16026 Eigenvalues --- 0.16056 0.16065 0.16112 0.16248 0.16386 Eigenvalues --- 0.16673 0.17179 0.17267 0.17319 0.17774 Eigenvalues --- 0.17962 0.18856 0.18906 0.19135 0.19323 Eigenvalues --- 0.19417 0.19575 0.19764 0.20009 0.20435 Eigenvalues --- 0.20859 0.21119 0.21273 0.21697 0.21806 Eigenvalues --- 0.21995 0.22048 0.22247 0.22528 0.22667 Eigenvalues --- 0.22755 0.22872 0.22913 0.23156 0.23301 Eigenvalues --- 0.23499 0.23653 0.23706 0.23762 0.23780 Eigenvalues --- 0.23817 0.23839 0.23938 0.24174 0.24324 Eigenvalues --- 0.24341 0.24501 0.24658 0.24700 0.24716 Eigenvalues --- 0.24882 0.24914 0.24939 0.24955 0.24968 Eigenvalues --- 0.24972 0.24981 0.24984 0.24987 0.24991 Eigenvalues --- 0.24992 0.24994 0.24995 0.24997 0.24998 Eigenvalues --- 0.24999 0.24999 0.25000 0.25001 0.25008 Eigenvalues --- 0.25084 0.25200 0.25222 0.25687 0.26249 Eigenvalues --- 0.26711 0.26804 0.27202 0.27615 0.27755 Eigenvalues --- 0.27902 0.28188 0.28284 0.28443 0.28494 Eigenvalues --- 0.28608 0.28711 0.28866 0.29669 0.30244 Eigenvalues --- 0.30432 0.30584 0.30680 0.31068 0.31391 Eigenvalues --- 0.31487 0.32099 0.32391 0.32425 0.32483 Eigenvalues --- 0.32543 0.32868 0.32905 0.33206 0.33535 Eigenvalues --- 0.33758 0.33873 0.33884 0.33898 0.33910 Eigenvalues --- 0.33935 0.33947 0.33959 0.33981 0.33991 Eigenvalues --- 0.34006 0.34061 0.34067 0.34097 0.34122 Eigenvalues --- 0.34141 0.34148 0.34182 0.34193 0.34195 Eigenvalues --- 0.34197 0.34207 0.34216 0.34232 0.34255 Eigenvalues --- 0.34264 0.34274 0.34282 0.34293 0.34323 Eigenvalues --- 0.34334 0.34375 0.34402 0.34410 0.34415 Eigenvalues --- 0.34424 0.34430 0.34435 0.34481 0.34488 Eigenvalues --- 0.34492 0.34502 0.34508 0.34513 0.34523 Eigenvalues --- 0.34533 0.34593 0.34612 0.34614 0.34665 Eigenvalues --- 0.34766 0.34829 0.34915 0.35469 0.35517 Eigenvalues --- 0.35655 0.35721 0.35839 0.36059 0.36119 Eigenvalues --- 0.36136 0.36274 0.36403 0.36567 0.36598 Eigenvalues --- 0.36829 0.37527 0.37733 0.38587 0.38757 Eigenvalues --- 0.38921 0.39556 0.39894 0.40603 0.41705 Eigenvalues --- 0.42026 0.42610 0.42884 0.43204 0.44492 Eigenvalues --- 0.44633 0.44792 0.44911 0.45179 0.45293 Eigenvalues --- 0.45310 0.45457 0.45630 0.45666 0.45968 Eigenvalues --- 0.46028 0.46093 0.46194 0.46691 0.47455 Eigenvalues --- 0.47637 0.48158 0.48545 0.48582 0.48821 Eigenvalues --- 0.48971 0.49007 0.49648 0.50440 0.50651 Eigenvalues --- 0.50864 0.51225 0.51473 0.51541 0.52488 Eigenvalues --- 0.53074 0.53174 0.53861 0.55833 0.58333 Eigenvalues --- 0.60577 0.61940 0.76652 0.79218 0.81087 Eigenvalues --- 0.83237 0.86651 0.90607 0.91109 0.92104 Eigenvalues --- 0.92982 0.93417 0.93559 0.94901 1.37151 Eigenvalues --- 3.58757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 RFO step: Lambda=-8.91719144D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -5.31D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1715278747D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 5.25D-03 Info= 0 Equed=N FErr= 2.43D-14 BErr= 3.82D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.90737 -0.74736 -1.16001 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.05954331 RMS(Int)= 0.00125375 Iteration 2 RMS(Cart)= 0.00245887 RMS(Int)= 0.00006800 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00006789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006789 ITry= 1 IFail=0 DXMaxC= 4.09D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94144 0.00025 -0.00061 0.00103 0.00042 1.94186 R2 2.76905 -0.00026 -0.00115 -0.00187 -0.00302 2.76603 R3 2.59535 -0.00034 -0.00132 -0.00136 -0.00268 2.59268 R4 2.06892 -0.00008 0.00038 -0.00074 -0.00036 2.06856 R5 2.94771 0.00005 -0.00383 0.00237 -0.00146 2.94624 R6 2.89994 0.00016 0.00057 0.00015 0.00073 2.90067 R7 2.07663 -0.00017 0.00041 -0.00042 -0.00001 2.07662 R8 2.06658 0.00009 -0.00003 0.00050 0.00047 2.06705 R9 2.82931 -0.00002 -0.00127 0.00050 -0.00077 2.82855 R10 2.62310 0.00016 -0.00106 0.00029 -0.00081 2.62229 R11 2.60557 0.00016 0.00046 0.00023 0.00069 2.60626 R12 2.50968 -0.00033 -0.00099 -0.00057 -0.00158 2.50810 R13 2.04000 0.00000 -0.00040 0.00003 -0.00037 2.03964 R14 2.58467 0.00044 0.00165 0.00091 0.00258 2.58725 R15 2.59659 -0.00035 -0.00105 -0.00039 -0.00141 2.59519 R16 3.74051 0.00020 0.00006 0.00111 0.00116 3.74167 R17 2.03800 -0.00005 0.00037 -0.00020 0.00016 2.03816 R18 2.31647 0.00010 -0.00122 0.00023 -0.00099 2.31548 R19 2.57722 0.00009 0.00277 -0.00049 0.00228 2.57950 R20 1.91560 -0.00008 -0.00019 -0.00003 -0.00022 1.91538 R21 2.76200 0.00055 0.00072 0.00060 0.00132 2.76333 R22 2.59936 0.00023 -0.00026 0.00089 0.00062 2.59999 R23 2.06881 -0.00010 0.00008 -0.00026 -0.00017 2.06864 R24 2.91389 -0.00016 0.00113 -0.00080 0.00033 2.91422 R25 2.91214 0.00129 -0.00359 0.00246 -0.00112 2.91101 R26 2.06952 0.00009 0.00013 0.00019 0.00032 2.06984 R27 2.06623 -0.00015 -0.00004 -0.00037 -0.00041 2.06582 R28 3.46492 0.00124 -0.00216 0.00335 0.00119 3.46611 R29 3.56917 -0.00025 -0.00034 -0.00164 -0.00198 3.56719 R30 2.33178 0.00038 -0.00055 0.00067 0.00012 2.33190 R31 2.54405 0.00024 -0.00060 -0.00072 -0.00132 2.54273 R32 1.90995 -0.00008 -0.00052 -0.00016 -0.00069 1.90927 R33 2.73992 0.00046 -0.00077 0.00118 0.00040 2.74033 R34 2.58181 0.00066 0.00023 0.00098 0.00121 2.58302 R35 2.06981 0.00001 -0.00011 -0.00003 -0.00014 2.06967 R36 2.90886 0.00042 0.00160 0.00162 0.00324 2.91209 R37 2.91299 0.00086 -0.00039 0.00304 0.00265 2.91564 R38 2.06743 0.00008 0.00003 0.00022 0.00025 2.06768 R39 2.06522 0.00001 -0.00036 -0.00001 -0.00037 2.06486 R40 3.48419 -0.00037 0.00130 -0.00054 0.00077 3.48496 R41 3.56200 -0.00010 0.00046 -0.00024 0.00023 3.56223 R42 2.33850 -0.00072 0.00161 -0.00081 0.00080 2.33930 R43 2.55366 0.00097 -0.00206 0.00161 -0.00045 2.55321 R44 1.93033 -0.00018 0.00020 -0.00017 0.00003 1.93035 R45 2.76654 0.00063 0.00128 0.00122 0.00250 2.76904 R46 2.06601 -0.00001 -0.00020 0.00005 -0.00015 2.06586 R47 2.91197 -0.00119 0.00160 -0.00287 -0.00127 2.91070 R48 2.91473 0.00049 -0.00129 0.00227 0.00098 2.91572 R49 2.06556 -0.00003 -0.00031 -0.00060 -0.00091 2.06464 R50 2.07328 0.00028 -0.00006 0.00079 0.00073 2.07401 R51 2.83068 -0.00038 -0.00034 -0.00050 -0.00085 2.82983 R52 2.61504 0.00021 -0.00077 0.00067 -0.00010 2.61494 R53 2.61913 -0.00057 0.00101 -0.00072 0.00028 2.61941 R54 2.49443 -0.00000 -0.00062 -0.00039 -0.00102 2.49341 R55 2.04083 -0.00006 -0.00035 0.00003 -0.00033 2.04050 R56 2.61652 0.00038 0.00057 0.00194 0.00251 2.61903 R57 2.58319 -0.00060 -0.00040 -0.00080 -0.00121 2.58198 R58 3.68861 -0.00030 0.00187 -0.00150 0.00035 3.68897 R59 2.03668 0.00024 -0.00036 0.00038 0.00002 2.03670 R60 2.33493 0.00006 -0.00017 0.00015 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-0.01987 -0.00295 -0.02282 2.36397 D442 1.23588 -0.00003 -0.01385 -0.00789 -0.02175 1.21413 D443 -2.93347 0.00001 -0.01327 -0.00735 -0.02062 -2.95409 D444 -0.80289 -0.00002 -0.01311 -0.00787 -0.02099 -0.82387 D445 -2.05528 -0.00016 0.09915 0.00832 0.10747 -1.94781 D446 0.05493 -0.00004 0.10242 0.00982 0.11223 0.16716 D447 2.17187 -0.00001 0.09780 0.01003 0.10784 2.27970 D448 1.08216 0.00029 0.08394 0.02760 0.11153 1.19370 D449 -3.09081 0.00041 0.08721 0.02909 0.11630 -2.97451 D450 -0.97388 0.00044 0.08259 0.02931 0.11190 -0.86197 Item Value Threshold Converged? Maximum Force 0.002858 0.002500 NO RMS Force 0.000362 0.001667 YES Maximum Displacement 0.408546 0.010000 NO RMS Displacement 0.060342 0.006667 NO Predicted change in Energy=-6.159792D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 02:45:05 2025, MaxMem= 4026531840 cpu: 7.1 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.470572 6.346534 18.102823 2 1 0 21.910777 5.418493 18.132726 3 6 0 21.242513 6.925132 19.427848 4 1 0 20.165437 6.991344 19.611550 5 6 0 21.885083 6.002838 20.508228 6 1 0 22.977879 6.081702 20.423642 7 1 0 21.599767 6.400231 21.486569 8 6 0 21.466933 4.575212 20.342546 9 7 0 21.991975 3.816028 19.306419 10 6 0 21.329270 2.668315 19.377947 11 1 0 21.505514 1.834101 18.716148 12 7 0 20.410868 2.612050 20.391772 13 6 0 20.506238 3.838210 21.002859 14 1 0 19.888466 4.103252 21.846292 15 6 0 21.789295 8.350174 19.590351 16 8 0 21.445172 9.068210 20.521675 17 7 0 13.037054 2.906893 26.408329 18 1 0 13.535710 2.784837 27.282271 19 6 0 13.862482 2.787745 25.207177 20 1 0 14.117269 3.779617 24.820413 21 6 0 15.142670 1.995930 25.542352 22 1 0 14.868502 1.026466 25.972101 23 1 0 15.708392 1.797152 24.628295 24 16 0 16.267995 2.816216 26.736093 25 6 0 13.159359 2.061862 24.044564 26 8 0 13.479106 2.357473 22.889963 27 7 0 12.285194 3.650937 20.108691 28 1 0 13.057478 4.278351 20.283946 29 6 0 12.343282 2.830045 18.914703 30 1 0 11.480049 3.049189 18.277275 31 6 0 13.655767 3.073313 18.144687 32 1 0 14.502960 2.741795 18.752607 33 1 0 13.632565 2.475270 17.230495 34 16 0 13.921226 4.853621 17.743489 35 6 0 12.250373 1.317373 19.204015 36 8 0 11.735128 0.564764 18.367054 37 7 0 12.823670 0.888153 20.349693 38 1 0 13.086388 1.553621 21.078798 39 6 0 12.828419 -0.533830 20.703357 40 1 0 12.953730 -1.091828 19.771675 41 6 0 13.975290 -0.895305 21.665891 42 1 0 13.847113 -0.344977 22.600986 43 1 0 13.861669 -1.960412 21.905031 44 6 0 15.343588 -0.650180 21.109010 45 7 0 15.913039 -1.495373 20.172965 46 6 0 17.106419 -0.974573 19.959490 47 1 0 17.839974 -1.401812 19.292179 48 7 0 17.381734 0.158211 20.709025 49 6 0 16.238452 0.358603 21.429854 50 1 0 16.118975 1.190757 22.104275 51 6 0 11.441363 -0.851164 21.300027 52 8 0 11.195603 -0.829370 22.510726 53 26 0 18.998259 1.251648 20.664295 54 6 0 20.717199 -1.075851 18.848413 55 6 0 20.307511 0.078148 23.531746 56 6 0 17.235008 3.642166 22.439110 57 6 0 17.700209 2.529008 17.756016 58 7 0 20.245666 -0.174115 21.091502 59 6 0 20.877751 -1.053096 20.224500 60 6 0 21.733032 -1.980604 20.953749 61 6 0 21.615479 -1.646043 22.278693 62 6 0 20.691612 -0.529590 22.350824 63 6 0 22.289114 -2.291498 23.450484 64 6 0 22.589295 -3.042075 20.331638 65 6 0 24.017188 -2.555691 19.937720 66 6 0 25.140462 -2.959242 20.924127 67 8 0 26.302554 -2.611696 20.582432 68 8 0 24.865371 -3.569962 21.992062 69 7 0 18.793898 1.762633 22.619502 70 6 0 19.416128 1.143267 23.663454 71 6 0 19.030615 1.732358 24.926844 72 6 0 18.150467 2.747553 24.624127 73 6 0 18.015344 2.752204 23.172354 74 6 0 19.533862 1.278767 26.267004 75 6 0 17.449923 3.694567 25.555047 76 6 0 18.389482 4.547195 26.420551 77 7 0 17.712278 2.813648 20.185159 78 6 0 17.099804 3.672493 21.051164 79 6 0 16.279635 4.627482 20.336129 80 6 0 16.417950 4.325448 18.998613 81 6 0 17.314827 3.176977 18.936892 82 6 0 15.449680 5.686493 21.004268 83 6 0 15.801111 4.982387 17.797039 84 6 0 16.150962 6.471002 17.634792 85 7 0 19.157265 0.787350 18.683598 86 6 0 18.538162 1.434458 17.638111 87 6 0 18.916223 0.824147 16.371499 88 6 0 19.780478 -0.195891 16.666448 89 6 0 19.910000 -0.193297 18.123520 90 6 0 18.420413 1.270767 15.028105 91 6 0 20.476414 -1.149940 15.739791 92 6 0 19.898061 -2.594389 15.720273 93 6 0 20.901814 -3.696088 16.197862 94 8 0 21.844472 -3.339087 16.956434 95 8 0 20.638026 -4.849275 15.784585 96 1 0 17.332230 1.151784 14.935622 97 1 0 18.645471 2.329274 14.837807 98 1 0 18.881285 0.685921 14.226796 99 1 0 14.842408 5.254319 21.811769 100 1 0 16.072942 6.469860 21.457295 101 1 0 14.771146 6.170368 20.297871 102 1 0 19.650998 0.189849 26.299531 103 1 0 20.516013 1.712962 26.502687 104 1 0 18.841098 1.555655 27.066027 105 1 0 22.606057 -1.547067 24.192206 106 1 0 21.613332 -2.992186 23.964188 107 1 0 23.176900 -2.846067 23.120759 108 1 0 19.014024 -2.664853 16.368246 109 1 0 19.552923 -2.863049 14.715462 110 1 0 15.816675 7.061894 18.491958 111 1 0 17.235809 6.593474 17.542670 112 1 0 15.682828 6.882219 16.732542 113 1 0 19.007031 3.929073 27.078228 114 1 0 19.060907 5.115689 25.767985 115 1 0 17.823079 5.253416 27.038351 116 1 0 24.274405 -2.956674 18.951305 117 1 0 24.046900 -1.463991 19.832980 118 1 0 20.448810 -0.730629 14.726536 119 1 0 21.530346 -1.238222 16.026359 120 1 0 22.713134 -3.865932 21.040560 121 1 0 22.105940 -3.438507 19.431747 122 1 0 17.303488 2.920073 16.825562 123 1 0 16.674694 4.389780 22.989200 124 1 0 20.745325 -0.317826 24.440976 125 1 0 21.245145 -1.843248 18.277251 126 1 0 16.143879 4.468887 16.896486 127 1 0 16.819798 4.375743 24.978508 128 6 0 20.557286 6.558349 17.101132 129 8 0 19.714523 7.451613 17.141681 130 6 0 20.699632 5.614818 15.911875 131 1 0 21.611003 5.844599 15.346005 132 1 0 20.767041 4.571369 16.239195 133 1 0 19.837025 5.742424 15.255247 134 7 0 22.740357 8.712745 18.680796 135 1 0 22.867943 8.148350 17.853636 136 1 0 23.078427 9.663335 18.699643 137 6 0 11.950540 3.750571 26.434143 138 8 0 11.480093 4.252728 25.423159 139 6 0 11.327994 3.970225 27.807353 140 1 0 10.366957 3.445559 27.849094 141 1 0 11.952285 3.619743 28.635445 142 1 0 11.125034 5.037164 27.933122 143 7 0 12.315165 1.069686 24.381373 144 1 0 11.929700 0.431128 23.676452 145 1 0 12.101682 0.911344 25.354815 146 6 0 11.132969 3.778746 20.832838 147 8 0 10.133504 3.109264 20.583912 148 6 0 11.175017 4.798821 21.958335 149 1 0 11.130378 4.295043 22.927621 150 1 0 12.073817 5.423231 21.941939 151 1 0 10.292845 5.441828 21.873979 152 7 0 10.499569 -1.143842 20.364415 153 1 0 10.696510 -0.828271 19.413464 154 1 0 9.537500 -1.110430 20.679452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0242813 0.0160407 0.0152171 Leave Link 202 at Tue Apr 1 02:45:05 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18641.5030618969 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 02:45:05 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74453 LenP2D= 214838. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.27D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1265 1251 1252 1261 1265 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 02:45:08 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 02:45:08 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.004690 -0.023248 -0.002105 Rot= 1.000000 -0.000354 0.000003 -0.000777 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92781402132 Leave Link 401 at Tue Apr 1 02:45:19 2025, MaxMem= 4026531840 cpu: 187.1 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.76528644827 DIIS: error= 3.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.76528644827 IErMin= 1 ErrMin= 3.74D-03 ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-02 BMatP= 1.84D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.935 Goal= None Shift= 0.000 GapD= 0.935 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.82D-04 MaxDP=2.54D-02 OVMax= 6.10D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.82D-04 CP: 1.00D+00 E= -4819.79689225361 Delta-E= -0.031605805339 Rises=F Damp=F DIIS: error= 1.83D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79689225361 IErMin= 2 ErrMin= 1.83D-03 ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 1.84D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: 0.409D-01 0.959D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.401D-01 0.960D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.40D-04 MaxDP=9.91D-02 DE=-3.16D-02 OVMax= 3.22D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.34D-04 CP: 9.99D-01 6.68D-01 E= -4819.66928046024 Delta-E= 0.127611793378 Rises=F Damp=F DIIS: error= 1.53D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79689225361 IErMin= 2 ErrMin= 1.83D-03 ErrMax= 1.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-01 BMatP= 2.03D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.926D+00 0.737D-01 Coeff: 0.000D+00 0.926D+00 0.737D-01 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=9.40D-02 DE= 1.28D-01 OVMax= 2.60D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.90D-04 CP: 9.99D-01 7.59D-01 4.50D-01 E= -4819.77177824770 Delta-E= -0.102497787462 Rises=F Damp=F DIIS: error= 5.69D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79689225361 IErMin= 2 ErrMin= 1.83D-03 ErrMax= 5.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 2.03D-03 IDIUse=3 WtCom= 1.17D-01 WtEn= 8.83D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.486D-01 0.844D+00 0.653D-01 0.139D+00 Coeff-En: 0.000D+00 0.833D+00 0.415D-01 0.125D+00 Coeff: -0.569D-02 0.835D+00 0.443D-01 0.127D+00 Gap= 0.020 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=4.28D-02 DE=-1.02D-01 OVMax= 1.79D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 6.04D-05 CP: 1.00D+00 8.28D-01 5.60D-01 1.88D-03 E= -4819.77029584802 Delta-E= 0.001482399683 Rises=F Damp=F DIIS: error= 6.81D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79689225361 IErMin= 2 ErrMin= 1.83D-03 ErrMax= 6.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-02 BMatP= 2.03D-03 IDIUse=3 WtCom= 1.08D-01 WtEn= 8.92D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.504D-01 0.720D+00-0.574D-01 0.123D+00 0.265D+00 Coeff-En: 0.000D+00 0.773D+00 0.000D+00 0.845D-01 0.143D+00 Coeff: -0.545D-02 0.767D+00-0.620D-02 0.886D-01 0.156D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=3.88D-02 DE= 1.48D-03 OVMax= 1.63D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 9.30D-01 2.04D-01 4.39D-01 1.71D-01 E= -4819.79589724543 Delta-E= -0.025601397414 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.79689225361 IErMin= 6 ErrMin= 1.81D-03 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-03 BMatP= 2.03D-03 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.380D-01 0.495D+00-0.461D-01-0.782D-01 0.183D+00 0.484D+00 Coeff-En: 0.000D+00 0.591D+00 0.459D-03 0.000D+00 0.812D-01 0.327D+00 Coeff: -0.724D-02 0.573D+00-0.839D-02-0.149D-01 0.100D+00 0.357D+00 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.84D-02 DE=-2.56D-02 OVMax= 1.21D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 1.01D+00 1.88D-01 -9.34D-02 6.24D-01 CP: 2.85D-02 E= -4819.79718086369 Delta-E= -0.001283618258 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.79718086369 IErMin= 6 ErrMin= 1.81D-03 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-03 BMatP= 2.03D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 EnCoef did 4 forward-backward iterations Coeff-Com: -0.209D-01 0.236D+00 0.183D-01-0.535D-01-0.117D+00 0.483D+00 Coeff-Com: 0.455D+00 Coeff-En: 0.000D+00 0.374D+00 0.000D+00 0.000D+00 0.000D+00 0.321D+00 Coeff-En: 0.306D+00 Coeff: -0.205D-01 0.238D+00 0.179D-01-0.526D-01-0.115D+00 0.480D+00 Coeff: 0.452D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.75D-05 MaxDP=9.96D-03 DE=-1.28D-03 OVMax= 6.81D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 7.96D-06 CP: 1.00D+00 1.02D+00 1.11D-01 1.29D-01 2.38D-01 CP: 5.76D-01 4.63D-01 E= -4819.79947242451 Delta-E= -0.002291560824 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79947242451 IErMin= 8 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 2.03D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.850D-02 0.821D-01 0.241D-01-0.375D-01-0.127D+00 0.308D+00 Coeff-Com: 0.360D+00 0.399D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.496D-02 0.995D+00 Coeff: -0.848D-02 0.820D-01 0.241D-01-0.374D-01-0.127D+00 0.307D+00 Coeff: 0.359D+00 0.401D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=1.51D-03 DE=-2.29D-03 OVMax= 6.79D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.09D-06 CP: 1.00D+00 1.02D+00 1.23D-01 1.47D-01 2.55D-01 CP: 6.29D-01 5.32D-01 5.14D-01 E= -4819.79947026724 Delta-E= 0.000002157267 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4819.79947242451 IErMin= 9 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 2.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.212D-02 0.132D-01 0.196D-01-0.183D-01-0.911D-01 0.115D+00 Coeff-Com: 0.203D+00 0.321D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.520D+00 0.480D+00 Coeff: -0.211D-02 0.132D-01 0.196D-01-0.183D-01-0.909D-01 0.115D+00 Coeff: 0.202D+00 0.321D+00 0.440D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=9.32D-04 DE= 2.16D-06 OVMax= 4.15D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.02D+00 1.15D-01 1.42D-01 2.35D-01 CP: 6.38D-01 5.72D-01 7.32D-01 6.26D-01 E= -4819.79948994831 Delta-E= -0.000019681069 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79948994831 IErMin=10 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-06 BMatP= 1.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.346D-03-0.844D-02 0.102D-01-0.671D-02-0.402D-01-0.258D-02 Coeff-Com: 0.772D-01 0.133D+00 0.344D+00 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.661D-01 0.000D+00 0.934D+00 Coeff: 0.346D-03-0.843D-02 0.101D-01-0.670D-02-0.402D-01-0.257D-02 Coeff: 0.771D-01 0.133D+00 0.344D+00 0.493D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=4.14D-04 DE=-1.97D-05 OVMax= 1.78D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 1.02D+00 1.14D-01 1.34D-01 2.37D-01 CP: 6.31D-01 6.01D-01 7.73D-01 8.15D-01 8.50D-01 E= -4819.79949799699 Delta-E= -0.000008048675 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79949799699 IErMin=11 ErrMin= 5.72D-05 ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 7.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-03-0.778D-02 0.283D-02-0.641D-03-0.767D-02-0.343D-01 Coeff-Com: 0.175D-01 0.116D-01 0.140D+00 0.327D+00 0.551D+00 Coeff: 0.610D-03-0.778D-02 0.283D-02-0.641D-03-0.767D-02-0.343D-01 Coeff: 0.175D-01 0.116D-01 0.140D+00 0.327D+00 0.551D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=2.34D-04 DE=-8.05D-06 OVMax= 1.08D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 6.16D-07 CP: 1.00D+00 1.03D+00 1.13D-01 1.28D-01 2.41D-01 CP: 6.24D-01 6.29D-01 8.02D-01 8.92D-01 1.14D+00 CP: 1.02D+00 E= -4819.79950015113 Delta-E= -0.000002154145 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79950015113 IErMin=12 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.392D-02 0.269D-04 0.845D-03 0.279D-02-0.252D-01 Coeff-Com: 0.339D-03-0.209D-01 0.315D-01 0.115D+00 0.426D+00 0.472D+00 Coeff: 0.370D-03-0.392D-02 0.269D-04 0.845D-03 0.279D-02-0.252D-01 Coeff: 0.339D-03-0.209D-01 0.315D-01 0.115D+00 0.426D+00 0.472D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.55D-07 MaxDP=1.83D-04 DE=-2.15D-06 OVMax= 4.65D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.53D-07 CP: 1.00D+00 1.03D+00 1.14D-01 1.27D-01 2.44D-01 CP: 6.21D-01 6.38D-01 8.27D-01 9.48D-01 1.26D+00 CP: 1.35D+00 8.76D-01 E= -4819.79950062287 Delta-E= -0.000000471740 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79950062287 IErMin=13 ErrMin= 7.22D-06 ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-08 BMatP= 3.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-04 0.573D-03-0.145D-02 0.732D-03 0.665D-02-0.369D-02 Coeff-Com: -0.792D-02-0.233D-01-0.373D-01-0.785D-01 0.978D-01 0.377D+00 Coeff-Com: 0.669D+00 Coeff: 0.176D-04 0.573D-03-0.145D-02 0.732D-03 0.665D-02-0.369D-02 Coeff: -0.792D-02-0.233D-01-0.373D-01-0.785D-01 0.978D-01 0.377D+00 Coeff: 0.669D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.96D-07 MaxDP=1.58D-04 DE=-4.72D-07 OVMax= 4.42D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 1.03D+00 1.13D-01 1.26D-01 2.44D-01 CP: 6.23D-01 6.49D-01 8.52D-01 1.02D+00 1.44D+00 CP: 1.65D+00 1.35D+00 1.14D+00 E= -4819.79950069974 Delta-E= -0.000000076863 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79950069974 IErMin=13 ErrMin= 7.22D-06 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 5.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-04 0.131D-02-0.111D-02 0.445D-05 0.470D-02 0.936D-02 Coeff-Com: -0.645D-02-0.561D-02-0.383D-01-0.119D+00-0.100D+00 0.943D-01 Coeff-Com: 0.604D+00 0.557D+00 Coeff: -0.957D-04 0.131D-02-0.111D-02 0.445D-05 0.470D-02 0.936D-02 Coeff: -0.645D-02-0.561D-02-0.383D-01-0.119D+00-0.100D+00 0.943D-01 Coeff: 0.604D+00 0.557D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.72D-07 MaxDP=1.45D-04 DE=-7.69D-08 OVMax= 3.94D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.03D+00 1.13D-01 1.26D-01 2.45D-01 CP: 6.24D-01 6.56D-01 8.69D-01 1.07D+00 1.57D+00 CP: 1.88D+00 1.63D+00 1.71D+00 1.10D+00 E= -4819.79950086563 Delta-E= -0.000000165892 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.79950086563 IErMin=13 ErrMin= 7.22D-06 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-08 BMatP= 5.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-04 0.592D-03-0.695D-03-0.103D-02 0.329D-02 0.122D-01 Coeff-Com: -0.623D-02 0.864D-02-0.144D-01-0.726D-01-0.171D+00-0.175D+00 Coeff-Com: 0.188D+00 0.437D+00 0.790D+00 Coeff: -0.735D-04 0.592D-03-0.695D-03-0.103D-02 0.329D-02 0.122D-01 Coeff: -0.623D-02 0.864D-02-0.144D-01-0.726D-01-0.171D+00-0.175D+00 Coeff: 0.188D+00 0.437D+00 0.790D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=1.66D-04 DE=-1.66D-07 OVMax= 4.92D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.03D+00 1.13D-01 1.27D-01 2.45D-01 CP: 6.28D-01 6.62D-01 8.92D-01 1.13D+00 1.71D+00 CP: 2.20D+00 2.00D+00 2.33D+00 1.97D+00 1.12D+00 E= -4819.79950090276 Delta-E= -0.000000037133 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79950090276 IErMin=13 ErrMin= 7.22D-06 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-08 BMatP= 5.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-05-0.542D-03-0.279D-03-0.910D-03 0.189D-02 0.688D-02 Coeff-Com: -0.302D-02 0.128D-01 0.632D-02-0.113D-01-0.110D+00-0.191D+00 Coeff-Com: -0.601D-01 0.918D-01 0.765D+00 0.492D+00 Coeff: 0.572D-05-0.542D-03-0.279D-03-0.910D-03 0.189D-02 0.688D-02 Coeff: -0.302D-02 0.128D-01 0.632D-02-0.113D-01-0.110D+00-0.191D+00 Coeff: -0.601D-01 0.918D-01 0.765D+00 0.492D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=9.08D-05 DE=-3.71D-08 OVMax= 2.57D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 6.72D-08 CP: 1.00D+00 1.03D+00 1.13D-01 1.27D-01 2.45D-01 CP: 6.29D-01 6.65D-01 9.00D-01 1.15D+00 1.78D+00 CP: 2.32D+00 2.17D+00 2.68D+00 2.40D+00 1.67D+00 CP: 1.06D+00 E= -4819.79950094898 Delta-E= -0.000000046213 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79950094898 IErMin=13 ErrMin= 7.22D-06 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-08 BMatP= 5.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-04-0.104D-02-0.114D-03-0.411D-03 0.121D-02 0.116D-02 Coeff-Com: -0.376D-03 0.105D-01 0.143D-01 0.232D-01-0.327D-01-0.102D+00 Coeff-Com: -0.115D+00-0.135D+00 0.425D+00 0.322D+00 0.590D+00 Coeff: 0.530D-04-0.104D-02-0.114D-03-0.411D-03 0.121D-02 0.116D-02 Coeff: -0.376D-03 0.105D-01 0.143D-01 0.232D-01-0.327D-01-0.102D+00 Coeff: -0.115D+00-0.135D+00 0.425D+00 0.322D+00 0.590D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=6.16D-05 DE=-4.62D-08 OVMax= 1.42D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 4.55D-08 CP: 1.00D+00 1.03D+00 1.13D-01 1.27D-01 2.45D-01 CP: 6.29D-01 6.65D-01 9.01D-01 1.16D+00 1.81D+00 CP: 2.38D+00 2.27D+00 2.91D+00 2.73D+00 1.99D+00 CP: 1.43D+00 1.22D+00 E= -4819.79950098648 Delta-E= -0.000000037500 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79950098648 IErMin=18 ErrMin= 6.38D-06 ErrMax= 6.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 4.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-04-0.976D-03 0.855D-05 0.128D-03 0.381D-03-0.298D-02 Coeff-Com: 0.186D-02 0.530D-02 0.142D-01 0.364D-01 0.333D-01 0.102D-01 Coeff-Com: -0.732D-01-0.235D+00 0.119D-01-0.385D-01 0.493D+00 0.743D+00 Coeff: 0.646D-04-0.976D-03 0.855D-05 0.128D-03 0.381D-03-0.298D-02 Coeff: 0.186D-02 0.530D-02 0.142D-01 0.364D-01 0.333D-01 0.102D-01 Coeff: -0.732D-01-0.235D+00 0.119D-01-0.385D-01 0.493D+00 0.743D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=5.83D-05 DE=-3.75D-08 OVMax= 1.27D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 6.38D-08 CP: 1.00D+00 1.03D+00 1.13D-01 1.27D-01 2.46D-01 CP: 6.29D-01 6.65D-01 9.01D-01 1.17D+00 1.82D+00 CP: 2.42D+00 2.35D+00 3.00D+00 3.00D+00 2.37D+00 CP: 1.76D+00 1.83D+00 1.08D+00 E= -4819.79950101265 Delta-E= -0.000000026179 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79950101265 IErMin=19 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-04-0.314D-03 0.724D-05 0.261D-03-0.304D-04-0.286D-02 Coeff-Com: 0.142D-02-0.289D-03 0.476D-02 0.190D-01 0.405D-01 0.573D-01 Coeff-Com: 0.824D-02-0.146D+00-0.175D+00-0.228D+00 0.859D-01 0.689D+00 Coeff-Com: 0.647D+00 Coeff: 0.295D-04-0.314D-03 0.724D-05 0.261D-03-0.304D-04-0.286D-02 Coeff: 0.142D-02-0.289D-03 0.476D-02 0.190D-01 0.405D-01 0.573D-01 Coeff: 0.824D-02-0.146D+00-0.175D+00-0.228D+00 0.859D-01 0.689D+00 Coeff: 0.647D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=3.62D-05 DE=-2.62D-08 OVMax= 9.11D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 6.12D-08 CP: 1.00D+00 1.03D+00 1.14D-01 1.27D-01 2.47D-01 CP: 6.29D-01 6.65D-01 9.01D-01 1.17D+00 1.83D+00 CP: 2.45D+00 2.40D+00 3.00D+00 3.00D+00 2.67D+00 CP: 2.07D+00 2.28D+00 1.78D+00 1.89D+00 E= -4819.79950101668 Delta-E= -0.000000004027 Rises=F Damp=F DIIS: error= 9.48D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79950101668 IErMin=20 ErrMin= 9.48D-07 ErrMax= 9.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-05 0.562D-04 0.453D-04 0.152D-03-0.301D-03-0.125D-02 Coeff-Com: 0.767D-03-0.172D-02-0.835D-03 0.359D-02 0.211D-01 0.424D-01 Coeff-Com: 0.315D-01-0.429D-01-0.137D+00-0.168D+00-0.578D-01 0.319D+00 Coeff-Com: 0.484D+00 0.507D+00 Coeff: 0.222D-05 0.562D-04 0.453D-04 0.152D-03-0.301D-03-0.125D-02 Coeff: 0.767D-03-0.172D-02-0.835D-03 0.359D-02 0.211D-01 0.424D-01 Coeff: 0.315D-01-0.429D-01-0.137D+00-0.168D+00-0.578D-01 0.319D+00 Coeff: 0.484D+00 0.507D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=8.89D-06 DE=-4.03D-09 OVMax= 2.32D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79950101660 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79950101668 IErMin=19 ErrMin= 9.48D-07 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 6.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-05 0.171D-03 0.686D-04-0.879D-04-0.349D-03-0.428D-04 Coeff-Com: -0.194D-02-0.333D-02-0.399D-02 0.537D-02 0.204D-01 0.258D-01 Coeff-Com: 0.342D-02-0.632D-01-0.695D-01-0.297D-01 0.946D-01 0.176D+00 Coeff-Com: 0.349D+00 0.497D+00 Coeff: -0.739D-05 0.171D-03 0.686D-04-0.879D-04-0.349D-03-0.428D-04 Coeff: -0.194D-02-0.333D-02-0.399D-02 0.537D-02 0.204D-01 0.258D-01 Coeff: 0.342D-02-0.632D-01-0.695D-01-0.297D-01 0.946D-01 0.176D+00 Coeff: 0.349D+00 0.497D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=6.64D-06 DE= 8.00D-11 OVMax= 3.50D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 1.00D+00 E= -4819.79950101802 Delta-E= -0.000000001415 Rises=F Damp=F DIIS: error= 5.12D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79950101802 IErMin=20 ErrMin= 5.12D-07 ErrMax= 5.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 6.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-04 0.158D-04-0.841D-05-0.120D-03-0.215D-03-0.977D-03 Coeff-Com: -0.195D-02-0.286D-02 0.820D-03 0.423D-02 0.293D-02 0.119D-01 Coeff-Com: -0.167D-01 0.107D-01 0.255D-01-0.478D-01-0.127D+00-0.521D-01 Coeff-Com: 0.147D+00 0.105D+01 Coeff: 0.677D-04 0.158D-04-0.841D-05-0.120D-03-0.215D-03-0.977D-03 Coeff: -0.195D-02-0.286D-02 0.820D-03 0.423D-02 0.293D-02 0.119D-01 Coeff: -0.167D-01 0.107D-01 0.255D-01-0.478D-01-0.127D+00-0.521D-01 Coeff: 0.147D+00 0.105D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=7.39D-06 DE=-1.42D-09 OVMax= 2.38D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 2.48D-08 CP: 1.00D+00 1.75D+00 E= -4819.79950101617 Delta-E= 0.000000001848 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79950101802 IErMin=20 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-04-0.167D-05-0.188D-04-0.658D-04-0.238D-03-0.440D-03 Coeff-Com: -0.626D-03 0.157D-02 0.203D-02-0.273D-02 0.295D-02-0.119D-01 Coeff-Com: 0.102D-01 0.178D-01-0.373D-01-0.120D+00-0.152D+00-0.150D+00 Coeff-Com: 0.771D+00 0.670D+00 Coeff: 0.272D-04-0.167D-05-0.188D-04-0.658D-04-0.238D-03-0.440D-03 Coeff: -0.626D-03 0.157D-02 0.203D-02-0.273D-02 0.295D-02-0.119D-01 Coeff: 0.102D-01 0.178D-01-0.373D-01-0.120D+00-0.152D+00-0.150D+00 Coeff: 0.771D+00 0.670D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=5.57D-06 DE= 1.85D-09 OVMax= 1.61D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 8.31D-09 CP: 1.00D+00 1.93D+00 1.87D+00 E= -4819.79950101786 Delta-E= -0.000000001695 Rises=F Damp=F DIIS: error= 8.21D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.79950101802 IErMin=20 ErrMin= 8.21D-08 ErrMax= 8.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-12 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-05-0.132D-04 0.854D-05 0.573D-05 0.140D-03 0.284D-03 Coeff-Com: 0.156D-02 0.138D-02-0.185D-02-0.163D-02-0.793D-02 0.152D-02 Coeff-Com: 0.501D-02-0.670D-02-0.498D-01-0.845D-01-0.126D+00 0.304D+00 Coeff-Com: 0.448D+00 0.516D+00 Coeff: 0.437D-05-0.132D-04 0.854D-05 0.573D-05 0.140D-03 0.284D-03 Coeff: 0.156D-02 0.138D-02-0.185D-02-0.163D-02-0.793D-02 0.152D-02 Coeff: 0.501D-02-0.670D-02-0.498D-01-0.845D-01-0.126D+00 0.304D+00 Coeff: 0.448D+00 0.516D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=1.31D-06 DE=-1.70D-09 OVMax= 3.21D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 2.02D-09 CP: 1.00D+00 1.90D+00 2.04D+00 1.15D+00 E= -4819.79950101796 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 2.99D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -4819.79950101802 IErMin=20 ErrMin= 2.99D-08 ErrMax= 2.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-13 BMatP= 6.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-05 0.155D-04 0.367D-04 0.184D-03 0.229D-03 0.673D-03 Coeff-Com: 0.324D-03-0.286D-03-0.118D-02-0.264D-02-0.736D-03-0.203D-02 Coeff-Com: 0.581D-02-0.853D-02-0.171D-01-0.371D-01 0.276D-01 0.128D+00 Coeff-Com: 0.282D+00 0.625D+00 Coeff: -0.347D-05 0.155D-04 0.367D-04 0.184D-03 0.229D-03 0.673D-03 Coeff: 0.324D-03-0.286D-03-0.118D-02-0.264D-02-0.736D-03-0.203D-02 Coeff: 0.581D-02-0.853D-02-0.171D-01-0.371D-01 0.276D-01 0.128D+00 Coeff: 0.282D+00 0.625D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.86D-09 MaxDP=3.29D-07 DE=-9.82D-11 OVMax= 1.35D-06 SCF Done: E(RB3LYP) = -4819.79950102 A.U. after 25 cycles NFock= 25 Conv=0.19D-08 -V/T= 2.0168 KE= 4.740354569081D+03 PE=-4.865124655992D+04 EE= 2.044958942792D+04 Leave Link 502 at Tue Apr 1 02:55:19 2025, MaxMem= 4026531840 cpu: 10779.8 elap: 600.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 02:55:19 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74453 LenP2D= 214838. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 02:55:20 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 02:55:20 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 02:56:38 2025, MaxMem= 4026531840 cpu: 1409.2 elap: 78.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.59640479D+01 1.98509100D+00-7.28902765D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000400170 0.000943210 -0.000670388 2 1 -0.000472913 -0.000218402 0.000034873 3 6 0.000406582 -0.000310790 0.001056761 4 1 -0.000020596 0.000381691 -0.000107019 5 6 -0.000147219 0.000131377 -0.000066826 6 1 -0.000169695 0.000133255 0.000176508 7 1 -0.000058174 -0.000083224 0.000084943 8 6 -0.000012676 0.000199538 0.000361621 9 7 0.000219934 0.000089244 -0.000001655 10 6 -0.000406777 -0.000270257 -0.000278563 11 1 0.000076865 -0.000117825 0.000038651 12 7 0.000375754 0.000101055 -0.000028088 13 6 0.000085663 0.000038319 -0.000016846 14 1 0.000281461 -0.000067871 0.000002209 15 6 -0.000252964 -0.000159638 -0.000474860 16 8 -0.000007172 -0.000063883 0.000289111 17 7 0.000632067 0.000075761 0.000367915 18 1 -0.000148181 -0.000015240 0.000070124 19 6 -0.000022567 0.000255529 -0.000202994 20 1 0.000245080 -0.000065558 0.000094403 21 6 -0.000618197 -0.000092983 0.000559800 22 1 0.000086722 -0.000111579 -0.000134732 23 1 -0.000176170 0.000236674 -0.000107000 24 16 -0.000056656 0.000268162 0.000096751 25 6 0.000225455 0.000178675 -0.000333270 26 8 -0.000093407 -0.000337462 -0.000494862 27 7 0.000754299 -0.000768300 0.000587249 28 1 0.000056200 0.000190107 -0.000104334 29 6 0.000084799 0.000139904 -0.000390860 30 1 -0.000020547 -0.000043421 0.000110822 31 6 -0.000022295 0.000238040 0.000154234 32 1 0.000087672 -0.000033551 -0.000018612 33 1 -0.000041591 -0.000066147 0.000005559 34 16 0.000053004 -0.000044771 0.000159489 35 6 -0.000795168 -0.000135053 -0.000967010 36 8 0.000311565 0.000294998 0.000217367 37 7 0.000360161 -0.000245865 0.000843830 38 1 -0.000105414 0.000011121 -0.000065744 39 6 -0.000025675 0.000835337 0.000183033 40 1 0.000061465 -0.000021257 0.000006346 41 6 -0.000192300 0.000476347 -0.000267728 42 1 0.000101516 0.000036157 0.000125791 43 1 0.000006361 -0.000071932 -0.000032442 44 6 -0.000094705 -0.000022777 -0.000016267 45 7 -0.000264592 -0.000049058 0.000547410 46 6 0.000586885 0.000691667 -0.000579585 47 1 -0.000061828 -0.000084535 0.000018458 48 7 -0.000353227 -0.001009184 0.000328961 49 6 -0.000053972 -0.000111496 -0.000044451 50 1 0.000099685 0.000156678 0.000148115 51 6 0.000359231 -0.001362252 -0.000377459 52 8 -0.000116340 -0.000097304 -0.000004238 53 26 -0.000243516 0.000870706 -0.000777656 54 6 -0.000017643 -0.000688608 -0.000549815 55 6 -0.000028855 -0.000209570 -0.000041094 56 6 -0.000120046 -0.000332173 0.000014337 57 6 0.000170598 -0.000191866 -0.000113604 58 7 -0.000048727 -0.000178631 0.000075827 59 6 0.000130168 0.000291694 0.000233820 60 6 0.000167853 0.000184241 0.000258765 61 6 0.000243689 0.000063409 -0.000186555 62 6 -0.000054141 -0.000254084 0.000074343 63 6 0.000168434 -0.000446111 -0.000090670 64 6 0.000304010 -0.000552392 -0.000102227 65 6 -0.000178856 -0.000514564 0.000084496 66 6 0.000290871 0.003692720 0.002654079 67 8 -0.000157154 -0.001210866 -0.000840591 68 8 -0.000723242 -0.001186412 -0.000844084 69 7 0.000077295 -0.000387772 0.000227344 70 6 -0.000355074 0.000077830 -0.000254179 71 6 0.000254456 0.000216986 -0.000031218 72 6 0.000103313 -0.000108228 0.000238125 73 6 -0.000069755 0.000323702 0.000073223 74 6 -0.000029599 0.000075368 -0.000005280 75 6 0.000037652 0.000005640 -0.000424670 76 6 0.000051896 -0.000127681 -0.000096455 77 7 0.000294797 -0.000717494 0.000048989 78 6 0.000068733 0.000042456 -0.000171246 79 6 -0.000210248 -0.000093899 -0.000003547 80 6 -0.000332066 0.000448948 0.000204627 81 6 -0.000235712 -0.000196431 -0.000005331 82 6 0.000042570 -0.000061791 0.000076189 83 6 0.000304989 0.000194663 -0.000014508 84 6 -0.000084102 -0.000224999 0.000118535 85 7 0.000526506 0.000127022 0.000145112 86 6 -0.000111927 0.000052392 -0.000211119 87 6 -0.000018444 -0.000038498 0.000018171 88 6 -0.000412553 -0.000001933 -0.000230559 89 6 -0.000025850 0.000007861 -0.000296856 90 6 0.000005608 -0.000011574 0.000070641 91 6 0.000087814 -0.000071357 0.000026698 92 6 -0.000637430 0.000099811 -0.000431846 93 6 0.000377819 0.001307090 0.000345342 94 8 -0.000609439 0.000093126 0.000151583 95 8 0.000199247 -0.001017527 -0.000062777 96 1 -0.000010992 -0.000000155 0.000016166 97 1 0.000002032 0.000002668 -0.000013545 98 1 0.000017863 -0.000004924 -0.000014816 99 1 -0.000005844 0.000076375 -0.000073925 100 1 0.000034878 0.000071495 -0.000164479 101 1 -0.000100510 -0.000002502 -0.000169147 102 1 -0.000005016 -0.000039304 -0.000008042 103 1 -0.000010844 -0.000020200 -0.000016877 104 1 -0.000012080 0.000057685 -0.000003084 105 1 0.000007161 -0.000001427 -0.000034343 106 1 0.000027718 0.000045709 0.000061759 107 1 0.000169750 0.000232764 -0.000156740 108 1 0.000262227 -0.000096881 0.000345896 109 1 -0.000207407 0.000267355 0.000067754 110 1 -0.000171551 0.000104239 0.000146609 111 1 -0.000144279 0.000066196 -0.000059490 112 1 -0.000064264 -0.000040339 -0.000032839 113 1 0.000053647 -0.000034338 0.000070525 114 1 -0.000059515 -0.000024344 0.000000388 115 1 -0.000024514 0.000023020 0.000032397 116 1 -0.000232985 -0.000194265 -0.000354800 117 1 0.000140062 -0.000292739 -0.000215014 118 1 0.000421829 -0.000099664 -0.000031176 119 1 0.000042990 -0.000045464 0.000304973 120 1 0.000019623 -0.000093062 -0.000159422 121 1 -0.000052674 0.000345716 -0.000092800 122 1 0.000083191 -0.000220279 0.000128191 123 1 0.000011817 -0.000008812 0.000012108 124 1 -0.000068160 -0.000013491 0.000013529 125 1 0.000232446 0.000278629 0.000241510 126 1 -0.000161286 0.000171818 0.000101537 127 1 -0.000070999 0.000126962 0.000095184 128 6 0.000489365 -0.001028326 -0.000338679 129 8 -0.000251712 0.000231738 0.000128200 130 6 -0.000091792 0.000374478 -0.000116444 131 1 0.000080600 -0.000167925 0.000125191 132 1 -0.000179344 0.000043046 0.000133768 133 1 0.000018212 0.000010995 -0.000016363 134 7 0.000681058 -0.000339052 0.000279806 135 1 -0.000037504 -0.000032289 -0.000198863 136 1 -0.000379578 0.000293391 -0.000270236 137 6 0.000263154 -0.000276683 -0.000304255 138 8 0.000040478 0.000060878 0.000088801 139 6 -0.000156016 -0.000127075 0.000014807 140 1 0.000013957 0.000071027 -0.000019298 141 1 0.000006514 -0.000011739 0.000015352 142 1 0.000045312 0.000044288 -0.000000300 143 7 0.000882442 -0.000080407 0.000534803 144 1 -0.001276620 0.000328045 -0.000406693 145 1 -0.000097344 0.000105713 0.000118889 146 6 -0.000662361 -0.000047557 0.000204736 147 8 0.000118835 0.000211251 -0.000288922 148 6 -0.000041293 0.000540515 -0.000207878 149 1 0.000130442 -0.000417572 0.000144529 150 1 -0.000045390 -0.000061942 -0.000181439 151 1 -0.000009023 -0.000263357 0.000115177 152 7 0.000153765 0.000137862 0.000015592 153 1 -0.000136395 0.000292699 0.000201275 154 1 -0.000035597 0.000097121 -0.000048402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003692720 RMS 0.000371091 Leave Link 716 at Tue Apr 1 02:56:38 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003828074 RMS 0.000439517 Search for a local minimum. Step number 21 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43952D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -4.48D-04 DEPred=-6.16D-04 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 1.4142D-01 2.1282D+00 Trust test= 7.27D-01 RLast= 7.09D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00053 0.00228 0.00235 0.00251 0.00251 Eigenvalues --- 0.00265 0.00267 0.00278 0.00295 0.00322 Eigenvalues --- 0.00367 0.00372 0.00460 0.00468 0.00500 Eigenvalues --- 0.00511 0.00533 0.00594 0.00636 0.00750 Eigenvalues --- 0.00773 0.00776 0.00786 0.00793 0.00814 Eigenvalues --- 0.00864 0.00943 0.00950 0.00956 0.01058 Eigenvalues --- 0.01068 0.01084 0.01089 0.01134 0.01167 Eigenvalues --- 0.01237 0.01292 0.01316 0.01335 0.01352 Eigenvalues --- 0.01363 0.01385 0.01396 0.01415 0.01422 Eigenvalues --- 0.01449 0.01466 0.01507 0.01528 0.01562 Eigenvalues --- 0.01576 0.01605 0.01610 0.01634 0.01671 Eigenvalues --- 0.01730 0.01807 0.01839 0.01866 0.01896 Eigenvalues --- 0.01897 0.01919 0.01933 0.01952 0.01964 Eigenvalues --- 0.01991 0.02009 0.02012 0.02028 0.02034 Eigenvalues --- 0.02045 0.02056 0.02072 0.02101 0.02117 Eigenvalues --- 0.02131 0.02172 0.02176 0.02189 0.02202 Eigenvalues --- 0.02208 0.02222 0.02227 0.02261 0.02278 Eigenvalues --- 0.02336 0.02371 0.02391 0.02474 0.02545 Eigenvalues --- 0.02650 0.02684 0.02790 0.03026 0.03203 Eigenvalues --- 0.03354 0.03615 0.03698 0.03723 0.03789 Eigenvalues --- 0.04097 0.04107 0.04202 0.04264 0.04391 Eigenvalues --- 0.04439 0.04589 0.04680 0.04780 0.04814 Eigenvalues --- 0.05008 0.05053 0.05138 0.05185 0.05249 Eigenvalues --- 0.05341 0.05370 0.05392 0.05406 0.05434 Eigenvalues --- 0.05467 0.05535 0.05568 0.05638 0.05649 Eigenvalues --- 0.05659 0.05710 0.05764 0.05877 0.05964 Eigenvalues --- 0.06152 0.06196 0.06295 0.06455 0.06806 Eigenvalues --- 0.06855 0.06932 0.06978 0.07090 0.07099 Eigenvalues --- 0.07105 0.07111 0.07145 0.07186 0.07192 Eigenvalues --- 0.07199 0.07238 0.07327 0.07400 0.07465 Eigenvalues --- 0.07526 0.07533 0.07928 0.08541 0.09084 Eigenvalues --- 0.09191 0.09410 0.09538 0.09577 0.09658 Eigenvalues --- 0.09719 0.09741 0.09822 0.10444 0.10977 Eigenvalues --- 0.11293 0.11696 0.11992 0.12384 0.12747 Eigenvalues --- 0.12790 0.12968 0.13094 0.13160 0.13299 Eigenvalues --- 0.13418 0.14139 0.14177 0.14557 0.14959 Eigenvalues --- 0.15678 0.15736 0.15787 0.15888 0.15955 Eigenvalues --- 0.15964 0.15985 0.15988 0.15993 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16004 Eigenvalues --- 0.16005 0.16008 0.16012 0.16022 0.16050 Eigenvalues --- 0.16062 0.16066 0.16105 0.16242 0.16410 Eigenvalues --- 0.16720 0.17167 0.17238 0.17317 0.17792 Eigenvalues --- 0.17953 0.18892 0.18960 0.19196 0.19331 Eigenvalues --- 0.19425 0.19586 0.19804 0.20049 0.20460 Eigenvalues --- 0.20876 0.21122 0.21275 0.21699 0.21807 Eigenvalues --- 0.21979 0.22052 0.22338 0.22490 0.22713 Eigenvalues --- 0.22773 0.22878 0.22927 0.23169 0.23270 Eigenvalues --- 0.23509 0.23654 0.23703 0.23760 0.23801 Eigenvalues --- 0.23811 0.23849 0.23969 0.24052 0.24303 Eigenvalues --- 0.24432 0.24472 0.24660 0.24703 0.24736 Eigenvalues --- 0.24903 0.24918 0.24930 0.24943 0.24950 Eigenvalues --- 0.24972 0.24976 0.24986 0.24987 0.24992 Eigenvalues --- 0.24994 0.24995 0.24996 0.24997 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25008 0.25062 Eigenvalues --- 0.25102 0.25202 0.25274 0.26043 0.26323 Eigenvalues --- 0.26466 0.26794 0.27159 0.27663 0.27750 Eigenvalues --- 0.27894 0.28213 0.28332 0.28493 0.28595 Eigenvalues --- 0.28686 0.28721 0.29368 0.29682 0.30342 Eigenvalues --- 0.30551 0.30588 0.30762 0.31327 0.31414 Eigenvalues --- 0.31485 0.31961 0.32386 0.32425 0.32484 Eigenvalues --- 0.32544 0.32734 0.32900 0.33175 0.33525 Eigenvalues --- 0.33763 0.33877 0.33893 0.33909 0.33935 Eigenvalues --- 0.33941 0.33948 0.33959 0.33981 0.33991 Eigenvalues --- 0.33996 0.34061 0.34066 0.34108 0.34128 Eigenvalues --- 0.34147 0.34177 0.34191 0.34193 0.34196 Eigenvalues --- 0.34201 0.34210 0.34230 0.34235 0.34257 Eigenvalues --- 0.34263 0.34278 0.34282 0.34293 0.34323 Eigenvalues --- 0.34332 0.34375 0.34399 0.34410 0.34421 Eigenvalues --- 0.34426 0.34429 0.34440 0.34479 0.34488 Eigenvalues --- 0.34495 0.34502 0.34507 0.34521 0.34527 Eigenvalues --- 0.34535 0.34594 0.34612 0.34614 0.34670 Eigenvalues --- 0.34768 0.34838 0.35111 0.35514 0.35522 Eigenvalues --- 0.35655 0.35718 0.35830 0.36060 0.36113 Eigenvalues --- 0.36131 0.36276 0.36467 0.36512 0.36713 Eigenvalues --- 0.37044 0.37658 0.37779 0.38613 0.38780 Eigenvalues --- 0.39033 0.39545 0.39897 0.40590 0.41699 Eigenvalues --- 0.42021 0.42617 0.42921 0.43295 0.44524 Eigenvalues --- 0.44637 0.44793 0.44905 0.45160 0.45302 Eigenvalues --- 0.45340 0.45467 0.45631 0.45739 0.45968 Eigenvalues --- 0.46029 0.46188 0.46245 0.46809 0.47474 Eigenvalues --- 0.47629 0.48159 0.48545 0.48589 0.48865 Eigenvalues --- 0.48969 0.49010 0.49732 0.50489 0.50691 Eigenvalues --- 0.50884 0.51172 0.51517 0.51591 0.52388 Eigenvalues --- 0.53117 0.53162 0.53996 0.55608 0.58542 Eigenvalues --- 0.60665 0.61994 0.76697 0.79239 0.81070 Eigenvalues --- 0.83160 0.88505 0.90658 0.91097 0.92114 Eigenvalues --- 0.93000 0.93481 0.93557 0.95586 1.38171 Eigenvalues --- 3.69553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 RFO step: Lambda=-9.25219763D-04. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -4.48D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1499737937D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 8.42D-04 Info= 0 Equed=N FErr= 1.93D-13 BErr= 3.45D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.42890 0.59192 -0.72199 -0.29883 Iteration 1 RMS(Cart)= 0.04742257 RMS(Int)= 0.00203293 Iteration 2 RMS(Cart)= 0.00287989 RMS(Int)= 0.00012345 Iteration 3 RMS(Cart)= 0.00001228 RMS(Int)= 0.00012320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012320 ITry= 1 IFail=0 DXMaxC= 4.47D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94186 -0.00000 -0.00003 0.00099 0.00096 1.94282 R2 2.76603 0.00058 -0.00226 0.00139 -0.00087 2.76516 R3 2.59268 -0.00006 -0.00199 -0.00044 -0.00243 2.59025 R4 2.06856 0.00003 -0.00007 -0.00008 -0.00015 2.06841 R5 2.94624 -0.00008 -0.00268 0.00156 -0.00112 2.94512 R6 2.90067 -0.00032 0.00086 -0.00119 -0.00033 2.90033 R7 2.07662 -0.00017 0.00010 -0.00058 -0.00048 2.07614 R8 2.06705 0.00006 0.00025 0.00019 0.00044 2.06749 R9 2.82855 0.00014 -0.00121 0.00094 -0.00028 2.82827 R10 2.62229 0.00016 -0.00094 0.00073 -0.00026 2.62203 R11 2.60626 0.00012 0.00072 0.00023 0.00093 2.60720 R12 2.50810 0.00014 -0.00138 0.00021 -0.00119 2.50691 R13 2.03964 0.00008 -0.00039 0.00021 -0.00017 2.03946 R14 2.58725 -0.00008 0.00239 -0.00026 0.00218 2.58942 R15 2.59519 0.00041 -0.00137 0.00058 -0.00074 2.59444 R16 3.74167 0.00051 0.00027 0.00223 0.00250 3.74417 R17 2.03816 -0.00018 0.00023 -0.00057 -0.00034 2.03782 R18 2.31548 0.00018 -0.00106 0.00022 -0.00084 2.31464 R19 2.57950 0.00029 0.00228 -0.00002 0.00227 2.58177 R20 1.91538 -0.00001 -0.00019 0.00002 -0.00017 1.91521 R21 2.76333 -0.00022 0.00110 -0.00059 0.00051 2.76384 R22 2.59999 -0.00032 0.00056 -0.00048 0.00008 2.60006 R23 2.06864 -0.00004 -0.00012 -0.00007 -0.00019 2.06845 R24 2.91422 -0.00026 0.00075 -0.00196 -0.00121 2.91301 R25 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-0.02426 1.18987 D443 -2.95409 0.00000 -0.01605 -0.00663 -0.02268 -2.97677 D444 -0.82387 -0.00003 -0.01614 -0.00717 -0.02331 -0.84719 D445 -1.94781 0.00024 0.10134 0.02188 0.12322 -1.82459 D446 0.16716 0.00012 0.10528 0.02065 0.12592 0.29308 D447 2.27970 0.00029 0.10088 0.02301 0.12391 2.40361 D448 1.19370 0.00012 0.09444 0.01874 0.11317 1.30687 D449 -2.97451 -0.00000 0.09838 0.01751 0.11587 -2.85864 D450 -0.86197 0.00016 0.09398 0.01987 0.11386 -0.74811 Item Value Threshold Converged? Maximum Force 0.003828 0.002500 NO RMS Force 0.000440 0.001667 YES Maximum Displacement 0.446871 0.010000 NO RMS Displacement 0.047518 0.006667 NO Predicted change in Energy=-6.372475D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 02:56:39 2025, MaxMem= 4026531840 cpu: 7.0 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.456977 6.352485 18.128980 2 1 0 21.839932 5.398555 18.147415 3 6 0 21.247934 6.921192 19.460894 4 1 0 20.174692 6.990200 19.664468 5 6 0 21.902359 5.985295 20.521423 6 1 0 22.993640 6.063363 20.421267 7 1 0 21.630426 6.369713 21.508973 8 6 0 21.476835 4.561787 20.341050 9 7 0 21.975721 3.820552 19.279501 10 6 0 21.310362 2.674754 19.345132 11 1 0 21.472251 1.850969 18.666955 12 7 0 20.420301 2.599048 20.384211 13 6 0 20.530088 3.815225 21.011722 14 1 0 19.936324 4.065733 21.876342 15 6 0 21.804188 8.341836 19.628027 16 8 0 21.445814 9.067000 20.547797 17 7 0 13.033522 2.887308 26.408898 18 1 0 13.535332 2.773400 27.282031 19 6 0 13.853468 2.769288 25.203556 20 1 0 14.095192 3.762161 24.811296 21 6 0 15.145829 1.997295 25.535291 22 1 0 14.888580 1.024408 25.968073 23 1 0 15.708096 1.805906 24.617734 24 16 0 16.267840 2.837681 26.719277 25 6 0 13.153364 2.029243 24.047375 26 8 0 13.462730 2.326506 22.890034 27 7 0 12.301804 3.654567 20.131386 28 1 0 13.088785 4.260131 20.316559 29 6 0 12.348365 2.832263 18.938014 30 1 0 11.478972 3.056006 18.310881 31 6 0 13.654400 3.067319 18.152146 32 1 0 14.506827 2.735768 18.753071 33 1 0 13.619135 2.463105 17.242588 34 16 0 13.922931 4.843186 17.734582 35 6 0 12.253933 1.319552 19.226850 36 8 0 11.737437 0.566760 18.390639 37 7 0 12.818814 0.888290 20.375921 38 1 0 13.076529 1.551657 21.108627 39 6 0 12.834242 -0.536441 20.717381 40 1 0 12.968206 -1.081935 19.779520 41 6 0 13.982552 -0.898064 21.676044 42 1 0 13.858846 -0.347203 22.611344 43 1 0 13.869241 -1.963596 21.915128 44 6 0 15.346264 -0.653302 21.110052 45 7 0 15.898287 -1.483610 20.150699 46 6 0 17.090288 -0.963546 19.929781 47 1 0 17.812449 -1.383001 19.245615 48 7 0 17.383273 0.151438 20.700738 49 6 0 16.251320 0.343550 21.440317 50 1 0 16.145165 1.162930 22.132493 51 6 0 11.449834 -0.877970 21.305934 52 8 0 11.206892 -0.897026 22.517290 53 26 0 19.000848 1.242876 20.651817 54 6 0 20.712613 -1.091770 18.844477 55 6 0 20.306223 0.075025 23.525092 56 6 0 17.236463 3.636710 22.418523 57 6 0 17.704973 2.517194 17.738204 58 7 0 20.243328 -0.183185 21.085596 59 6 0 20.873402 -1.065479 20.219493 60 6 0 21.726235 -1.993312 20.950835 61 6 0 21.611058 -1.656072 22.274820 62 6 0 20.688970 -0.537011 22.344810 63 6 0 22.290311 -2.299175 23.444750 64 6 0 22.574643 -3.058783 20.327058 65 6 0 23.994779 -2.576726 19.910321 66 6 0 25.092481 -2.800729 20.975079 67 8 0 26.237538 -2.375222 20.666413 68 8 0 24.823925 -3.386788 22.059273 69 7 0 18.793847 1.756883 22.606895 70 6 0 19.416303 1.141051 23.653813 71 6 0 19.030166 1.735014 24.915273 72 6 0 18.149302 2.747907 24.607228 73 6 0 18.014777 2.746448 23.155686 74 6 0 19.535378 1.291339 26.257976 75 6 0 17.449921 3.702994 25.529984 76 6 0 18.390987 4.563228 26.386628 77 7 0 17.715596 2.805045 20.166677 78 6 0 17.104799 3.667262 21.031514 79 6 0 16.289236 4.625575 20.314315 80 6 0 16.424413 4.319461 18.977879 81 6 0 17.318740 3.167633 18.918663 82 6 0 15.471919 5.697010 20.978170 83 6 0 15.802787 4.973642 17.776975 84 6 0 16.143580 6.463677 17.610936 85 7 0 19.158958 0.776340 18.673245 86 6 0 18.542015 1.422555 17.623659 87 6 0 18.919409 0.805677 16.359327 88 6 0 19.776486 -0.218253 16.660814 89 6 0 19.906734 -0.208391 18.117443 90 6 0 18.425083 1.247789 15.013930 91 6 0 20.464675 -1.191035 15.749777 92 6 0 19.883533 -2.635016 15.774922 93 6 0 20.917186 -3.727127 16.210163 94 8 0 21.844106 -3.370904 16.987658 95 8 0 20.698121 -4.867982 15.739717 96 1 0 17.337565 1.124592 14.919503 97 1 0 18.646725 2.306650 14.822320 98 1 0 18.889899 0.663439 14.214561 99 1 0 14.882172 5.283352 21.807757 100 1 0 16.104120 6.490311 21.400606 101 1 0 14.778353 6.165753 20.276075 102 1 0 19.667209 0.204297 26.294029 103 1 0 20.510704 1.739653 26.495416 104 1 0 18.836366 1.561562 27.054015 105 1 0 22.579490 -1.557473 24.199986 106 1 0 21.630800 -3.027092 23.941301 107 1 0 23.196997 -2.821745 23.113885 108 1 0 19.046292 -2.696672 16.483636 109 1 0 19.471988 -2.912243 14.798328 110 1 0 15.806029 7.055229 18.466486 111 1 0 17.227027 6.594565 17.516360 112 1 0 15.671626 6.869091 16.708221 113 1 0 19.009235 3.950854 27.049141 114 1 0 19.061624 5.126139 25.728506 115 1 0 17.825271 5.274811 26.998738 116 1 0 24.294487 -3.107988 18.999735 117 1 0 23.994232 -1.512764 19.645423 118 1 0 20.432066 -0.798738 14.726117 119 1 0 21.519833 -1.271485 16.034168 120 1 0 22.710890 -3.875258 21.042022 121 1 0 22.080538 -3.463263 19.436308 122 1 0 17.309046 2.906888 16.806982 123 1 0 16.676259 4.385372 22.966832 124 1 0 20.744039 -0.318506 24.435307 125 1 0 21.241749 -1.859715 18.274839 126 1 0 16.143898 4.460384 16.875663 127 1 0 16.819884 4.379043 24.947321 128 6 0 20.575616 6.643236 17.120274 129 8 0 19.792450 7.589050 17.169210 130 6 0 20.668692 5.711411 15.916721 131 1 0 21.641295 5.814973 15.420222 132 1 0 20.568363 4.664338 16.224773 133 1 0 19.878981 5.967934 15.208241 134 7 0 22.783492 8.688953 18.740890 135 1 0 22.896134 8.136721 17.903145 136 1 0 23.104596 9.645871 18.750295 137 6 0 11.937728 3.718957 26.434972 138 8 0 11.457085 4.211134 25.423747 139 6 0 11.320304 3.942937 27.809667 140 1 0 10.352240 3.431574 27.851282 141 1 0 11.941258 3.582850 28.636047 142 1 0 11.131554 5.012256 27.938279 143 7 0 12.318295 1.032483 24.390893 144 1 0 11.915633 0.404940 23.685848 145 1 0 12.102572 0.880738 25.365073 146 6 0 11.141279 3.821525 20.835577 147 8 0 10.128328 3.178463 20.573277 148 6 0 11.196799 4.838704 21.963066 149 1 0 11.243629 4.331857 22.931577 150 1 0 12.054998 5.514993 21.889936 151 1 0 10.275115 5.427841 21.938387 152 7 0 10.501835 -1.116909 20.361955 153 1 0 10.698231 -0.761211 19.425443 154 1 0 9.541218 -1.093702 20.681432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0242622 0.0160825 0.0152437 Leave Link 202 at Tue Apr 1 02:56:39 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18645.3804862518 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 02:56:39 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74489 LenP2D= 214889. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.27D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1283 1290 1309 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 02:56:43 2025, MaxMem= 4026531840 cpu: 62.2 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 02:56:43 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.041111 -0.035246 -0.029796 Rot= 1.000000 -0.000007 0.000457 -0.000623 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92695576548 Leave Link 401 at Tue Apr 1 02:56:53 2025, MaxMem= 4026531840 cpu: 186.5 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.76412085633 DIIS: error= 4.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.76412085633 IErMin= 1 ErrMin= 4.98D-03 ErrMax= 4.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-02 BMatP= 1.80D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.935 Goal= None Shift= 0.000 GapD= 0.935 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.79D-04 MaxDP=2.01D-02 OVMax= 4.37D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-04 CP: 1.00D+00 E= -4819.79890390752 Delta-E= -0.034783051182 Rises=F Damp=F DIIS: error= 9.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79890390752 IErMin= 2 ErrMin= 9.25D-04 ErrMax= 9.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-04 BMatP= 1.80D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.25D-03 Coeff-Com: -0.525D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.520D-01 0.105D+01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=2.55D-02 DE=-3.48D-02 OVMax= 1.27D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.28D-04 CP: 1.00D+00 1.02D+00 E= -4819.78816701701 Delta-E= 0.010736890505 Rises=F Damp=F DIIS: error= 5.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79890390752 IErMin= 2 ErrMin= 9.25D-04 ErrMax= 5.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-03 BMatP= 4.83D-04 IDIUse=3 WtCom= 1.22D-01 WtEn= 8.78D-01 Coeff-Com: -0.578D-01 0.913D+00 0.145D+00 Coeff-En: 0.000D+00 0.914D+00 0.863D-01 Coeff: -0.708D-02 0.914D+00 0.935D-01 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=2.94D-02 DE= 1.07D-02 OVMax= 1.68D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.64D-05 CP: 1.00D+00 1.06D+00 -2.76D-03 E= -4819.79479213868 Delta-E= -0.006625121670 Rises=F Damp=F DIIS: error= 3.60D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79890390752 IErMin= 2 ErrMin= 9.25D-04 ErrMax= 3.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-03 BMatP= 4.83D-04 IDIUse=3 WtCom= 1.43D-01 WtEn= 8.57D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.553D-01 0.767D+00 0.160D+00 0.129D+00 Coeff-En: 0.000D+00 0.784D+00 0.102D+00 0.114D+00 Coeff: -0.790D-02 0.782D+00 0.111D+00 0.116D+00 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=9.80D-05 MaxDP=3.24D-02 DE=-6.63D-03 OVMax= 1.02D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 3.81D-05 CP: 1.00D+00 1.07D+00 3.18D-01 -2.11D-01 E= -4819.79655417975 Delta-E= -0.001762041069 Rises=F Damp=F DIIS: error= 2.76D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79890390752 IErMin= 2 ErrMin= 9.25D-04 ErrMax= 2.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-03 BMatP= 4.83D-04 IDIUse=3 WtCom= 1.60D-01 WtEn= 8.40D-01 EnCoef did 1 forward-backward iterations Coeff-Com: -0.434D-01 0.540D+00 0.601D-01 0.218D+00 0.225D+00 Coeff-En: 0.000D+00 0.319D+00 0.000D+00 0.290D+00 0.391D+00 Coeff: -0.693D-02 0.355D+00 0.961D-02 0.279D+00 0.364D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=2.41D-02 DE=-1.76D-03 OVMax= 1.33D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 4.63D-05 CP: 1.00D+00 1.07D+00 3.32D-01 4.96D-01 -1.46D+00 E= -4819.79388308914 Delta-E= 0.002671090613 Rises=F Damp=F DIIS: error= 2.58D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.79890390752 IErMin= 2 ErrMin= 9.25D-04 ErrMax= 2.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-03 BMatP= 4.83D-04 IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01 EnCoef did 7 forward-backward iterations Coeff-Com: -0.288D-01 0.326D+00-0.258D-01 0.230D+00 0.385D+00 0.114D+00 Coeff-En: 0.000D+00 0.207D+00 0.000D+00 0.270D+00 0.423D+00 0.999D-01 Coeff: -0.473D-02 0.226D+00-0.424D-02 0.264D+00 0.417D+00 0.102D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.62D-02 DE= 2.67D-03 OVMax= 9.88D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 1.10D+00 -1.24D-01 2.87D-01 3.67D-01 CP: 1.45D-01 E= -4819.79792858573 Delta-E= -0.004045496597 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -4819.79890390752 IErMin= 2 ErrMin= 9.25D-04 ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-03 BMatP= 4.83D-04 IDIUse=3 WtCom= 1.82D-01 WtEn= 8.18D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.167D-01 0.167D+00 0.370D-01 0.137D+00 0.335D+00 0.104D+00 Coeff-Com: 0.236D+00 Coeff-En: 0.000D+00 0.000D+00 0.337D-02 0.957D-01 0.408D+00 0.133D+00 Coeff-En: 0.360D+00 Coeff: -0.304D-02 0.304D-01 0.949D-02 0.103D+00 0.395D+00 0.128D+00 Coeff: 0.337D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=5.34D-05 MaxDP=1.18D-02 DE=-4.05D-03 OVMax= 4.92D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 9.63D-06 CP: 1.00D+00 1.08D+00 2.38D-01 3.71D-01 -1.14D-01 CP: 2.70D-01 6.41D-02 E= -4819.79922511500 Delta-E= -0.001296529266 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79922511500 IErMin= 2 ErrMin= 9.25D-04 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-04 BMatP= 4.83D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 EnCoef did 4 forward-backward iterations Coeff-Com: -0.476D-02 0.273D-01-0.417D-02 0.420D-01 0.291D+00 0.401D-01 Coeff-Com: 0.281D+00 0.327D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.221D+00 0.000D+00 Coeff-En: 0.290D+00 0.489D+00 Coeff: -0.470D-02 0.270D-01-0.413D-02 0.416D-01 0.291D+00 0.396D-01 Coeff: 0.281D+00 0.329D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=4.13D-03 DE=-1.30D-03 OVMax= 1.87D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 3.81D-06 CP: 1.00D+00 1.09D+00 1.27D-01 2.68D-01 2.40D-01 CP: 2.26D-01 3.22D-01 4.68D-01 E= -4819.79966744302 Delta-E= -0.000442328019 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.79966744302 IErMin= 9 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 4.25D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.640D-03-0.214D-01 0.342D-03-0.245D-01 0.140D+00-0.855D-02 Coeff-Com: 0.173D+00 0.271D+00 0.469D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.471D-01 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.953D+00 Coeff: 0.639D-03-0.214D-01 0.341D-03-0.244D-01 0.140D+00-0.853D-02 Coeff: 0.173D+00 0.270D+00 0.470D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.76D-06 MaxDP=9.05D-04 DE=-4.42D-04 OVMax= 3.73D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.09D+00 1.40D-01 2.33D-01 2.89D-01 CP: 2.21D-01 3.69D-01 6.53D-01 5.82D-01 E= -4819.79969016717 Delta-E= -0.000022724154 Rises=F Damp=F DIIS: error= 8.09D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79969016717 IErMin=10 ErrMin= 8.09D-05 ErrMax= 8.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-06 BMatP= 2.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.194D-01 0.561D-03-0.302D-01 0.647D-01-0.163D-01 Coeff-Com: 0.844D-01 0.161D+00 0.406D+00 0.348D+00 Coeff: 0.111D-02-0.194D-01 0.561D-03-0.302D-01 0.647D-01-0.163D-01 Coeff: 0.844D-01 0.161D+00 0.406D+00 0.348D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=2.57D-04 DE=-2.27D-05 OVMax= 9.38D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.09D+00 1.39D-01 2.39D-01 2.91D-01 CP: 2.23D-01 3.88D-01 6.92D-01 8.26D-01 7.43D-01 E= -4819.79969259634 Delta-E= -0.000002429169 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79969259634 IErMin=11 ErrMin= 6.35D-05 ErrMax= 6.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 4.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.639D-03-0.943D-02 0.191D-02-0.210D-01 0.223D-01-0.110D-01 Coeff-Com: 0.260D-01 0.608D-01 0.209D+00 0.260D+00 0.461D+00 Coeff: 0.639D-03-0.943D-02 0.191D-02-0.210D-01 0.223D-01-0.110D-01 Coeff: 0.260D-01 0.608D-01 0.209D+00 0.260D+00 0.461D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=3.92D-04 DE=-2.43D-06 OVMax= 9.98D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 5.44D-07 CP: 1.00D+00 1.09D+00 1.44D-01 2.30D-01 3.04D-01 CP: 2.25D-01 4.03D-01 7.37D-01 9.00D-01 1.01D+00 CP: 1.06D+00 E= -4819.79969460384 Delta-E= -0.000002007495 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79969460384 IErMin=12 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.190D-02 0.446D-04-0.756D-02 0.393D-02-0.303D-02 Coeff-Com: -0.356D-02 0.449D-02 0.583D-01 0.905D-01 0.309D+00 0.549D+00 Coeff: 0.168D-03-0.190D-02 0.446D-04-0.756D-02 0.393D-02-0.303D-02 Coeff: -0.356D-02 0.449D-02 0.583D-01 0.905D-01 0.309D+00 0.549D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.42D-07 MaxDP=1.99D-04 DE=-2.01D-06 OVMax= 8.67D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 1.00D+00 1.09D+00 1.44D-01 2.31D-01 3.06D-01 CP: 2.29D-01 4.17D-01 7.83D-01 9.82D-01 1.21D+00 CP: 1.42D+00 9.94D-01 E= -4819.79969494066 Delta-E= -0.000000336822 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79969494066 IErMin=13 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.229D-02-0.742D-03 0.232D-02-0.585D-02 0.265D-02 Coeff-Com: -0.156D-01-0.255D-01-0.366D-01-0.461D-01 0.464D-01 0.470D+00 Coeff-Com: 0.607D+00 Coeff: -0.111D-03 0.229D-02-0.742D-03 0.232D-02-0.585D-02 0.265D-02 Coeff: -0.156D-01-0.255D-01-0.366D-01-0.461D-01 0.464D-01 0.470D+00 Coeff: 0.607D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.23D-04 DE=-3.37D-07 OVMax= 1.06D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 1.09D+00 1.44D-01 2.32D-01 3.07D-01 CP: 2.37D-01 4.31D-01 8.35D-01 1.09D+00 1.43D+00 CP: 1.82D+00 1.64D+00 9.70D-01 E= -4819.79969524305 Delta-E= -0.000000302389 Rises=F Damp=F DIIS: error= 7.17D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79969524305 IErMin=14 ErrMin= 7.17D-06 ErrMax= 7.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-08 BMatP= 8.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-03 0.451D-02 0.573D-03 0.918D-02-0.138D-01 0.522D-02 Coeff-Com: -0.155D-01-0.402D-01-0.987D-01-0.149D+00-0.266D+00-0.632D-01 Coeff-Com: 0.717D+00 0.910D+00 Coeff: -0.270D-03 0.451D-02 0.573D-03 0.918D-02-0.138D-01 0.522D-02 Coeff: -0.155D-01-0.402D-01-0.987D-01-0.149D+00-0.266D+00-0.632D-01 Coeff: 0.717D+00 0.910D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=4.04D-04 DE=-3.02D-07 OVMax= 1.85D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.09D+00 1.45D-01 2.32D-01 3.11D-01 CP: 2.46D-01 4.65D-01 9.23D-01 1.28D+00 1.86D+00 CP: 2.52D+00 2.42D+00 2.06D+00 1.67D+00 E= -4819.79969558790 Delta-E= -0.000000344851 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.79969558790 IErMin=15 ErrMin= 2.70D-06 ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 4.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.251D-02 0.724D-03 0.632D-02-0.853D-02 0.255D-02 Coeff-Com: -0.594D-02-0.214D-01-0.606D-01-0.984D-01-0.226D+00-0.241D+00 Coeff-Com: 0.377D+00 0.706D+00 0.568D+00 Coeff: -0.162D-03 0.251D-02 0.724D-03 0.632D-02-0.853D-02 0.255D-02 Coeff: -0.594D-02-0.214D-01-0.606D-01-0.984D-01-0.226D+00-0.241D+00 Coeff: 0.377D+00 0.706D+00 0.568D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.11D-07 MaxDP=1.67D-04 DE=-3.45D-07 OVMax= 8.81D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.09D+00 1.45D-01 2.33D-01 3.13D-01 CP: 2.50D-01 4.82D-01 9.63D-01 1.36D+00 2.04D+00 CP: 2.87D+00 2.79D+00 2.65D+00 2.40D+00 1.13D+00 E= -4819.79969566542 Delta-E= -0.000000077525 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79969566542 IErMin=16 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-04 0.210D-03 0.399D-04 0.178D-02-0.910D-03-0.222D-03 Coeff-Com: 0.140D-02-0.205D-03-0.110D-01-0.215D-01-0.915D-01-0.192D+00 Coeff-Com: 0.436D-01 0.234D+00 0.472D+00 0.563D+00 Coeff: -0.272D-04 0.210D-03 0.399D-04 0.178D-02-0.910D-03-0.222D-03 Coeff: 0.140D-02-0.205D-03-0.110D-01-0.215D-01-0.915D-01-0.192D+00 Coeff: 0.436D-01 0.234D+00 0.472D+00 0.563D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.91D-07 MaxDP=8.99D-05 DE=-7.75D-08 OVMax= 4.67D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 9.55D-08 CP: 1.00D+00 1.09D+00 1.45D-01 2.33D-01 3.14D-01 CP: 2.51D-01 4.90D-01 9.81D-01 1.40D+00 2.13D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.89D+00 1.67D+00 CP: 9.97D-01 E= -4819.79969568894 Delta-E= -0.000000023520 Rises=F Damp=F DIIS: error= 3.65D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79969568894 IErMin=16 ErrMin= 1.89D-06 ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 4.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-04-0.874D-03-0.455D-03-0.105D-02 0.322D-02-0.125D-02 Coeff-Com: 0.344D-02 0.977D-02 0.145D-01 0.246D-01 0.860D-02-0.573D-01 Coeff-Com: -0.110D+00-0.867D-01 0.147D+00 0.433D+00 0.613D+00 Coeff: 0.432D-04-0.874D-03-0.455D-03-0.105D-02 0.322D-02-0.125D-02 Coeff: 0.344D-02 0.977D-02 0.145D-01 0.246D-01 0.860D-02-0.573D-01 Coeff: -0.110D+00-0.867D-01 0.147D+00 0.433D+00 0.613D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=4.43D-05 DE=-2.35D-08 OVMax= 2.34D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.09D+00 1.44D-01 2.33D-01 3.15D-01 CP: 2.52D-01 4.94D-01 9.88D-01 1.42D+00 2.18D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.00D+00 CP: 1.40D+00 2.09D+00 E= -4819.79969569653 Delta-E= -0.000000007589 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79969569653 IErMin=16 ErrMin= 1.89D-06 ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 2.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-04-0.747D-03-0.377D-03-0.176D-02 0.310D-02-0.874D-03 Coeff-Com: 0.164D-02 0.818D-02 0.151D-01 0.310D-01 0.458D-01 0.489D-01 Coeff-Com: -0.102D+00-0.171D+00-0.108D+00 0.750D-01 0.390D+00 0.766D+00 Coeff: 0.455D-04-0.747D-03-0.377D-03-0.176D-02 0.310D-02-0.874D-03 Coeff: 0.164D-02 0.818D-02 0.151D-01 0.310D-01 0.458D-01 0.489D-01 Coeff: -0.102D+00-0.171D+00-0.108D+00 0.750D-01 0.390D+00 0.766D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.26D-05 DE=-7.59D-09 OVMax= 1.21D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 5.34D-08 CP: 1.00D+00 1.09D+00 1.44D-01 2.33D-01 3.15D-01 CP: 2.52D-01 4.96D-01 9.90D-01 1.43D+00 2.20D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.33D+00 CP: 1.73D+00 2.93D+00 1.64D+00 E= -4819.79969570141 Delta-E= -0.000000004879 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79969570141 IErMin=19 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-10 BMatP= 2.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04-0.147D-03-0.773D-04-0.851D-03 0.894D-03-0.656D-04 Coeff-Com: -0.473D-03 0.201D-02 0.476D-02 0.126D-01 0.282D-01 0.559D-01 Coeff-Com: -0.261D-01-0.765D-01-0.143D+00-0.147D+00-0.424D-01 0.624D+00 Coeff-Com: 0.709D+00 Coeff: 0.140D-04-0.147D-03-0.773D-04-0.851D-03 0.894D-03-0.656D-04 Coeff: -0.473D-03 0.201D-02 0.476D-02 0.126D-01 0.282D-01 0.559D-01 Coeff: -0.261D-01-0.765D-01-0.143D+00-0.147D+00-0.424D-01 0.624D+00 Coeff: 0.709D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.73D-05 DE=-4.88D-09 OVMax= 7.33D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 4.94D-08 CP: 1.00D+00 1.09D+00 1.45D-01 2.33D-01 3.14D-01 CP: 2.53D-01 4.97D-01 9.91D-01 1.43D+00 2.21D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.56D+00 CP: 1.97D+00 3.00D+00 2.10D+00 1.56D+00 E= -4819.79969570321 Delta-E= -0.000000001801 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79969570321 IErMin=20 ErrMin= 2.77D-07 ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-11 BMatP= 4.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-05 0.912D-04 0.345D-04-0.104D-03-0.145D-03 0.119D-03 Coeff-Com: -0.629D-03-0.608D-03-0.130D-03 0.169D-03 0.724D-02 0.181D-01 Coeff-Com: 0.967D-02-0.840D-03-0.612D-01-0.117D+00-0.144D+00 0.219D+00 Coeff-Com: 0.466D+00 0.603D+00 Coeff: -0.289D-05 0.912D-04 0.345D-04-0.104D-03-0.145D-03 0.119D-03 Coeff: -0.629D-03-0.608D-03-0.130D-03 0.169D-03 0.724D-02 0.181D-01 Coeff: 0.967D-02-0.840D-03-0.612D-01-0.117D+00-0.144D+00 0.219D+00 Coeff: 0.466D+00 0.603D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=7.18D-06 DE=-1.80D-09 OVMax= 2.31D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79969570336 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79969570336 IErMin=19 ErrMin= 2.77D-07 ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-11 BMatP= 8.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-04 0.275D-04 0.436D-04-0.192D-03 0.327D-04-0.224D-03 Coeff-Com: -0.639D-03-0.567D-03-0.200D-02 0.116D-02 0.122D-02 0.105D-01 Coeff-Com: 0.108D-01-0.162D-01-0.499D-01-0.816D-01 0.363D-01 0.161D+00 Coeff-Com: 0.397D+00 0.533D+00 Coeff: 0.449D-04 0.275D-04 0.436D-04-0.192D-03 0.327D-04-0.224D-03 Coeff: -0.639D-03-0.567D-03-0.200D-02 0.116D-02 0.122D-02 0.105D-01 Coeff: 0.108D-01-0.162D-01-0.499D-01-0.816D-01 0.363D-01 0.161D+00 Coeff: 0.397D+00 0.533D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=2.42D-06 DE=-1.49D-10 OVMax= 7.83D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 E= -4819.79969570338 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79969570338 IErMin=20 ErrMin= 2.13D-07 ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 6.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-05 0.647D-04-0.539D-04-0.136D-04 0.517D-04-0.289D-03 Coeff-Com: -0.470D-03-0.177D-02-0.122D-02-0.483D-02 0.512D-02 0.793D-02 Coeff-Com: 0.624D-02 0.220D-02-0.816D-02-0.369D-01-0.373D-01 0.644D-01 Coeff-Com: 0.297D+00 0.708D+00 Coeff: 0.718D-05 0.647D-04-0.539D-04-0.136D-04 0.517D-04-0.289D-03 Coeff: -0.470D-03-0.177D-02-0.122D-02-0.483D-02 0.512D-02 0.793D-02 Coeff: 0.624D-02 0.220D-02-0.816D-02-0.369D-01-0.373D-01 0.644D-01 Coeff: 0.297D+00 0.708D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.68D-06 DE=-2.18D-11 OVMax= 8.46D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 8.69D-09 CP: 1.00D+00 1.63D+00 E= -4819.79969570436 Delta-E= -0.000000000979 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79969570436 IErMin=20 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-05 0.222D-04-0.197D-05 0.734D-04-0.758D-04-0.284D-03 Coeff-Com: -0.870D-03-0.127D-02-0.393D-02 0.782D-03 0.322D-02 0.932D-02 Coeff-Com: 0.178D-01 0.214D-01-0.391D-01-0.812D-01-0.881D-01 0.200D-01 Coeff-Com: 0.486D+00 0.656D+00 Coeff: -0.620D-05 0.222D-04-0.197D-05 0.734D-04-0.758D-04-0.284D-03 Coeff: -0.870D-03-0.127D-02-0.393D-02 0.782D-03 0.322D-02 0.932D-02 Coeff: 0.178D-01 0.214D-01-0.391D-01-0.812D-01-0.881D-01 0.200D-01 Coeff: 0.486D+00 0.656D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.57D-09 MaxDP=1.42D-06 DE=-9.79D-10 OVMax= 7.38D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 5.46D-09 CP: 1.00D+00 1.86D+00 1.51D+00 E= -4819.79969570445 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 8.69D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79969570445 IErMin=20 ErrMin= 8.69D-08 ErrMax= 8.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-12 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-05 0.150D-04 0.631D-04 0.308D-04-0.896D-04-0.321D-03 Coeff-Com: -0.871D-03-0.312D-02-0.103D-02 0.121D-02 0.854D-02 0.179D-01 Coeff-Com: 0.227D-01-0.328D-01-0.677D-01-0.817D-01-0.303D-01 0.214D+00 Coeff-Com: 0.430D+00 0.524D+00 Coeff: -0.863D-05 0.150D-04 0.631D-04 0.308D-04-0.896D-04-0.321D-03 Coeff: -0.871D-03-0.312D-02-0.103D-02 0.121D-02 0.854D-02 0.179D-01 Coeff: 0.227D-01-0.328D-01-0.677D-01-0.817D-01-0.303D-01 0.214D+00 Coeff: 0.430D+00 0.524D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.29D-09 MaxDP=8.74D-07 DE=-8.73D-11 OVMax= 3.88D-06 SCF Done: E(RB3LYP) = -4819.79969570 A.U. after 24 cycles NFock= 24 Conv=0.43D-08 -V/T= 2.0167 KE= 4.740402967725D+03 PE=-4.865902324473D+04 EE= 2.045344009505D+04 Leave Link 502 at Tue Apr 1 03:06:32 2025, MaxMem= 4026531840 cpu: 10390.7 elap: 578.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 03:06:32 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74489 LenP2D= 214889. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 03:06:33 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 03:06:33 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 03:07:51 2025, MaxMem= 4026531840 cpu: 1410.9 elap: 78.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.59285968D+01 1.64221380D+00-7.28706516D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000316742 0.001706630 -0.001110593 2 1 0.001013889 -0.000236929 -0.000165847 3 6 0.000622308 -0.000408885 0.000967759 4 1 -0.000263400 0.000653223 -0.000162869 5 6 0.000014301 0.000134826 -0.000155055 6 1 -0.000100295 0.000010757 0.000365572 7 1 0.000007733 -0.000154118 -0.000009155 8 6 -0.000121756 0.000414038 0.001328791 9 7 -0.000557105 0.000088910 0.000176999 10 6 -0.000144133 -0.001699755 0.000992693 11 1 -0.000091362 -0.000059665 -0.000025256 12 7 -0.000372107 0.000562719 -0.001613599 13 6 0.001055858 0.000031262 -0.000084511 14 1 0.000096375 -0.000033056 0.000058300 15 6 -0.001006583 -0.000555489 -0.000716813 16 8 0.000254664 0.000129857 0.000475523 17 7 0.000073040 -0.000107781 0.000026729 18 1 0.000005343 -0.000111537 -0.000039798 19 6 0.000388991 0.000310159 0.000207148 20 1 0.000083205 -0.000075604 -0.000176896 21 6 -0.000429191 -0.000261819 0.000618675 22 1 0.000123069 -0.000019987 -0.000142261 23 1 0.000027378 0.000054379 -0.000082814 24 16 -0.000314646 0.000019362 0.000274511 25 6 -0.000288049 0.001582305 -0.000416731 26 8 0.000201734 -0.000317171 0.000534648 27 7 0.000578539 -0.000431057 0.000453959 28 1 0.000233425 0.000248380 -0.000116668 29 6 0.000595199 0.000048802 -0.000947232 30 1 0.000079032 -0.000181681 0.000023958 31 6 -0.000119985 0.000261165 0.000570394 32 1 0.000024590 0.000048091 -0.000048591 33 1 -0.000084392 -0.000135209 -0.000031266 34 16 -0.000389487 -0.000116110 0.000119608 35 6 -0.000979565 0.000120625 0.000763469 36 8 0.000355999 0.000630012 -0.001167225 37 7 -0.000176433 0.000039328 -0.000312055 38 1 0.000161341 -0.000093788 0.000109460 39 6 0.000285508 -0.000282912 -0.000367692 40 1 -0.000092170 -0.000345126 -0.000002774 41 6 -0.000200818 0.000119072 -0.000085884 42 1 0.000257597 -0.000211457 0.000169210 43 1 -0.000046870 0.000158590 0.000044222 44 6 0.000081928 0.000167038 0.000394424 45 7 -0.000709906 0.000454135 0.000408176 46 6 0.001213359 0.000678714 0.000236136 47 1 0.000020040 0.000013446 -0.000010344 48 7 -0.000264546 -0.001015439 -0.000460162 49 6 -0.000403113 -0.000463798 -0.000259848 50 1 0.000130717 0.000026968 0.000036796 51 6 -0.000976313 0.001767110 -0.000731255 52 8 0.000181916 -0.000561523 0.000758890 53 26 -0.000091983 0.000247133 -0.000614672 54 6 -0.000082800 -0.000066698 -0.000685546 55 6 0.000258322 -0.000499474 -0.000457259 56 6 0.000208404 -0.000507355 0.000546623 57 6 0.000034031 0.000256220 0.000051791 58 7 -0.000280547 0.000077883 0.000229730 59 6 0.000319532 -0.000303634 0.000542614 60 6 -0.000288825 0.000626513 -0.000374809 61 6 0.000539836 0.000008234 0.000711159 62 6 -0.000186431 0.000214716 0.000472838 63 6 -0.001331975 0.000130904 0.000566692 64 6 0.000743295 -0.000421632 -0.000114336 65 6 -0.000692508 -0.000112928 0.000851237 66 6 0.002313690 0.001589196 0.000554070 67 8 -0.000355979 -0.000408096 -0.000434526 68 8 0.000567745 -0.001435378 -0.000971156 69 7 0.000350339 -0.000651144 0.000462408 70 6 -0.000619852 0.000228048 -0.000178244 71 6 0.000448411 0.000065940 -0.000439939 72 6 -0.000076353 0.000149263 0.000022828 73 6 -0.000216593 0.000950618 -0.000223979 74 6 -0.000079456 0.000038387 -0.000035197 75 6 0.000118742 0.000193334 -0.000405890 76 6 -0.000075261 -0.000251065 0.000018297 77 7 0.000202981 -0.000293796 0.000084889 78 6 0.000137799 0.000235397 -0.000379413 79 6 -0.000057151 -0.000347713 0.000455330 80 6 0.000149967 0.000088710 -0.000097964 81 6 -0.000288529 -0.000113505 -0.000605500 82 6 0.000042617 -0.000010021 0.000105923 83 6 0.000351189 -0.000075350 0.000328110 84 6 -0.000055648 -0.000004443 0.000053241 85 7 0.000077920 0.000627678 -0.000147324 86 6 0.000083269 -0.000285352 -0.000020296 87 6 -0.000206288 -0.000145969 0.000372859 88 6 -0.000642266 0.000294496 -0.000516959 89 6 0.000350345 -0.000433909 0.000144050 90 6 0.000036702 -0.000098395 0.000128361 91 6 0.000367309 -0.000105167 0.000066607 92 6 -0.000918540 0.000066957 0.000625130 93 6 0.001930574 0.000253178 -0.001848545 94 8 -0.000928460 0.000439014 0.000610381 95 8 -0.000648569 -0.000674337 0.000431863 96 1 -0.000052374 0.000027603 -0.000013422 97 1 0.000015458 0.000039483 -0.000032761 98 1 0.000079907 -0.000076001 -0.000016390 99 1 -0.000062695 0.000055159 -0.000089400 100 1 0.000038907 0.000049790 -0.000138236 101 1 -0.000161440 -0.000060207 -0.000148732 102 1 -0.000003893 -0.000044245 -0.000012805 103 1 0.000006292 -0.000042010 -0.000001104 104 1 -0.000005514 0.000087841 -0.000000429 105 1 -0.000242998 0.000197919 0.000093396 106 1 -0.000347151 0.000066960 0.000090222 107 1 -0.000022487 0.000342010 -0.000252313 108 1 0.000076666 -0.000000291 0.000212798 109 1 0.000066480 0.000227441 0.000027773 110 1 0.000005070 0.000025799 0.000033843 111 1 0.000093009 0.000057979 0.000152588 112 1 -0.000119689 0.000019163 -0.000091661 113 1 0.000021949 -0.000049001 0.000039081 114 1 -0.000083048 -0.000058991 -0.000055293 115 1 -0.000029458 0.000080507 0.000089989 116 1 0.000006238 -0.000371349 -0.000148768 117 1 -0.000396178 -0.000218445 -0.000207066 118 1 0.000308032 -0.000048952 -0.000085900 119 1 0.000066739 -0.000138351 0.000016429 120 1 -0.000241566 -0.000250417 -0.000196072 121 1 0.000060605 0.000506150 -0.000254453 122 1 -0.000000640 -0.000162401 0.000002068 123 1 -0.000006717 0.000128791 0.000066784 124 1 -0.000020539 -0.000112695 -0.000050152 125 1 0.000064524 0.000024322 0.000324189 126 1 -0.000203919 0.000046941 0.000075051 127 1 0.000012183 0.000142844 0.000192092 128 6 0.000289279 -0.000885666 -0.000115428 129 8 -0.000758777 0.000312609 -0.000195145 130 6 0.000200874 0.000522894 -0.000096840 131 1 0.000032339 -0.000189862 0.000186447 132 1 -0.000321331 0.000042444 -0.000001807 133 1 -0.000075151 -0.000132230 0.000053141 134 7 0.000741974 0.000007758 0.000237077 135 1 0.000053364 -0.000232208 -0.000137347 136 1 -0.000271513 0.000317751 -0.000246151 137 6 0.000391173 -0.000098920 -0.000261809 138 8 0.000133705 -0.000099705 -0.000010960 139 6 -0.000133135 -0.000153280 0.000028565 140 1 0.000038957 0.000047809 -0.000029092 141 1 0.000001050 -0.000033791 0.000045296 142 1 0.000051625 0.000056082 0.000014781 143 7 0.000275984 -0.000137713 0.000212916 144 1 -0.000492572 -0.000374461 0.000167298 145 1 -0.000119036 -0.000014749 -0.000108880 146 6 -0.000015173 -0.000623044 0.000364770 147 8 -0.000267673 0.000291271 -0.000318979 148 6 -0.000317323 0.000714330 -0.000263701 149 1 0.000212493 -0.000365747 -0.000058569 150 1 0.000025458 -0.000306308 -0.000088323 151 1 0.000007028 -0.000151433 0.000120913 152 7 -0.000103344 -0.000939800 0.000944675 153 1 0.000379250 -0.000306092 -0.000927154 154 1 -0.000108398 0.000102248 0.000304632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313690 RMS 0.000442740 Leave Link 716 at Tue Apr 1 03:07:51 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005429264 RMS 0.000565357 Search for a local minimum. Step number 22 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56536D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -1.95D-04 DEPred=-6.37D-04 R= 3.06D-01 Trust test= 3.06D-01 RLast= 7.80D-01 DXMaxT set to 1.41D-01 ITU= 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 ITU= -1 0 Eigenvalues --- 0.00053 0.00230 0.00235 0.00250 0.00251 Eigenvalues --- 0.00265 0.00267 0.00286 0.00298 0.00343 Eigenvalues --- 0.00369 0.00402 0.00461 0.00478 0.00510 Eigenvalues --- 0.00531 0.00533 0.00620 0.00651 0.00749 Eigenvalues --- 0.00773 0.00778 0.00784 0.00789 0.00814 Eigenvalues --- 0.00874 0.00945 0.00951 0.00957 0.01045 Eigenvalues --- 0.01070 0.01082 0.01096 0.01134 0.01147 Eigenvalues --- 0.01237 0.01297 0.01316 0.01335 0.01351 Eigenvalues --- 0.01377 0.01382 0.01395 0.01419 0.01423 Eigenvalues --- 0.01464 0.01493 0.01527 0.01541 0.01563 Eigenvalues --- 0.01584 0.01607 0.01611 0.01653 0.01671 Eigenvalues --- 0.01744 0.01807 0.01840 0.01878 0.01891 Eigenvalues --- 0.01896 0.01923 0.01936 0.01947 0.01958 Eigenvalues --- 0.01993 0.02006 0.02017 0.02029 0.02030 Eigenvalues --- 0.02039 0.02063 0.02083 0.02105 0.02114 Eigenvalues --- 0.02131 0.02169 0.02177 0.02192 0.02204 Eigenvalues --- 0.02210 0.02215 0.02226 0.02258 0.02286 Eigenvalues --- 0.02338 0.02381 0.02458 0.02498 0.02567 Eigenvalues --- 0.02688 0.02724 0.02842 0.03020 0.03199 Eigenvalues --- 0.03353 0.03630 0.03709 0.03749 0.03762 Eigenvalues --- 0.04094 0.04166 0.04201 0.04359 0.04400 Eigenvalues --- 0.04573 0.04643 0.04745 0.04804 0.04855 Eigenvalues --- 0.05018 0.05047 0.05140 0.05262 0.05273 Eigenvalues --- 0.05370 0.05375 0.05399 0.05407 0.05451 Eigenvalues --- 0.05497 0.05560 0.05590 0.05640 0.05649 Eigenvalues --- 0.05698 0.05737 0.05788 0.05926 0.05975 Eigenvalues --- 0.06158 0.06180 0.06338 0.06475 0.06633 Eigenvalues --- 0.06850 0.06854 0.07055 0.07083 0.07094 Eigenvalues --- 0.07107 0.07112 0.07175 0.07184 0.07192 Eigenvalues --- 0.07196 0.07228 0.07286 0.07307 0.07421 Eigenvalues --- 0.07487 0.07535 0.07908 0.08557 0.09150 Eigenvalues --- 0.09173 0.09313 0.09500 0.09537 0.09597 Eigenvalues --- 0.09685 0.09700 0.09777 0.10454 0.11011 Eigenvalues --- 0.11303 0.11692 0.11978 0.12377 0.12735 Eigenvalues --- 0.12747 0.12971 0.13068 0.13202 0.13343 Eigenvalues --- 0.13395 0.14111 0.14195 0.14574 0.14958 Eigenvalues --- 0.15667 0.15716 0.15827 0.15890 0.15947 Eigenvalues --- 0.15962 0.15976 0.15986 0.15990 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16005 Eigenvalues --- 0.16006 0.16009 0.16015 0.16023 0.16037 Eigenvalues --- 0.16062 0.16071 0.16109 0.16255 0.16390 Eigenvalues --- 0.16739 0.17105 0.17191 0.17324 0.17849 Eigenvalues --- 0.17969 0.18891 0.18954 0.19186 0.19325 Eigenvalues --- 0.19430 0.19581 0.19838 0.20080 0.20485 Eigenvalues --- 0.20913 0.21149 0.21279 0.21742 0.21793 Eigenvalues --- 0.22003 0.22052 0.22427 0.22542 0.22716 Eigenvalues --- 0.22865 0.22897 0.23143 0.23167 0.23252 Eigenvalues --- 0.23547 0.23651 0.23676 0.23771 0.23799 Eigenvalues --- 0.23817 0.23840 0.23893 0.23995 0.24367 Eigenvalues --- 0.24418 0.24467 0.24662 0.24702 0.24791 Eigenvalues --- 0.24865 0.24909 0.24922 0.24933 0.24947 Eigenvalues --- 0.24970 0.24978 0.24988 0.24990 0.24993 Eigenvalues --- 0.24994 0.24996 0.24996 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.25000 0.25029 0.25055 Eigenvalues --- 0.25105 0.25194 0.25392 0.26039 0.26257 Eigenvalues --- 0.26791 0.27083 0.27429 0.27709 0.27879 Eigenvalues --- 0.28143 0.28206 0.28348 0.28493 0.28624 Eigenvalues --- 0.28714 0.29024 0.29203 0.29739 0.30333 Eigenvalues --- 0.30550 0.30586 0.30841 0.31358 0.31398 Eigenvalues --- 0.31785 0.32331 0.32421 0.32474 0.32542 Eigenvalues --- 0.32645 0.32845 0.32899 0.33196 0.33693 Eigenvalues --- 0.33842 0.33878 0.33898 0.33910 0.33936 Eigenvalues --- 0.33942 0.33953 0.33960 0.33981 0.33989 Eigenvalues --- 0.33993 0.34062 0.34067 0.34121 0.34133 Eigenvalues --- 0.34147 0.34182 0.34190 0.34194 0.34196 Eigenvalues --- 0.34208 0.34215 0.34230 0.34256 0.34261 Eigenvalues --- 0.34276 0.34282 0.34291 0.34323 0.34329 Eigenvalues --- 0.34374 0.34393 0.34409 0.34420 0.34425 Eigenvalues --- 0.34427 0.34435 0.34476 0.34485 0.34488 Eigenvalues --- 0.34499 0.34506 0.34516 0.34519 0.34531 Eigenvalues --- 0.34582 0.34594 0.34614 0.34624 0.34740 Eigenvalues --- 0.34823 0.34857 0.35355 0.35517 0.35651 Eigenvalues --- 0.35714 0.35762 0.36054 0.36102 0.36128 Eigenvalues --- 0.36194 0.36274 0.36418 0.36531 0.36693 Eigenvalues --- 0.37556 0.37649 0.38478 0.38742 0.38812 Eigenvalues --- 0.39540 0.39601 0.40414 0.41434 0.42015 Eigenvalues --- 0.42054 0.42891 0.43023 0.43364 0.44543 Eigenvalues --- 0.44641 0.44829 0.44967 0.45152 0.45300 Eigenvalues --- 0.45398 0.45466 0.45638 0.45928 0.45992 Eigenvalues --- 0.46029 0.46193 0.46356 0.46944 0.47480 Eigenvalues --- 0.47795 0.48480 0.48547 0.48773 0.48863 Eigenvalues --- 0.48953 0.49081 0.49773 0.50524 0.50714 Eigenvalues --- 0.51097 0.51308 0.51426 0.51868 0.52430 Eigenvalues --- 0.52938 0.53169 0.53825 0.55552 0.58109 Eigenvalues --- 0.60662 0.61969 0.76650 0.79234 0.80999 Eigenvalues --- 0.83015 0.87069 0.90641 0.91109 0.92091 Eigenvalues --- 0.92966 0.93446 0.93558 0.94953 1.37955 Eigenvalues --- 3.66160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 RFO step: Lambda=-1.20805487D-03. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -1.95D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8866045848D-02 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 6.30D-04 Info= 0 Equed=N FErr= 1.47D-13 BErr= 4.97D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.98569 0.07183 0.49158 -0.39023 -0.15887 Iteration 1 RMS(Cart)= 0.04162363 RMS(Int)= 0.00047249 Iteration 2 RMS(Cart)= 0.00084341 RMS(Int)= 0.00007323 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00007323 ITry= 1 IFail=0 DXMaxC= 3.88D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94282 0.00059 -0.00010 0.00111 0.00101 1.94383 R2 2.76516 0.00088 -0.00068 0.00202 0.00134 2.76649 R3 2.59025 0.00046 -0.00057 0.00041 -0.00016 2.59009 R4 2.06841 0.00027 0.00003 0.00039 0.00042 2.06883 R5 2.94512 0.00125 -0.00117 0.00200 0.00083 2.94595 R6 2.90033 -0.00043 0.00034 -0.00138 -0.00104 2.89929 R7 2.07614 -0.00013 0.00006 -0.00065 -0.00059 2.07555 R8 2.06749 -0.00006 0.00005 0.00008 0.00012 2.06761 R9 2.82827 0.00093 -0.00052 0.00168 0.00116 2.82943 R10 2.62203 0.00038 -0.00036 0.00074 0.00035 2.62237 R11 2.60720 -0.00028 0.00025 -0.00052 -0.00028 2.60692 R12 2.50691 0.00086 -0.00045 0.00111 0.00064 2.50755 R13 2.03946 0.00005 -0.00014 0.00022 0.00008 2.03955 R14 2.58942 -0.00115 0.00081 -0.00186 -0.00103 2.58840 R15 2.59444 0.00068 -0.00048 0.00124 0.00078 2.59522 R16 3.74417 0.00022 -0.00009 0.00312 0.00302 3.74719 R17 2.03782 -0.00001 0.00010 -0.00033 -0.00023 2.03759 R18 2.31464 0.00036 -0.00039 0.00047 0.00008 2.31472 R19 2.58177 0.00049 0.00080 0.00079 0.00159 2.58336 R20 1.91521 -0.00002 -0.00006 0.00001 -0.00005 1.91515 R21 2.76384 -0.00054 0.00036 -0.00135 -0.00099 2.76285 R22 2.60006 -0.00056 0.00020 -0.00136 -0.00116 2.59890 R23 2.06845 0.00001 -0.00003 -0.00023 -0.00026 2.06819 R24 2.91301 -0.00032 0.00036 -0.00191 -0.00155 2.91147 R25 2.91200 -0.00046 -0.00095 0.00280 0.00185 2.91385 R26 2.07008 -0.00007 0.00005 -0.00006 -0.00001 2.07007 R27 2.06550 0.00007 -0.00009 0.00009 0.00000 2.06551 R28 3.46752 -0.00070 -0.00004 0.00099 0.00095 3.46847 R29 3.56578 0.00041 0.00007 0.00127 0.00133 3.56711 R30 2.33250 -0.00053 -0.00013 -0.00044 -0.00057 2.33193 R31 2.54158 0.00067 -0.00024 0.00094 0.00070 2.54227 R32 1.90884 0.00031 -0.00021 0.00068 0.00046 1.90931 R33 2.74009 -0.00029 -0.00007 -0.00037 -0.00044 2.73966 R34 2.58456 0.00012 0.00017 0.00085 0.00102 2.58558 R35 2.06940 -0.00011 -0.00003 -0.00030 -0.00032 2.06908 R36 2.91445 -0.00072 0.00060 -0.00186 -0.00125 2.91320 R37 2.91572 -0.00041 0.00020 -0.00174 -0.00155 2.91417 R38 2.06808 -0.00002 0.00002 0.00022 0.00024 2.06832 R39 2.06458 0.00010 -0.00011 0.00020 0.00009 2.06467 R40 3.48457 0.00001 0.00024 -0.00159 -0.00136 3.48321 R41 3.56186 0.00007 0.00009 -0.00066 -0.00057 3.56129 R42 2.33953 0.00026 0.00042 -0.00052 -0.00010 2.33943 R43 2.55319 0.00058 -0.00053 0.00151 0.00098 2.55417 R44 1.93023 0.00006 -0.00002 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-0.00005 -0.00470 -0.00628 -0.01099 -0.85818 D445 -1.82459 0.00018 0.03408 0.02620 0.06027 -1.76432 D446 0.29308 -0.00016 0.03533 0.02285 0.05818 0.35126 D447 2.40361 0.00012 0.03376 0.02723 0.06099 2.46460 D448 1.30687 0.00023 0.02981 0.01972 0.04953 1.35640 D449 -2.85864 -0.00011 0.03106 0.01637 0.04743 -2.81121 D450 -0.74811 0.00018 0.02949 0.02075 0.05025 -0.69786 Item Value Threshold Converged? Maximum Force 0.005429 0.002500 NO RMS Force 0.000565 0.001667 YES Maximum Displacement 0.388155 0.010000 NO RMS Displacement 0.041588 0.006667 NO Predicted change in Energy=-6.639404D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 03:07:52 2025, MaxMem= 4026531840 cpu: 7.0 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.462526 6.362919 18.144838 2 1 0 21.856455 5.412913 18.164545 3 6 0 21.236962 6.924680 19.477782 4 1 0 20.161592 6.983389 19.674422 5 6 0 21.892873 5.992688 20.541472 6 1 0 22.983761 6.078796 20.447205 7 1 0 21.613167 6.373582 21.528289 8 6 0 21.476115 4.566197 20.359098 9 7 0 21.967053 3.834253 19.287208 10 6 0 21.307464 2.684549 19.349597 11 1 0 21.467057 1.866215 18.664245 12 7 0 20.424062 2.599466 20.392907 13 6 0 20.539501 3.809414 21.032237 14 1 0 19.954088 4.050195 21.905123 15 6 0 21.773616 8.351879 19.648065 16 8 0 21.392698 9.075990 20.559623 17 7 0 13.039739 2.954397 26.371338 18 1 0 13.522348 2.827514 27.253428 19 6 0 13.870104 2.792219 25.178967 20 1 0 14.153732 3.770439 24.778424 21 6 0 15.129929 1.984006 25.544111 22 1 0 14.836323 1.029527 25.994383 23 1 0 15.696727 1.755468 24.637910 24 16 0 16.260132 2.819659 26.724429 25 6 0 13.156838 2.062841 24.022745 26 8 0 13.497253 2.322303 22.865351 27 7 0 12.305211 3.611834 20.137224 28 1 0 13.093290 4.210908 20.339391 29 6 0 12.357959 2.803094 18.935154 30 1 0 11.487363 3.028014 18.310412 31 6 0 13.663616 3.049595 18.153469 32 1 0 14.518118 2.722843 18.754305 33 1 0 13.633650 2.447398 17.242328 34 16 0 13.916426 4.828517 17.742318 35 6 0 12.269378 1.289690 19.217763 36 8 0 11.777983 0.533769 18.369418 37 7 0 12.817743 0.866907 20.378537 38 1 0 13.065677 1.537039 21.108205 39 6 0 12.836818 -0.553479 20.735256 40 1 0 12.970388 -1.111428 19.804543 41 6 0 13.989399 -0.899569 21.694530 42 1 0 13.868487 -0.341401 22.625964 43 1 0 13.880328 -1.963325 21.943702 44 6 0 15.350038 -0.655420 21.120470 45 7 0 15.893538 -1.479688 20.151423 46 6 0 17.085390 -0.960857 19.923145 47 1 0 17.801264 -1.378336 19.231353 48 7 0 17.386095 0.147096 20.700231 49 6 0 16.260012 0.336752 21.449000 50 1 0 16.162420 1.151801 22.147501 51 6 0 11.455504 -0.890524 21.334991 52 8 0 11.208708 -0.855648 22.545470 53 26 0 19.002790 1.240990 20.650853 54 6 0 20.721351 -1.084772 18.839800 55 6 0 20.299296 0.059147 23.523339 56 6 0 17.230657 3.624365 22.423885 57 6 0 17.704368 2.519539 17.739540 58 7 0 20.245789 -0.185417 21.083612 59 6 0 20.880696 -1.062299 20.215203 60 6 0 21.734907 -1.991396 20.943472 61 6 0 21.609674 -1.665091 22.269663 62 6 0 20.687176 -0.546048 22.341849 63 6 0 22.272855 -2.320366 23.441345 64 6 0 22.579593 -3.055251 20.308749 65 6 0 23.991705 -2.573123 19.867799 66 6 0 25.119161 -2.803090 20.900286 67 8 0 26.240391 -2.317722 20.592184 68 8 0 24.898777 -3.468337 21.949612 69 7 0 18.790929 1.747043 22.608411 70 6 0 19.410950 1.126507 23.653721 71 6 0 19.025887 1.718633 24.915771 72 6 0 18.144432 2.732010 24.610912 73 6 0 18.010793 2.734830 23.159302 74 6 0 19.529998 1.272171 26.257891 75 6 0 17.448571 3.683867 25.539557 76 6 0 18.397948 4.524893 26.405683 77 7 0 17.713558 2.800555 20.168723 78 6 0 17.099992 3.658377 21.036893 79 6 0 16.279254 4.614547 20.323093 80 6 0 16.418389 4.316110 18.985743 81 6 0 17.315332 3.165849 18.921788 82 6 0 15.457683 5.682749 20.986917 83 6 0 15.794530 4.976789 17.790088 84 6 0 16.115779 6.472907 17.642410 85 7 0 19.164174 0.781490 18.671670 86 6 0 18.545063 1.427959 17.622872 87 6 0 18.922271 0.811905 16.358062 88 6 0 19.781260 -0.210441 16.658588 89 6 0 19.912921 -0.201537 18.114791 90 6 0 18.425396 1.252455 15.013234 91 6 0 20.470274 -1.186129 15.752071 92 6 0 19.886011 -2.628440 15.787517 93 6 0 20.934829 -3.717224 16.193563 94 8 0 21.851667 -3.363058 16.983534 95 8 0 20.725646 -4.854091 15.707391 96 1 0 17.338330 1.124523 14.919166 97 1 0 18.642360 2.312362 14.821833 98 1 0 18.892740 0.670381 14.213516 99 1 0 14.878016 5.271134 21.824334 100 1 0 16.086223 6.485603 21.396735 101 1 0 14.753761 6.139123 20.286544 102 1 0 19.662687 0.185117 26.291623 103 1 0 20.504625 1.720737 26.497688 104 1 0 18.829651 1.540476 27.053609 105 1 0 22.539268 -1.587796 24.213704 106 1 0 21.612113 -3.063435 23.913498 107 1 0 23.191568 -2.825866 23.116921 108 1 0 19.074563 -2.691109 16.525728 109 1 0 19.442692 -2.901062 14.823854 110 1 0 15.762625 7.050916 18.501115 111 1 0 17.197754 6.621240 17.557976 112 1 0 15.644687 6.880725 16.740149 113 1 0 19.010233 3.899067 27.061317 114 1 0 19.073615 5.088276 25.753316 115 1 0 17.839459 5.235406 27.025925 116 1 0 24.268760 -3.107910 18.951415 117 1 0 23.983828 -1.511277 19.596312 118 1 0 20.443817 -0.800660 14.725579 119 1 0 21.523992 -1.266876 16.042100 120 1 0 22.723549 -3.879644 21.012934 121 1 0 22.073068 -3.447951 19.419665 122 1 0 17.305975 2.908309 16.809160 123 1 0 16.667842 4.369870 22.973942 124 1 0 20.733661 -0.339201 24.433098 125 1 0 21.254922 -1.848742 18.269460 126 1 0 16.142957 4.477446 16.884045 127 1 0 16.825498 4.373210 24.965035 128 6 0 20.585719 6.645965 17.130105 129 8 0 19.788744 7.580767 17.176064 130 6 0 20.690193 5.711416 15.930025 131 1 0 21.681969 5.780624 15.466885 132 1 0 20.546183 4.669164 16.237575 133 1 0 19.931771 5.989674 15.196084 134 7 0 22.769150 8.704639 18.780127 135 1 0 22.893626 8.154422 17.942376 136 1 0 23.061270 9.671174 18.780147 137 6 0 11.979548 3.830404 26.371987 138 8 0 11.540694 4.337532 25.349290 139 6 0 11.348368 4.092362 27.733722 140 1 0 10.352253 3.636977 27.756472 141 1 0 11.931407 3.700388 28.573144 142 1 0 11.217934 5.171119 27.856684 143 7 0 12.280914 1.102676 24.370173 144 1 0 11.856521 0.485663 23.668677 145 1 0 12.041173 0.979352 25.342787 146 6 0 11.135336 3.774849 20.827780 147 8 0 10.122633 3.142215 20.540589 148 6 0 11.184616 4.762484 21.980829 149 1 0 11.272258 4.228641 22.932543 150 1 0 12.019400 5.467195 21.905545 151 1 0 10.243779 5.320020 21.995397 152 7 0 10.510312 -1.171347 20.399832 153 1 0 10.707425 -0.854983 19.449233 154 1 0 9.548888 -1.140661 20.716359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243332 0.0160907 0.0152529 Leave Link 202 at Tue Apr 1 03:07:52 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18654.5272930146 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 03:07:52 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74542 LenP2D= 215094. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.27D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1283 1289 1303 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 03:07:55 2025, MaxMem= 4026531840 cpu: 62.4 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 03:07:55 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.009001 -0.002873 0.005967 Rot= 1.000000 -0.000118 -0.000185 -0.000187 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92725609534 Leave Link 401 at Tue Apr 1 03:08:06 2025, MaxMem= 4026531840 cpu: 186.4 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.78142477336 DIIS: error= 3.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.78142477336 IErMin= 1 ErrMin= 3.48D-03 ErrMax= 3.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 1.02D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.935 Goal= None Shift= 0.000 GapD= 0.935 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.32D-04 MaxDP=1.77D-02 OVMax= 4.63D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.32D-04 CP: 1.00D+00 E= -4819.79842065482 Delta-E= -0.016995881455 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79842065482 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 1.02D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.627D-01 0.937D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.620D-01 0.938D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=8.71D-02 DE=-1.70D-02 OVMax= 2.33D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.82D-04 CP: 9.99D-01 5.56D-01 E= -4819.70876146791 Delta-E= 0.089659186906 Rises=F Damp=F DIIS: error= 1.07D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79842065482 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-01 BMatP= 1.27D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.937D+00 0.632D-01 Coeff: 0.000D+00 0.937D+00 0.632D-01 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=6.64D-02 DE= 8.97D-02 OVMax= 1.51D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.87D-05 CP: 1.00D+00 7.17D-01 4.96D-01 E= -4819.78458938339 Delta-E= -0.075827915480 Rises=F Damp=F DIIS: error= 4.38D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79842065482 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 4.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 1.27D-03 IDIUse=3 WtCom= 1.31D-01 WtEn= 8.69D-01 Coeff-Com: -0.428D-01 0.813D+00 0.204D-01 0.210D+00 Coeff-En: 0.000D+00 0.812D+00 0.000D+00 0.188D+00 Coeff: -0.563D-02 0.812D+00 0.267D-02 0.191D+00 Gap= 0.020 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=2.62D-02 DE=-7.58D-02 OVMax= 1.22D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.87D-05 CP: 1.00D+00 8.93D-01 3.17D-01 -1.91D-01 E= -4819.79082280564 Delta-E= -0.006233422253 Rises=F Damp=F DIIS: error= 3.70D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79842065482 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 3.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 1.27D-03 IDIUse=3 WtCom= 1.41D-01 WtEn= 8.59D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.455D-01 0.652D+00-0.707D-01 0.219D+00 0.245D+00 Coeff-En: 0.000D+00 0.761D+00 0.000D+00 0.125D+00 0.113D+00 Coeff: -0.642D-02 0.746D+00-0.998D-02 0.139D+00 0.132D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=2.86D-02 DE=-6.23D-03 OVMax= 1.11D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 9.38D-01 1.38D-01 5.57D-01 1.64D-01 E= -4819.79845854393 Delta-E= -0.007635738290 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4819.79845854393 IErMin= 6 ErrMin= 1.05D-03 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 EnCoef did 3 forward-backward iterations Coeff-Com: -0.397D-01 0.531D+00-0.301D-01 0.694D-01 0.202D+00 0.267D+00 Coeff-En: 0.000D+00 0.479D+00 0.000D+00 0.000D+00 0.140D+00 0.381D+00 Coeff: -0.393D-01 0.531D+00-0.298D-01 0.686D-01 0.202D+00 0.268D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=5.89D-05 MaxDP=9.13D-03 DE=-7.64D-03 OVMax= 5.92D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 1.01D+00 1.09D-01 3.45D-02 3.57D-01 CP: -1.55D-01 E= -4819.79966463665 Delta-E= -0.001206092718 Rises=F Damp=F DIIS: error= 4.95D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.79966463665 IErMin= 7 ErrMin= 4.95D-04 ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 Coeff-Com: -0.175D-01 0.206D+00 0.106D-01-0.512D-01 0.676D-01 0.369D+00 Coeff-Com: 0.416D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.223D+00 Coeff-En: 0.777D+00 Coeff: -0.174D-01 0.205D+00 0.105D-01-0.509D-01 0.673D-01 0.368D+00 Coeff: 0.418D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=4.30D-03 DE=-1.21D-03 OVMax= 2.53D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 4.43D-06 CP: 1.00D+00 1.01D+00 9.21D-02 2.04D-01 2.24D-01 CP: 5.05D-01 4.25D-01 E= -4819.79983557979 Delta-E= -0.000170943138 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79983557979 IErMin= 8 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 1.47D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: -0.538D-02 0.573D-01-0.272D-02-0.102D-01 0.442D-01 0.129D+00 Coeff-Com: 0.297D+00 0.491D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.230D+00 0.770D+00 Coeff: -0.537D-02 0.571D-01-0.271D-02-0.102D-01 0.441D-01 0.129D+00 Coeff: 0.297D+00 0.491D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.65D-06 MaxDP=9.57D-04 DE=-1.71D-04 OVMax= 4.69D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.01D+00 9.43D-02 1.70D-01 2.87D-01 CP: 4.24D-01 5.32D-01 6.62D-01 E= -4819.79985981766 Delta-E= -0.000024237874 Rises=F Damp=F DIIS: error= 9.07D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.79985981766 IErMin= 9 ErrMin= 9.07D-05 ErrMax= 9.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-06 BMatP= 2.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.720D-02-0.255D-02 0.133D-01 0.155D-01 0.421D-02 Coeff-Com: 0.148D+00 0.340D+00 0.475D+00 Coeff: -0.106D-02 0.720D-02-0.255D-02 0.133D-01 0.155D-01 0.421D-02 Coeff: 0.148D+00 0.340D+00 0.475D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=6.15D-04 DE=-2.42D-05 OVMax= 2.84D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.01D+00 1.01D-01 1.83D-01 2.77D-01 CP: 4.06D-01 5.65D-01 8.52D-01 7.59D-01 E= -4819.79986532118 Delta-E= -0.000005503520 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.79986532118 IErMin=10 ErrMin= 3.52D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-07 BMatP= 6.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-04-0.349D-02-0.278D-02 0.115D-01 0.853D-02-0.228D-01 Coeff-Com: 0.662D-01 0.154D+00 0.330D+00 0.459D+00 Coeff: 0.419D-04-0.349D-02-0.278D-02 0.115D-01 0.853D-02-0.228D-01 Coeff: 0.662D-01 0.154D+00 0.330D+00 0.459D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=2.70D-04 DE=-5.50D-06 OVMax= 1.46D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 7.19D-07 CP: 1.00D+00 1.01D+00 1.02D-01 1.73D-01 2.93D-01 CP: 3.79D-01 5.92D-01 8.84D-01 1.03D+00 9.66D-01 E= -4819.79986675099 Delta-E= -0.000001429806 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.79986675099 IErMin=11 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 9.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-03-0.636D-02-0.155D-03 0.206D-02-0.192D-03-0.160D-01 Coeff-Com: 0.115D-01 0.212D-01 0.121D+00 0.369D+00 0.497D+00 Coeff: 0.435D-03-0.636D-02-0.155D-03 0.206D-02-0.192D-03-0.160D-01 Coeff: 0.115D-01 0.212D-01 0.121D+00 0.369D+00 0.497D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=1.72D-04 DE=-1.43D-06 OVMax= 6.31D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 1.00D+00 1.01D+00 1.00D-01 1.72D-01 2.92D-01 CP: 3.89D-01 6.05D-01 9.37D-01 1.20D+00 1.32D+00 CP: 9.98D-01 E= -4819.79986696936 Delta-E= -0.000000218373 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.79986696936 IErMin=12 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-03-0.450D-02 0.545D-03-0.275D-03-0.137D-02-0.917D-02 Coeff-Com: -0.413D-02-0.113D-01 0.140D-01 0.215D+00 0.323D+00 0.478D+00 Coeff: 0.352D-03-0.450D-02 0.545D-03-0.275D-03-0.137D-02-0.917D-02 Coeff: -0.413D-02-0.113D-01 0.140D-01 0.215D+00 0.323D+00 0.478D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.44D-07 MaxDP=1.10D-04 DE=-2.18D-07 OVMax= 4.99D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 1.01D+00 1.00D-01 1.73D-01 2.91D-01 CP: 3.93D-01 6.14D-01 9.86D-01 1.32D+00 1.55D+00 CP: 1.29D+00 9.96D-01 E= -4819.79986709235 Delta-E= -0.000000122986 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.79986709235 IErMin=13 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-04 0.835D-03 0.353D-03-0.986D-03 0.553D-03 0.529D-03 Coeff-Com: -0.187D-01-0.356D-01-0.131D+00-0.549D-01-0.133D+00 0.529D+00 Coeff-Com: 0.843D+00 Coeff: 0.149D-04 0.835D-03 0.353D-03-0.986D-03 0.553D-03 0.529D-03 Coeff: -0.187D-01-0.356D-01-0.131D+00-0.549D-01-0.133D+00 0.529D+00 Coeff: 0.843D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=2.32D-04 DE=-1.23D-07 OVMax= 1.04D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 1.01D+00 1.00D-01 1.73D-01 2.95D-01 CP: 3.98D-01 6.32D-01 1.08D+00 1.59D+00 2.08D+00 CP: 1.75D+00 2.02D+00 1.21D+00 E= -4819.79986726475 Delta-E= -0.000000172404 Rises=F Damp=F DIIS: error= 9.50D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.79986726475 IErMin=14 ErrMin= 9.50D-06 ErrMax= 9.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03 0.357D-02-0.235D-03 0.612D-03 0.221D-02 0.325D-02 Coeff-Com: -0.175D-01-0.287D-01-0.155D+00-0.160D+00-0.354D+00 0.237D+00 Coeff-Com: 0.927D+00 0.541D+00 Coeff: -0.192D-03 0.357D-02-0.235D-03 0.612D-03 0.221D-02 0.325D-02 Coeff: -0.175D-01-0.287D-01-0.155D+00-0.160D+00-0.354D+00 0.237D+00 Coeff: 0.927D+00 0.541D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.24D-07 MaxDP=2.02D-04 DE=-1.72D-07 OVMax= 8.44D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.01D+00 1.01D-01 1.74D-01 2.97D-01 CP: 3.97D-01 6.48D-01 1.16D+00 1.79D+00 2.53D+00 CP: 2.16D+00 2.58D+00 2.01D+00 1.01D+00 E= -4819.79986741726 Delta-E= -0.000000152508 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.79986741726 IErMin=15 ErrMin= 2.26D-06 ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-09 BMatP= 6.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.186D-02-0.194D-03 0.274D-03 0.108D-02 0.242D-02 Coeff-Com: -0.560D-02-0.675D-02-0.502D-01-0.809D-01-0.166D+00 0.557D-02 Coeff-Com: 0.320D+00 0.283D+00 0.696D+00 Coeff: -0.115D-03 0.186D-02-0.194D-03 0.274D-03 0.108D-02 0.242D-02 Coeff: -0.560D-02-0.675D-02-0.502D-01-0.809D-01-0.166D+00 0.557D-02 Coeff: 0.320D+00 0.283D+00 0.696D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=7.26D-05 DE=-1.53D-07 OVMax= 3.83D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 6.41D-08 CP: 1.00D+00 1.01D+00 1.01D-01 1.74D-01 2.97D-01 CP: 3.98D-01 6.54D-01 1.20D+00 1.88D+00 2.72D+00 CP: 2.33D+00 2.94D+00 2.35D+00 1.40D+00 1.23D+00 E= -4819.79986743976 Delta-E= -0.000000022497 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.79986743976 IErMin=16 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 4.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-04-0.164D-04 0.345D-04-0.279D-03-0.263D-03 0.119D-02 Coeff-Com: 0.261D-02 0.715D-02 0.311D-01-0.122D-01 0.865D-02-0.102D+00 Coeff-Com: -0.136D+00-0.144D-01 0.606D+00 0.608D+00 Coeff: -0.122D-04-0.164D-04 0.345D-04-0.279D-03-0.263D-03 0.119D-02 Coeff: 0.261D-02 0.715D-02 0.311D-01-0.122D-01 0.865D-02-0.102D+00 Coeff: -0.136D+00-0.144D-01 0.606D+00 0.608D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=5.76D-05 DE=-2.25D-08 OVMax= 3.21D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 9.08D-08 CP: 1.00D+00 1.01D+00 1.01D-01 1.75D-01 2.97D-01 CP: 4.00D-01 6.59D-01 1.22D+00 1.95D+00 2.87D+00 CP: 2.47D+00 3.00D+00 2.70D+00 1.72D+00 1.81D+00 CP: 9.58D-01 E= -4819.79986745254 Delta-E= -0.000000012784 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.79986745254 IErMin=16 ErrMin= 1.37D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-04-0.727D-03 0.714D-04-0.276D-03-0.429D-03-0.172D-03 Coeff-Com: 0.368D-02 0.753D-02 0.445D-01 0.138D-01 0.704D-01-0.712D-01 Coeff-Com: -0.213D+00-0.125D+00 0.211D+00 0.465D+00 0.595D+00 Coeff: 0.350D-04-0.727D-03 0.714D-04-0.276D-03-0.429D-03-0.172D-03 Coeff: 0.368D-02 0.753D-02 0.445D-01 0.138D-01 0.704D-01-0.712D-01 Coeff: -0.213D+00-0.125D+00 0.211D+00 0.465D+00 0.595D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=3.09D-05 DE=-1.28D-08 OVMax= 1.55D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 3.84D-08 CP: 1.00D+00 1.01D+00 1.01D-01 1.74D-01 2.97D-01 CP: 4.00D-01 6.62D-01 1.23D+00 1.99D+00 2.94D+00 CP: 2.54D+00 3.00D+00 2.89D+00 1.92D+00 2.13D+00 CP: 1.44D+00 1.52D+00 E= -4819.79986745676 Delta-E= -0.000000004224 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.79986745676 IErMin=18 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-04-0.688D-03 0.174D-04 0.718D-04-0.137D-03-0.120D-02 Coeff-Com: 0.181D-02 0.278D-02 0.251D-01 0.175D-01 0.627D-01-0.119D-01 Coeff-Com: -0.125D+00-0.121D+00-0.145D+00 0.814D-01 0.576D+00 0.638D+00 Coeff: 0.399D-04-0.688D-03 0.174D-04 0.718D-04-0.137D-03-0.120D-02 Coeff: 0.181D-02 0.278D-02 0.251D-01 0.175D-01 0.627D-01-0.119D-01 Coeff: -0.125D+00-0.121D+00-0.145D+00 0.814D-01 0.576D+00 0.638D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=4.28D-05 DE=-4.22D-09 OVMax= 1.58D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 2.67D-08 CP: 1.00D+00 1.01D+00 1.01D-01 1.74D-01 2.97D-01 CP: 4.00D-01 6.64D-01 1.25D+00 2.02D+00 3.00D+00 CP: 2.61D+00 3.00D+00 3.00D+00 2.14D+00 2.49D+00 CP: 1.79D+00 2.15D+00 1.01D+00 E= -4819.79986746010 Delta-E= -0.000000003340 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.79986746010 IErMin=19 ErrMin= 3.00D-07 ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.222D-03-0.263D-04 0.195D-03 0.131D-03-0.913D-03 Coeff-Com: -0.347D-03-0.161D-02-0.269D-02 0.104D-01 0.193D-01 0.304D-01 Coeff-Com: 0.971D-02-0.518D-01-0.215D+00-0.182D+00 0.193D+00 0.490D+00 Coeff-Com: 0.702D+00 Coeff: 0.175D-04-0.222D-03-0.263D-04 0.195D-03 0.131D-03-0.913D-03 Coeff: -0.347D-03-0.161D-02-0.269D-02 0.104D-01 0.193D-01 0.304D-01 Coeff: 0.971D-02-0.518D-01-0.215D+00-0.182D+00 0.193D+00 0.490D+00 Coeff: 0.702D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.33D-08 MaxDP=2.32D-05 DE=-3.34D-09 OVMax= 8.35D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.01D+00 1.01D-01 1.74D-01 2.97D-01 CP: 4.00D-01 6.65D-01 1.25D+00 2.04D+00 3.00D+00 CP: 2.65D+00 3.00D+00 3.00D+00 2.26D+00 2.73D+00 CP: 2.10D+00 2.50D+00 1.35D+00 2.15D+00 E= -4819.79986746116 Delta-E= -0.000000001055 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79986746116 IErMin=19 ErrMin= 3.00D-07 ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 1.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-06 0.645D-04-0.123D-04 0.763D-04 0.103D-03-0.172D-03 Coeff-Com: -0.848D-03-0.210D-02-0.123D-01 0.467D-02-0.897D-02 0.276D-01 Coeff-Com: 0.548D-01-0.217D-02-0.105D+00-0.196D+00-0.567D-01 0.925D-01 Coeff-Com: 0.601D+00 0.603D+00 Coeff: 0.648D-06 0.645D-04-0.123D-04 0.763D-04 0.103D-03-0.172D-03 Coeff: -0.848D-03-0.210D-02-0.123D-01 0.467D-02-0.897D-02 0.276D-01 Coeff: 0.548D-01-0.217D-02-0.105D+00-0.196D+00-0.567D-01 0.925D-01 Coeff: 0.601D+00 0.603D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.82D-08 MaxDP=1.10D-05 DE=-1.06D-09 OVMax= 5.23D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.79986745941 Delta-E= 0.000000001750 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79986746116 IErMin=18 ErrMin= 3.00D-07 ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-05 0.100D-03 0.260D-04 0.382D-04 0.711D-04-0.419D-03 Coeff-Com: -0.866D-03-0.867D-02 0.240D-02-0.128D-01 0.998D-02 0.372D-01 Coeff-Com: 0.902D-02-0.111D-01-0.104D+00-0.708D-01-0.688D-01 0.304D+00 Coeff-Com: 0.438D+00 0.477D+00 Coeff: -0.403D-05 0.100D-03 0.260D-04 0.382D-04 0.711D-04-0.419D-03 Coeff: -0.866D-03-0.867D-02 0.240D-02-0.128D-01 0.998D-02 0.372D-01 Coeff: 0.902D-02-0.111D-01-0.104D+00-0.708D-01-0.688D-01 0.304D+00 Coeff: 0.438D+00 0.477D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=2.59D-06 DE= 1.75D-09 OVMax= 1.18D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 E= -4819.79986746207 Delta-E= -0.000000002659 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.79986746207 IErMin=17 ErrMin= 3.00D-07 ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.915D-05 0.748D-05-0.157D-05-0.151D-04 0.155D-03 0.346D-03 Coeff-Com: -0.111D-02 0.255D-02-0.351D-02-0.519D-02 0.170D-02 0.228D-02 Coeff-Com: 0.418D-01 0.995D-03-0.133D-01-0.113D+00-0.236D-01 0.688D-01 Coeff-Com: 0.250D+00 0.792D+00 Coeff: 0.915D-05 0.748D-05-0.157D-05-0.151D-04 0.155D-03 0.346D-03 Coeff: -0.111D-02 0.255D-02-0.351D-02-0.519D-02 0.170D-02 0.228D-02 Coeff: 0.418D-01 0.995D-03-0.133D-01-0.113D+00-0.236D-01 0.688D-01 Coeff: 0.250D+00 0.792D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.50D-09 MaxDP=2.25D-06 DE=-2.66D-09 OVMax= 5.48D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 8.39D-09 CP: 1.00D+00 1.30D+00 E= -4819.79986746135 Delta-E= 0.000000000717 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.79986746207 IErMin=20 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 7.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04-0.497D-05-0.345D-04 0.256D-03 0.487D-03 0.126D-02 Coeff-Com: 0.131D-02 0.174D-03-0.690D-02-0.824D-02-0.603D-03 0.384D-01 Coeff-Com: 0.284D-01 0.101D-01-0.754D-01-0.993D-01-0.618D-01 0.281D-01 Coeff-Com: 0.626D+00 0.518D+00 Coeff: -0.106D-04-0.497D-05-0.345D-04 0.256D-03 0.487D-03 0.126D-02 Coeff: 0.131D-02 0.174D-03-0.690D-02-0.824D-02-0.603D-03 0.384D-01 Coeff: 0.284D-01 0.101D-01-0.754D-01-0.993D-01-0.618D-01 0.281D-01 Coeff: 0.626D+00 0.518D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=1.00D-06 DE= 7.17D-10 OVMax= 2.62D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 2.56D-09 CP: 1.00D+00 1.50D+00 1.36D+00 E= -4819.79986746166 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 3.42D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.79986746207 IErMin=20 ErrMin= 3.42D-08 ErrMax= 3.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-04-0.449D-04 0.168D-03 0.289D-03 0.173D-02-0.988D-05 Coeff-Com: 0.171D-02-0.357D-02-0.812D-02-0.131D-02 0.126D-01 0.223D-01 Coeff-Com: 0.157D-01-0.865D-02-0.706D-01-0.834D-01-0.100D+00 0.160D+00 Coeff-Com: 0.378D+00 0.683D+00 Coeff: -0.154D-04-0.449D-04 0.168D-03 0.289D-03 0.173D-02-0.988D-05 Coeff: 0.171D-02-0.357D-02-0.812D-02-0.131D-02 0.126D-01 0.223D-01 Coeff: 0.157D-01-0.865D-02-0.706D-01-0.834D-01-0.100D+00 0.160D+00 Coeff: 0.378D+00 0.683D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.74D-09 MaxDP=9.00D-07 DE=-3.09D-10 OVMax= 2.20D-06 SCF Done: E(RB3LYP) = -4819.79986746 A.U. after 24 cycles NFock= 24 Conv=0.37D-08 -V/T= 2.0168 KE= 4.740384729404D+03 PE=-4.867739760541D+04 EE= 2.046268571553D+04 Leave Link 502 at Tue Apr 1 03:17:39 2025, MaxMem= 4026531840 cpu: 10299.3 elap: 573.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 03:17:39 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74542 LenP2D= 215094. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 03:17:40 2025, MaxMem= 4026531840 cpu: 13.6 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 03:17:40 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 03:18:59 2025, MaxMem= 4026531840 cpu: 1416.3 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61056881D+01 1.59134033D+00-7.26783016D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000187090 0.001626478 -0.000713002 2 1 0.000571495 -0.000237909 -0.000301156 3 6 0.000157177 -0.000375119 0.000468376 4 1 -0.000198898 0.000357446 -0.000338486 5 6 -0.000166179 -0.000083661 -0.000164947 6 1 0.000135545 0.000035861 0.000306951 7 1 0.000003979 -0.000042698 -0.000065448 8 6 -0.000132403 0.000048318 0.000456466 9 7 0.000120666 -0.000207088 0.000219427 10 6 -0.000240109 -0.000732510 0.000636189 11 1 -0.000091118 0.000084495 -0.000053368 12 7 -0.000190884 0.000479067 -0.000716194 13 6 0.000192658 0.000027773 -0.000232179 14 1 -0.000161787 -0.000009018 0.000082809 15 6 -0.000200294 -0.000824163 0.000476646 16 8 0.000036378 0.000246198 0.000025758 17 7 -0.000666864 0.000082890 -0.000199612 18 1 0.000093224 -0.000118283 -0.000125384 19 6 0.000085601 0.000223582 0.000308834 20 1 -0.000166842 0.000021294 -0.000288881 21 6 0.000378737 0.000272908 -0.000412112 22 1 0.000252430 0.000073200 0.000103914 23 1 0.000279769 -0.000001383 -0.000063391 24 16 -0.000308294 -0.000599936 0.000463925 25 6 0.000846478 -0.000365411 0.000670967 26 8 -0.000082909 0.000779989 0.000513957 27 7 -0.000275181 0.000496491 0.000007004 28 1 -0.000009054 0.000087271 0.000006534 29 6 0.000728081 -0.000087947 -0.000446402 30 1 0.000162648 -0.000083444 -0.000113649 31 6 -0.000384615 0.000121142 0.000358656 32 1 -0.000160543 0.000046106 -0.000033947 33 1 -0.000012771 -0.000089986 -0.000031430 34 16 -0.000478182 -0.000236138 0.000033264 35 6 -0.000697032 -0.000950540 -0.000711905 36 8 -0.000198577 -0.000045983 0.001033300 37 7 -0.000767534 -0.000998482 -0.000009441 38 1 0.000399412 -0.000012500 0.000061102 39 6 0.000624981 -0.000432955 -0.000316451 40 1 -0.000111101 -0.000056186 0.000001710 41 6 0.000148729 -0.000399101 0.000014987 42 1 -0.000126763 -0.000052036 0.000014662 43 1 0.000085070 -0.000022024 0.000134830 44 6 0.000317187 -0.000007686 -0.000089411 45 7 -0.000611396 -0.000118200 -0.000201089 46 6 0.000310660 0.000360673 0.000875621 47 1 0.000095888 0.000047544 -0.000123387 48 7 -0.000120325 -0.000534102 -0.000601908 49 6 -0.000129805 0.000036445 0.000376524 50 1 -0.000031140 -0.000084170 -0.000073891 51 6 -0.000489998 0.004243798 -0.000885093 52 8 -0.000480355 -0.001823506 -0.000334506 53 26 -0.000136653 0.000287963 -0.000147364 54 6 -0.000026175 0.000413763 -0.000289133 55 6 0.000306689 -0.000228585 -0.000168162 56 6 0.000273502 -0.000227657 0.000389394 57 6 -0.000048558 0.000347882 0.000204843 58 7 0.000164371 -0.000378146 -0.000303384 59 6 0.000211030 0.000266771 0.000399633 60 6 -0.000244285 -0.000128198 0.000293843 61 6 0.000062671 0.000320589 -0.000741853 62 6 -0.000429638 -0.000236275 0.000498907 63 6 0.000804078 -0.000024193 -0.000268973 64 6 0.000314399 0.000308584 -0.000308634 65 6 -0.000196855 0.000085876 0.000206074 66 6 0.000695388 -0.000006731 0.000564979 67 8 -0.000154074 -0.000067711 0.000113407 68 8 -0.001074552 0.000530491 -0.000321153 69 7 0.000342610 -0.000564912 0.000333842 70 6 -0.000416140 0.000529921 -0.000193639 71 6 0.000131833 -0.000212381 -0.000001249 72 6 -0.000328566 0.000098573 -0.000229157 73 6 0.000042938 0.000609746 -0.000001127 74 6 -0.000114554 -0.000045241 0.000050558 75 6 0.000253728 -0.000064210 -0.000305019 76 6 -0.000162305 0.000115560 0.000367169 77 7 0.000297126 0.000090568 0.000307521 78 6 -0.000063085 -0.000122313 -0.000401110 79 6 0.000318099 0.000005257 0.000517350 80 6 0.000147816 -0.000268285 -0.000315575 81 6 -0.000070466 0.000270789 -0.000402004 82 6 -0.000024004 0.000115913 0.000050103 83 6 0.000069563 -0.000033518 0.000315792 84 6 0.000211001 0.000267559 0.000005840 85 7 -0.000156146 0.000617125 0.000099847 86 6 0.000046156 -0.000571891 0.000140054 87 6 -0.000187985 -0.000021489 0.000287133 88 6 -0.000622958 0.000370677 -0.000729055 89 6 0.000295521 -0.000497911 0.000290985 90 6 0.000072105 -0.000095087 0.000004292 91 6 0.000456930 0.000084444 0.000089488 92 6 -0.000365318 0.000232885 0.000163939 93 6 0.000636564 -0.001478521 -0.000125803 94 8 -0.000213844 0.000370713 -0.000119324 95 8 -0.000221102 0.000637470 0.000013372 96 1 -0.000013417 0.000031172 -0.000013825 97 1 0.000004720 0.000012556 -0.000022263 98 1 0.000050359 -0.000066865 0.000019606 99 1 0.000029488 -0.000082831 -0.000043862 100 1 -0.000014020 0.000038662 -0.000067537 101 1 -0.000066852 -0.000130834 0.000044230 102 1 -0.000035592 -0.000019273 0.000028553 103 1 0.000029730 -0.000050891 -0.000002456 104 1 0.000083877 -0.000097904 -0.000038864 105 1 0.000092582 -0.000133637 0.000010486 106 1 0.000195258 0.000011691 -0.000143204 107 1 -0.000055140 -0.000342574 0.000145101 108 1 0.000107469 -0.000109167 0.000026459 109 1 -0.000005488 0.000156507 0.000003391 110 1 0.000037560 -0.000088171 -0.000122827 111 1 0.000243248 -0.000116323 -0.000020395 112 1 -0.000052914 -0.000018374 -0.000015624 113 1 -0.000090273 0.000140680 -0.000082538 114 1 -0.000031225 0.000000576 -0.000053796 115 1 0.000039291 0.000066817 0.000054724 116 1 0.000004865 -0.000290304 -0.000067903 117 1 -0.000088110 -0.000006391 0.000155878 118 1 0.000075158 0.000010650 -0.000023114 119 1 -0.000040716 -0.000135220 -0.000147046 120 1 -0.000077690 0.000001512 0.000108096 121 1 0.000053348 -0.000308450 0.000054601 122 1 -0.000093008 0.000036060 -0.000090363 123 1 -0.000021603 0.000107891 0.000061773 124 1 -0.000154989 0.000024579 0.000052342 125 1 -0.000129700 -0.000018133 0.000117519 126 1 0.000047496 -0.000001035 -0.000082013 127 1 0.000052019 -0.000085326 -0.000185795 128 6 -0.000990690 -0.001148910 0.000361229 129 8 -0.000129256 0.000350620 -0.000184279 130 6 0.000599538 0.000605699 -0.000185428 131 1 0.000006313 -0.000224813 0.000097848 132 1 -0.000345881 0.000055598 0.000072154 133 1 -0.000053981 -0.000082232 0.000061004 134 7 0.000451108 0.000468917 -0.000142721 135 1 -0.000109003 -0.000216341 -0.000166252 136 1 -0.000028453 0.000168400 -0.000109585 137 6 0.000637204 0.000372002 0.000603229 138 8 -0.000231510 -0.000350723 -0.000038692 139 6 -0.000124539 -0.000137465 -0.000022178 140 1 0.000012620 0.000030180 -0.000016694 141 1 -0.000013371 -0.000047053 0.000011065 142 1 0.000042553 0.000028614 0.000026102 143 7 -0.000399887 0.001267572 0.000571157 144 1 0.000857855 -0.001010999 0.000268019 145 1 -0.000088224 0.000099618 -0.000111584 146 6 0.000890631 -0.000218988 0.000785155 147 8 -0.000657801 0.000000291 -0.000509238 148 6 -0.000627665 0.000013635 -0.000568981 149 1 0.000269231 0.000718558 -0.000581779 150 1 0.000047243 -0.000318116 0.000206223 151 1 0.000006377 0.000007835 0.000126449 152 7 0.000637967 -0.000855218 -0.000440048 153 1 -0.000121895 -0.000192132 -0.000010185 154 1 -0.000131998 0.000205134 -0.000103714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004243798 RMS 0.000405148 Leave Link 716 at Tue Apr 1 03:18:59 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005711580 RMS 0.000861242 Search for a local minimum. Step number 23 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .86124D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -1.72D-04 DEPred=-6.64D-04 R= 2.59D-01 Trust test= 2.59D-01 RLast= 3.60D-01 DXMaxT set to 1.41D-01 ITU= 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 ITU= -1 -1 0 Eigenvalues --- 0.00059 0.00229 0.00238 0.00251 0.00257 Eigenvalues --- 0.00266 0.00267 0.00286 0.00298 0.00343 Eigenvalues --- 0.00370 0.00422 0.00461 0.00481 0.00509 Eigenvalues --- 0.00533 0.00552 0.00583 0.00645 0.00729 Eigenvalues --- 0.00765 0.00776 0.00779 0.00787 0.00811 Eigenvalues --- 0.00897 0.00945 0.00950 0.00956 0.01072 Eigenvalues --- 0.01073 0.01088 0.01098 0.01136 0.01190 Eigenvalues --- 0.01273 0.01297 0.01323 0.01339 0.01370 Eigenvalues --- 0.01379 0.01392 0.01406 0.01420 0.01424 Eigenvalues --- 0.01457 0.01490 0.01514 0.01535 0.01563 Eigenvalues --- 0.01574 0.01606 0.01618 0.01664 0.01715 Eigenvalues --- 0.01751 0.01808 0.01848 0.01870 0.01881 Eigenvalues --- 0.01896 0.01920 0.01934 0.01950 0.01959 Eigenvalues --- 0.01988 0.02005 0.02016 0.02029 0.02039 Eigenvalues --- 0.02041 0.02065 0.02083 0.02097 0.02108 Eigenvalues --- 0.02132 0.02170 0.02179 0.02191 0.02200 Eigenvalues --- 0.02208 0.02215 0.02225 0.02274 0.02291 Eigenvalues --- 0.02350 0.02383 0.02443 0.02503 0.02597 Eigenvalues --- 0.02726 0.02749 0.02919 0.03037 0.03205 Eigenvalues --- 0.03352 0.03628 0.03658 0.03759 0.03780 Eigenvalues --- 0.04109 0.04196 0.04233 0.04358 0.04403 Eigenvalues --- 0.04590 0.04688 0.04751 0.04807 0.04886 Eigenvalues --- 0.05032 0.05063 0.05131 0.05259 0.05325 Eigenvalues --- 0.05369 0.05378 0.05403 0.05434 0.05451 Eigenvalues --- 0.05520 0.05546 0.05567 0.05627 0.05652 Eigenvalues --- 0.05676 0.05735 0.05815 0.05883 0.05997 Eigenvalues --- 0.06161 0.06212 0.06349 0.06447 0.06652 Eigenvalues --- 0.06850 0.06870 0.07020 0.07091 0.07113 Eigenvalues --- 0.07116 0.07118 0.07186 0.07189 0.07193 Eigenvalues --- 0.07197 0.07224 0.07271 0.07379 0.07431 Eigenvalues --- 0.07497 0.07537 0.07927 0.08576 0.09120 Eigenvalues --- 0.09169 0.09415 0.09520 0.09548 0.09565 Eigenvalues --- 0.09648 0.09767 0.09826 0.10396 0.11009 Eigenvalues --- 0.11295 0.11665 0.12033 0.12364 0.12730 Eigenvalues --- 0.12802 0.12989 0.13047 0.13180 0.13302 Eigenvalues --- 0.13435 0.14149 0.14208 0.14577 0.15052 Eigenvalues --- 0.15669 0.15713 0.15820 0.15890 0.15943 Eigenvalues --- 0.15962 0.15974 0.15984 0.15992 0.15994 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16006 Eigenvalues --- 0.16006 0.16009 0.16013 0.16025 0.16048 Eigenvalues --- 0.16064 0.16074 0.16111 0.16257 0.16414 Eigenvalues --- 0.16753 0.17078 0.17182 0.17354 0.17836 Eigenvalues --- 0.17965 0.18872 0.18948 0.19163 0.19385 Eigenvalues --- 0.19422 0.19627 0.19829 0.20111 0.20485 Eigenvalues --- 0.20862 0.21131 0.21268 0.21759 0.21800 Eigenvalues --- 0.21995 0.22049 0.22448 0.22562 0.22712 Eigenvalues --- 0.22820 0.22890 0.23129 0.23243 0.23278 Eigenvalues --- 0.23607 0.23644 0.23689 0.23779 0.23801 Eigenvalues --- 0.23816 0.23841 0.23901 0.24004 0.24356 Eigenvalues --- 0.24386 0.24464 0.24638 0.24686 0.24808 Eigenvalues --- 0.24838 0.24917 0.24920 0.24931 0.24943 Eigenvalues --- 0.24966 0.24975 0.24989 0.24991 0.24993 Eigenvalues --- 0.24994 0.24995 0.24997 0.24998 0.24998 Eigenvalues --- 0.24999 0.25000 0.25001 0.25037 0.25059 Eigenvalues --- 0.25148 0.25253 0.25756 0.26155 0.26241 Eigenvalues --- 0.26786 0.26977 0.27500 0.27744 0.27878 Eigenvalues --- 0.28179 0.28277 0.28478 0.28581 0.28699 Eigenvalues --- 0.28734 0.28977 0.29449 0.29780 0.30337 Eigenvalues --- 0.30557 0.30586 0.30831 0.31347 0.31397 Eigenvalues --- 0.31746 0.32326 0.32421 0.32478 0.32541 Eigenvalues --- 0.32647 0.32880 0.32933 0.33240 0.33723 Eigenvalues --- 0.33847 0.33876 0.33892 0.33909 0.33930 Eigenvalues --- 0.33937 0.33952 0.33961 0.33981 0.33993 Eigenvalues --- 0.34001 0.34060 0.34069 0.34116 0.34133 Eigenvalues --- 0.34146 0.34180 0.34187 0.34194 0.34196 Eigenvalues --- 0.34206 0.34216 0.34230 0.34253 0.34261 Eigenvalues --- 0.34274 0.34282 0.34291 0.34323 0.34331 Eigenvalues --- 0.34374 0.34392 0.34409 0.34420 0.34425 Eigenvalues --- 0.34429 0.34439 0.34477 0.34480 0.34488 Eigenvalues --- 0.34498 0.34505 0.34517 0.34524 0.34532 Eigenvalues --- 0.34589 0.34596 0.34614 0.34643 0.34751 Eigenvalues --- 0.34835 0.34864 0.35397 0.35517 0.35650 Eigenvalues --- 0.35715 0.35755 0.35917 0.36061 0.36110 Eigenvalues --- 0.36128 0.36274 0.36404 0.36509 0.36672 Eigenvalues --- 0.37527 0.37690 0.38563 0.38745 0.38785 Eigenvalues --- 0.39537 0.39744 0.40466 0.41683 0.41821 Eigenvalues --- 0.42303 0.42893 0.43107 0.44204 0.44567 Eigenvalues --- 0.44633 0.44853 0.45063 0.45150 0.45301 Eigenvalues --- 0.45352 0.45467 0.45628 0.45964 0.45971 Eigenvalues --- 0.46040 0.46186 0.46443 0.46993 0.47479 Eigenvalues --- 0.47760 0.48322 0.48562 0.48643 0.48914 Eigenvalues --- 0.48956 0.49065 0.50195 0.50602 0.50776 Eigenvalues --- 0.51119 0.51391 0.51517 0.52021 0.52852 Eigenvalues --- 0.53120 0.53343 0.53768 0.55620 0.58033 Eigenvalues --- 0.60561 0.61971 0.76663 0.79225 0.81015 Eigenvalues --- 0.83111 0.89508 0.91076 0.91701 0.92160 Eigenvalues --- 0.92945 0.93546 0.93714 1.00736 1.37994 Eigenvalues --- 3.68526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 RFO step: Lambda=-1.19021049D-03. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -1.72D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8470241055D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 5.08D-04 Info= 0 Equed=N FErr= 1.25D-13 BErr= 6.98D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.84743 -0.26752 0.59509 -0.27005 -0.07148 RFO-DIIS coefs: 0.16653 Iteration 1 RMS(Cart)= 0.03890381 RMS(Int)= 0.00044926 Iteration 2 RMS(Cart)= 0.00079897 RMS(Int)= 0.00004120 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00004120 ITry= 1 IFail=0 DXMaxC= 3.01D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94383 0.00043 -0.00038 0.00064 0.00026 1.94409 R2 2.76649 0.00033 -0.00036 0.00251 0.00215 2.76864 R3 2.59009 0.00033 0.00067 0.00115 0.00181 2.59190 R4 2.06883 0.00015 -0.00014 0.00082 0.00068 2.06951 R5 2.94595 0.00088 0.00049 0.00119 0.00168 2.94763 R6 2.89929 -0.00008 0.00045 -0.00070 -0.00025 2.89904 R7 2.07555 0.00011 0.00021 -0.00019 0.00002 2.07557 R8 2.06761 -0.00007 -0.00009 -0.00027 -0.00036 2.06725 R9 2.82943 0.00057 -0.00013 0.00123 0.00109 2.83053 R10 2.62237 0.00026 0.00002 0.00069 0.00071 2.62308 R11 2.60692 -0.00013 -0.00022 -0.00034 -0.00057 2.60635 R12 2.50755 0.00044 0.00017 0.00101 0.00119 2.50874 R13 2.03955 -0.00004 0.00003 0.00005 0.00009 2.03963 R14 2.58840 -0.00067 -0.00034 -0.00173 -0.00207 2.58632 R15 2.59522 0.00003 -0.00001 0.00051 0.00050 2.59572 R16 3.74719 -0.00015 -0.00140 0.00093 -0.00048 3.74672 R17 2.03759 0.00015 0.00016 0.00010 0.00026 2.03785 R18 2.31472 0.00015 0.00030 0.00022 0.00052 2.31525 R19 2.58336 0.00060 -0.00114 0.00123 0.00009 2.58345 R20 1.91515 -0.00005 0.00006 -0.00013 -0.00007 1.91508 R21 2.76285 0.00032 0.00014 -0.00016 -0.00002 2.76283 R22 2.59890 -0.00032 0.00043 -0.00094 -0.00051 2.59839 R23 2.06819 0.00008 0.00005 0.00012 0.00017 2.06835 R24 2.91147 -0.00071 0.00069 0.00035 0.00104 2.91250 R25 2.91385 -0.00232 -0.00042 0.00051 0.00009 2.91394 R26 2.07007 -0.00009 -0.00005 -0.00014 -0.00020 2.06987 R27 2.06551 0.00020 0.00003 0.00026 0.00029 2.06579 R28 3.46847 -0.00277 0.00003 -0.00038 -0.00036 3.46811 R29 3.56711 0.00025 0.00024 0.00054 0.00078 3.56789 R30 2.33193 -0.00034 -0.00007 -0.00035 -0.00042 2.33151 R31 2.54227 -0.00031 0.00020 0.00128 0.00148 2.54375 R32 1.90931 0.00005 0.00002 0.00048 0.00050 1.90981 R33 2.73966 0.00001 0.00039 0.00029 0.00069 2.74034 R34 2.58558 -0.00019 -0.00058 0.00021 -0.00037 2.58521 R35 2.06908 -0.00008 0.00015 -0.00027 -0.00012 2.06896 R36 2.91320 -0.00132 -0.00041 -0.00271 -0.00311 2.91009 R37 2.91417 0.00094 0.00081 -0.00066 0.00016 2.91432 R38 2.06832 -0.00016 -0.00016 -0.00016 -0.00032 2.06800 R39 2.06467 0.00008 0.00008 0.00024 0.00032 2.06499 R40 3.48321 0.00005 0.00025 -0.00080 -0.00053 3.48268 R41 3.56129 0.00045 0.00020 0.00041 0.00060 3.56190 R42 2.33943 -0.00060 -0.00017 -0.00045 -0.00062 2.33881 R43 2.55417 -0.00031 0.00005 0.00038 0.00044 2.55461 R44 1.92989 0.00013 0.00003 -0.00019 -0.00016 1.92974 R45 2.76773 -0.00111 0.00060 -0.00233 -0.00172 2.76601 R46 2.06610 0.00001 -0.00003 0.00013 0.00010 2.06620 R47 2.90823 0.00186 0.00044 0.00070 0.00115 2.90938 R48 2.91613 -0.00051 0.00048 -0.00097 -0.00050 2.91563 R49 2.06469 -0.00000 -0.00004 0.00018 0.00013 2.06482 R50 2.07488 0.00004 -0.00016 -0.00000 -0.00016 2.07472 R51 2.82859 0.00090 0.00045 0.00027 0.00072 2.82931 R52 2.61429 -0.00061 0.00027 -0.00066 -0.00039 2.61390 R53 2.61875 0.00189 -0.00013 0.00008 -0.00005 2.61870 R54 2.49401 -0.00053 -0.00006 0.00109 0.00102 2.49504 R55 2.03998 0.00012 0.00014 0.00010 0.00024 2.04022 R56 2.61974 -0.00062 -0.00003 -0.00202 -0.00205 2.61769 R57 2.58049 0.00159 0.00024 0.00069 0.00094 2.58143 R58 3.68993 0.00159 -0.00043 0.00365 0.00322 3.69315 R59 2.03682 -0.00011 -0.00003 0.00017 0.00014 2.03696 R60 2.33546 -0.00028 -0.00010 0.00011 0.00001 2.33547 R61 2.56806 0.00029 0.00028 0.00029 0.00056 2.56863 R62 3.66771 0.00065 0.00057 0.00297 0.00353 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-0.85818 -0.00015 0.00913 -0.00880 0.00033 -0.85785 D445 -1.76432 -0.00013 -0.05176 0.00983 -0.04194 -1.80626 D446 0.35126 -0.00047 -0.05204 0.00495 -0.04709 0.30417 D447 2.46460 -0.00035 -0.05192 0.00813 -0.04379 2.42082 D448 1.35640 0.00055 -0.04377 0.02025 -0.02352 1.33288 D449 -2.81121 0.00021 -0.04405 0.01537 -0.02867 -2.83988 D450 -0.69786 0.00034 -0.04393 0.01856 -0.02537 -0.72323 Item Value Threshold Converged? Maximum Force 0.005712 0.002500 NO RMS Force 0.000861 0.001667 YES Maximum Displacement 0.300579 0.010000 NO RMS Displacement 0.038940 0.006667 NO Predicted change in Energy=-5.852435D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 03:19:00 2025, MaxMem= 4026531840 cpu: 11.0 elap: 0.7 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.467797 6.375539 18.116075 2 1 0 21.912891 5.448171 18.131571 3 6 0 21.232466 6.927531 19.452657 4 1 0 20.154616 6.976984 19.640058 5 6 0 21.889173 5.999737 20.520816 6 1 0 22.980321 6.087482 20.431057 7 1 0 21.607008 6.385416 21.504857 8 6 0 21.476135 4.570213 20.349316 9 7 0 21.977985 3.827226 19.289662 10 6 0 21.320306 2.676031 19.357806 11 1 0 21.485197 1.851853 18.680690 12 7 0 20.422808 2.603592 20.388523 13 6 0 20.534352 3.818285 21.020067 14 1 0 19.938419 4.066764 21.883799 15 6 0 21.751232 8.360498 19.628651 16 8 0 21.375510 9.070413 20.553805 17 7 0 13.049251 2.908852 26.427426 18 1 0 13.549720 2.781897 27.299453 19 6 0 13.865035 2.788473 25.220145 20 1 0 14.118347 3.779399 24.830419 21 6 0 15.148850 2.003355 25.553005 22 1 0 14.883879 1.036182 25.993590 23 1 0 15.706652 1.800469 24.635010 24 16 0 16.280592 2.845427 26.726976 25 6 0 13.150174 2.061114 24.063571 26 8 0 13.468298 2.342201 22.905122 27 7 0 12.310957 3.636100 20.114564 28 1 0 13.099966 4.236080 20.311685 29 6 0 12.359575 2.826097 18.912732 30 1 0 11.493462 3.056223 18.283781 31 6 0 13.668342 3.066100 18.137501 32 1 0 14.518729 2.735180 18.741575 33 1 0 13.639813 2.465591 17.224997 34 16 0 13.927630 4.845245 17.732664 35 6 0 12.258166 1.313799 19.197393 36 8 0 11.766685 0.559738 18.347921 37 7 0 12.815378 0.888064 20.353133 38 1 0 13.068218 1.555990 21.083024 39 6 0 12.829342 -0.531851 20.708222 40 1 0 12.962917 -1.089900 19.777509 41 6 0 13.976103 -0.884766 21.672945 42 1 0 13.851623 -0.329136 22.605510 43 1 0 13.862153 -1.948723 21.918668 44 6 0 15.341886 -0.644436 21.108582 45 7 0 15.892077 -1.475931 20.149833 46 6 0 17.088093 -0.961827 19.929658 47 1 0 17.808940 -1.384599 19.246092 48 7 0 17.381825 0.153480 20.696890 49 6 0 16.250054 0.349637 21.436254 50 1 0 16.148073 1.170547 22.127340 51 6 0 11.442029 -0.859183 21.298743 52 8 0 11.194715 -0.856818 22.509622 53 26 0 19.001772 1.245656 20.648662 54 6 0 20.723641 -1.082520 18.840088 55 6 0 20.291548 0.060175 23.523137 56 6 0 17.239875 3.637903 22.418904 57 6 0 17.706257 2.520368 17.736254 58 7 0 20.243710 -0.183679 21.083191 59 6 0 20.881230 -1.059590 20.216367 60 6 0 21.731630 -1.990563 20.946695 61 6 0 21.602033 -1.665517 22.272478 62 6 0 20.680253 -0.545964 22.343136 63 6 0 22.262983 -2.322277 23.444872 64 6 0 22.581813 -3.055555 20.320677 65 6 0 24.009731 -2.580467 19.925421 66 6 0 25.108442 -2.859123 20.978836 67 8 0 26.255966 -2.426669 20.689764 68 8 0 24.835741 -3.519302 22.018528 69 7 0 18.791946 1.754375 22.605461 70 6 0 19.408305 1.132699 23.651240 71 6 0 19.028203 1.730177 24.912161 72 6 0 18.152775 2.748569 24.605654 73 6 0 18.017681 2.748449 23.154736 74 6 0 19.529198 1.280970 26.254568 75 6 0 17.461089 3.706378 25.531188 76 6 0 18.411611 4.555989 26.387681 77 7 0 17.717710 2.806400 20.165107 78 6 0 17.106818 3.667353 21.031505 79 6 0 16.285919 4.621745 20.317007 80 6 0 16.425848 4.322084 18.979861 81 6 0 17.319728 3.169966 18.916944 82 6 0 15.460497 5.688098 20.978978 83 6 0 15.806599 4.985298 17.783753 84 6 0 16.138290 6.479148 17.634302 85 7 0 19.165554 0.783085 18.669853 86 6 0 18.545440 1.426860 17.621020 87 6 0 18.920156 0.808079 16.357080 88 6 0 19.782526 -0.211305 16.657663 89 6 0 19.914981 -0.201086 18.113906 90 6 0 18.421722 1.245116 15.011776 91 6 0 20.475060 -1.183532 15.749524 92 6 0 19.888299 -2.624495 15.773383 93 6 0 20.931563 -3.716390 16.186342 94 8 0 21.856371 -3.358064 16.964728 95 8 0 20.704879 -4.859222 15.722535 96 1 0 17.334089 1.120014 14.920134 97 1 0 18.641411 2.303683 14.815655 98 1 0 18.885965 0.658408 14.213560 99 1 0 14.877966 5.273721 21.813106 100 1 0 16.085992 6.491565 21.392193 101 1 0 14.758194 6.143516 20.276322 102 1 0 19.646413 0.192157 26.291264 103 1 0 20.510904 1.716031 26.490364 104 1 0 18.834988 1.561339 27.051304 105 1 0 22.542364 -1.588208 24.211414 106 1 0 21.595099 -3.053496 23.925151 107 1 0 23.173549 -2.842073 23.120152 108 1 0 19.066139 -2.690262 16.499145 109 1 0 19.459313 -2.892241 14.801758 110 1 0 15.788183 7.060522 18.491900 111 1 0 17.221716 6.619364 17.551618 112 1 0 15.670850 6.889027 16.730946 113 1 0 19.028869 3.936475 27.044452 114 1 0 19.082383 5.116947 25.728214 115 1 0 17.854073 5.269137 27.005958 116 1 0 24.301518 -3.086742 18.997373 117 1 0 24.022053 -1.509135 19.693737 118 1 0 20.454724 -0.791661 14.725202 119 1 0 21.527347 -1.269127 16.043306 120 1 0 22.701673 -3.885746 21.022665 121 1 0 22.094795 -3.439026 19.416810 122 1 0 17.306795 2.906715 16.805240 123 1 0 16.680595 4.387358 22.967686 124 1 0 20.722120 -0.339446 24.434143 125 1 0 21.255394 -1.849013 18.272022 126 1 0 16.152896 4.482988 16.878577 127 1 0 16.834037 4.390688 24.954807 128 6 0 20.555593 6.600085 17.116731 129 8 0 19.710104 7.491131 17.169603 130 6 0 20.690245 5.664682 15.920924 131 1 0 21.661281 5.797843 15.428793 132 1 0 20.624364 4.617789 16.238596 133 1 0 19.893983 5.884231 15.207440 134 7 0 22.720924 8.740319 18.742987 135 1 0 22.849123 8.192204 17.904293 136 1 0 22.998001 9.711336 18.745579 137 6 0 11.963971 3.752562 26.458581 138 8 0 11.490590 4.257419 25.450269 139 6 0 11.345343 3.971131 27.833888 140 1 0 10.367662 3.477917 27.865331 141 1 0 11.956049 3.589353 28.658286 142 1 0 11.176610 5.042346 27.974918 143 7 0 12.295520 1.080766 24.410643 144 1 0 11.878392 0.458787 23.708472 145 1 0 12.072049 0.941008 25.384797 146 6 0 11.143061 3.803733 20.806973 147 8 0 10.123838 3.183181 20.515559 148 6 0 11.197154 4.799573 21.952429 149 1 0 11.244831 4.270490 22.908978 150 1 0 12.058750 5.472341 21.893379 151 1 0 10.276540 5.390261 21.941166 152 7 0 10.505539 -1.150928 20.357756 153 1 0 10.703358 -0.829293 19.408931 154 1 0 9.542128 -1.129113 20.669555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0242347 0.0160618 0.0152461 Leave Link 202 at Tue Apr 1 03:19:00 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18640.3135874013 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 03:19:00 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74459 LenP2D= 214845. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.27D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1283 1289 1303 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 03:19:03 2025, MaxMem= 4026531840 cpu: 62.1 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 03:19:04 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.005137 0.014062 -0.006908 Rot= 1.000000 0.000124 0.000153 0.000367 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92824868479 Leave Link 401 at Tue Apr 1 03:19:14 2025, MaxMem= 4026531840 cpu: 186.5 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.78596843546 DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.78596843546 IErMin= 1 ErrMin= 2.05D-03 ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-03 BMatP= 8.00D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.935 Goal= None Shift= 0.000 GapD= 0.935 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.14D-04 MaxDP=1.61D-02 OVMax= 4.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 1.00D+00 E= -4819.79909801168 Delta-E= -0.013129576218 Rises=F Damp=F DIIS: error= 9.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79909801168 IErMin= 2 ErrMin= 9.65D-04 ErrMax= 9.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-04 BMatP= 8.00D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.65D-03 Coeff-Com: 0.329D-01 0.967D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.325D-01 0.967D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=6.14D-04 MaxDP=1.63D-01 DE=-1.31D-02 OVMax= 7.06D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 6.04D-04 CP: 9.98D-01 1.95D-02 E= -4819.15715621902 Delta-E= 0.641941792655 Rises=F Damp=F DIIS: error= 2.38D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79909801168 IErMin= 2 ErrMin= 9.65D-04 ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-01 BMatP= 7.85D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.982D+00 0.183D-01 Coeff: 0.000D+00 0.982D+00 0.183D-01 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=3.24D-04 MaxDP=7.90D-02 DE= 6.42D-01 OVMax= 3.94D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.40D-04 CP: 9.99D-01 2.58D-01 5.19D-01 E= -4819.62425565120 Delta-E= -0.467099432182 Rises=F Damp=F DIIS: error= 2.09D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79909801168 IErMin= 2 ErrMin= 9.65D-04 ErrMax= 2.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-01 BMatP= 7.85D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.953D+00 0.000D+00 0.471D-01 Coeff: 0.000D+00 0.953D+00 0.000D+00 0.471D-01 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=4.77D-02 DE=-4.67D-01 OVMax= 2.30D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 6.32D-01 2.21D-01 7.37D-01 E= -4819.77108311270 Delta-E= -0.146827461493 Rises=F Damp=F DIIS: error= 8.13D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79909801168 IErMin= 2 ErrMin= 9.65D-04 ErrMax= 8.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-02 BMatP= 7.85D-04 IDIUse=3 WtCom= 9.98D-02 WtEn= 9.00D-01 Coeff-Com: -0.483D-01 0.745D+00 0.134D-01-0.158D+00 0.448D+00 Coeff-En: 0.000D+00 0.872D+00 0.000D+00 0.000D+00 0.128D+00 Coeff: -0.483D-02 0.860D+00 0.134D-02-0.158D-01 0.160D+00 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=2.76D-02 DE=-1.47D-01 OVMax= 1.31D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 8.71D-06 CP: 1.00D+00 8.89D-01 7.68D-02 3.34D-01 1.36D+00 E= -4819.79848761463 Delta-E= -0.027404501929 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.79909801168 IErMin= 2 ErrMin= 9.65D-04 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 7.85D-04 IDIUse=3 WtCom= 2.08D-01 WtEn= 7.92D-01 Coeff-Com: -0.424D-01 0.584D+00 0.616D-02-0.680D-01 0.160D+00 0.360D+00 Coeff-En: 0.000D+00 0.570D+00 0.000D+00 0.000D+00 0.000D+00 0.430D+00 Coeff: -0.879D-02 0.573D+00 0.128D-02-0.141D-01 0.332D-01 0.415D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=1.06D-02 DE=-2.74D-02 OVMax= 6.37D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 3.15D-05 CP: 1.00D+00 1.03D+00 2.02D-02 1.31D-01 -6.09D-01 CP: -1.65D+00 E= -4819.79886214378 Delta-E= -0.000374529158 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -4819.79909801168 IErMin= 2 ErrMin= 9.65D-04 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 7.85D-04 IDIUse=3 WtCom= 2.31D-01 WtEn= 7.69D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.336D-01 0.430D+00 0.252D-02 0.725D-03-0.584D-01 0.529D+00 Coeff-Com: 0.130D+00 Coeff-En: 0.000D+00 0.494D+00 0.000D+00 0.000D+00 0.000D+00 0.391D+00 Coeff-En: 0.115D+00 Coeff: -0.777D-02 0.479D+00 0.583D-03 0.168D-03-0.135D-01 0.423D+00 Coeff: 0.118D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=5.67D-05 MaxDP=1.28D-02 DE=-3.75D-04 OVMax= 6.21D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 7.87D-06 CP: 1.00D+00 1.03D+00 1.61D-02 6.07D-02 1.33D+00 CP: 1.55D+00 -2.37D-01 E= -4819.79934382985 Delta-E= -0.000481686064 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.79934382985 IErMin= 2 ErrMin= 9.65D-04 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-04 BMatP= 7.85D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 EnCoef did 2 forward-backward iterations Coeff-Com: -0.171D-01 0.192D+00 0.340D-02-0.231D-01 0.785D-01 0.178D+00 Coeff-Com: 0.217D+00 0.372D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.244D+00 Coeff-En: 0.286D+00 0.470D+00 Coeff: -0.169D-01 0.189D+00 0.335D-02-0.228D-01 0.775D-01 0.179D+00 Coeff: 0.218D+00 0.373D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=7.71D-03 DE=-4.82D-04 OVMax= 3.22D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 4.11D-06 CP: 1.00D+00 9.92D-01 3.78D-02 1.87D-01 5.33D-01 CP: 2.70D-01 2.09D-01 3.29D-01 E= -4819.80006041680 Delta-E= -0.000716586954 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80006041680 IErMin= 9 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 7.85D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.773D-02 0.751D-01 0.313D-02-0.246D-01 0.777D-01 0.600D-01 Coeff-Com: 0.156D+00 0.332D+00 0.328D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.155D+00 0.845D+00 Coeff: -0.771D-02 0.749D-01 0.313D-02-0.245D-01 0.775D-01 0.598D-01 Coeff: 0.156D+00 0.331D+00 0.330D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=1.52D-03 DE=-7.17D-04 OVMax= 1.00D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.01D+00 2.95D-02 1.44D-01 7.64D-01 CP: 5.13D-01 1.33D-01 5.02D-01 3.18D-01 E= -4819.80008938689 Delta-E= -0.000028970087 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80008938689 IErMin=10 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-06 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.359D-02 0.296D-01 0.197D-02-0.166D-01 0.565D-01 0.138D-01 Coeff-Com: 0.945D-01 0.215D+00 0.305D+00 0.305D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.335D+00 0.665D+00 Coeff: -0.359D-02 0.295D-01 0.197D-02-0.166D-01 0.565D-01 0.138D-01 Coeff: 0.943D-01 0.214D+00 0.305D+00 0.305D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=8.20D-04 DE=-2.90D-05 OVMax= 4.59D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.00D+00 3.29D-02 1.62D-01 6.59D-01 CP: 3.34D-01 1.85D-01 4.99D-01 5.55D-01 2.35D-01 E= -4819.80010008649 Delta-E= -0.000010699605 Rises=F Damp=F DIIS: error= 7.27D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80010008649 IErMin=11 ErrMin= 7.27D-05 ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 9.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-04-0.645D-02 0.651D-03-0.546D-02 0.204D-01-0.134D-01 Coeff-Com: 0.175D-01 0.688D-01 0.157D+00 0.328D+00 0.433D+00 Coeff: 0.434D-04-0.645D-02 0.651D-03-0.546D-02 0.204D-01-0.134D-01 Coeff: 0.175D-01 0.688D-01 0.157D+00 0.328D+00 0.433D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=2.17D-04 DE=-1.07D-05 OVMax= 1.42D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 5.31D-07 CP: 1.00D+00 1.00D+00 3.24D-02 1.59D-01 6.97D-01 CP: 4.08D-01 1.67D-01 5.15D-01 5.72D-01 4.71D-01 CP: 5.80D-01 E= -4819.80010208497 Delta-E= -0.000001998480 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80010208497 IErMin=12 ErrMin= 9.86D-06 ErrMax= 9.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-03-0.785D-02 0.245D-03-0.207D-02 0.832D-02-0.125D-01 Coeff-Com: -0.333D-02 0.177D-01 0.608D-01 0.189D+00 0.281D+00 0.468D+00 Coeff: 0.446D-03-0.785D-02 0.245D-03-0.207D-02 0.832D-02-0.125D-01 Coeff: -0.333D-02 0.177D-01 0.608D-01 0.189D+00 0.281D+00 0.468D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=7.00D-05 DE=-2.00D-06 OVMax= 2.22D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 1.00D+00 1.00D+00 3.23D-02 1.59D-01 7.07D-01 CP: 4.19D-01 1.65D-01 5.22D-01 5.72D-01 5.19D-01 CP: 7.38D-01 9.18D-01 E= -4819.80010218455 Delta-E= -0.000000099575 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80010218455 IErMin=13 ErrMin= 7.16D-06 ErrMax= 7.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-08 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.465D-02 0.151D-03-0.133D-02 0.544D-02-0.937D-02 Coeff-Com: -0.532D-02 0.306D-02 0.192D-01 0.898D-01 0.128D+00 0.338D+00 Coeff-Com: 0.436D+00 Coeff: 0.309D-03-0.465D-02 0.151D-03-0.133D-02 0.544D-02-0.937D-02 Coeff: -0.532D-02 0.306D-02 0.192D-01 0.898D-01 0.128D+00 0.338D+00 Coeff: 0.436D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=4.17D-05 DE=-9.96D-08 OVMax= 1.22D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.00D+00 3.24D-02 1.59D-01 7.11D-01 CP: 4.24D-01 1.62D-01 5.28D-01 5.89D-01 5.37D-01 CP: 7.77D-01 1.17D+00 9.80D-01 E= -4819.80010222228 Delta-E= -0.000000037733 Rises=F Damp=F DIIS: error= 8.43D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80010222228 IErMin=13 ErrMin= 7.16D-06 ErrMax= 8.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-08 BMatP= 5.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.917D-04-0.815D-03 0.884D-04-0.673D-03 0.286D-02-0.471D-02 Coeff-Com: -0.260D-02-0.525D-02-0.926D-02-0.608D-03-0.166D-01 0.896D-01 Coeff-Com: 0.306D+00 0.642D+00 Coeff: 0.917D-04-0.815D-03 0.884D-04-0.673D-03 0.286D-02-0.471D-02 Coeff: -0.260D-02-0.525D-02-0.926D-02-0.608D-03-0.166D-01 0.896D-01 Coeff: 0.306D+00 0.642D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=5.85D-05 DE=-3.77D-08 OVMax= 1.83D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.00D+00 3.24D-02 1.59D-01 7.16D-01 CP: 4.28D-01 1.60D-01 5.35D-01 5.97D-01 5.78D-01 CP: 8.49D-01 1.43D+00 1.45D+00 1.14D+00 E= -4819.80010225768 Delta-E= -0.000000035394 Rises=F Damp=F DIIS: error= 7.28D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80010225768 IErMin=13 ErrMin= 7.16D-06 ErrMax= 7.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 4.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.215D-02 0.219D-04-0.138D-03 0.591D-03 0.217D-03 Coeff-Com: 0.173D-02-0.817D-02-0.201D-01-0.575D-01-0.100D+00-0.123D+00 Coeff-Com: 0.746D-02 0.678D+00 0.619D+00 Coeff: -0.101D-03 0.215D-02 0.219D-04-0.138D-03 0.591D-03 0.217D-03 Coeff: 0.173D-02-0.817D-02-0.201D-01-0.575D-01-0.100D+00-0.123D+00 Coeff: 0.746D-02 0.678D+00 0.619D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=8.07D-05 DE=-3.54D-08 OVMax= 1.89D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 7.55D-08 CP: 1.00D+00 1.00D+00 3.25D-02 1.59D-01 7.18D-01 CP: 4.28D-01 1.60D-01 5.39D-01 6.15D-01 6.04D-01 CP: 9.35D-01 1.75D+00 1.90D+00 1.94D+00 1.19D+00 E= -4819.80010230107 Delta-E= -0.000000043397 Rises=F Damp=F DIIS: error= 3.48D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80010230107 IErMin=16 ErrMin= 3.48D-06 ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.259D-02-0.349D-04 0.406D-03-0.167D-02 0.345D-02 Coeff-Com: 0.413D-02-0.637D-02-0.141D-01-0.566D-01-0.877D-01-0.177D+00 Coeff-Com: -0.200D+00 0.282D+00 0.543D+00 0.708D+00 Coeff: -0.150D-03 0.259D-02-0.349D-04 0.406D-03-0.167D-02 0.345D-02 Coeff: 0.413D-02-0.637D-02-0.141D-01-0.566D-01-0.877D-01-0.177D+00 Coeff: -0.200D+00 0.282D+00 0.543D+00 0.708D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=7.15D-05 DE=-4.34D-08 OVMax= 2.18D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 5.40D-08 CP: 1.00D+00 1.00D+00 3.25D-02 1.59D-01 7.18D-01 CP: 4.28D-01 1.61D-01 5.43D-01 6.29D-01 6.35D-01 CP: 1.01D+00 2.09D+00 2.39D+00 2.62D+00 2.11D+00 CP: 1.43D+00 E= -4819.80010232106 Delta-E= -0.000000019991 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80010232106 IErMin=17 ErrMin= 2.56D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-04 0.836D-03-0.308D-04 0.297D-03-0.123D-02 0.203D-02 Coeff-Com: 0.261D-02-0.140D-02-0.813D-03-0.144D-01-0.143D-01-0.704D-01 Coeff-Com: -0.151D+00-0.843D-01 0.393D-01 0.551D+00 0.742D+00 Coeff: -0.596D-04 0.836D-03-0.308D-04 0.297D-03-0.123D-02 0.203D-02 Coeff: 0.261D-02-0.140D-02-0.813D-03-0.144D-01-0.143D-01-0.704D-01 Coeff: -0.151D+00-0.843D-01 0.393D-01 0.551D+00 0.742D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=6.30D-05 DE=-2.00D-08 OVMax= 1.45D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 1.00D+00 1.00D+00 3.25D-02 1.59D-01 7.17D-01 CP: 4.25D-01 1.63D-01 5.43D-01 6.39D-01 6.53D-01 CP: 1.06D+00 2.29D+00 2.73D+00 3.00D+00 2.76D+00 CP: 2.30D+00 1.38D+00 E= -4819.80010232953 Delta-E= -0.000000008466 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.80010232953 IErMin=18 ErrMin= 7.09D-07 ErrMax= 7.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-10 BMatP= 4.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-05-0.280D-03-0.473D-05 0.442D-04-0.159D-03-0.195D-05 Coeff-Com: 0.514D-03 0.145D-02 0.357D-02 0.830D-02 0.200D-01 0.329D-02 Coeff-Com: -0.527D-01-0.155D+00-0.181D+00 0.211D+00 0.587D+00 0.553D+00 Coeff: 0.760D-05-0.280D-03-0.473D-05 0.442D-04-0.159D-03-0.195D-05 Coeff: 0.514D-03 0.145D-02 0.357D-02 0.830D-02 0.200D-01 0.329D-02 Coeff: -0.527D-01-0.155D+00-0.181D+00 0.211D+00 0.587D+00 0.553D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=2.64D-05 DE=-8.47D-09 OVMax= 8.28D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 4.09D-08 CP: 1.00D+00 1.00D+00 3.25D-02 1.59D-01 7.17D-01 CP: 4.26D-01 1.63D-01 5.43D-01 6.43D-01 6.59D-01 CP: 1.08D+00 2.39D+00 2.87D+00 3.00D+00 3.00D+00 CP: 2.81D+00 1.95D+00 1.69D+00 E= -4819.80010233016 Delta-E= -0.000000000626 Rises=F Damp=F DIIS: error= 8.62D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80010233016 IErMin=18 ErrMin= 7.09D-07 ErrMax= 8.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-10 BMatP= 4.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-04-0.456D-03 0.161D-04-0.155D-03 0.631D-03-0.109D-02 Coeff-Com: -0.591D-03 0.198D-02 0.204D-02 0.104D-01 0.191D-01 0.223D-01 Coeff-Com: 0.833D-02-0.796D-01-0.157D+00-0.755D-02 0.201D+00 0.410D+00 Coeff-Com: 0.570D+00 Coeff: 0.234D-04-0.456D-03 0.161D-04-0.155D-03 0.631D-03-0.109D-02 Coeff: -0.591D-03 0.198D-02 0.204D-02 0.104D-01 0.191D-01 0.223D-01 Coeff: 0.833D-02-0.796D-01-0.157D+00-0.755D-02 0.201D+00 0.410D+00 Coeff: 0.570D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=1.09D-05 DE=-6.26D-10 OVMax= 5.18D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 1.00D+00 1.00D+00 3.25D-02 1.59D-01 7.17D-01 CP: 4.27D-01 1.63D-01 5.43D-01 6.42D-01 6.63D-01 CP: 1.08D+00 2.42D+00 2.95D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.28D+00 2.28D+00 1.42D+00 E= -4819.80010233117 Delta-E= -0.000000001019 Rises=F Damp=F DIIS: error= 5.19D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80010233117 IErMin=20 ErrMin= 5.19D-07 ErrMax= 5.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 4.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-04-0.221D-03 0.189D-04-0.179D-03 0.718D-03-0.105D-02 Coeff-Com: -0.737D-03 0.118D-02-0.287D-03 0.392D-02 0.675D-02 0.128D-01 Coeff-Com: 0.283D-01 0.952D-02-0.410D-01-0.837D-01-0.106D+00 0.210D-01 Coeff-Com: 0.372D+00 0.777D+00 Coeff: 0.146D-04-0.221D-03 0.189D-04-0.179D-03 0.718D-03-0.105D-02 Coeff: -0.737D-03 0.118D-02-0.287D-03 0.392D-02 0.675D-02 0.128D-01 Coeff: 0.283D-01 0.952D-02-0.410D-01-0.837D-01-0.106D+00 0.210D-01 Coeff: 0.372D+00 0.777D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.50D-08 MaxDP=8.84D-06 DE=-1.02D-09 OVMax= 4.96D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.80010233203 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80010233203 IErMin=20 ErrMin= 2.34D-07 ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-05 0.114D-03-0.152D-04 0.907D-04-0.109D-03-0.163D-03 Coeff-Com: -0.343D-03-0.175D-02-0.440D-02-0.600D-02-0.835D-02 0.106D-01 Coeff-Com: 0.456D-01 0.565D-01-0.315D-01-0.164D+00-0.212D+00-0.451D-01 Coeff-Com: 0.588D+00 0.773D+00 Coeff: -0.270D-05 0.114D-03-0.152D-04 0.907D-04-0.109D-03-0.163D-03 Coeff: -0.343D-03-0.175D-02-0.440D-02-0.600D-02-0.835D-02 0.106D-01 Coeff: 0.456D-01 0.565D-01-0.315D-01-0.164D+00-0.212D+00-0.451D-01 Coeff: 0.588D+00 0.773D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=8.03D-06 DE=-8.59D-10 OVMax= 4.08D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 4.41D-08 CP: 1.00D+00 E= -4819.80010233256 Delta-E= -0.000000000524 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80010233256 IErMin=19 ErrMin= 2.34D-07 ErrMax= 2.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-11 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-05 0.650D-04-0.875D-05 0.551D-04-0.433D-04-0.196D-03 Coeff-Com: -0.614D-03-0.189D-02-0.256D-02-0.251D-02 0.114D-01 0.296D-01 Coeff-Com: 0.372D-01-0.283D-01-0.113D+00-0.149D+00-0.704D-01 0.284D+00 Coeff-Com: 0.536D+00 0.470D+00 Coeff: -0.243D-05 0.650D-04-0.875D-05 0.551D-04-0.433D-04-0.196D-03 Coeff: -0.614D-03-0.189D-02-0.256D-02-0.251D-02 0.114D-01 0.296D-01 Coeff: 0.372D-01-0.283D-01-0.113D+00-0.149D+00-0.704D-01 0.284D+00 Coeff: 0.536D+00 0.470D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=3.27D-06 DE=-5.24D-10 OVMax= 1.24D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.25D+00 E= -4819.80010233125 Delta-E= 0.000000001310 Rises=F Damp=F DIIS: error= 7.08D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80010233256 IErMin=20 ErrMin= 7.08D-08 ErrMax= 7.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-12 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-06 0.209D-05-0.109D-05-0.299D-04-0.344D-04-0.134D-03 Coeff-Com: -0.295D-03-0.403D-03 0.470D-03 0.811D-02 0.124D-01 0.140D-01 Coeff-Com: -0.209D-01-0.559D-01-0.649D-01-0.217D-01 0.125D+00 0.207D+00 Coeff-Com: 0.317D+00 0.480D+00 Coeff: 0.423D-06 0.209D-05-0.109D-05-0.299D-04-0.344D-04-0.134D-03 Coeff: -0.295D-03-0.403D-03 0.470D-03 0.811D-02 0.124D-01 0.140D-01 Coeff: -0.209D-01-0.559D-01-0.649D-01-0.217D-01 0.125D+00 0.207D+00 Coeff: 0.317D+00 0.480D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.96D-09 MaxDP=1.60D-06 DE= 1.31D-09 OVMax= 6.42D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 3.55D-09 CP: 1.00D+00 1.37D+00 1.22D+00 E= -4819.80010233181 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.80010233256 IErMin=20 ErrMin= 3.31D-08 ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 4.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-05-0.959D-05 0.401D-04 0.200D-06 0.743D-04 0.276D-03 Coeff-Com: -0.428D-04 0.244D-03-0.645D-03-0.469D-02-0.372D-02 0.564D-03 Coeff-Com: 0.169D-01 0.248D-01 0.126D-01-0.722D-01-0.201D+00-0.144D-01 Coeff-Com: 0.460D+00 0.781D+00 Coeff: -0.770D-05-0.959D-05 0.401D-04 0.200D-06 0.743D-04 0.276D-03 Coeff: -0.428D-04 0.244D-03-0.645D-03-0.469D-02-0.372D-02 0.564D-03 Coeff: 0.169D-01 0.248D-01 0.126D-01-0.722D-01-0.201D+00-0.144D-01 Coeff: 0.460D+00 0.781D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=3.16D-06 DE=-5.60D-10 OVMax= 1.50D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 4.29D-09 CP: 1.00D+00 1.65D+00 1.58D+00 1.80D+00 E= -4819.80010233231 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 5.92D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -4819.80010233256 IErMin=19 ErrMin= 3.31D-08 ErrMax= 5.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 1.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-05 0.396D-04-0.122D-04 0.752D-04 0.169D-03-0.128D-03 Coeff-Com: -0.323D-03-0.270D-02-0.647D-02-0.477D-02 0.708D-02 0.253D-01 Coeff-Com: 0.289D-01 0.909D-02-0.766D-01-0.191D+00-0.571D-01 0.174D+00 Coeff-Com: 0.546D+00 0.549D+00 Coeff: -0.205D-05 0.396D-04-0.122D-04 0.752D-04 0.169D-03-0.128D-03 Coeff: -0.323D-03-0.270D-02-0.647D-02-0.477D-02 0.708D-02 0.253D-01 Coeff: 0.289D-01 0.909D-02-0.766D-01-0.191D+00-0.571D-01 0.174D+00 Coeff: 0.546D+00 0.549D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.11D-09 MaxDP=1.37D-06 DE=-5.02D-10 OVMax= 6.75D-06 Cycle 26 Pass 1 IDiag 1: RMSU= 1.23D-09 CP: 1.00D+00 1.77D+00 1.63D+00 2.36D+00 1.43D+00 E= -4819.80010233306 Delta-E= -0.000000000749 Rises=F Damp=F DIIS: error= 2.01D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80010233306 IErMin=20 ErrMin= 2.01D-08 ErrMax= 2.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-13 BMatP= 1.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-05 0.240D-05 0.874D-04 0.260D-03 0.213D-03 0.218D-03 Coeff-Com: -0.145D-02-0.431D-02-0.477D-02 0.549D-02 0.150D-01 0.162D-01 Coeff-Com: 0.678D-02-0.306D-01-0.813D-01-0.985D-02-0.501D-01 0.822D-01 Coeff-Com: 0.297D+00 0.759D+00 Coeff: -0.786D-05 0.240D-05 0.874D-04 0.260D-03 0.213D-03 0.218D-03 Coeff: -0.145D-02-0.431D-02-0.477D-02 0.549D-02 0.150D-01 0.162D-01 Coeff: 0.678D-02-0.306D-01-0.813D-01-0.985D-02-0.501D-01 0.822D-01 Coeff: 0.297D+00 0.759D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=9.20D-07 DE=-7.49D-10 OVMax= 4.68D-06 SCF Done: E(RB3LYP) = -4819.80010233 A.U. after 26 cycles NFock= 26 Conv=0.42D-08 -V/T= 2.0168 KE= 4.740356809351D+03 PE=-4.864889257669D+04 EE= 2.044842207761D+04 Leave Link 502 at Tue Apr 1 03:29:28 2025, MaxMem= 4026531840 cpu: 11028.0 elap: 614.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 03:29:28 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74459 LenP2D= 214845. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 03:29:29 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 03:29:29 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 03:30:48 2025, MaxMem= 4026531840 cpu: 1414.7 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.59456811D+01 1.81308582D+00-7.28544913D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001245025 -0.000341150 0.000497492 2 1 -0.001149076 0.000220656 0.000024358 3 6 -0.000150033 -0.000324643 0.000599967 4 1 0.000192898 -0.000009793 -0.000306812 5 6 -0.000611842 -0.000254437 -0.000061774 6 1 0.000174006 0.000099346 0.000010938 7 1 -0.000087788 0.000180579 0.000014054 8 6 0.000256206 -0.000285547 -0.001139432 9 7 0.000762174 0.000167601 -0.000164457 10 6 -0.000204391 0.000980728 -0.000574600 11 1 0.000042197 0.000065497 0.000005858 12 7 0.000139807 -0.000017948 0.000825453 13 6 -0.000872150 0.000128735 -0.000097815 14 1 -0.000057988 0.000007079 -0.000016299 15 6 0.000365238 -0.000110103 0.000483136 16 8 -0.000031221 -0.000023628 -0.000160896 17 7 0.000084401 0.000244831 0.000026763 18 1 -0.000015697 -0.000060010 -0.000047556 19 6 -0.000014773 -0.000203380 0.000137122 20 1 -0.000045188 0.000039658 -0.000036465 21 6 0.000080948 0.000150330 -0.000452865 22 1 0.000050633 -0.000007207 -0.000073174 23 1 0.000092285 0.000013113 -0.000007862 24 16 -0.000312286 -0.000084561 0.000169276 25 6 0.000501571 -0.000431651 -0.000372485 26 8 -0.000030525 0.000209936 0.000117976 27 7 -0.000156041 -0.000198086 0.000529940 28 1 -0.000174928 -0.000091918 -0.000019273 29 6 -0.000326382 -0.000055038 0.000216125 30 1 -0.000037431 0.000153786 0.000030545 31 6 -0.000022234 -0.000071490 -0.000087155 32 1 -0.000022612 -0.000006829 -0.000033922 33 1 0.000036626 0.000000947 0.000016704 34 16 -0.000149924 -0.000070663 -0.000172229 35 6 0.001901024 -0.000157790 -0.001356731 36 8 -0.000847917 -0.000007386 0.001073157 37 7 -0.000257497 0.000180903 0.000495755 38 1 -0.000119436 -0.000022032 -0.000200721 39 6 -0.000366786 0.000507332 0.000077948 40 1 -0.000026608 -0.000028800 0.000032963 41 6 -0.000097751 -0.000182008 0.000048622 42 1 -0.000135497 0.000096052 -0.000049938 43 1 0.000027589 0.000048581 0.000049141 44 6 0.000032359 0.000042433 -0.000402454 45 7 0.000130491 -0.000487743 -0.000002310 46 6 -0.000537456 0.000340871 -0.000032413 47 1 0.000052143 -0.000000837 -0.000049335 48 7 0.000256038 -0.000260363 0.000181118 49 6 0.000051479 0.000376670 0.000242763 50 1 -0.000004461 -0.000028181 0.000022158 51 6 0.001278466 -0.002852037 0.001077634 52 8 -0.000320059 0.001270563 -0.000377391 53 26 0.000145097 0.000103759 0.000132683 54 6 -0.000072965 0.000094602 0.000228224 55 6 0.000003877 0.000161435 0.000172930 56 6 -0.000191242 0.000122189 -0.000193792 57 6 0.000073234 -0.000066284 -0.000032091 58 7 -0.000103230 0.000121186 -0.000238652 59 6 0.000069549 -0.000125773 -0.000159601 60 6 -0.000235786 -0.000308446 0.000095398 61 6 0.000115420 0.000256323 0.000034176 62 6 -0.000092010 -0.000343649 -0.000005921 63 6 0.000176474 0.000363894 0.000047258 64 6 0.000025452 0.000242549 -0.000163049 65 6 -0.000155485 0.000878876 0.000245253 66 6 0.000841283 -0.001906777 -0.001071960 67 8 -0.000703429 0.000485843 0.000544698 68 8 0.000116884 0.000710792 0.000351376 69 7 -0.000022053 -0.000302115 -0.000168709 70 6 -0.000025140 0.000215697 -0.000018992 71 6 -0.000114826 -0.000128289 0.000208611 72 6 0.000040603 0.000013200 0.000112082 73 6 0.000358395 -0.000033230 0.000123037 74 6 0.000004350 0.000022556 0.000040605 75 6 0.000138932 -0.000057577 0.000135084 76 6 -0.000050467 0.000059160 0.000172068 77 7 0.000200229 0.000028231 0.000036324 78 6 -0.000266276 -0.000290303 0.000011327 79 6 0.000291091 0.000199202 0.000161007 80 6 -0.000108670 -0.000155656 -0.000196982 81 6 0.000069535 0.000349915 0.000174800 82 6 0.000018062 0.000106847 0.000048386 83 6 -0.000021721 -0.000017170 -0.000131341 84 6 0.000242158 0.000104306 0.000129849 85 7 0.000155698 0.000126738 0.000265930 86 6 -0.000380807 -0.000241822 -0.000019759 87 6 0.000027056 0.000145133 0.000152511 88 6 -0.000374941 0.000151731 -0.000637059 89 6 0.000100190 0.000009631 0.000165688 90 6 0.000066480 -0.000021432 -0.000078507 91 6 0.000205341 0.000296593 0.000128667 92 6 -0.000087799 0.000184804 -0.000650680 93 6 -0.000148395 -0.001119998 0.001044221 94 8 0.000170626 0.000025640 -0.000175943 95 8 0.000135344 0.000671476 -0.000303496 96 1 0.000021153 0.000018560 0.000008133 97 1 -0.000014826 -0.000007059 -0.000007238 98 1 0.000006250 -0.000030499 0.000035192 99 1 0.000112552 -0.000036303 0.000057949 100 1 -0.000075952 0.000057521 -0.000039563 101 1 0.000044412 -0.000023884 0.000000991 102 1 -0.000019879 -0.000004706 0.000008589 103 1 0.000020905 -0.000036146 -0.000011692 104 1 0.000053752 -0.000001493 -0.000042604 105 1 -0.000051603 -0.000032156 0.000058272 106 1 0.000030559 -0.000029018 -0.000109092 107 1 -0.000077831 -0.000347195 0.000117526 108 1 0.000184265 -0.000136883 0.000047931 109 1 -0.000236942 0.000044546 0.000097966 110 1 -0.000085599 -0.000038647 -0.000004545 111 1 -0.000039204 -0.000125249 -0.000148426 112 1 -0.000008691 -0.000058640 0.000023335 113 1 0.000009607 0.000001483 -0.000016000 114 1 0.000028343 0.000025875 -0.000014103 115 1 0.000019976 -0.000027399 -0.000035940 116 1 0.000193986 -0.000184957 0.000207956 117 1 -0.000072494 0.000056978 -0.000239691 118 1 -0.000016963 -0.000011149 -0.000004044 119 1 -0.000114172 -0.000079720 0.000027368 120 1 -0.000162808 -0.000072713 -0.000063832 121 1 0.000039382 -0.000034989 0.000005852 122 1 -0.000053122 0.000073295 -0.000028339 123 1 0.000033179 -0.000017995 -0.000086773 124 1 -0.000078661 -0.000011973 0.000019127 125 1 0.000093755 0.000148894 -0.000065206 126 1 0.000083139 -0.000006343 -0.000120825 127 1 -0.000042781 -0.000202984 -0.000060583 128 6 -0.000891837 -0.000518711 -0.000340508 129 8 0.000576992 -0.000250230 0.000275822 130 6 0.000161480 0.000332731 -0.000157962 131 1 0.000064320 -0.000211731 0.000090428 132 1 -0.000177797 -0.000045647 0.000196849 133 1 0.000060787 0.000088048 0.000008604 134 7 0.000239727 0.000249969 -0.000017417 135 1 -0.000282075 0.000027094 -0.000146301 136 1 0.000026914 -0.000026200 -0.000029759 137 6 -0.000380046 0.000008687 0.000132562 138 8 0.000041705 0.000071650 -0.000231099 139 6 0.000072015 0.000069663 -0.000001921 140 1 -0.000000189 0.000040358 -0.000049797 141 1 -0.000014043 -0.000013302 -0.000001454 142 1 0.000010796 0.000009307 0.000061380 143 7 -0.000535111 -0.000439431 -0.000085921 144 1 0.000632307 0.000219544 0.000030461 145 1 -0.000025004 0.000006874 -0.000059645 146 6 -0.000359196 0.001037707 -0.000892667 147 8 0.000158981 -0.000350392 0.000244625 148 6 -0.000076672 -0.000114717 0.000271445 149 1 0.000134071 0.000149130 0.000191763 150 1 -0.000043994 -0.000015732 0.000061489 151 1 0.000043700 -0.000130807 -0.000015619 152 7 -0.000216103 0.000888764 -0.000635730 153 1 -0.000172556 0.000024496 0.000186176 154 1 -0.000076599 0.000039074 -0.000129758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002852037 RMS 0.000349418 Leave Link 716 at Tue Apr 1 03:30:48 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006640221 RMS 0.000466272 Search for a local minimum. Step number 24 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46627D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -2.35D-04 DEPred=-5.85D-04 R= 4.01D-01 Trust test= 4.01D-01 RLast= 2.95D-01 DXMaxT set to 1.41D-01 ITU= 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00059 0.00216 0.00240 0.00251 0.00258 Eigenvalues --- 0.00264 0.00270 0.00289 0.00297 0.00335 Eigenvalues --- 0.00372 0.00405 0.00462 0.00487 0.00505 Eigenvalues --- 0.00532 0.00547 0.00620 0.00654 0.00738 Eigenvalues --- 0.00765 0.00777 0.00785 0.00795 0.00811 Eigenvalues --- 0.00913 0.00945 0.00952 0.00956 0.01069 Eigenvalues --- 0.01075 0.01097 0.01106 0.01134 0.01222 Eigenvalues --- 0.01272 0.01298 0.01329 0.01339 0.01368 Eigenvalues --- 0.01385 0.01394 0.01417 0.01422 0.01449 Eigenvalues --- 0.01484 0.01493 0.01533 0.01562 0.01565 Eigenvalues --- 0.01606 0.01616 0.01655 0.01678 0.01724 Eigenvalues --- 0.01780 0.01808 0.01844 0.01863 0.01890 Eigenvalues --- 0.01896 0.01929 0.01935 0.01954 0.01960 Eigenvalues --- 0.01995 0.02005 0.02016 0.02029 0.02040 Eigenvalues --- 0.02064 0.02071 0.02086 0.02108 0.02125 Eigenvalues --- 0.02142 0.02170 0.02184 0.02192 0.02206 Eigenvalues --- 0.02213 0.02225 0.02235 0.02279 0.02325 Eigenvalues --- 0.02362 0.02385 0.02497 0.02583 0.02697 Eigenvalues --- 0.02729 0.02857 0.02884 0.03070 0.03208 Eigenvalues --- 0.03366 0.03633 0.03675 0.03774 0.03789 Eigenvalues --- 0.04095 0.04205 0.04282 0.04351 0.04535 Eigenvalues --- 0.04582 0.04741 0.04766 0.04807 0.04876 Eigenvalues --- 0.05030 0.05056 0.05136 0.05276 0.05329 Eigenvalues --- 0.05366 0.05387 0.05408 0.05440 0.05474 Eigenvalues --- 0.05521 0.05559 0.05596 0.05654 0.05667 Eigenvalues --- 0.05731 0.05748 0.05836 0.05928 0.06039 Eigenvalues --- 0.06169 0.06220 0.06350 0.06495 0.06842 Eigenvalues --- 0.06851 0.06870 0.07081 0.07089 0.07111 Eigenvalues --- 0.07118 0.07132 0.07182 0.07188 0.07193 Eigenvalues --- 0.07197 0.07235 0.07270 0.07401 0.07487 Eigenvalues --- 0.07537 0.07555 0.07945 0.08569 0.09148 Eigenvalues --- 0.09210 0.09442 0.09525 0.09543 0.09578 Eigenvalues --- 0.09647 0.09743 0.09866 0.10582 0.11008 Eigenvalues --- 0.11276 0.11673 0.12029 0.12355 0.12764 Eigenvalues --- 0.12806 0.12986 0.13047 0.13233 0.13294 Eigenvalues --- 0.13399 0.14155 0.14188 0.14585 0.15051 Eigenvalues --- 0.15661 0.15700 0.15812 0.15890 0.15936 Eigenvalues --- 0.15966 0.15969 0.15984 0.15991 0.15996 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16008 0.16012 0.16014 0.16032 0.16048 Eigenvalues --- 0.16066 0.16103 0.16137 0.16253 0.16413 Eigenvalues --- 0.16746 0.17170 0.17193 0.17658 0.17809 Eigenvalues --- 0.17999 0.18874 0.18959 0.19199 0.19384 Eigenvalues --- 0.19422 0.19708 0.19843 0.20103 0.20482 Eigenvalues --- 0.20844 0.21151 0.21267 0.21733 0.21801 Eigenvalues --- 0.21983 0.22045 0.22480 0.22581 0.22701 Eigenvalues --- 0.22798 0.22896 0.23101 0.23257 0.23275 Eigenvalues --- 0.23619 0.23665 0.23694 0.23779 0.23807 Eigenvalues --- 0.23827 0.23861 0.23975 0.24004 0.24354 Eigenvalues --- 0.24400 0.24473 0.24658 0.24748 0.24825 Eigenvalues --- 0.24851 0.24918 0.24931 0.24937 0.24949 Eigenvalues --- 0.24961 0.24977 0.24984 0.24990 0.24993 Eigenvalues --- 0.24994 0.24996 0.24997 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25029 0.25040 0.25074 Eigenvalues --- 0.25175 0.25573 0.25752 0.26186 0.26303 Eigenvalues --- 0.26761 0.27084 0.27555 0.27763 0.27876 Eigenvalues --- 0.28178 0.28303 0.28451 0.28598 0.28716 Eigenvalues --- 0.28772 0.28988 0.29728 0.30070 0.30329 Eigenvalues --- 0.30582 0.30648 0.30857 0.31360 0.31454 Eigenvalues --- 0.31753 0.32321 0.32422 0.32479 0.32540 Eigenvalues --- 0.32648 0.32860 0.32957 0.33257 0.33777 Eigenvalues --- 0.33865 0.33883 0.33897 0.33910 0.33936 Eigenvalues --- 0.33952 0.33959 0.33981 0.33989 0.33994 Eigenvalues --- 0.34053 0.34063 0.34073 0.34129 0.34135 Eigenvalues --- 0.34146 0.34176 0.34186 0.34194 0.34196 Eigenvalues --- 0.34207 0.34215 0.34231 0.34260 0.34268 Eigenvalues --- 0.34281 0.34285 0.34308 0.34323 0.34339 Eigenvalues --- 0.34374 0.34391 0.34408 0.34421 0.34425 Eigenvalues --- 0.34427 0.34442 0.34474 0.34486 0.34489 Eigenvalues --- 0.34497 0.34506 0.34516 0.34527 0.34534 Eigenvalues --- 0.34593 0.34610 0.34614 0.34721 0.34765 Eigenvalues --- 0.34818 0.34858 0.35397 0.35517 0.35648 Eigenvalues --- 0.35713 0.35742 0.35939 0.36060 0.36116 Eigenvalues --- 0.36137 0.36276 0.36454 0.36507 0.36706 Eigenvalues --- 0.37507 0.37717 0.38614 0.38767 0.38788 Eigenvalues --- 0.39534 0.39763 0.40544 0.41685 0.41786 Eigenvalues --- 0.42269 0.42902 0.43081 0.44101 0.44563 Eigenvalues --- 0.44711 0.44862 0.45026 0.45156 0.45304 Eigenvalues --- 0.45387 0.45473 0.45641 0.45963 0.46002 Eigenvalues --- 0.46078 0.46181 0.46423 0.46988 0.47480 Eigenvalues --- 0.47770 0.48196 0.48559 0.48641 0.48910 Eigenvalues --- 0.48956 0.49070 0.50193 0.50601 0.50760 Eigenvalues --- 0.51104 0.51374 0.51528 0.51939 0.52700 Eigenvalues --- 0.53010 0.53245 0.53823 0.55632 0.58019 Eigenvalues --- 0.60716 0.61992 0.76666 0.79217 0.81024 Eigenvalues --- 0.83165 0.89451 0.91059 0.91686 0.92151 Eigenvalues --- 0.93030 0.93553 0.93695 0.99860 1.40167 Eigenvalues --- 4.00518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 RFO step: Lambda=-5.37056016D-04. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -2.35D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8344195925D-02 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 5.20D-04 Info= 0 Equed=N FErr= 4.08D-13 BErr= 1.12D-16 DidBck=T Rises=F RFO-DIIS coefs: 0.77479 0.63198 -0.45516 0.21980 -0.63864 RFO-DIIS coefs: 0.35609 0.11114 Iteration 1 RMS(Cart)= 0.02668618 RMS(Int)= 0.00023316 Iteration 2 RMS(Cart)= 0.00041284 RMS(Int)= 0.00002143 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002143 ITry= 1 IFail=0 DXMaxC= 2.83D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94409 -0.00070 0.00046 -0.00087 -0.00041 1.94368 R2 2.76864 -0.00029 0.00004 -0.00017 -0.00013 2.76851 R3 2.59190 -0.00001 -0.00043 0.00040 -0.00003 2.59187 R4 2.06951 -0.00024 -0.00006 0.00000 -0.00006 2.06945 R5 2.94763 -0.00136 0.00066 -0.00198 -0.00132 2.94631 R6 2.89904 0.00023 -0.00049 0.00085 0.00036 2.89940 R7 2.07557 0.00018 -0.00026 0.00029 0.00003 2.07560 R8 2.06725 0.00010 0.00016 -0.00009 0.00007 2.06732 R9 2.83053 -0.00084 0.00052 -0.00126 -0.00074 2.82979 R10 2.62308 -0.00028 0.00012 -0.00024 -0.00011 2.62297 R11 2.60635 0.00022 -0.00011 0.00083 0.00072 2.60708 R12 2.50874 -0.00046 0.00011 -0.00083 -0.00072 2.50802 R13 2.03963 -0.00005 0.00006 -0.00019 -0.00012 2.03951 R14 2.58632 0.00064 -0.00022 0.00166 0.00143 2.58776 R15 2.59572 -0.00035 0.00036 -0.00120 -0.00085 2.59487 R16 3.74672 -0.00004 0.00154 -0.00249 -0.00094 3.74577 R17 2.03785 0.00002 -0.00018 0.00019 0.00001 2.03786 R18 2.31525 -0.00013 0.00006 -0.00032 -0.00026 2.31499 R19 2.58345 0.00018 0.00035 0.00029 0.00064 2.58409 R20 1.91508 -0.00004 0.00001 -0.00011 -0.00010 1.91498 R21 2.76283 0.00005 -0.00044 0.00048 0.00004 2.76287 R22 2.59839 0.00033 -0.00043 0.00085 0.00043 2.59881 R23 2.06835 0.00004 -0.00014 0.00015 0.00001 2.06837 R24 2.91250 -0.00027 -0.00101 0.00064 -0.00037 2.91213 R25 2.91394 0.00023 0.00117 -0.00200 -0.00083 2.91312 R26 2.06987 -0.00004 0.00005 -0.00010 -0.00004 2.06983 R27 2.06579 0.00005 -0.00005 0.00009 0.00004 2.06583 R28 3.46811 0.00031 0.00058 -0.00101 -0.00043 3.46769 R29 3.56789 -0.00052 -0.00008 -0.00059 -0.00067 3.56722 R30 2.33151 -0.00007 -0.00004 0.00003 -0.00002 2.33149 R31 2.54375 0.00008 -0.00007 0.00007 0.00000 2.54376 R32 1.90981 -0.00019 0.00013 -0.00027 -0.00014 1.90967 R33 2.74034 0.00048 -0.00020 0.00074 0.00055 2.74089 R34 2.58521 0.00012 0.00052 0.00002 0.00054 2.58574 R35 2.06896 0.00004 -0.00010 0.00003 -0.00007 2.06889 R36 2.91009 0.00033 0.00028 -0.00028 -0.00000 2.91009 R37 2.91432 0.00009 -0.00028 0.00076 0.00049 2.91482 R38 2.06800 -0.00003 0.00018 -0.00024 -0.00006 2.06793 R39 2.06499 -0.00002 -0.00001 0.00003 0.00002 2.06501 R40 3.48268 -0.00003 -0.00041 0.00039 -0.00001 3.48267 R41 3.56190 0.00036 -0.00036 0.00083 0.00047 3.56236 R42 2.33881 -0.00040 -0.00007 -0.00027 -0.00034 2.33847 R43 2.55461 -0.00014 0.00062 -0.00048 0.00015 2.55476 R44 1.92974 -0.00019 -0.00006 -0.00020 -0.00026 1.92948 R45 2.76601 0.00010 0.00009 -0.00003 0.00007 2.76608 R46 2.06620 -0.00002 0.00008 -0.00006 0.00003 2.06622 R47 2.90938 -0.00041 -0.00041 0.00018 -0.00022 2.90916 R48 2.91563 -0.00026 0.00093 -0.00131 -0.00038 2.91525 R49 2.06482 0.00002 -0.00012 0.00010 -0.00003 2.06480 R50 2.07472 -0.00004 0.00018 -0.00017 0.00001 2.07473 R51 2.82931 0.00026 0.00006 -0.00039 -0.00033 2.82898 R52 2.61390 0.00027 -0.00000 -0.00007 -0.00007 2.61384 R53 2.61870 -0.00004 -0.00050 0.00155 0.00105 2.61975 R54 2.49504 0.00024 0.00027 -0.00079 -0.00051 2.49452 R55 2.04022 0.00007 -0.00006 0.00007 0.00000 2.04022 R56 2.61769 0.00009 -0.00004 0.00094 0.00090 2.61858 R57 2.58143 -0.00002 -0.00022 -0.00029 -0.00051 2.58092 R58 3.69315 0.00010 -0.00023 0.00045 0.00022 3.69337 R59 2.03696 -0.00001 0.00006 -0.00012 -0.00006 2.03690 R60 2.33547 -0.00030 0.00023 -0.00047 -0.00024 2.33524 R61 2.56863 0.00052 -0.00007 0.00009 0.00002 2.56865 R62 3.67124 -0.00010 -0.00066 0.00139 0.00073 3.67197 R63 3.84125 -0.00041 0.00032 -0.00037 -0.00005 3.84120 R64 3.92707 0.00008 0.00093 -0.00233 -0.00141 3.92566 R65 3.85267 -0.00013 -0.00075 0.00013 -0.00062 3.85205 R66 2.61814 -0.00003 0.00002 -0.00073 -0.00071 2.61743 R67 2.64440 0.00007 0.00031 0.00046 0.00078 2.64518 R68 2.06402 -0.00002 -0.00015 0.00006 -0.00009 2.06393 R69 2.61227 0.00047 -0.00021 0.00139 0.00119 2.61346 R70 2.63672 0.00000 0.00000 -0.00082 -0.00081 2.63590 R71 2.04843 -0.00001 -0.00001 -0.00004 -0.00005 2.04838 R72 2.63043 0.00014 -0.00010 0.00140 0.00131 2.63173 R73 2.63442 -0.00055 -0.00024 -0.00054 -0.00077 2.63365 R74 2.04897 -0.00007 -0.00003 -0.00013 -0.00016 2.04881 R75 2.64927 -0.00009 0.00038 0.00015 0.00053 2.64980 R76 2.61389 -0.00010 -0.00013 -0.00064 -0.00077 2.61311 R77 2.04896 0.00007 -0.00021 0.00028 0.00007 2.04902 R78 2.62191 0.00000 0.00020 0.00001 0.00021 2.62212 R79 2.61116 0.00034 -0.00028 -0.00055 -0.00083 2.61033 R80 2.75360 0.00011 0.00015 0.00026 0.00042 2.75402 R81 2.59117 0.00023 0.00079 -0.00061 0.00018 2.59135 R82 2.83391 0.00002 0.00138 -0.00146 -0.00007 2.83383 R83 2.74373 -0.00005 0.00011 0.00018 0.00029 2.74402 R84 2.82998 0.00014 -0.00062 0.00073 0.00011 2.83009 R85 2.07397 0.00001 0.00002 -0.00013 -0.00011 2.07386 R86 2.07992 -0.00005 0.00021 -0.00037 -0.00017 2.07975 R87 2.07419 0.00007 0.00019 -0.00029 -0.00010 2.07409 R88 2.94026 0.00021 0.00009 -0.00032 -0.00023 2.94004 R89 2.06696 -0.00000 -0.00008 0.00002 -0.00007 2.06689 R90 2.07114 -0.00001 -0.00006 0.00023 0.00016 2.07130 R91 2.92419 0.00019 0.00035 -0.00180 -0.00144 2.92275 R92 2.07244 -0.00004 0.00039 -0.00014 0.00025 2.07269 R93 2.07145 0.00011 -0.00027 0.00004 -0.00024 2.07122 R94 2.38090 -0.00060 0.00006 -0.00066 -0.00061 2.38029 R95 2.38373 -0.00011 0.00034 -0.00025 0.00009 2.38381 R96 2.57727 0.00005 0.00002 0.00072 0.00073 2.57800 R97 2.59751 -0.00074 -0.00014 -0.00076 -0.00090 2.59661 R98 2.73285 0.00061 -0.00019 0.00072 0.00053 2.73337 R99 2.60305 0.00011 0.00000 -0.00017 -0.00017 2.60289 R100 2.83764 0.00002 0.00002 -0.00010 -0.00009 2.83755 R101 2.75370 -0.00084 -0.00038 0.00105 0.00066 2.75436 R102 2.83613 -0.00071 -0.00053 0.00078 0.00026 2.83638 R103 2.07061 0.00000 0.00002 -0.00005 -0.00003 2.07058 R104 2.07752 0.00000 -0.00001 -0.00004 -0.00005 2.07747 R105 2.06605 -0.00007 0.00016 -0.00026 -0.00010 2.06595 R106 2.90238 0.00010 -0.00006 0.00032 0.00026 2.90264 R107 2.06464 -0.00007 0.00002 -0.00010 -0.00008 2.06456 R108 2.06677 -0.00001 0.00008 -0.00009 -0.00001 2.06676 R109 2.06967 0.00004 -0.00011 0.00014 0.00003 2.06970 R110 2.07155 -0.00005 0.00014 -0.00025 -0.00011 2.07144 R111 2.58076 -0.00045 0.00042 0.00014 0.00056 2.58132 R112 2.56925 0.00006 -0.00004 -0.00052 -0.00056 2.56869 R113 2.73537 0.00001 0.00007 0.00074 0.00080 2.73618 R114 2.60298 0.00017 -0.00047 0.00054 0.00006 2.60304 R115 2.83877 0.00005 0.00002 -0.00007 -0.00005 2.83871 R116 2.75819 -0.00007 0.00072 -0.00076 -0.00005 2.75814 R117 2.83711 0.00017 -0.00032 0.00071 0.00038 2.83749 R118 2.07597 -0.00000 -0.00018 0.00005 -0.00013 2.07584 R119 2.07659 -0.00002 0.00006 -0.00009 -0.00003 2.07656 R120 2.06522 -0.00004 0.00023 -0.00033 -0.00009 2.06513 R121 2.90548 -0.00009 -0.00034 0.00034 0.00000 2.90548 R122 2.06282 0.00013 -0.00024 0.00045 0.00021 2.06302 R123 2.06668 0.00000 0.00021 -0.00029 -0.00008 2.06660 R124 2.07036 -0.00004 -0.00015 0.00014 -0.00001 2.07035 R125 2.07229 -0.00004 0.00010 -0.00021 -0.00011 2.07218 R126 2.60415 0.00019 0.00049 0.00060 0.00109 2.60524 R127 2.56287 -0.00006 -0.00040 -0.00044 -0.00084 2.56203 R128 2.75203 -0.00002 0.00007 0.00020 0.00027 2.75230 R129 2.58636 -0.00012 -0.00007 -0.00036 -0.00043 2.58593 R130 2.83414 -0.00000 -0.00002 -0.00011 -0.00013 2.83401 R131 2.76333 0.00029 -0.00048 0.00126 0.00078 2.76411 R132 2.83430 -0.00001 -0.00053 0.00031 -0.00021 2.83409 R133 2.07612 -0.00002 0.00004 -0.00010 -0.00006 2.07606 R134 2.07637 -0.00001 0.00002 -0.00010 -0.00008 2.07629 R135 2.06741 -0.00001 0.00007 -0.00008 -0.00002 2.06740 R136 2.94047 0.00030 -0.00013 0.00094 0.00081 2.94128 R137 2.07286 0.00000 0.00003 -0.00017 -0.00014 2.07272 R138 2.07090 -0.00010 0.00010 -0.00026 -0.00016 2.07075 R139 2.95859 0.00055 -0.00019 0.00037 0.00018 2.95878 R140 2.07612 -0.00010 0.00009 -0.00009 -0.00000 2.07612 R141 2.06989 -0.00001 -0.00016 -0.00008 -0.00024 2.06966 R142 2.38252 0.00002 0.00007 -0.00012 -0.00005 2.38247 R143 2.36976 -0.00052 0.00063 -0.00095 -0.00032 2.36944 R144 2.32337 -0.00057 0.00017 -0.00027 -0.00010 2.32327 R145 2.88024 -0.00020 -0.00020 -0.00013 -0.00033 2.87991 R146 2.07254 -0.00001 -0.00003 -0.00014 -0.00017 2.07237 R147 2.07116 0.00011 0.00010 0.00015 0.00025 2.07141 R148 2.06257 -0.00003 0.00001 -0.00008 -0.00007 2.06250 R149 1.90879 0.00007 0.00022 -0.00002 0.00019 1.90898 R150 1.90821 -0.00002 0.00018 0.00004 0.00022 1.90843 R151 2.31108 0.00020 -0.00007 0.00025 0.00018 2.31127 R152 2.87955 -0.00001 -0.00003 -0.00017 -0.00020 2.87935 R153 2.07018 -0.00002 -0.00006 -0.00003 -0.00009 2.07010 R154 2.06867 -0.00000 0.00000 -0.00003 -0.00003 2.06864 R155 2.06652 0.00002 0.00007 0.00000 0.00007 2.06659 R156 1.93998 -0.00041 -0.00019 -0.00019 -0.00038 1.93960 R157 1.90708 -0.00005 0.00012 -0.00012 -0.00000 1.90707 R158 2.32123 -0.00001 -0.00011 -0.00000 -0.00011 2.32112 R159 2.87008 0.00031 -0.00040 0.00062 0.00022 2.87029 R160 2.06766 0.00010 0.00056 -0.00034 0.00022 2.06788 R161 2.06875 -0.00005 -0.00003 0.00015 0.00012 2.06887 R162 2.06713 -0.00011 -0.00031 -0.00010 -0.00041 2.06672 R163 1.92979 -0.00020 0.00013 -0.00024 -0.00012 1.92967 R164 1.91400 0.00003 -0.00006 0.00006 -0.00001 1.91399 A1 1.97727 -0.00011 -0.00047 -0.00027 -0.00072 1.97655 A2 2.03342 -0.00018 0.00073 -0.00227 -0.00152 2.03189 A3 2.09000 0.00001 -0.00025 -0.00062 -0.00086 2.08914 A4 1.90838 -0.00025 0.00085 -0.00219 -0.00134 1.90704 A5 1.91028 -0.00111 0.00142 -0.00242 -0.00100 1.90928 A6 1.98478 0.00102 -0.00158 0.00276 0.00118 1.98596 A7 1.90080 0.00056 -0.00036 0.00078 0.00042 1.90122 A8 1.84523 -0.00012 -0.00112 0.00160 0.00048 1.84571 A9 1.91205 -0.00006 0.00074 -0.00044 0.00030 1.91235 A10 1.89102 0.00019 -0.00024 -0.00010 -0.00034 1.89067 A11 1.87308 0.00018 -0.00038 0.00097 0.00059 1.87368 A12 1.95322 -0.00093 0.00131 -0.00253 -0.00121 1.95201 A13 1.87716 -0.00011 -0.00010 0.00030 0.00020 1.87736 A14 1.91860 -0.00016 0.00065 -0.00172 -0.00107 1.91753 A15 1.94802 0.00085 -0.00131 0.00317 0.00186 1.94989 A16 2.09273 -0.00116 0.00051 -0.00105 -0.00053 2.09220 A17 2.28224 0.00044 0.00015 -0.00024 -0.00008 2.28216 A18 1.90320 0.00073 -0.00056 0.00133 0.00078 1.90398 A19 1.81920 -0.00057 0.00052 -0.00121 -0.00070 1.81850 A20 2.15828 -0.00027 0.00017 -0.00062 -0.00044 2.15784 A21 1.99262 0.00039 -0.00025 0.00079 0.00051 1.99313 A22 2.13203 -0.00014 0.00003 -0.00023 -0.00019 2.13183 A23 1.81955 -0.00009 -0.00007 -0.00014 -0.00018 1.81937 A24 2.22065 -0.00014 -0.00107 0.00016 -0.00083 2.21982 A25 2.21874 0.00024 0.00083 -0.00057 0.00035 2.21908 A26 1.89016 -0.00046 0.00037 -0.00074 -0.00040 1.88976 A27 2.26692 0.00025 -0.00049 0.00056 0.00009 2.26701 A28 2.12603 0.00021 0.00013 0.00021 0.00036 2.12639 A29 2.12253 -0.00002 -0.00015 -0.00026 -0.00038 2.12215 A30 2.00981 0.00004 -0.00025 0.00074 0.00052 2.01033 A31 2.14806 -0.00002 0.00018 -0.00009 0.00012 2.14818 A32 2.00940 0.00016 0.00126 -0.00041 0.00086 2.01026 A33 2.03438 0.00019 0.00010 0.00050 0.00060 2.03498 A34 2.10556 -0.00041 -0.00150 0.00065 -0.00085 2.10471 A35 1.92689 -0.00054 -0.00065 0.00038 -0.00028 1.92661 A36 1.90540 0.00111 -0.00214 0.00517 0.00303 1.90843 A37 1.98179 0.00074 0.00022 0.00003 0.00024 1.98204 A38 1.92337 0.00018 -0.00185 0.00216 0.00030 1.92367 A39 1.84136 0.00015 0.00097 -0.00151 -0.00054 1.84082 A40 1.88375 -0.00171 0.00356 -0.00651 -0.00294 1.88081 A41 1.91259 -0.00024 0.00148 -0.00079 0.00069 1.91328 A42 1.91582 -0.00107 -0.00068 -0.00069 -0.00137 1.91445 A43 2.00214 0.00290 -0.00360 0.00619 0.00259 2.00473 A44 1.87270 0.00023 0.00064 -0.00139 -0.00075 1.87195 A45 1.87237 -0.00068 0.00061 -0.00045 0.00016 1.87253 A46 1.88354 -0.00128 0.00182 -0.00334 -0.00152 1.88202 A47 1.76161 -0.00664 0.00012 -0.00326 -0.00314 1.75848 A48 2.06832 -0.00062 0.00145 -0.00256 -0.00111 2.06721 A49 2.03140 0.00085 -0.00011 0.00036 0.00025 2.03165 A50 2.17940 -0.00024 -0.00108 0.00180 0.00072 2.18012 A51 2.05679 -0.00005 0.00149 -0.00134 0.00013 2.05692 A52 2.08867 -0.00009 0.00123 -0.00202 -0.00081 2.08785 A53 2.11360 0.00012 -0.00293 0.00259 -0.00036 2.11324 A54 1.90940 -0.00028 -0.00153 0.00041 -0.00111 1.90830 A55 1.93762 0.00005 0.00259 -0.00227 0.00031 1.93793 A56 1.97421 0.00010 -0.00211 0.00294 0.00083 1.97505 A57 1.92876 0.00022 0.00050 -0.00052 -0.00002 1.92874 A58 1.83396 0.00013 0.00036 0.00016 0.00051 1.83446 A59 1.87720 -0.00020 0.00010 -0.00062 -0.00050 1.87670 A60 1.91284 -0.00029 0.00095 -0.00129 -0.00033 1.91250 A61 1.88867 0.00043 -0.00112 0.00106 -0.00006 1.88860 A62 1.96125 -0.00024 0.00026 0.00000 0.00026 1.96151 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-0.01790 D425 2.07931 -0.00002 -0.02443 0.00683 -0.01760 2.06171 D426 -2.15338 -0.00009 -0.02268 0.00551 -0.01716 -2.17054 D427 0.51581 -0.00016 0.01247 0.01342 0.02590 0.54171 D428 -2.66373 0.00034 0.00245 0.02730 0.02976 -2.63398 D429 -1.60581 -0.00025 0.01648 0.01178 0.02827 -1.57754 D430 1.49783 0.00025 0.00646 0.02567 0.03212 1.52996 D431 2.68656 -0.00009 0.01434 0.01333 0.02767 2.71423 D432 -0.49299 0.00041 0.00432 0.02722 0.03153 -0.46146 D433 -1.09663 0.00027 0.01769 0.01789 0.03558 -1.06104 D434 0.98185 0.00022 0.01639 0.01799 0.03438 1.01623 D435 3.08974 0.00012 0.01594 0.01681 0.03276 3.12250 D436 2.02925 0.00016 0.02109 0.01205 0.03313 2.06238 D437 -2.17545 0.00012 0.01979 0.01214 0.03193 -2.14352 D438 -0.06756 0.00001 0.01934 0.01097 0.03031 -0.03725 D439 -1.91694 -0.00007 -0.00641 -0.00196 -0.00837 -1.92531 D440 0.20002 -0.00008 -0.00598 -0.00224 -0.00821 0.19181 D441 2.32921 -0.00007 -0.00625 -0.00194 -0.00819 2.32101 D442 1.17919 0.00001 -0.00402 -0.00412 -0.00814 1.17105 D443 -2.98703 -0.00000 -0.00359 -0.00440 -0.00799 -2.99502 D444 -0.85785 0.00001 -0.00387 -0.00410 -0.00797 -0.86582 D445 -1.80626 0.00024 0.02196 0.00858 0.03054 -1.77572 D446 0.30417 0.00025 0.02211 0.00777 0.02988 0.33405 D447 2.42082 0.00020 0.02296 0.00704 0.03000 2.45081 D448 1.33288 -0.00011 0.01846 0.00594 0.02440 1.35728 D449 -2.83988 -0.00011 0.01862 0.00512 0.02374 -2.81613 D450 -0.72323 -0.00015 0.01947 0.00440 0.02386 -0.69937 Item Value Threshold Converged? Maximum Force 0.006640 0.002500 NO RMS Force 0.000466 0.001667 YES Maximum Displacement 0.282822 0.010000 NO RMS Displacement 0.026783 0.006667 NO Predicted change in Energy=-2.575971D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 03:30:48 2025, MaxMem= 4026531840 cpu: 7.1 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.443156 6.364317 18.144115 2 1 0 21.862399 5.425198 18.158603 3 6 0 21.247579 6.930967 19.480896 4 1 0 20.174880 7.006487 19.687932 5 6 0 21.902685 5.994240 20.541193 6 1 0 22.993946 6.076471 20.447469 7 1 0 21.626459 6.375645 21.528623 8 6 0 21.482409 4.568384 20.360407 9 7 0 21.979139 3.831030 19.294501 10 6 0 21.317968 2.681984 19.357515 11 1 0 21.479416 1.861197 18.675572 12 7 0 20.425596 2.603945 20.393271 13 6 0 20.539334 3.815633 21.029201 14 1 0 19.947542 4.060409 21.896837 15 6 0 21.803154 8.352510 19.637813 16 8 0 21.472194 9.071251 20.573011 17 7 0 13.051547 2.935832 26.393348 18 1 0 13.543146 2.811545 27.270727 19 6 0 13.876032 2.799675 25.193654 20 1 0 14.138300 3.785648 24.797328 21 6 0 15.152168 2.007612 25.538466 22 1 0 14.878468 1.040043 25.972742 23 1 0 15.717825 1.804800 24.625250 24 16 0 16.279075 2.838534 26.724614 25 6 0 13.165973 2.067441 24.037781 26 8 0 13.493271 2.340584 22.879997 27 7 0 12.298982 3.626108 20.118243 28 1 0 13.086652 4.226002 20.320528 29 6 0 12.355884 2.814855 18.917269 30 1 0 11.491471 3.042085 18.284997 31 6 0 13.666802 3.058916 18.146959 32 1 0 14.515592 2.729314 18.753932 33 1 0 13.643031 2.459127 17.233831 34 16 0 13.923544 4.839012 17.744703 35 6 0 12.259127 1.301984 19.201919 36 8 0 11.749530 0.548429 18.363001 37 7 0 12.823871 0.876095 20.354035 38 1 0 13.083281 1.544846 21.080666 39 6 0 12.836083 -0.543378 20.711113 40 1 0 12.966900 -1.103216 19.781066 41 6 0 13.983617 -0.896322 21.674718 42 1 0 13.857918 -0.342594 22.608234 43 1 0 13.872163 -1.961003 21.918463 44 6 0 15.348245 -0.651380 21.110001 45 7 0 15.897363 -1.477167 20.145771 46 6 0 17.091717 -0.959824 19.925784 47 1 0 17.811544 -1.377796 19.238204 48 7 0 17.386645 0.151255 20.699524 49 6 0 16.256493 0.341854 21.442312 50 1 0 16.154938 1.158348 22.138627 51 6 0 11.449481 -0.867768 21.304391 52 8 0 11.202033 -0.854040 22.515039 53 26 0 19.005313 1.245528 20.651196 54 6 0 20.727974 -1.078308 18.838658 55 6 0 20.295017 0.054018 23.524006 56 6 0 17.247589 3.636690 22.425133 57 6 0 17.704378 2.521198 17.741272 58 7 0 20.248202 -0.184194 21.083453 59 6 0 20.886442 -1.057639 20.214494 60 6 0 21.737926 -1.989583 20.942762 61 6 0 21.606485 -1.668890 22.269522 62 6 0 20.684223 -0.549664 22.342176 63 6 0 22.265027 -2.329403 23.441234 64 6 0 22.588802 -3.051348 20.312315 65 6 0 24.012262 -2.571654 19.907138 66 6 0 25.115785 -2.828527 20.959939 67 8 0 26.251957 -2.363266 20.678467 68 8 0 24.859453 -3.501561 21.995603 69 7 0 18.797173 1.750928 22.609005 70 6 0 19.413278 1.126980 23.654086 71 6 0 19.033069 1.722051 24.916431 72 6 0 18.159996 2.742751 24.611287 73 6 0 18.025372 2.745319 23.159975 74 6 0 19.532779 1.269435 26.258120 75 6 0 17.467391 3.699659 25.537287 76 6 0 18.415454 4.546829 26.399148 77 7 0 17.720978 2.805872 20.170285 78 6 0 17.112301 3.667154 21.038383 79 6 0 16.291201 4.623126 20.325368 80 6 0 16.425887 4.321649 18.988058 81 6 0 17.320387 3.170139 18.923487 82 6 0 15.470451 5.692162 20.988754 83 6 0 15.802590 4.982497 17.792487 84 6 0 16.132107 6.476525 17.640014 85 7 0 19.167270 0.785469 18.671987 86 6 0 18.543942 1.428720 17.623981 87 6 0 18.916806 0.810469 16.359071 88 6 0 19.780598 -0.207891 16.658000 89 6 0 19.916406 -0.197352 18.114346 90 6 0 18.415431 1.246722 15.014681 91 6 0 20.471759 -1.181447 15.750425 92 6 0 19.886745 -2.623425 15.782340 93 6 0 20.938812 -3.714103 16.176109 94 8 0 21.859698 -3.362025 16.961918 95 8 0 20.725282 -4.849130 15.687987 96 1 0 17.327895 1.119764 14.924846 97 1 0 18.633062 2.305611 14.818247 98 1 0 18.879468 0.660786 14.215788 99 1 0 14.896821 5.282332 21.831167 100 1 0 16.098539 6.499376 21.390535 101 1 0 14.760590 6.141779 20.290045 102 1 0 19.648402 0.180403 26.292836 103 1 0 20.515011 1.702637 26.495023 104 1 0 18.838684 1.549429 27.055014 105 1 0 22.540152 -1.598550 24.212292 106 1 0 21.597047 -3.064358 23.915438 107 1 0 23.177601 -2.846157 23.117478 108 1 0 19.079409 -2.691263 16.524368 109 1 0 19.438971 -2.889681 14.818957 110 1 0 15.782407 7.059002 18.496976 111 1 0 17.215187 6.618074 17.555157 112 1 0 15.662477 6.883801 16.736686 113 1 0 19.029863 3.925435 27.056804 114 1 0 19.089034 5.108932 25.743499 115 1 0 17.856086 5.258916 27.016891 116 1 0 24.304640 -3.091337 18.986562 117 1 0 24.016570 -1.504413 19.657571 118 1 0 20.446966 -0.793815 14.724669 119 1 0 21.525201 -1.264096 16.040583 120 1 0 22.715225 -3.881639 21.012978 121 1 0 22.098283 -3.436143 19.410802 122 1 0 17.302143 2.907758 16.811499 123 1 0 16.689891 4.386377 22.975041 124 1 0 20.724443 -0.348227 24.434365 125 1 0 21.260745 -1.842894 18.269069 126 1 0 16.148209 4.479733 16.887173 127 1 0 16.843375 4.385066 24.959002 128 6 0 20.515789 6.603538 17.162312 129 8 0 19.698784 7.520224 17.222893 130 6 0 20.597887 5.651981 15.974741 131 1 0 21.574255 5.725424 15.480824 132 1 0 20.474701 4.613660 16.303752 133 1 0 19.813325 5.907437 15.260304 134 7 0 22.749749 8.712023 18.718790 135 1 0 22.830743 8.164361 17.873813 136 1 0 23.039332 9.679440 18.707168 137 6 0 11.972120 3.787828 26.407739 138 8 0 11.511201 4.286581 25.390538 139 6 0 11.343626 4.024158 27.775495 140 1 0 10.358498 3.545705 27.800186 141 1 0 11.940574 3.638660 28.608177 142 1 0 11.189322 5.098614 27.908447 143 7 0 12.306892 1.091223 24.385572 144 1 0 11.893643 0.465690 23.684561 145 1 0 12.073912 0.960122 25.358699 146 6 0 11.124564 3.799257 20.798723 147 8 0 10.107449 3.178749 20.500186 148 6 0 11.171499 4.794681 21.945008 149 1 0 11.238077 4.266299 22.900947 150 1 0 12.020763 5.482326 21.878060 151 1 0 10.240573 5.368677 21.942987 152 7 0 10.511552 -1.159934 20.364954 153 1 0 10.710619 -0.846283 19.413787 154 1 0 9.548160 -1.132624 20.676365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0242860 0.0160715 0.0152704 Leave Link 202 at Tue Apr 1 03:30:48 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18650.0997904916 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 03:30:48 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74556 LenP2D= 215100. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1283 1289 1303 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 03:30:52 2025, MaxMem= 4026531840 cpu: 62.2 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 03:30:52 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.011597 0.015604 -0.007364 Rot= 1.000000 -0.000230 0.000080 -0.000061 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92767267979 Leave Link 401 at Tue Apr 1 03:31:02 2025, MaxMem= 4026531840 cpu: 186.5 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.79406839227 DIIS: error= 1.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.79406839227 IErMin= 1 ErrMin= 1.41D-03 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-03 BMatP= 3.64D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.934 Goal= None Shift= 0.000 GapD= 0.934 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.40D-05 MaxDP=9.66D-03 OVMax= 2.59D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.40D-05 CP: 1.00D+00 E= -4819.79982661541 Delta-E= -0.005758223142 Rises=F Damp=F DIIS: error= 8.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79982661541 IErMin= 2 ErrMin= 8.42D-04 ErrMax= 8.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-04 BMatP= 3.64D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.42D-03 Coeff-Com: 0.568D-01 0.943D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.563D-01 0.944D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=6.83D-02 DE=-5.76D-03 OVMax= 1.99D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.29D-04 CP: 1.00D+00 1.96D-01 E= -4819.74007639075 Delta-E= 0.059750224667 Rises=F Damp=F DIIS: error= 9.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79982661541 IErMin= 2 ErrMin= 8.42D-04 ErrMax= 9.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-02 BMatP= 4.49D-04 IDIUse=3 WtCom= 9.48D-02 WtEn= 9.05D-01 Coeff-Com: -0.401D-01 0.972D+00 0.678D-01 Coeff-En: 0.000D+00 0.950D+00 0.500D-01 Coeff: -0.380D-02 0.952D+00 0.517D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=4.45D-02 DE= 5.98D-02 OVMax= 9.94D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.89D-05 CP: 1.00D+00 5.43D-01 5.24D-01 E= -4819.78847860536 Delta-E= -0.048402214608 Rises=F Damp=F DIIS: error= 3.39D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79982661541 IErMin= 2 ErrMin= 8.42D-04 ErrMax= 3.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-03 BMatP= 4.49D-04 IDIUse=3 WtCom= 1.47D-01 WtEn= 8.53D-01 Coeff-Com: -0.545D-01 0.873D+00-0.815D-03 0.182D+00 Coeff-En: 0.000D+00 0.857D+00 0.000D+00 0.143D+00 Coeff: -0.799D-02 0.860D+00-0.119D-03 0.149D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=8.31D-05 MaxDP=1.65D-02 DE=-4.84D-02 OVMax= 8.21D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 8.43D-01 2.41D-01 1.09D-01 E= -4819.79822516966 Delta-E= -0.009746564308 Rises=F Damp=F DIIS: error= 2.09D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.79982661541 IErMin= 2 ErrMin= 8.42D-04 ErrMax= 2.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-03 BMatP= 4.49D-04 IDIUse=3 WtCom= 1.80D-01 WtEn= 8.20D-01 Coeff-Com: -0.467D-01 0.665D+00-0.524D-01 0.124D+00 0.311D+00 Coeff-En: 0.000D+00 0.692D+00 0.000D+00 0.000D+00 0.308D+00 Coeff: -0.840D-02 0.687D+00-0.942D-02 0.222D-01 0.309D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.61D-05 MaxDP=1.96D-02 DE=-9.75D-03 OVMax= 8.70D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.11D-05 CP: 1.00D+00 9.31D-01 9.41D-02 1.16D+00 -1.31D+00 E= -4819.79739602525 Delta-E= 0.000829144410 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.79982661541 IErMin= 2 ErrMin= 8.42D-04 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-03 BMatP= 4.49D-04 IDIUse=3 WtCom= 1.96D-01 WtEn= 8.04D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.401D-01 0.547D+00-0.341D-01 0.118D-01 0.419D+00 0.962D-01 Coeff-En: 0.000D+00 0.631D+00 0.000D+00 0.000D+00 0.296D+00 0.729D-01 Coeff: -0.787D-02 0.615D+00-0.669D-02 0.231D-02 0.320D+00 0.775D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.39D-05 MaxDP=8.72D-03 DE= 8.29D-04 OVMax= 4.61D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 5.99D-06 CP: 1.00D+00 9.71D-01 9.61D-02 3.15D-01 2.92D-01 CP: 2.93D-02 E= -4819.80023875304 Delta-E= -0.002842727787 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80023875304 IErMin= 7 ErrMin= 4.30D-04 ErrMax= 4.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 4.49D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 EnCoef did 5 forward-backward iterations Coeff-Com: -0.249D-01 0.306D+00 0.190D-01-0.120D+00 0.335D+00 0.919D-01 Coeff-Com: 0.393D+00 Coeff-En: 0.000D+00 0.314D+00 0.000D+00 0.000D+00 0.150D+00 0.000D+00 Coeff-En: 0.536D+00 Coeff: -0.248D-01 0.306D+00 0.190D-01-0.119D+00 0.334D+00 0.915D-01 Coeff: 0.393D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.81D-03 DE=-2.84D-03 OVMax= 9.55D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.93D-06 CP: 1.00D+00 1.01D+00 7.16D-02 1.63D-01 2.39D-01 CP: 1.81D-01 4.61D-01 E= -4819.80034704986 Delta-E= -0.000108296819 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80034704986 IErMin= 8 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.57D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 EnCoef did 2 forward-backward iterations Coeff-Com: -0.752D-02 0.807D-01 0.418D-02-0.418D-01 0.152D+00 0.129D-01 Coeff-Com: 0.226D+00 0.573D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.360D-01 0.000D+00 Coeff-En: 0.398D-01 0.924D+00 Coeff: -0.751D-02 0.806D-01 0.417D-02-0.418D-01 0.152D+00 0.129D-01 Coeff: 0.226D+00 0.574D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=3.84D-04 DE=-1.08D-04 OVMax= 2.16D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 1.01D+00 7.87D-02 1.87D-01 2.77D-01 CP: 1.94D-01 4.97D-01 5.75D-01 E= -4819.80035457303 Delta-E= -0.000007523169 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80035457303 IErMin= 9 ErrMin= 5.69D-05 ErrMax= 5.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.269D-01-0.737D-03-0.457D-02 0.628D-01-0.188D-01 Coeff-Com: 0.129D+00 0.463D+00 0.345D+00 Coeff: -0.294D-02 0.269D-01-0.737D-03-0.457D-02 0.628D-01-0.188D-01 Coeff: 0.129D+00 0.463D+00 0.345D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.61D-04 DE=-7.52D-06 OVMax= 1.52D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 7.33D-07 CP: 1.00D+00 1.00D+00 8.23D-02 1.77D-01 3.01D-01 CP: 1.65D-01 5.07D-01 8.23D-01 4.38D-01 E= -4819.80035889889 Delta-E= -0.000004325859 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80035889889 IErMin=10 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 4.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-03 0.603D-02-0.513D-03 0.149D-02 0.228D-01-0.215D-01 Coeff-Com: 0.746D-01 0.249D+00 0.248D+00 0.421D+00 Coeff: -0.975D-03 0.603D-02-0.513D-03 0.149D-02 0.228D-01-0.215D-01 Coeff: 0.746D-01 0.249D+00 0.248D+00 0.421D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.68D-07 MaxDP=1.49D-04 DE=-4.33D-06 OVMax= 8.23D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.20D-07 CP: 1.00D+00 1.00D+00 8.36D-02 1.69D-01 3.27D-01 CP: 1.45D-01 5.53D-01 8.12D-01 5.56D-01 7.73D-01 E= -4819.80035955524 Delta-E= -0.000000656353 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80035955524 IErMin=11 ErrMin= 6.66D-06 ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 5.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.569D-02 0.529D-03-0.110D-02 0.307D-03-0.994D-02 Coeff-Com: 0.204D-01 0.440D-01 0.769D-01 0.296D+00 0.578D+00 Coeff: 0.265D-03-0.569D-02 0.529D-03-0.110D-02 0.307D-03-0.994D-02 Coeff: 0.204D-01 0.440D-01 0.769D-01 0.296D+00 0.578D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=7.78D-05 DE=-6.56D-07 OVMax= 5.02D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.00D+00 8.26D-02 1.64D-01 3.35D-01 CP: 1.44D-01 5.75D-01 8.38D-01 6.08D-01 1.11D+00 CP: 1.04D+00 E= -4819.80035961206 Delta-E= -0.000000056822 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80035961206 IErMin=11 ErrMin= 6.66D-06 ErrMax= 6.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-08 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-03-0.576D-02 0.413D-03-0.854D-03-0.236D-02-0.331D-02 Coeff-Com: 0.412D-04-0.500D-02 0.186D-01 0.163D+00 0.462D+00 0.373D+00 Coeff: 0.389D-03-0.576D-02 0.413D-03-0.854D-03-0.236D-02-0.331D-02 Coeff: 0.412D-04-0.500D-02 0.186D-01 0.163D+00 0.462D+00 0.373D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=3.42D-05 DE=-5.68D-08 OVMax= 1.39D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.00D+00 8.26D-02 1.65D-01 3.33D-01 CP: 1.45D-01 5.78D-01 8.56D-01 6.34D-01 1.21D+00 CP: 1.31D+00 8.45D-01 E= -4819.80035965061 Delta-E= -0.000000038544 Rises=F Damp=F DIIS: error= 6.31D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80035965061 IErMin=13 ErrMin= 6.31D-06 ErrMax= 6.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 4.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.152D-02-0.171D-03 0.591D-03 0.321D-03 0.237D-02 Coeff-Com: -0.127D-01-0.162D-01-0.155D-01 0.208D-02 0.114D+00 0.229D+00 Coeff-Com: 0.698D+00 Coeff: 0.148D-03-0.152D-02-0.171D-03 0.591D-03 0.321D-03 0.237D-02 Coeff: -0.127D-01-0.162D-01-0.155D-01 0.208D-02 0.114D+00 0.229D+00 Coeff: 0.698D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=4.97D-05 DE=-3.85D-08 OVMax= 2.37D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 7.87D-08 CP: 1.00D+00 1.00D+00 8.27D-02 1.67D-01 3.31D-01 CP: 1.48D-01 5.78D-01 8.79D-01 6.78D-01 1.40D+00 CP: 1.59D+00 1.30D+00 1.35D+00 E= -4819.80035968024 Delta-E= -0.000000029635 Rises=F Damp=F DIIS: error= 5.14D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80035968024 IErMin=14 ErrMin= 5.14D-06 ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.236D-02-0.462D-03 0.162D-02 0.225D-02 0.384D-02 Coeff-Com: -0.132D-01-0.120D-01-0.270D-01-0.100D+00-0.173D+00-0.584D-01 Coeff-Com: 0.683D+00 0.691D+00 Coeff: -0.114D-03 0.236D-02-0.462D-03 0.162D-02 0.225D-02 0.384D-02 Coeff: -0.132D-01-0.120D-01-0.270D-01-0.100D+00-0.173D+00-0.584D-01 Coeff: 0.683D+00 0.691D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=6.27D-05 DE=-2.96D-08 OVMax= 2.63D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 5.28D-08 CP: 1.00D+00 1.00D+00 8.28D-02 1.68D-01 3.31D-01 CP: 1.49D-01 5.83D-01 9.05D-01 7.24D-01 1.63D+00 CP: 1.94D+00 1.71D+00 2.24D+00 1.51D+00 E= -4819.80035970628 Delta-E= -0.000000026037 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80035970628 IErMin=15 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03 0.240D-02-0.270D-03 0.825D-03 0.183D-02 0.166D-02 Coeff-Com: -0.425D-02-0.551D-02-0.167D-01-0.814D-01-0.169D+00-0.158D+00 Coeff-Com: 0.256D+00 0.417D+00 0.756D+00 Coeff: -0.143D-03 0.240D-02-0.270D-03 0.825D-03 0.183D-02 0.166D-02 Coeff: -0.425D-02-0.551D-02-0.167D-01-0.814D-01-0.169D+00-0.158D+00 Coeff: 0.256D+00 0.417D+00 0.756D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=4.73D-05 DE=-2.60D-08 OVMax= 2.27D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 4.20D-08 CP: 1.00D+00 1.00D+00 8.28D-02 1.68D-01 3.33D-01 CP: 1.49D-01 5.89D-01 9.23D-01 7.60D-01 1.79D+00 CP: 2.25D+00 2.06D+00 2.97D+00 2.38D+00 1.32D+00 E= -4819.80035971422 Delta-E= -0.000000007945 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80035971422 IErMin=16 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-04 0.801D-03 0.378D-04-0.141D-03 0.436D-03-0.519D-03 Coeff-Com: 0.292D-02-0.262D-03-0.264D-02-0.239D-01-0.546D-01-0.107D+00 Coeff-Com: -0.860D-01-0.507D-01 0.716D+00 0.606D+00 Coeff: -0.592D-04 0.801D-03 0.378D-04-0.141D-03 0.436D-03-0.519D-03 Coeff: 0.292D-02-0.262D-03-0.264D-02-0.239D-01-0.546D-01-0.107D+00 Coeff: -0.860D-01-0.507D-01 0.716D+00 0.606D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=3.73D-05 DE=-7.95D-09 OVMax= 1.72D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 6.98D-08 CP: 1.00D+00 1.00D+00 8.29D-02 1.68D-01 3.34D-01 CP: 1.49D-01 5.92D-01 9.35D-01 7.84D-01 1.91D+00 CP: 2.44D+00 2.33D+00 3.00D+00 3.00D+00 2.24D+00 CP: 1.30D+00 E= -4819.80035971865 Delta-E= -0.000000004424 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80035971865 IErMin=17 ErrMin= 2.67D-07 ErrMax= 2.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-06-0.131D-03 0.756D-04-0.245D-03-0.196D-03-0.690D-03 Coeff-Com: 0.274D-02 0.138D-02 0.297D-02 0.596D-02 0.119D-01-0.229D-01 Coeff-Com: -0.113D+00-0.186D+00 0.268D+00 0.423D+00 0.607D+00 Coeff: -0.894D-06-0.131D-03 0.756D-04-0.245D-03-0.196D-03-0.690D-03 Coeff: 0.274D-02 0.138D-02 0.297D-02 0.596D-02 0.119D-01-0.229D-01 Coeff: -0.113D+00-0.186D+00 0.268D+00 0.423D+00 0.607D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=1.92D-05 DE=-4.42D-09 OVMax= 8.56D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 1.00D+00 8.29D-02 1.68D-01 3.35D-01 CP: 1.48D-01 5.93D-01 9.40D-01 7.92D-01 1.96D+00 CP: 2.53D+00 2.45D+00 3.00D+00 3.00D+00 2.71D+00 CP: 1.89D+00 1.51D+00 E= -4819.80035971981 Delta-E= -0.000000001164 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.80035971981 IErMin=17 ErrMin= 2.67D-07 ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-04-0.623D-03 0.449D-04-0.129D-03-0.494D-03-0.206D-03 Coeff-Com: 0.528D-03 0.202D-02 0.531D-02 0.203D-01 0.426D-01 0.480D-01 Coeff-Com: -0.373D-01-0.159D+00-0.193D+00 0.440D-01 0.484D+00 0.745D+00 Coeff: 0.363D-04-0.623D-03 0.449D-04-0.129D-03-0.494D-03-0.206D-03 Coeff: 0.528D-03 0.202D-02 0.531D-02 0.203D-01 0.426D-01 0.480D-01 Coeff: -0.373D-01-0.159D+00-0.193D+00 0.440D-01 0.484D+00 0.745D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.28D-08 MaxDP=1.66D-05 DE=-1.16D-09 OVMax= 8.15D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.00D+00 8.29D-02 1.68D-01 3.35D-01 CP: 1.49D-01 5.93D-01 9.43D-01 7.98D-01 1.99D+00 CP: 2.60D+00 2.56D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.46D+00 2.06D+00 1.89D+00 E= -4819.80035972131 Delta-E= -0.000000001495 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80035972131 IErMin=17 ErrMin= 2.67D-07 ErrMax= 4.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-04-0.391D-03-0.348D-05 0.242D-04-0.364D-03 0.238D-03 Coeff-Com: -0.108D-02 0.128D-02 0.343D-02 0.124D-01 0.209D-01 0.474D-01 Coeff-Com: 0.415D-01-0.334D-01-0.280D+00-0.169D+00 0.234D-01 0.582D+00 Coeff-Com: 0.752D+00 Coeff: 0.280D-04-0.391D-03-0.348D-05 0.242D-04-0.364D-03 0.238D-03 Coeff: -0.108D-02 0.128D-02 0.343D-02 0.124D-01 0.209D-01 0.474D-01 Coeff: 0.415D-01-0.334D-01-0.280D+00-0.169D+00 0.234D-01 0.582D+00 Coeff: 0.752D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=1.14D-05 DE=-1.50D-09 OVMax= 6.21D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.00D+00 8.29D-02 1.68D-01 3.35D-01 CP: 1.49D-01 5.92D-01 9.45D-01 8.02D-01 2.01D+00 CP: 2.65D+00 2.63D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.49D+00 2.68D+00 1.91D+00 E= -4819.80035972156 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80035972156 IErMin=20 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.974D-05-0.856D-04-0.613D-05 0.535D-04-0.182D-03 0.220D-03 Coeff-Com: -0.955D-03 0.285D-03 0.986D-03 0.269D-02-0.998D-03 0.206D-01 Coeff-Com: 0.520D-01 0.293D-01-0.152D+00-0.160D+00-0.193D+00 0.142D+00 Coeff-Com: 0.616D+00 0.643D+00 Coeff: 0.974D-05-0.856D-04-0.613D-05 0.535D-04-0.182D-03 0.220D-03 Coeff: -0.955D-03 0.285D-03 0.986D-03 0.269D-02-0.998D-03 0.206D-01 Coeff: 0.520D-01 0.293D-01-0.152D+00-0.160D+00-0.193D+00 0.142D+00 Coeff: 0.616D+00 0.643D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=7.94D-06 DE=-2.51D-10 OVMax= 4.27D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.80035972088 Delta-E= 0.000000000680 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80035972156 IErMin=19 ErrMin= 1.74D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 2.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-06 0.427D-04 0.462D-05 0.107D-04 0.246D-04-0.249D-03 Coeff-Com: -0.518D-03-0.628D-03-0.162D-02-0.571D-02-0.840D-04 0.207D-01 Coeff-Com: 0.207D-01-0.333D-02-0.523D-01-0.150D+00-0.959D-01 0.218D+00 Coeff-Com: 0.480D+00 0.571D+00 Coeff: -0.518D-06 0.427D-04 0.462D-05 0.107D-04 0.246D-04-0.249D-03 Coeff: -0.518D-03-0.628D-03-0.162D-02-0.571D-02-0.840D-04 0.207D-01 Coeff: 0.207D-01-0.333D-02-0.523D-01-0.150D+00-0.959D-01 0.218D+00 Coeff: 0.480D+00 0.571D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.51D-06 DE= 6.80D-10 OVMax= 1.44D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 E= -4819.80035972112 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.80035972156 IErMin=18 ErrMin= 1.74D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-11 BMatP= 2.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-05 0.540D-04 0.874D-04-0.188D-04-0.428D-04-0.471D-03 Coeff-Com: -0.852D-03-0.187D-02-0.376D-02-0.395D-02 0.584D-02 0.747D-02 Coeff-Com: 0.326D-01-0.699D-02-0.708D-01-0.101D+00 0.246D-01 0.202D+00 Coeff-Com: 0.450D+00 0.468D+00 Coeff: -0.285D-05 0.540D-04 0.874D-04-0.188D-04-0.428D-04-0.471D-03 Coeff: -0.852D-03-0.187D-02-0.376D-02-0.395D-02 0.584D-02 0.747D-02 Coeff: 0.326D-01-0.699D-02-0.708D-01-0.101D+00 0.246D-01 0.202D+00 Coeff: 0.450D+00 0.468D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.19D-09 MaxDP=1.12D-06 DE=-2.44D-10 OVMax= 4.28D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 2.43D-09 CP: 1.00D+00 1.28D+00 E= -4819.80035972157 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80035972157 IErMin=20 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 2.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-05 0.750D-04-0.359D-04 0.641D-04-0.124D-03-0.353D-03 Coeff-Com: 0.177D-03 0.187D-02-0.222D-02-0.850D-02-0.115D-01 0.312D-01 Coeff-Com: 0.216D-01 0.160D-01-0.317D-01-0.794D-01-0.570D-01 0.112D+00 Coeff-Com: 0.357D+00 0.651D+00 Coeff: -0.606D-05 0.750D-04-0.359D-04 0.641D-04-0.124D-03-0.353D-03 Coeff: 0.177D-03 0.187D-02-0.222D-02-0.850D-02-0.115D-01 0.312D-01 Coeff: 0.216D-01 0.160D-01-0.317D-01-0.794D-01-0.570D-01 0.112D+00 Coeff: 0.357D+00 0.651D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=5.81D-07 DE=-4.51D-10 OVMax= 2.60D-06 SCF Done: E(RB3LYP) = -4819.80035972 A.U. after 23 cycles NFock= 23 Conv=0.36D-08 -V/T= 2.0168 KE= 4.740372640943D+03 PE=-4.866841855266D+04 EE= 2.045814576151D+04 Leave Link 502 at Tue Apr 1 03:40:07 2025, MaxMem= 4026531840 cpu: 9784.7 elap: 544.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 03:40:07 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74556 LenP2D= 215100. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 03:40:08 2025, MaxMem= 4026531840 cpu: 13.0 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 03:40:08 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 03:41:27 2025, MaxMem= 4026531840 cpu: 1414.0 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.60521074D+01 1.69231698D+00-7.28104392D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000130757 0.000523908 -0.000052267 2 1 0.000053798 -0.000092297 -0.000201287 3 6 -0.000130425 -0.000172229 0.000166544 4 1 0.000105658 0.000104016 -0.000222217 5 6 -0.000188703 -0.000157529 0.000012437 6 1 0.000105104 -0.000017580 0.000066276 7 1 -0.000002598 0.000077226 -0.000033446 8 6 -0.000065415 -0.000209185 -0.000128427 9 7 0.000371311 0.000034665 0.000169614 10 6 -0.000370774 -0.000004521 0.000160403 11 1 -0.000012146 0.000042599 -0.000026530 12 7 0.000115500 0.000088187 -0.000283941 13 6 -0.000019867 0.000212033 -0.000000613 14 1 -0.000002839 0.000015197 -0.000029815 15 6 0.000111580 -0.000152229 -0.000075403 16 8 -0.000038332 0.000041835 0.000139361 17 7 -0.000035279 0.000294611 -0.000057778 18 1 0.000096457 -0.000032634 -0.000021470 19 6 -0.000026178 -0.000052225 0.000189912 20 1 -0.000016820 0.000068006 0.000047357 21 6 0.000135654 -0.000094206 -0.000221474 22 1 -0.000023245 0.000048000 0.000020870 23 1 -0.000000093 -0.000028631 -0.000004060 24 16 -0.000364114 -0.000091720 0.000132413 25 6 0.000426600 -0.000375531 -0.000075790 26 8 -0.000118418 0.000171180 0.000029026 27 7 -0.000297986 -0.000185938 0.000328078 28 1 -0.000037708 -0.000076430 0.000005529 29 6 0.000139717 0.000085809 -0.000067994 30 1 -0.000038630 -0.000027601 0.000084631 31 6 0.000111063 0.000073547 0.000045850 32 1 0.000061316 -0.000000486 -0.000053058 33 1 0.000080357 -0.000007362 -0.000035525 34 16 -0.000061865 0.000057029 -0.000142620 35 6 -0.000127325 -0.000148577 -0.000153784 36 8 0.000133914 -0.000021731 0.000044872 37 7 -0.000091516 0.000207308 -0.000027549 38 1 0.000097564 0.000095318 0.000082943 39 6 -0.000274370 0.000271884 -0.000011435 40 1 0.000079270 -0.000033588 0.000050534 41 6 -0.000070975 -0.000044681 0.000029486 42 1 -0.000059688 0.000040673 -0.000007510 43 1 -0.000011482 0.000033626 0.000044786 44 6 0.000241417 0.000114184 -0.000157218 45 7 -0.000111801 -0.000214312 0.000040797 46 6 -0.000018078 0.000415002 0.000071906 47 1 0.000039901 0.000002844 -0.000020089 48 7 0.000131942 -0.000511677 -0.000092529 49 6 -0.000226234 0.000073892 0.000097254 50 1 0.000004774 0.000028640 -0.000005912 51 6 0.000728851 -0.001840867 0.000041442 52 8 -0.000383526 0.000785418 -0.000070511 53 26 0.000103049 0.000010395 0.000135650 54 6 -0.000136727 0.000192894 -0.000070230 55 6 0.000220150 -0.000154820 -0.000148448 56 6 -0.000003044 -0.000098562 0.000136120 57 6 -0.000034790 0.000165528 0.000053624 58 7 -0.000061857 0.000067526 -0.000187003 59 6 0.000220302 -0.000153141 0.000074060 60 6 -0.000316216 -0.000165594 0.000115255 61 6 0.000174882 0.000228754 -0.000292537 62 6 -0.000283567 -0.000127765 0.000400962 63 6 0.000333843 0.000191189 -0.000097690 64 6 0.000127752 0.000205009 -0.000268164 65 6 -0.000223750 0.000506839 0.000142469 66 6 0.000541690 -0.001091488 -0.000419753 67 8 -0.000213760 0.000379816 0.000173408 68 8 -0.000322782 0.000411012 0.000381415 69 7 0.000189030 -0.000257554 0.000097340 70 6 -0.000310268 0.000208235 0.000022052 71 6 0.000040213 -0.000093665 -0.000079223 72 6 -0.000035901 0.000130754 -0.000003740 73 6 -0.000080467 0.000189199 0.000021411 74 6 0.000008973 0.000047717 -0.000005678 75 6 0.000197351 0.000071353 0.000025182 76 6 -0.000069079 -0.000054552 0.000033467 77 7 0.000104066 0.000151188 0.000170814 78 6 -0.000174999 -0.000123802 -0.000238502 79 6 0.000158984 -0.000032774 0.000223527 80 6 0.000001478 -0.000084759 -0.000151126 81 6 -0.000136054 0.000136005 -0.000094378 82 6 -0.000025792 0.000011525 0.000084562 83 6 0.000095461 -0.000082603 -0.000107100 84 6 0.000092156 0.000025254 0.000082395 85 7 -0.000001225 0.000282308 -0.000003270 86 6 -0.000149204 -0.000427434 0.000032525 87 6 -0.000006629 0.000163921 0.000243336 88 6 -0.000199415 0.000017728 -0.000384119 89 6 0.000298338 -0.000200239 0.000121396 90 6 0.000041548 -0.000034874 -0.000066935 91 6 0.000154662 0.000124614 0.000202321 92 6 -0.000167815 0.000143170 -0.000412278 93 6 0.000440899 -0.000904461 0.000552266 94 8 -0.000094540 0.000278061 -0.000086836 95 8 -0.000148605 0.000371056 -0.000220717 96 1 -0.000000027 0.000024275 -0.000003932 97 1 -0.000010917 0.000014105 -0.000019067 98 1 0.000003713 -0.000026519 0.000023336 99 1 0.000053587 -0.000056288 -0.000036426 100 1 -0.000039863 0.000073428 -0.000055446 101 1 -0.000018887 -0.000000394 -0.000037082 102 1 -0.000036023 -0.000011838 0.000011555 103 1 0.000025224 -0.000029367 0.000010607 104 1 0.000013319 0.000007749 0.000009007 105 1 0.000010587 -0.000057167 0.000016522 106 1 -0.000007527 -0.000037370 -0.000055584 107 1 -0.000026379 -0.000225579 0.000080891 108 1 0.000119176 -0.000019247 0.000087506 109 1 -0.000157883 0.000036064 0.000052429 110 1 -0.000051444 -0.000015108 0.000020136 111 1 -0.000067482 -0.000031978 -0.000048141 112 1 -0.000023194 -0.000007318 -0.000006598 113 1 0.000015115 -0.000009930 -0.000002017 114 1 0.000032421 0.000002690 -0.000010796 115 1 -0.000002678 -0.000019530 -0.000019838 116 1 0.000133989 -0.000154926 0.000128332 117 1 -0.000054810 0.000037777 -0.000112689 118 1 0.000005993 -0.000022397 -0.000028055 119 1 -0.000071604 -0.000038160 0.000057001 120 1 -0.000071321 -0.000079067 -0.000035640 121 1 -0.000031941 -0.000070738 0.000053005 122 1 -0.000032197 0.000007488 -0.000019209 123 1 0.000036854 0.000024627 -0.000061140 124 1 -0.000045866 -0.000016163 0.000021275 125 1 0.000037011 0.000065292 -0.000067742 126 1 0.000006906 0.000004098 -0.000053642 127 1 0.000017584 -0.000033790 0.000041034 128 6 0.000021500 -0.000067788 -0.000297214 129 8 -0.000130962 -0.000183695 0.000219212 130 6 0.000076229 0.000215496 -0.000105591 131 1 0.000032483 -0.000222682 0.000156400 132 1 -0.000182958 -0.000056136 0.000138244 133 1 0.000034024 0.000063359 -0.000039218 134 7 0.000137372 0.000253737 0.000020088 135 1 -0.000135627 -0.000091975 -0.000016783 136 1 0.000029218 -0.000039694 0.000039832 137 6 -0.000159531 -0.000294100 0.000093973 138 8 0.000054929 0.000077765 0.000007940 139 6 0.000079723 0.000064072 0.000000494 140 1 -0.000007234 0.000041146 -0.000053176 141 1 -0.000002508 -0.000009454 -0.000011907 142 1 0.000011955 0.000017588 0.000056401 143 7 -0.000204568 0.000133831 -0.000037300 144 1 0.000255610 -0.000101448 0.000064852 145 1 0.000017065 0.000005855 -0.000045013 146 6 -0.000047408 0.000469940 -0.000556114 147 8 -0.000020180 -0.000178028 0.000161914 148 6 -0.000083139 -0.000193132 -0.000004682 149 1 0.000187105 0.000204065 0.000066786 150 1 -0.000028411 0.000011509 0.000087650 151 1 0.000016689 -0.000060270 -0.000027256 152 7 -0.000183977 0.000239490 -0.000042789 153 1 -0.000096746 0.000347667 0.000254558 154 1 -0.000056511 -0.000017667 -0.000080794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840867 RMS 0.000193810 Leave Link 716 at Tue Apr 1 03:41:27 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080474 RMS 0.000145566 Search for a local minimum. Step number 25 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14557D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 DE= -2.57D-04 DEPred=-2.58D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 2.3784D-01 6.2403D-01 Trust test= 9.99D-01 RLast= 2.08D-01 DXMaxT set to 2.38D-01 ITU= 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00045 0.00187 0.00240 0.00251 0.00264 Eigenvalues --- 0.00268 0.00277 0.00297 0.00310 0.00325 Eigenvalues --- 0.00383 0.00422 0.00462 0.00496 0.00515 Eigenvalues --- 0.00532 0.00552 0.00623 0.00692 0.00718 Eigenvalues --- 0.00765 0.00776 0.00786 0.00798 0.00828 Eigenvalues --- 0.00933 0.00945 0.00949 0.00970 0.01067 Eigenvalues --- 0.01070 0.01095 0.01129 0.01149 0.01240 Eigenvalues --- 0.01288 0.01301 0.01334 0.01348 0.01370 Eigenvalues --- 0.01393 0.01399 0.01419 0.01446 0.01454 Eigenvalues --- 0.01487 0.01497 0.01557 0.01561 0.01573 Eigenvalues --- 0.01606 0.01615 0.01652 0.01683 0.01727 Eigenvalues --- 0.01800 0.01810 0.01855 0.01881 0.01892 Eigenvalues --- 0.01897 0.01928 0.01941 0.01958 0.01967 Eigenvalues --- 0.02001 0.02009 0.02021 0.02029 0.02045 Eigenvalues --- 0.02064 0.02070 0.02087 0.02113 0.02130 Eigenvalues --- 0.02161 0.02170 0.02184 0.02193 0.02210 Eigenvalues --- 0.02213 0.02225 0.02234 0.02308 0.02344 Eigenvalues --- 0.02366 0.02417 0.02498 0.02609 0.02666 Eigenvalues --- 0.02733 0.02845 0.02913 0.03057 0.03222 Eigenvalues --- 0.03357 0.03618 0.03673 0.03787 0.03790 Eigenvalues --- 0.04120 0.04205 0.04310 0.04386 0.04574 Eigenvalues --- 0.04593 0.04738 0.04759 0.04803 0.04924 Eigenvalues --- 0.05037 0.05055 0.05146 0.05278 0.05366 Eigenvalues --- 0.05378 0.05406 0.05424 0.05437 0.05465 Eigenvalues --- 0.05559 0.05577 0.05611 0.05654 0.05671 Eigenvalues --- 0.05729 0.05747 0.05835 0.05938 0.06041 Eigenvalues --- 0.06167 0.06218 0.06350 0.06484 0.06784 Eigenvalues --- 0.06850 0.06878 0.07086 0.07089 0.07112 Eigenvalues --- 0.07119 0.07128 0.07183 0.07189 0.07191 Eigenvalues --- 0.07197 0.07234 0.07265 0.07383 0.07411 Eigenvalues --- 0.07503 0.07538 0.07942 0.08568 0.09175 Eigenvalues --- 0.09217 0.09445 0.09521 0.09549 0.09580 Eigenvalues --- 0.09639 0.09749 0.09868 0.10563 0.11026 Eigenvalues --- 0.11285 0.11697 0.12062 0.12381 0.12755 Eigenvalues --- 0.12897 0.12993 0.13040 0.13245 0.13297 Eigenvalues --- 0.13413 0.14126 0.14191 0.14588 0.15075 Eigenvalues --- 0.15668 0.15693 0.15814 0.15890 0.15942 Eigenvalues --- 0.15954 0.15979 0.15981 0.15990 0.15995 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16004 0.16005 Eigenvalues --- 0.16009 0.16013 0.16021 0.16037 0.16049 Eigenvalues --- 0.16078 0.16085 0.16127 0.16256 0.16458 Eigenvalues --- 0.16894 0.17173 0.17190 0.17618 0.17809 Eigenvalues --- 0.18014 0.18936 0.18957 0.19200 0.19385 Eigenvalues --- 0.19413 0.19749 0.19831 0.20199 0.20493 Eigenvalues --- 0.20873 0.21162 0.21270 0.21794 0.21865 Eigenvalues --- 0.22004 0.22118 0.22467 0.22614 0.22689 Eigenvalues --- 0.22798 0.22903 0.23118 0.23256 0.23307 Eigenvalues --- 0.23616 0.23683 0.23716 0.23779 0.23803 Eigenvalues --- 0.23827 0.23844 0.23953 0.23995 0.24362 Eigenvalues --- 0.24398 0.24485 0.24678 0.24767 0.24840 Eigenvalues --- 0.24862 0.24914 0.24929 0.24942 0.24947 Eigenvalues --- 0.24957 0.24978 0.24983 0.24992 0.24993 Eigenvalues --- 0.24996 0.24997 0.24997 0.24999 0.24999 Eigenvalues --- 0.25000 0.25018 0.25033 0.25050 0.25060 Eigenvalues --- 0.25223 0.25655 0.25830 0.26190 0.26349 Eigenvalues --- 0.26787 0.27107 0.27657 0.27766 0.27891 Eigenvalues --- 0.28200 0.28392 0.28490 0.28616 0.28719 Eigenvalues --- 0.28942 0.29050 0.29739 0.30313 0.30483 Eigenvalues --- 0.30583 0.30833 0.31153 0.31375 0.31517 Eigenvalues --- 0.31873 0.32327 0.32422 0.32479 0.32545 Eigenvalues --- 0.32657 0.32873 0.33053 0.33262 0.33851 Eigenvalues --- 0.33875 0.33895 0.33907 0.33917 0.33937 Eigenvalues --- 0.33952 0.33960 0.33981 0.33988 0.33994 Eigenvalues --- 0.34059 0.34067 0.34113 0.34132 0.34146 Eigenvalues --- 0.34177 0.34186 0.34194 0.34196 0.34204 Eigenvalues --- 0.34215 0.34230 0.34250 0.34266 0.34280 Eigenvalues --- 0.34282 0.34289 0.34322 0.34326 0.34360 Eigenvalues --- 0.34376 0.34392 0.34410 0.34423 0.34424 Eigenvalues --- 0.34440 0.34444 0.34483 0.34487 0.34489 Eigenvalues --- 0.34501 0.34507 0.34519 0.34528 0.34540 Eigenvalues --- 0.34594 0.34614 0.34625 0.34731 0.34817 Eigenvalues --- 0.34858 0.35205 0.35409 0.35517 0.35656 Eigenvalues --- 0.35723 0.35769 0.36042 0.36089 0.36132 Eigenvalues --- 0.36171 0.36280 0.36462 0.36578 0.36880 Eigenvalues --- 0.37563 0.37747 0.38718 0.38779 0.38790 Eigenvalues --- 0.39553 0.39764 0.40867 0.41679 0.41895 Eigenvalues --- 0.42375 0.42913 0.43111 0.44272 0.44572 Eigenvalues --- 0.44845 0.44871 0.45113 0.45240 0.45336 Eigenvalues --- 0.45394 0.45470 0.45640 0.45969 0.46009 Eigenvalues --- 0.46073 0.46182 0.46520 0.47003 0.47483 Eigenvalues --- 0.47798 0.48459 0.48577 0.48718 0.48931 Eigenvalues --- 0.48958 0.49087 0.50163 0.50591 0.50779 Eigenvalues --- 0.51190 0.51409 0.51555 0.52155 0.52954 Eigenvalues --- 0.53178 0.53695 0.53926 0.55639 0.58038 Eigenvalues --- 0.60719 0.61993 0.76664 0.79280 0.81061 Eigenvalues --- 0.83116 0.89144 0.91039 0.91389 0.92109 Eigenvalues --- 0.93027 0.93550 0.93610 0.97353 1.39355 Eigenvalues --- 4.00685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.14082762D-04. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -2.57D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1442416327D-01 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 3.85D-04 Info= 0 Equed=N FErr= 5.50D-13 BErr= 1.06D-16 DidBck=F Rises=F RFO-DIIS coefs: 2.25621 -0.86868 0.37039 -0.45620 -0.01468 RFO-DIIS coefs: -0.90950 0.34261 0.27985 Iteration 1 RMS(Cart)= 0.04688597 RMS(Int)= 0.00118566 Iteration 2 RMS(Cart)= 0.00152356 RMS(Int)= 0.00006360 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00006355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006355 ITry= 1 IFail=0 DXMaxC= 3.10D-01 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94368 0.00010 0.00095 -0.00003 0.00093 1.94461 R2 2.76851 0.00010 0.00108 0.00096 0.00204 2.77056 R3 2.59187 0.00001 -0.00044 0.00083 0.00039 2.59226 R4 2.06945 -0.00014 0.00025 -0.00015 0.00010 2.06955 R5 2.94631 0.00012 0.00026 0.00028 0.00054 2.94684 R6 2.89940 0.00006 -0.00061 0.00069 0.00008 2.89948 R7 2.07560 0.00010 -0.00066 0.00074 0.00008 2.07568 R8 2.06732 -0.00000 0.00030 -0.00030 0.00000 2.06732 R9 2.82979 0.00002 0.00060 -0.00006 0.00054 2.83033 R10 2.62297 -0.00016 0.00048 -0.00045 0.00005 2.62302 R11 2.60708 0.00002 0.00074 0.00002 0.00076 2.60784 R12 2.50802 0.00007 -0.00035 0.00031 -0.00003 2.50799 R13 2.03951 -0.00002 -0.00007 -0.00018 -0.00025 2.03926 R14 2.58776 -0.00017 0.00089 -0.00084 0.00003 2.58779 R15 2.59487 0.00011 -0.00047 -0.00010 -0.00058 2.59429 R16 3.74577 0.00020 0.00207 -0.00025 0.00182 3.74759 R17 2.03786 -0.00002 -0.00024 0.00030 0.00006 2.03793 R18 2.31499 0.00014 -0.00016 0.00011 -0.00005 2.31493 R19 2.58409 0.00002 0.00243 0.00041 0.00284 2.58693 R20 1.91498 0.00003 -0.00024 -0.00003 -0.00027 1.91471 R21 2.76287 0.00000 -0.00049 0.00039 -0.00009 2.76277 R22 2.59881 -0.00005 -0.00038 0.00012 -0.00026 2.59855 R23 2.06837 0.00004 -0.00023 0.00036 0.00013 2.06850 R24 2.91213 -0.00035 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2.33767 R43 2.55476 0.00003 0.00167 -0.00081 0.00088 2.55564 R44 1.92948 0.00015 -0.00069 0.00046 -0.00024 1.92924 R45 2.76608 0.00021 -0.00120 0.00101 -0.00017 2.76591 R46 2.06622 -0.00002 0.00028 -0.00009 0.00019 2.06641 R47 2.90916 0.00003 -0.00134 0.00077 -0.00055 2.90861 R48 2.91525 0.00013 0.00061 -0.00042 0.00019 2.91544 R49 2.06480 0.00002 -0.00008 -0.00003 -0.00011 2.06468 R50 2.07473 -0.00002 0.00050 -0.00040 0.00010 2.07482 R51 2.82898 0.00032 -0.00043 0.00082 0.00038 2.82936 R52 2.61384 0.00005 -0.00043 -0.00025 -0.00067 2.61316 R53 2.61975 0.00001 0.00040 0.00049 0.00089 2.62064 R54 2.49452 0.00016 0.00042 0.00028 0.00070 2.49522 R55 2.04022 0.00004 -0.00010 0.00024 0.00015 2.04037 R56 2.61858 -0.00026 0.00042 -0.00135 -0.00094 2.61765 R57 2.58092 0.00029 -0.00098 0.00065 -0.00033 2.58058 R58 3.69337 0.00024 0.00200 0.00271 0.00470 3.69807 R59 2.03690 0.00002 0.00016 -0.00022 -0.00006 2.03684 R60 2.33524 0.00002 0.00015 -0.00004 0.00011 2.33535 R61 2.56865 0.00002 -0.00000 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D425 2.06171 -0.00006 -0.08075 -0.00774 -0.08846 1.97325 D426 -2.17054 -0.00007 -0.07473 -0.00957 -0.08429 -2.25483 D427 0.54171 -0.00008 0.07386 0.01122 0.08515 0.62686 D428 -2.63398 0.00010 0.06253 0.01445 0.07704 -2.55693 D429 -1.57754 -0.00005 0.08770 0.00909 0.09673 -1.48082 D430 1.52996 0.00013 0.07636 0.01232 0.08861 1.61857 D431 2.71423 -0.00003 0.08038 0.01101 0.09139 2.80562 D432 -0.46146 0.00015 0.06904 0.01424 0.08328 -0.37818 D433 -1.06104 0.00018 0.10660 0.03160 0.13823 -0.92281 D434 1.01623 0.00011 0.10217 0.03159 0.13375 1.14998 D435 3.12250 0.00002 0.09678 0.02875 0.12552 -3.03516 D436 2.06238 0.00030 0.10846 0.04349 0.15198 2.21436 D437 -2.14352 0.00023 0.10403 0.04348 0.14750 -1.99603 D438 -0.03725 0.00014 0.09865 0.04064 0.13928 0.10202 D439 -1.92531 -0.00009 -0.02732 -0.00975 -0.03707 -1.96237 D440 0.19181 -0.00009 -0.02605 -0.01024 -0.03630 0.15551 D441 2.32101 -0.00008 -0.02671 -0.00977 -0.03648 2.28453 D442 1.17105 0.00002 -0.02706 -0.00243 -0.02949 1.14156 D443 -2.99502 0.00002 -0.02579 -0.00293 -0.02872 -3.02374 D444 -0.86582 0.00003 -0.02645 -0.00246 -0.02890 -0.89472 D445 -1.77572 0.00016 0.09899 0.01301 0.11199 -1.66373 D446 0.33405 0.00013 0.09552 0.01029 0.10583 0.43988 D447 2.45081 0.00008 0.09891 0.00923 0.10815 2.55896 D448 1.35728 0.00004 0.09411 -0.00041 0.09369 1.45098 D449 -2.81613 -0.00000 0.09065 -0.00313 0.08753 -2.72861 D450 -0.69937 -0.00005 0.09404 -0.00419 0.08984 -0.60952 Item Value Threshold Converged? Maximum Force 0.001080 0.002500 YES RMS Force 0.000146 0.001667 YES Maximum Displacement 0.310402 0.010000 NO RMS Displacement 0.046862 0.006667 NO Predicted change in Energy=-2.694436D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 03:41:27 2025, MaxMem= 4026531840 cpu: 6.9 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.509197 6.414303 18.174608 2 1 0 21.927058 5.473981 18.163988 3 6 0 21.322325 6.947741 19.527389 4 1 0 20.250114 7.045108 19.728022 5 6 0 21.947896 5.972232 20.570833 6 1 0 23.041551 6.030634 20.487201 7 1 0 21.675141 6.341925 21.563669 8 6 0 21.496847 4.558769 20.366100 9 7 0 21.980161 3.827597 19.289784 10 6 0 21.300645 2.688669 19.339577 11 1 0 21.450414 1.873452 18.648555 12 7 0 20.418557 2.605598 20.383739 13 6 0 20.544524 3.811135 21.028329 14 1 0 19.964174 4.050682 21.905146 15 6 0 21.905721 8.353420 19.722121 16 8 0 21.610703 9.040950 20.692129 17 7 0 13.072690 2.974226 26.367724 18 1 0 13.563945 2.863875 27.246990 19 6 0 13.895280 2.815413 25.169576 20 1 0 14.153662 3.793949 24.752610 21 6 0 15.173178 2.030576 25.522437 22 1 0 14.901781 1.060609 25.952436 23 1 0 15.746359 1.831893 24.612917 24 16 0 16.290175 2.863594 26.716027 25 6 0 13.184305 2.058111 24.031029 26 8 0 13.491482 2.326415 22.866913 27 7 0 12.269050 3.584133 20.113043 28 1 0 13.056777 4.180521 20.325241 29 6 0 12.340909 2.767675 18.915380 30 1 0 11.479175 2.988000 18.277546 31 6 0 13.654921 3.018924 18.153749 32 1 0 14.502898 2.703177 18.769075 33 1 0 13.645070 2.411974 17.244878 34 16 0 13.892389 4.798835 17.741085 35 6 0 12.249374 1.255220 19.206246 36 8 0 11.744022 0.494468 18.371889 37 7 0 12.812041 0.838946 20.363427 38 1 0 13.072628 1.514519 21.083119 39 6 0 12.831888 -0.577521 20.731563 40 1 0 12.960396 -1.146037 19.806354 41 6 0 13.986523 -0.917003 21.691047 42 1 0 13.861504 -0.359753 22.622486 43 1 0 13.884470 -1.981278 21.940840 44 6 0 15.345825 -0.663154 21.116966 45 7 0 15.886894 -1.478459 20.139863 46 6 0 17.077513 -0.954750 19.912601 47 1 0 17.791467 -1.364397 19.213855 48 7 0 17.379228 0.146929 20.696216 49 6 0 16.255668 0.328773 21.450782 50 1 0 16.160298 1.137635 22.156765 51 6 0 11.450393 -0.902120 21.336784 52 8 0 11.205533 -0.858596 22.547315 53 26 0 18.996415 1.247459 20.640296 54 6 0 20.726009 -1.068828 18.825673 55 6 0 20.278690 0.043461 23.513532 56 6 0 17.250247 3.642433 22.416389 57 6 0 17.677393 2.511217 17.732841 58 7 0 20.240527 -0.183679 21.072476 59 6 0 20.884708 -1.051252 20.201252 60 6 0 21.735308 -1.985658 20.927624 61 6 0 21.594082 -1.675252 22.255789 62 6 0 20.670271 -0.556597 22.330426 63 6 0 22.239717 -2.347666 23.428067 64 6 0 22.590967 -3.041738 20.292193 65 6 0 24.015558 -2.561177 19.896515 66 6 0 25.100307 -2.746055 20.982815 67 8 0 26.208835 -2.199009 20.745045 68 8 0 24.858935 -3.451667 22.000658 69 7 0 18.792334 1.751046 22.599967 70 6 0 19.404956 1.122810 23.644351 71 6 0 19.031678 1.720941 24.907133 72 6 0 18.169142 2.751008 24.602680 73 6 0 18.029378 2.751547 23.151409 74 6 0 19.529468 1.264185 26.248171 75 6 0 17.486999 3.714970 25.529250 76 6 0 18.442382 4.554299 26.390844 77 7 0 17.710626 2.804062 20.160964 78 6 0 17.106574 3.667836 21.030583 79 6 0 16.279147 4.619907 20.319143 80 6 0 16.403923 4.312614 18.981895 81 6 0 17.301076 3.163961 18.915854 82 6 0 15.460913 5.692261 20.980337 83 6 0 15.770328 4.965891 17.787502 84 6 0 16.080224 6.463867 17.633113 85 7 0 19.154846 0.787275 18.662166 86 6 0 18.519395 1.421257 17.614514 87 6 0 18.885852 0.797850 16.350138 88 6 0 19.757354 -0.213251 16.648576 89 6 0 19.904823 -0.193912 18.104186 90 6 0 18.373493 1.221813 15.006098 91 6 0 20.448396 -1.195048 15.750981 92 6 0 19.870469 -2.639307 15.818625 93 6 0 20.959817 -3.722785 16.127865 94 8 0 21.879721 -3.385577 16.920561 95 8 0 20.765485 -4.834147 15.581087 96 1 0 17.286242 1.087673 14.923580 97 1 0 18.583502 2.280500 14.800417 98 1 0 18.836844 0.632589 14.209109 99 1 0 14.919343 5.295591 21.849492 100 1 0 16.086104 6.521034 21.340701 101 1 0 14.722662 6.110381 20.291287 102 1 0 19.629894 0.173679 26.284955 103 1 0 20.518582 1.683802 26.480805 104 1 0 18.842174 1.555700 27.046682 105 1 0 22.499879 -1.626787 24.213454 106 1 0 21.567614 -3.091745 23.881516 107 1 0 23.158445 -2.857719 23.110943 108 1 0 19.132234 -2.714804 16.628792 109 1 0 19.343082 -2.899912 14.895204 110 1 0 15.721576 7.042834 18.488742 111 1 0 17.161187 6.620438 17.547851 112 1 0 15.604360 6.862503 16.729120 113 1 0 19.053118 3.927585 27.046819 114 1 0 19.119002 5.112338 25.734809 115 1 0 17.889199 5.269849 27.010219 116 1 0 24.335824 -3.134054 19.016721 117 1 0 24.009521 -1.512428 19.579626 118 1 0 20.415558 -0.828300 14.717819 119 1 0 21.503752 -1.267142 16.036188 120 1 0 22.713209 -3.879167 20.985076 121 1 0 22.104754 -3.418206 19.384530 122 1 0 17.264411 2.891031 16.804880 123 1 0 16.697712 4.396035 22.966145 124 1 0 20.702126 -0.364459 24.424096 125 1 0 21.262337 -1.829658 18.254995 126 1 0 16.120949 4.467560 16.881505 127 1 0 16.868447 4.405119 24.950883 128 6 0 20.565498 6.666299 17.211452 129 8 0 19.752540 7.585015 17.296588 130 6 0 20.612212 5.715519 16.022552 131 1 0 21.618647 5.668103 15.590589 132 1 0 20.346944 4.700593 16.342300 133 1 0 19.904350 6.056854 15.265267 134 7 0 22.833625 8.735657 18.791047 135 1 0 22.861320 8.227958 17.917515 136 1 0 23.109186 9.707680 18.795158 137 6 0 11.992609 3.825290 26.365821 138 8 0 11.532583 4.304998 25.338818 139 6 0 11.368201 4.094669 27.729259 140 1 0 10.368310 3.648385 27.754275 141 1 0 11.950106 3.698627 28.567622 142 1 0 11.247587 5.174820 27.852178 143 7 0 12.346460 1.070513 24.400162 144 1 0 11.935800 0.429405 23.711626 145 1 0 12.119228 0.953059 25.376264 146 6 0 11.079688 3.782439 20.761233 147 8 0 10.063090 3.168488 20.447733 148 6 0 11.118218 4.779088 21.906901 149 1 0 11.263062 4.258355 22.858685 150 1 0 11.923544 5.513293 21.801328 151 1 0 10.156455 5.296459 21.948956 152 7 0 10.502114 -1.186332 20.405255 153 1 0 10.698916 -0.879536 19.451399 154 1 0 9.541122 -1.142373 20.722471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0242167 0.0160542 0.0152792 Leave Link 202 at Tue Apr 1 03:41:27 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18638.9425895071 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 03:41:28 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74511 LenP2D= 214901. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1308 1282 1288 1302 1308 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 03:41:31 2025, MaxMem= 4026531840 cpu: 61.3 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 03:41:31 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.027264 0.016776 -0.024362 Rot= 1.000000 -0.000381 0.000300 -0.000226 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92758098756 Leave Link 401 at Tue Apr 1 03:41:42 2025, MaxMem= 4026531840 cpu: 186.3 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.77672128201 DIIS: error= 3.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.77672128201 IErMin= 1 ErrMin= 3.80D-03 ErrMax= 3.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.934 Goal= None Shift= 0.000 GapD= 0.934 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.43D-04 MaxDP=1.56D-02 OVMax= 2.34D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -4819.79972962833 Delta-E= -0.023008346321 Rises=F Damp=F DIIS: error= 5.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.79972962833 IErMin= 2 ErrMin= 5.37D-04 ErrMax= 5.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-04 BMatP= 1.23D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.37D-03 Coeff-Com: -0.330D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.328D-01 0.103D+01 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=6.81D-02 DE=-2.30D-02 OVMax= 2.24D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.37D-04 CP: 9.99D-01 8.64D-01 E= -4819.73928388285 Delta-E= 0.060445745483 Rises=F Damp=F DIIS: error= 8.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.79972962833 IErMin= 2 ErrMin= 5.37D-04 ErrMax= 8.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-02 BMatP= 5.47D-04 IDIUse=3 WtCom= 9.79D-02 WtEn= 9.02D-01 Coeff-Com: -0.606D-01 0.993D+00 0.672D-01 Coeff-En: 0.000D+00 0.955D+00 0.448D-01 Coeff: -0.593D-02 0.959D+00 0.470D-01 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=4.50D-02 DE= 6.04D-02 OVMax= 1.22D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 3.61D-05 CP: 1.00D+00 9.61D-01 4.98D-01 E= -4819.78978003573 Delta-E= -0.050496152882 Rises=F Damp=F DIIS: error= 2.69D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.79972962833 IErMin= 2 ErrMin= 5.37D-04 ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-03 BMatP= 5.47D-04 IDIUse=3 WtCom= 1.62D-01 WtEn= 8.38D-01 Coeff-Com: -0.605D-01 0.843D+00-0.241D-01 0.242D+00 Coeff-En: 0.000D+00 0.853D+00 0.000D+00 0.147D+00 Coeff: -0.977D-02 0.851D+00-0.389D-02 0.163D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.82D-02 DE=-5.05D-02 OVMax= 1.20D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.50D-05 CP: 1.00D+00 1.05D+00 1.01D-01 2.53D-01 E= -4819.80016484354 Delta-E= -0.010384807811 Rises=F Damp=F DIIS: error= 4.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4819.80016484354 IErMin= 5 ErrMin= 4.96D-04 ErrMax= 4.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-04 BMatP= 5.47D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: -0.443D-01 0.557D+00-0.290D-01 0.157D+00 0.360D+00 Coeff-En: 0.000D+00 0.257D+00 0.000D+00 0.000D+00 0.743D+00 Coeff: -0.441D-01 0.555D+00-0.289D-01 0.156D+00 0.362D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=6.28D-05 MaxDP=1.15D-02 DE=-1.04D-02 OVMax= 7.14D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.98D-05 CP: 1.00D+00 1.09D+00 3.20D-02 4.05D-01 -8.02D-01 E= -4819.79886254171 Delta-E= 0.001302301836 Rises=F Damp=F DIIS: error= 1.76D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4819.80016484354 IErMin= 5 ErrMin= 4.96D-04 ErrMax= 1.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 2.78D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: -0.332D-01 0.389D+00-0.209D-01 0.108D+00 0.431D+00 0.127D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.743D+00 0.257D+00 Coeff: -0.331D-01 0.387D+00-0.208D-01 0.107D+00 0.432D+00 0.127D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=5.51D-05 MaxDP=1.03D-02 DE= 1.30D-03 OVMax= 6.65D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 9.87D-06 CP: 1.00D+00 1.07D+00 1.01D-01 2.69D-01 5.30D-01 CP: 1.70D-02 E= -4819.80036382227 Delta-E= -0.001501280560 Rises=F Damp=F DIIS: error= 3.14D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80036382227 IErMin= 7 ErrMin= 3.14D-04 ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-05 BMatP= 2.78D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 EnCoef did 9 forward-backward iterations Coeff-Com: -0.137D-01 0.143D+00-0.172D-01 0.460D-01 0.313D+00 0.145D+00 Coeff-Com: 0.384D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.173D+00 0.153D+00 Coeff-En: 0.674D+00 Coeff: -0.137D-01 0.143D+00-0.171D-01 0.459D-01 0.312D+00 0.145D+00 Coeff: 0.385D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.88D-03 DE=-1.50D-03 OVMax= 1.16D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 4.74D-06 CP: 1.00D+00 1.08D+00 8.17D-02 3.33D-01 4.10D-01 CP: 2.23D-01 4.85D-01 E= -4819.80045141894 Delta-E= -0.000087596676 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80045141894 IErMin= 8 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-06 BMatP= 7.36D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.484D-02 0.435D-01-0.697D-02 0.809D-02 0.173D+00 0.851D-01 Coeff-Com: 0.296D+00 0.406D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.105D+00 0.895D+00 Coeff: -0.483D-02 0.434D-01-0.697D-02 0.808D-02 0.172D+00 0.850D-01 Coeff: 0.296D+00 0.407D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=3.68D-04 DE=-8.76D-05 OVMax= 1.39D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.30D-06 CP: 1.00D+00 1.08D+00 8.31D-02 3.31D-01 4.24D-01 CP: 2.21D-01 6.54D-01 8.10D-01 E= -4819.80045825050 Delta-E= -0.000006831553 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80045825050 IErMin= 9 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 6.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-03-0.244D-02 0.485D-03-0.124D-01 0.561D-01 0.229D-01 Coeff-Com: 0.129D+00 0.296D+00 0.510D+00 Coeff: -0.320D-03-0.244D-02 0.485D-03-0.124D-01 0.561D-01 0.229D-01 Coeff: 0.129D+00 0.296D+00 0.510D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=3.77D-04 DE=-6.83D-06 OVMax= 1.98D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.08D+00 7.91D-02 3.29D-01 4.55D-01 CP: 2.33D-01 7.14D-01 1.11D+00 1.05D+00 E= -4819.80046022348 Delta-E= -0.000001972985 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80046022348 IErMin=10 ErrMin= 2.97D-05 ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-03-0.863D-02 0.272D-02-0.124D-01 0.165D-01 0.243D-02 Coeff-Com: 0.570D-01 0.145D+00 0.382D+00 0.415D+00 Coeff: 0.473D-03-0.863D-02 0.272D-02-0.124D-01 0.165D-01 0.243D-02 Coeff: 0.570D-01 0.145D+00 0.382D+00 0.415D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=2.76D-04 DE=-1.97D-06 OVMax= 1.36D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 1.00D+00 1.08D+00 7.98D-02 3.33D-01 4.62D-01 CP: 2.42D-01 7.57D-01 1.25D+00 1.37D+00 1.10D+00 E= -4819.80046098734 Delta-E= -0.000000763855 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80046098734 IErMin=11 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 6.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-03-0.601D-02 0.247D-02-0.806D-02 0.574D-02-0.281D-02 Coeff-Com: 0.299D-01 0.555D-01 0.213D+00 0.291D+00 0.418D+00 Coeff: 0.376D-03-0.601D-02 0.247D-02-0.806D-02 0.574D-02-0.281D-02 Coeff: 0.299D-01 0.555D-01 0.213D+00 0.291D+00 0.418D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=2.46D-04 DE=-7.64D-07 OVMax= 1.13D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 2.85D-07 CP: 1.00D+00 1.08D+00 7.93D-02 3.33D-01 4.77D-01 CP: 2.44D-01 7.99D-01 1.38D+00 1.60D+00 1.46D+00 CP: 9.41D-01 E= -4819.80046140092 Delta-E= -0.000000413584 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80046140092 IErMin=12 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-04-0.300D-03 0.106D-02 0.741D-03-0.210D-02-0.257D-02 Coeff-Com: 0.675D-02-0.400D-01-0.248D-01-0.633D-01 0.412D+00 0.712D+00 Coeff: 0.279D-04-0.300D-03 0.106D-02 0.741D-03-0.210D-02-0.257D-02 Coeff: 0.675D-02-0.400D-01-0.248D-01-0.633D-01 0.412D+00 0.712D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=4.46D-04 DE=-4.14D-07 OVMax= 2.12D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.08D+00 7.93D-02 3.38D-01 4.96D-01 CP: 2.51D-01 8.69D-01 1.60D+00 2.03D+00 1.99D+00 CP: 1.67D+00 1.28D+00 E= -4819.80046191295 Delta-E= -0.000000512035 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80046191295 IErMin=13 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-03 0.502D-02-0.882D-03 0.103D-01-0.640D-02 0.379D-02 Coeff-Com: -0.496D-02-0.867D-01-0.197D+00-0.401D+00 0.942D-01 0.773D+00 Coeff-Com: 0.811D+00 Coeff: -0.337D-03 0.502D-02-0.882D-03 0.103D-01-0.640D-02 0.379D-02 Coeff: -0.496D-02-0.867D-01-0.197D+00-0.401D+00 0.942D-01 0.773D+00 Coeff: 0.811D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=6.56D-04 DE=-5.12D-07 OVMax= 3.15D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 1.00D+00 1.08D+00 7.96D-02 3.46D-01 5.20D-01 CP: 2.63D-01 9.70D-01 1.93D+00 2.67D+00 2.79D+00 CP: 2.65D+00 2.52D+00 1.61D+00 E= -4819.80046246820 Delta-E= -0.000000555243 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80046246820 IErMin=13 ErrMin= 1.34D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-03 0.426D-02-0.136D-02 0.110D-01-0.568D-02 0.921D-02 Coeff-Com: -0.956D-03-0.454D-01-0.146D+00-0.353D+00-0.158D+00 0.300D+00 Coeff-Com: 0.671D+00 0.715D+00 Coeff: -0.310D-03 0.426D-02-0.136D-02 0.110D-01-0.568D-02 0.921D-02 Coeff: -0.956D-03-0.454D-01-0.146D+00-0.353D+00-0.158D+00 0.300D+00 Coeff: 0.671D+00 0.715D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=5.14D-04 DE=-5.55D-07 OVMax= 2.52D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 7.63D-07 CP: 1.00D+00 1.08D+00 8.07D-02 3.55D-01 5.30D-01 CP: 2.75D-01 1.05D+00 2.18D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.81D+00 1.38D+00 E= -4819.80046290462 Delta-E= -0.000000436419 Rises=F Damp=F DIIS: error= 6.81D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80046290462 IErMin=15 ErrMin= 6.81D-06 ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-04 0.649D-03-0.843D-03 0.542D-02-0.345D-02 0.743D-02 Coeff-Com: 0.236D-02 0.710D-02-0.202D-01-0.107D+00-0.182D+00-0.798D-01 Coeff-Com: 0.927D-01 0.628D+00 0.649D+00 Coeff: -0.639D-04 0.649D-03-0.843D-03 0.542D-02-0.345D-02 0.743D-02 Coeff: 0.236D-02 0.710D-02-0.202D-01-0.107D+00-0.182D+00-0.798D-01 Coeff: 0.927D-01 0.628D+00 0.649D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=3.30D-04 DE=-4.36D-07 OVMax= 1.63D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 4.23D-07 CP: 1.00D+00 1.08D+00 8.13D-02 3.61D-01 5.37D-01 CP: 2.83D-01 1.10D+00 2.34D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.24D+00 2.20D+00 E= -4819.80046303869 Delta-E= -0.000000134078 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80046303869 IErMin=16 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-09 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-04-0.928D-03-0.246D-03 0.966D-03-0.170D-02 0.326D-02 Coeff-Com: 0.892D-03 0.193D-01 0.269D-01 0.249D-01-0.103D+00-0.118D+00 Coeff-Com: -0.182D+00 0.271D+00 0.563D+00 0.494D+00 Coeff: 0.564D-04-0.928D-03-0.246D-03 0.966D-03-0.170D-02 0.326D-02 Coeff: 0.892D-03 0.193D-01 0.269D-01 0.249D-01-0.103D+00-0.118D+00 Coeff: -0.182D+00 0.271D+00 0.563D+00 0.494D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.64D-07 MaxDP=1.53D-04 DE=-1.34D-07 OVMax= 7.53D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.08D+00 8.15D-02 3.63D-01 5.40D-01 CP: 2.86D-01 1.12D+00 2.41D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.66D+00 2.79D+00 CP: 1.38D+00 E= -4819.80046307081 Delta-E= -0.000000032116 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80046307081 IErMin=17 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 5.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-04-0.888D-03 0.662D-04-0.913D-03-0.329D-03 0.624D-03 Coeff-Com: -0.496D-03 0.140D-01 0.251D-01 0.542D-01-0.391D-01-0.489D-01 Coeff-Com: -0.196D+00 0.395D-01 0.243D+00 0.423D+00 0.488D+00 Coeff: 0.607D-04-0.888D-03 0.662D-04-0.913D-03-0.329D-03 0.624D-03 Coeff: -0.496D-03 0.140D-01 0.251D-01 0.542D-01-0.391D-01-0.489D-01 Coeff: -0.196D+00 0.395D-01 0.243D+00 0.423D+00 0.488D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=7.83D-05 DE=-3.21D-08 OVMax= 3.74D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 8.99D-08 CP: 1.00D+00 1.08D+00 8.16D-02 3.65D-01 5.42D-01 CP: 2.87D-01 1.13D+00 2.44D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.98D+00 3.00D+00 CP: 1.63D+00 1.23D+00 E= -4819.80046308153 Delta-E= -0.000000010717 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.80046308153 IErMin=18 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-04-0.836D-04 0.167D-03-0.126D-02 0.481D-03-0.790D-03 Coeff-Com: -0.206D-02 0.616D-03 0.149D-04 0.291D-01 0.554D-02 0.425D-01 Coeff-Com: -0.703D-01-0.746D-01-0.117D+00 0.101D+00 0.323D+00 0.763D+00 Coeff: 0.125D-04-0.836D-04 0.167D-03-0.126D-02 0.481D-03-0.790D-03 Coeff: -0.206D-02 0.616D-03 0.149D-04 0.291D-01 0.554D-02 0.425D-01 Coeff: -0.703D-01-0.746D-01-0.117D+00 0.101D+00 0.323D+00 0.763D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=6.93D-05 DE=-1.07D-08 OVMax= 3.38D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.08D+00 8.16D-02 3.65D-01 5.43D-01 CP: 2.88D-01 1.14D+00 2.47D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.85D+00 1.65D+00 2.92D+00 E= -4819.80046308887 Delta-E= -0.000000007345 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80046308887 IErMin=19 ErrMin= 9.44D-07 ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-04 0.533D-03 0.133D-03-0.791D-03 0.739D-03-0.945D-03 Coeff-Com: -0.224D-02-0.805D-02-0.178D-01-0.410D-02 0.231D-01 0.797D-01 Coeff-Com: 0.513D-01-0.810D-01-0.282D+00-0.172D+00-0.257D-01 0.751D+00 Coeff-Com: 0.688D+00 Coeff: -0.284D-04 0.533D-03 0.133D-03-0.791D-03 0.739D-03-0.945D-03 Coeff: -0.224D-02-0.805D-02-0.178D-01-0.410D-02 0.231D-01 0.797D-01 Coeff: 0.513D-01-0.810D-01-0.282D+00-0.172D+00-0.257D-01 0.751D+00 Coeff: 0.688D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=5.98D-05 DE=-7.35D-09 OVMax= 2.95D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.08D+00 8.15D-02 3.66D-01 5.45D-01 CP: 2.89D-01 1.14D+00 2.49D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.03D+00 2.05D+00 3.00D+00 1.77D+00 E= -4819.80046309363 Delta-E= -0.000000004762 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80046309363 IErMin=20 ErrMin= 3.51D-07 ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-04 0.358D-03 0.702D-04-0.361D-03 0.499D-03-0.409D-03 Coeff-Com: -0.101D-02-0.493D-02-0.112D-01-0.664D-02 0.131D-01 0.401D-01 Coeff-Com: 0.473D-01-0.395D-01-0.171D+00-0.146D+00-0.100D+00 0.305D+00 Coeff-Com: 0.492D+00 0.582D+00 Coeff: -0.210D-04 0.358D-03 0.702D-04-0.361D-03 0.499D-03-0.409D-03 Coeff: -0.101D-02-0.493D-02-0.112D-01-0.664D-02 0.131D-01 0.401D-01 Coeff: 0.473D-01-0.395D-01-0.171D+00-0.146D+00-0.100D+00 0.305D+00 Coeff: 0.492D+00 0.582D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=3.21D-05 DE=-4.76D-09 OVMax= 1.58D-04 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.80046309467 Delta-E= -0.000000001040 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80046309467 IErMin=20 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.995D-05 0.118D-03 0.418D-04 0.219D-03 0.144D-03 0.181D-03 Coeff-Com: -0.592D-03-0.247D-02-0.477D-02-0.141D-02 0.971D-03 0.177D-01 Coeff-Com: 0.134D-02-0.224D-01-0.461D-01-0.556D-01-0.270D-01 0.135D+00 Coeff-Com: 0.412D+00 0.593D+00 Coeff: -0.995D-05 0.118D-03 0.418D-04 0.219D-03 0.144D-03 0.181D-03 Coeff: -0.592D-03-0.247D-02-0.477D-02-0.141D-02 0.971D-03 0.177D-01 Coeff: 0.134D-02-0.224D-01-0.461D-01-0.556D-01-0.270D-01 0.135D+00 Coeff: 0.412D+00 0.593D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=1.08D-05 DE=-1.04D-09 OVMax= 5.38D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 4.88D-08 CP: 1.00D+00 E= -4819.80046309444 Delta-E= 0.000000000233 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80046309467 IErMin=19 ErrMin= 1.74D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-11 BMatP= 4.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-04 0.394D-04 0.879D-04 0.510D-04 0.494D-03 0.918D-03 Coeff-Com: 0.214D-02 0.249D-03-0.114D-02-0.735D-02-0.926D-03 0.249D-02 Coeff-Com: 0.229D-01 0.324D-02-0.429D-02-0.821D-01-0.302D-01 0.105D+00 Coeff-Com: 0.354D+00 0.635D+00 Coeff: -0.400D-04 0.394D-04 0.879D-04 0.510D-04 0.494D-03 0.918D-03 Coeff: 0.214D-02 0.249D-03-0.114D-02-0.735D-02-0.926D-03 0.249D-02 Coeff: 0.229D-01 0.324D-02-0.429D-02-0.821D-01-0.302D-01 0.105D+00 Coeff: 0.354D+00 0.635D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=3.68D-06 DE= 2.33D-10 OVMax= 1.94D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 7.13D-01 E= -4819.80046309403 Delta-E= 0.000000000415 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.80046309467 IErMin=18 ErrMin= 1.74D-07 ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 3.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-04 0.105D-03-0.204D-04 0.448D-03 0.115D-02 0.266D-02 Coeff-Com: 0.212D-02-0.797D-03-0.674D-02-0.848D-02-0.203D-02 0.231D-01 Coeff-Com: 0.206D-01 0.266D-01-0.297D-01-0.591D-01-0.105D+00-0.636D-01 Coeff-Com: 0.371D+00 0.827D+00 Coeff: -0.445D-04 0.105D-03-0.204D-04 0.448D-03 0.115D-02 0.266D-02 Coeff: 0.212D-02-0.797D-03-0.674D-02-0.848D-02-0.203D-02 0.231D-01 Coeff: 0.206D-01 0.266D-01-0.297D-01-0.591D-01-0.105D+00-0.636D-01 Coeff: 0.371D+00 0.827D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=1.68D-06 DE= 4.15D-10 OVMax= 4.50D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 6.25D-09 CP: 1.00D+00 7.28D-01 1.29D+00 E= -4819.80046309499 Delta-E= -0.000000000964 Rises=F Damp=F DIIS: error= 8.03D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80046309499 IErMin=20 ErrMin= 8.03D-08 ErrMax= 8.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-12 BMatP= 3.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-04 0.582D-04 0.268D-03 0.798D-03 0.172D-02 0.164D-02 Coeff-Com: -0.483D-03-0.391D-02-0.716D-02-0.988D-03 0.139D-01 0.185D-01 Coeff-Com: 0.255D-01 0.267D-02-0.389D-01-0.140D+00-0.224D+00-0.205D-01 Coeff-Com: 0.620D+00 0.750D+00 Coeff: -0.259D-04 0.582D-04 0.268D-03 0.798D-03 0.172D-02 0.164D-02 Coeff: -0.483D-03-0.391D-02-0.716D-02-0.988D-03 0.139D-01 0.185D-01 Coeff: 0.255D-01 0.267D-02-0.389D-01-0.140D+00-0.224D+00-0.205D-01 Coeff: 0.620D+00 0.750D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.57D-06 DE=-9.64D-10 OVMax= 1.41D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 2.76D-09 CP: 1.00D+00 5.10D-01 1.78D+00 1.76D+00 E= -4819.80046309637 Delta-E= -0.000000001379 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80046309637 IErMin=20 ErrMin= 3.12D-08 ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 9.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-05-0.172D-04 0.403D-04 0.558D-04 0.184D-03 0.269D-03 Coeff-Com: 0.277D-03-0.214D-02-0.133D-02-0.182D-03 0.669D-02 0.115D-01 Coeff-Com: 0.192D-01-0.713D-02-0.875D-01-0.179D+00-0.175D+00 0.215D+00 Coeff-Com: 0.618D+00 0.580D+00 Coeff: -0.774D-05-0.172D-04 0.403D-04 0.558D-04 0.184D-03 0.269D-03 Coeff: 0.277D-03-0.214D-02-0.133D-02-0.182D-03 0.669D-02 0.115D-01 Coeff: 0.192D-01-0.713D-02-0.875D-01-0.179D+00-0.175D+00 0.215D+00 Coeff: 0.618D+00 0.580D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=1.13D-06 DE=-1.38D-09 OVMax= 2.79D-06 Cycle 26 Pass 1 IDiag 1: RMSU= 2.06D-09 CP: 1.00D+00 5.72D-01 1.90D+00 2.10D+00 1.33D+00 E= -4819.80046309472 Delta-E= 0.000000001652 Rises=F Damp=F DIIS: error= 3.59D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80046309637 IErMin=19 ErrMin= 3.12D-08 ErrMax= 3.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-05-0.668D-04-0.758D-04-0.144D-03 0.670D-03 0.827D-03 Coeff-Com: 0.247D-03-0.771D-03-0.215D-02 0.242D-03 0.619D-03 0.544D-02 Coeff-Com: 0.821D-03-0.233D-01-0.435D-01-0.561D-01 0.482D-01 0.220D+00 Coeff-Com: 0.324D+00 0.525D+00 Coeff: -0.803D-05-0.668D-04-0.758D-04-0.144D-03 0.670D-03 0.827D-03 Coeff: 0.247D-03-0.771D-03-0.215D-02 0.242D-03 0.619D-03 0.544D-02 Coeff: 0.821D-03-0.233D-01-0.435D-01-0.561D-01 0.482D-01 0.220D+00 Coeff: 0.324D+00 0.525D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.12D-09 MaxDP=9.69D-07 DE= 1.65D-09 OVMax= 4.32D-06 Cycle 27 Pass 1 IDiag 1: RMSU= 1.02D-09 CP: 1.00D+00 5.02D-01 2.02D+00 1.89D+00 1.39D+00 CP: 1.14D+00 E= -4819.80046309398 Delta-E= 0.000000000742 Rises=F Damp=F DIIS: error= 8.18D-09 at cycle 27 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.80046309637 IErMin=20 ErrMin= 8.18D-09 ErrMax= 8.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-14 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-04 0.127D-04-0.356D-04 0.252D-03 0.417D-04 0.165D-03 Coeff-Com: 0.266D-03-0.666D-03-0.313D-03-0.108D-02-0.126D-02 0.694D-03 Coeff-Com: 0.314D-02 0.149D-01 0.520D-02-0.239D-01-0.231D-01-0.373D-01 Coeff-Com: 0.234D+00 0.829D+00 Coeff: -0.165D-04 0.127D-04-0.356D-04 0.252D-03 0.417D-04 0.165D-03 Coeff: 0.266D-03-0.666D-03-0.313D-03-0.108D-02-0.126D-02 0.694D-03 Coeff: 0.314D-02 0.149D-01 0.520D-02-0.239D-01-0.231D-01-0.373D-01 Coeff: 0.234D+00 0.829D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.96D-09 MaxDP=4.51D-07 DE= 7.42D-10 OVMax= 1.87D-06 SCF Done: E(RB3LYP) = -4819.80046309 A.U. after 27 cycles NFock= 27 Conv=0.20D-08 -V/T= 2.0168 KE= 4.740354435578D+03 PE=-4.864599920368D+04 EE= 2.044690171550D+04 Leave Link 502 at Tue Apr 1 03:52:20 2025, MaxMem= 4026531840 cpu: 11475.1 elap: 638.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 03:52:21 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74511 LenP2D= 214901. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 03:52:21 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 03:52:21 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 03:53:40 2025, MaxMem= 4026531840 cpu: 1412.8 elap: 78.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.60961030D+01 1.60702865D+00-7.27905797D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001031733 -0.001417685 0.001081412 2 1 -0.000646201 0.000488486 0.000231232 3 6 -0.000089757 0.000104893 0.000041459 4 1 0.000079298 -0.000232001 -0.000111047 5 6 -0.000432308 -0.000005574 0.000149664 6 1 0.000091626 -0.000087180 -0.000161629 7 1 -0.000008396 0.000192398 -0.000067830 8 6 0.000086908 0.000058869 -0.001118434 9 7 -0.000575290 0.000868057 -0.000470669 10 6 0.001517936 -0.000420546 0.000699048 11 1 -0.000047126 0.000061880 -0.000085085 12 7 -0.001558769 0.000826145 -0.001128683 13 6 0.000789930 -0.000338808 0.001000647 14 1 -0.000086012 0.000079363 -0.000119340 15 6 0.000754076 0.000062548 0.000182008 16 8 -0.000232898 -0.000001955 -0.000002129 17 7 -0.000195503 -0.000054095 -0.000197792 18 1 0.000189314 0.000068581 0.000105654 19 6 -0.000073443 -0.000017792 0.000271885 20 1 -0.000010689 0.000006983 0.000124970 21 6 -0.000011206 -0.000456827 0.000356392 22 1 -0.000082826 0.000034793 0.000146639 23 1 -0.000201757 -0.000038024 0.000022549 24 16 -0.000217688 0.000047751 -0.000258098 25 6 -0.000280495 0.000264480 -0.000098814 26 8 0.000073981 -0.000295170 -0.000252406 27 7 -0.000669797 0.000145379 -0.000372476 28 1 0.000049759 -0.000041200 0.000069720 29 6 -0.000054526 0.000239891 0.000286160 30 1 -0.000087966 -0.000064062 -0.000044668 31 6 0.000228174 -0.000128534 -0.000100141 32 1 0.000074788 -0.000031290 0.000001959 33 1 0.000072238 0.000071178 0.000012608 34 16 0.000182209 0.000355915 -0.000086946 35 6 0.000298706 -0.000071936 0.000561314 36 8 -0.000204288 -0.000187673 -0.000126267 37 7 -0.000421131 -0.000083988 -0.000391614 38 1 -0.000007874 0.000083949 0.000361577 39 6 0.000230796 -0.000945546 0.000041194 40 1 0.000063235 0.000226602 -0.000039491 41 6 0.000177933 0.000153182 0.000051748 42 1 0.000075573 0.000013127 -0.000026014 43 1 0.000006449 -0.000048368 0.000026847 44 6 0.000169843 0.000041308 0.000105931 45 7 -0.000037470 0.000281899 -0.000168531 46 6 0.000360298 -0.000242223 0.000271596 47 1 -0.000021711 0.000005921 0.000012428 48 7 0.000045842 0.000061494 -0.000550391 49 6 -0.000336333 -0.000238362 0.000174700 50 1 -0.000024065 0.000095396 -0.000008817 51 6 -0.000619663 0.003113495 -0.000246619 52 8 0.000209447 -0.001398791 0.000043301 53 26 0.000353382 -0.000245056 0.000389590 54 6 -0.000050148 0.000033825 -0.000042329 55 6 0.000168446 -0.000095649 -0.000102601 56 6 0.000055554 -0.000008852 0.000106124 57 6 -0.000060302 0.000033465 -0.000007861 58 7 0.000002626 0.000068495 -0.000176774 59 6 0.000188221 -0.000391877 0.000043549 60 6 -0.000197762 0.000086605 0.000042183 61 6 0.000235381 -0.000106489 -0.000355958 62 6 -0.000277399 0.000108400 0.000144775 63 6 0.000185282 -0.000020748 -0.000163924 64 6 0.000151185 0.000342855 -0.000151632 65 6 -0.000096699 -0.000110425 -0.000231583 66 6 -0.000435597 -0.000546713 -0.000367169 67 8 0.000458257 0.000373845 0.000041961 68 8 -0.000243235 0.000120335 0.000445252 69 7 0.000058283 0.000155974 -0.000015124 70 6 -0.000215781 -0.000236431 0.000142497 71 6 0.000191157 0.000186688 -0.000148502 72 6 -0.000140140 0.000085620 -0.000052544 73 6 -0.000029113 0.000093106 -0.000060969 74 6 0.000065688 0.000067338 -0.000041827 75 6 0.000207905 0.000135622 0.000115534 76 6 -0.000038461 -0.000160012 -0.000150371 77 7 0.000021404 0.000363520 0.000141467 78 6 -0.000141193 -0.000017352 -0.000148690 79 6 -0.000090180 -0.000027159 0.000007271 80 6 0.000130236 0.000166129 0.000064019 81 6 -0.000162897 -0.000297848 -0.000068181 82 6 -0.000077770 -0.000153677 0.000105084 83 6 0.000238566 -0.000324167 -0.000163771 84 6 -0.000239636 0.000095051 -0.000006308 85 7 -0.000113389 -0.000008060 -0.000207186 86 6 0.000002496 -0.000201241 0.000008008 87 6 -0.000023753 0.000179229 0.000157037 88 6 0.000179888 -0.000213757 -0.000042513 89 6 0.000102699 -0.000063990 0.000095604 90 6 -0.000018505 -0.000028093 -0.000082761 91 6 -0.000036902 -0.000147026 0.000294588 92 6 -0.000091167 0.000490185 -0.000569602 93 6 0.000616665 -0.001395640 0.001715179 94 8 -0.000506345 0.000892363 -0.000601227 95 8 -0.000202387 0.000393500 -0.000635790 96 1 -0.000002087 0.000018431 -0.000005059 97 1 0.000011889 0.000006916 0.000014375 98 1 -0.000043760 0.000009666 0.000017813 99 1 0.000014747 -0.000020111 -0.000124447 100 1 -0.000020088 0.000055832 -0.000016441 101 1 -0.000062614 0.000080955 -0.000034140 102 1 -0.000051842 -0.000015018 -0.000004331 103 1 0.000011068 -0.000014685 -0.000002220 104 1 -0.000026367 0.000009619 0.000044275 105 1 0.000116848 -0.000071828 -0.000088001 106 1 -0.000149917 -0.000037874 0.000069865 107 1 -0.000005652 0.000101285 0.000084167 108 1 0.000099012 0.000089202 0.000086035 109 1 -0.000034415 0.000015035 -0.000063361 110 1 0.000089132 0.000003706 -0.000010551 111 1 0.000122295 -0.000140554 0.000102810 112 1 0.000052250 0.000060203 0.000006290 113 1 0.000024255 -0.000007425 0.000010843 114 1 0.000043537 0.000002573 0.000024880 115 1 -0.000027097 -0.000048490 -0.000050132 116 1 0.000005351 0.000040475 0.000096102 117 1 -0.000018336 0.000133748 0.000182228 118 1 -0.000050585 -0.000109635 -0.000027583 119 1 0.000051532 0.000060401 0.000039196 120 1 -0.000002238 -0.000087551 0.000035529 121 1 -0.000024007 -0.000205133 0.000123843 122 1 0.000066192 -0.000041810 0.000004786 123 1 0.000047434 0.000031531 0.000001697 124 1 0.000025806 -0.000005577 0.000018570 125 1 0.000080872 0.000131428 -0.000000783 126 1 0.000014985 0.000034450 0.000069516 127 1 0.000054882 0.000074549 0.000039286 128 6 -0.001250950 0.000338302 -0.000315004 129 8 0.000306629 -0.000780536 0.000004588 130 6 0.000307693 0.000346862 -0.000189303 131 1 -0.000061233 -0.000231625 0.000052497 132 1 -0.000228465 0.000075435 0.000150559 133 1 0.000029202 -0.000029588 -0.000155170 134 7 -0.000634273 0.000327783 -0.000360293 135 1 0.000182979 -0.000098872 0.000168768 136 1 0.000258403 -0.000149656 0.000253094 137 6 0.000352797 0.000126026 -0.000042580 138 8 -0.000074898 -0.000182248 0.000209407 139 6 -0.000008848 -0.000158077 -0.000029356 140 1 -0.000057337 0.000053512 0.000007472 141 1 -0.000008970 -0.000011061 -0.000039890 142 1 0.000041544 -0.000002597 -0.000004993 143 7 0.000295808 0.000257869 0.000035981 144 1 -0.000278195 0.000352988 -0.000258473 145 1 0.000142234 -0.000005502 0.000130780 146 6 0.000446608 -0.001165165 0.000769249 147 8 -0.000068510 0.000479163 -0.000264519 148 6 -0.000079707 -0.000123061 -0.000188983 149 1 0.000116521 -0.000059889 -0.000031642 150 1 -0.000019081 0.000290423 -0.000044415 151 1 -0.000030480 0.000172384 -0.000096418 152 7 0.000077355 -0.000878217 -0.000133011 153 1 -0.000015181 0.000021472 0.000079671 154 1 0.000095802 0.000001344 -0.000018313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003113495 RMS 0.000345532 Leave Link 716 at Tue Apr 1 03:53:40 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003051359 RMS 0.000333105 Search for a local minimum. Step number 26 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33310D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -1.03D-04 DEPred=-2.69D-04 R= 3.84D-01 Trust test= 3.84D-01 RLast= 6.71D-01 DXMaxT set to 2.38D-01 ITU= 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 ITU= -1 1 1 -1 -1 0 Eigenvalues --- 0.00037 0.00177 0.00241 0.00251 0.00265 Eigenvalues --- 0.00267 0.00272 0.00297 0.00302 0.00342 Eigenvalues --- 0.00382 0.00422 0.00463 0.00496 0.00514 Eigenvalues --- 0.00532 0.00554 0.00630 0.00698 0.00717 Eigenvalues --- 0.00768 0.00777 0.00786 0.00803 0.00830 Eigenvalues --- 0.00925 0.00947 0.00964 0.00978 0.01068 Eigenvalues --- 0.01072 0.01096 0.01128 0.01148 0.01244 Eigenvalues --- 0.01290 0.01303 0.01336 0.01359 0.01370 Eigenvalues --- 0.01393 0.01400 0.01420 0.01450 0.01454 Eigenvalues --- 0.01485 0.01493 0.01560 0.01563 0.01576 Eigenvalues --- 0.01606 0.01614 0.01669 0.01686 0.01727 Eigenvalues --- 0.01804 0.01838 0.01856 0.01881 0.01895 Eigenvalues --- 0.01904 0.01923 0.01940 0.01960 0.01993 Eigenvalues --- 0.02008 0.02011 0.02027 0.02040 0.02062 Eigenvalues --- 0.02065 0.02074 0.02088 0.02114 0.02139 Eigenvalues --- 0.02170 0.02178 0.02193 0.02209 0.02214 Eigenvalues --- 0.02220 0.02235 0.02245 0.02310 0.02362 Eigenvalues --- 0.02385 0.02488 0.02545 0.02629 0.02731 Eigenvalues --- 0.02841 0.02965 0.03075 0.03157 0.03311 Eigenvalues --- 0.03503 0.03645 0.03791 0.03812 0.03847 Eigenvalues --- 0.04121 0.04204 0.04289 0.04383 0.04585 Eigenvalues --- 0.04607 0.04729 0.04760 0.04812 0.04973 Eigenvalues --- 0.05034 0.05075 0.05156 0.05304 0.05365 Eigenvalues --- 0.05370 0.05413 0.05416 0.05430 0.05461 Eigenvalues --- 0.05559 0.05581 0.05645 0.05657 0.05677 Eigenvalues --- 0.05731 0.05810 0.05843 0.05961 0.06061 Eigenvalues --- 0.06200 0.06279 0.06355 0.06503 0.06722 Eigenvalues --- 0.06849 0.06907 0.07085 0.07095 0.07112 Eigenvalues --- 0.07125 0.07140 0.07172 0.07195 0.07196 Eigenvalues --- 0.07197 0.07248 0.07309 0.07372 0.07395 Eigenvalues --- 0.07539 0.07568 0.07950 0.08585 0.09251 Eigenvalues --- 0.09414 0.09433 0.09502 0.09568 0.09595 Eigenvalues --- 0.09602 0.09767 0.09873 0.10592 0.11015 Eigenvalues --- 0.11272 0.11717 0.12066 0.12387 0.12779 Eigenvalues --- 0.12923 0.13011 0.13023 0.13255 0.13266 Eigenvalues --- 0.13428 0.14049 0.14205 0.14600 0.15092 Eigenvalues --- 0.15637 0.15661 0.15802 0.15899 0.15925 Eigenvalues --- 0.15959 0.15979 0.15980 0.15987 0.15991 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16011 0.16019 0.16022 0.16036 0.16064 Eigenvalues --- 0.16080 0.16099 0.16145 0.16275 0.16486 Eigenvalues --- 0.16879 0.17190 0.17222 0.17692 0.17862 Eigenvalues --- 0.18029 0.18940 0.18970 0.19217 0.19387 Eigenvalues --- 0.19518 0.19750 0.19825 0.20206 0.20500 Eigenvalues --- 0.20844 0.21161 0.21272 0.21796 0.21865 Eigenvalues --- 0.21993 0.22087 0.22546 0.22623 0.22730 Eigenvalues --- 0.22821 0.22905 0.23145 0.23269 0.23304 Eigenvalues --- 0.23618 0.23687 0.23716 0.23776 0.23812 Eigenvalues --- 0.23829 0.23867 0.23947 0.23993 0.24368 Eigenvalues --- 0.24408 0.24535 0.24660 0.24795 0.24834 Eigenvalues --- 0.24873 0.24917 0.24928 0.24946 0.24954 Eigenvalues --- 0.24968 0.24979 0.24981 0.24991 0.24994 Eigenvalues --- 0.24996 0.24997 0.24998 0.24998 0.25000 Eigenvalues --- 0.25009 0.25019 0.25048 0.25057 0.25113 Eigenvalues --- 0.25301 0.25687 0.25928 0.26242 0.26480 Eigenvalues --- 0.26794 0.27120 0.27749 0.27787 0.27890 Eigenvalues --- 0.28202 0.28390 0.28495 0.28617 0.28719 Eigenvalues --- 0.28963 0.29019 0.29741 0.30311 0.30495 Eigenvalues --- 0.30584 0.30824 0.31364 0.31451 0.31817 Eigenvalues --- 0.32198 0.32418 0.32429 0.32498 0.32544 Eigenvalues --- 0.32677 0.32873 0.33040 0.33289 0.33855 Eigenvalues --- 0.33875 0.33900 0.33909 0.33922 0.33938 Eigenvalues --- 0.33949 0.33960 0.33981 0.33988 0.33995 Eigenvalues --- 0.34058 0.34068 0.34113 0.34132 0.34147 Eigenvalues --- 0.34180 0.34189 0.34194 0.34196 0.34205 Eigenvalues --- 0.34215 0.34230 0.34254 0.34269 0.34279 Eigenvalues --- 0.34281 0.34289 0.34323 0.34328 0.34372 Eigenvalues --- 0.34391 0.34409 0.34414 0.34424 0.34435 Eigenvalues --- 0.34440 0.34474 0.34484 0.34488 0.34498 Eigenvalues --- 0.34506 0.34519 0.34524 0.34534 0.34556 Eigenvalues --- 0.34595 0.34616 0.34625 0.34751 0.34833 Eigenvalues --- 0.34872 0.35405 0.35517 0.35634 0.35712 Eigenvalues --- 0.35764 0.35990 0.36043 0.36083 0.36131 Eigenvalues --- 0.36186 0.36293 0.36463 0.36573 0.37357 Eigenvalues --- 0.37672 0.37967 0.38711 0.38781 0.38931 Eigenvalues --- 0.39555 0.39765 0.40860 0.41757 0.42103 Eigenvalues --- 0.42368 0.42917 0.43117 0.44263 0.44609 Eigenvalues --- 0.44845 0.44875 0.45101 0.45261 0.45333 Eigenvalues --- 0.45457 0.45611 0.45650 0.45969 0.46029 Eigenvalues --- 0.46128 0.46194 0.46483 0.47012 0.47481 Eigenvalues --- 0.47818 0.48452 0.48597 0.48713 0.48950 Eigenvalues --- 0.49028 0.49253 0.50243 0.50591 0.50814 Eigenvalues --- 0.51197 0.51433 0.51613 0.52126 0.52953 Eigenvalues --- 0.53180 0.53588 0.54032 0.55626 0.58062 Eigenvalues --- 0.60759 0.61996 0.76726 0.79274 0.81096 Eigenvalues --- 0.83103 0.89432 0.91059 0.91417 0.92101 Eigenvalues --- 0.93067 0.93566 0.93682 0.98102 1.39095 Eigenvalues --- 4.05037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.67165653D-04. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -1.03D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8003828331D-02 NUsed= 9 OKEnD=T EnDIS=F InvSVX: RCond= 2.43D-04 Info= 0 Equed=N FErr= 8.97D-13 BErr= 9.33D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.86952 0.83388 -0.39614 0.05802 -0.01075 RFO-DIIS coefs: -0.55636 0.11143 -0.05965 0.15006 Iteration 1 RMS(Cart)= 0.03975386 RMS(Int)= 0.00028883 Iteration 2 RMS(Cart)= 0.00078145 RMS(Int)= 0.00002483 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00002483 ITry= 1 IFail=0 DXMaxC= 4.27D-01 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94461 -0.00071 0.00039 -0.00045 -0.00006 1.94454 R2 2.77056 -0.00042 0.00110 -0.00109 0.00001 2.77056 R3 2.59226 0.00088 0.00019 0.00070 0.00089 2.59315 R4 2.06955 -0.00012 0.00025 -0.00062 -0.00037 2.06918 R5 2.94684 -0.00136 0.00009 -0.00132 -0.00124 2.94561 R6 2.89948 0.00028 -0.00046 0.00089 0.00042 2.89991 R7 2.07568 0.00010 -0.00044 0.00074 0.00031 2.07599 R8 2.06732 0.00001 0.00007 -0.00007 -0.00000 2.06732 R9 2.83033 -0.00107 0.00029 -0.00119 -0.00090 2.82942 R10 2.62302 -0.00036 0.00042 -0.00093 -0.00049 2.62253 R11 2.60784 -0.00033 0.00033 -0.00089 -0.00055 2.60729 R12 2.50799 -0.00022 0.00004 0.00017 0.00021 2.50820 R13 2.03926 0.00000 0.00005 -0.00008 -0.00004 2.03922 R14 2.58779 0.00040 0.00020 -0.00067 -0.00048 2.58731 R15 2.59429 -0.00012 -0.00003 0.00030 0.00026 2.59454 R16 3.74759 -0.00024 0.00063 0.00010 0.00073 3.74832 R17 2.03793 -0.00003 -0.00020 0.00015 -0.00006 2.03787 R18 2.31493 0.00005 0.00004 0.00016 0.00020 2.31514 R19 2.58693 -0.00015 0.00071 -0.00019 0.00052 2.58745 R20 1.91471 0.00018 -0.00007 0.00025 0.00018 1.91489 R21 2.76277 -0.00014 -0.00044 0.00008 -0.00036 2.76242 R22 2.59855 -0.00030 -0.00019 -0.00043 -0.00063 2.59793 R23 2.06850 -0.00004 -0.00012 0.00007 -0.00005 2.06845 R24 2.91135 0.00013 -0.00101 0.00079 -0.00021 2.91113 R25 2.91244 0.00007 0.00122 -0.00052 0.00070 2.91314 R26 2.06957 0.00005 -0.00005 0.00003 -0.00003 2.06954 R27 2.06598 -0.00012 0.00004 -0.00015 -0.00011 2.06587 R28 3.46715 -0.00018 0.00076 -0.00064 0.00012 3.46727 R29 3.56837 0.00041 0.00018 0.00180 0.00197 3.57034 R30 2.33097 0.00019 -0.00003 -0.00007 -0.00010 2.33087 R31 2.54489 -0.00057 0.00047 -0.00074 -0.00026 2.54462 R32 1.90967 0.00003 0.00025 -0.00022 0.00003 1.90970 R33 2.74249 -0.00029 0.00020 -0.00014 0.00007 2.74256 R34 2.58696 -0.00031 0.00079 -0.00102 -0.00023 2.58673 R35 2.06833 0.00008 -0.00018 0.00013 -0.00005 2.06828 R36 2.90910 0.00064 -0.00127 0.00229 0.00104 2.91013 R37 2.91564 0.00015 -0.00066 0.00087 0.00021 2.91585 R38 2.06784 0.00007 0.00005 0.00010 0.00015 2.06799 R39 2.06537 -0.00005 0.00011 -0.00007 0.00004 2.06541 R40 3.48180 0.00037 -0.00107 0.00128 0.00022 3.48202 R41 3.56388 -0.00004 -0.00015 0.00005 -0.00010 3.56379 R42 2.33767 0.00028 -0.00064 0.00075 0.00010 2.33777 R43 2.55564 -0.00032 0.00081 -0.00094 -0.00012 2.55552 R44 1.92924 0.00031 -0.00044 0.00098 0.00054 1.92978 R45 2.76591 -0.00020 -0.00154 0.00149 -0.00005 2.76587 R46 2.06641 -0.00008 0.00017 -0.00027 -0.00010 2.06631 R47 2.90861 0.00018 -0.00068 0.00088 0.00021 2.90882 R48 2.91544 -0.00006 -0.00031 0.00077 0.00046 2.91590 R49 2.06468 -0.00002 0.00032 -0.00031 0.00000 2.06468 R50 2.07482 0.00005 0.00013 -0.00004 0.00009 2.07491 R51 2.82936 -0.00012 -0.00033 0.00101 0.00067 2.83003 R52 2.61316 -0.00002 -0.00017 0.00020 0.00003 2.61319 R53 2.62064 -0.00018 0.00014 -0.00114 -0.00100 2.61964 R54 2.49522 -0.00023 0.00034 0.00035 0.00069 2.49591 R55 2.04037 -0.00002 -0.00004 0.00006 0.00002 2.04039 R56 2.61765 -0.00023 -0.00004 -0.00102 -0.00106 2.61659 R57 2.58058 0.00030 -0.00038 0.00068 0.00029 2.58087 R58 3.69807 -0.00027 0.00044 0.00010 0.00053 3.69860 R59 2.03684 0.00007 0.00007 -0.00006 0.00001 2.03686 R60 2.33535 -0.00005 0.00004 0.00017 0.00021 2.33556 R61 2.56874 0.00012 0.00005 0.00021 0.00025 2.56900 R62 3.67539 0.00005 0.00083 -0.00021 0.00060 3.67598 R63 3.84296 0.00009 0.00001 0.00070 0.00069 3.84365 R64 3.92136 -0.00000 -0.00123 0.00104 -0.00021 3.92115 R65 3.84960 -0.00003 -0.00105 0.00033 -0.00074 3.84886 R66 2.61692 -0.00020 -0.00007 0.00006 0.00000 2.61692 R67 2.64587 -0.00013 0.00091 -0.00144 -0.00052 2.64535 R68 2.06334 -0.00005 -0.00058 0.00044 -0.00014 2.06320 R69 2.61380 -0.00023 0.00050 -0.00144 -0.00092 2.61288 R70 2.63582 0.00007 -0.00040 0.00100 0.00061 2.63644 R71 2.04826 0.00003 -0.00006 0.00008 0.00003 2.04829 R72 2.63275 0.00009 0.00000 -0.00027 -0.00026 2.63249 R73 2.63327 0.00031 -0.00081 0.00142 0.00063 2.63390 R74 2.04880 -0.00000 -0.00003 0.00011 0.00008 2.04888 R75 2.65048 0.00003 0.00074 -0.00086 -0.00010 2.65038 R76 2.61232 -0.00011 -0.00030 0.00033 0.00005 2.61237 R77 2.04922 -0.00004 -0.00022 0.00022 -0.00001 2.04921 R78 2.62303 0.00017 -0.00011 0.00080 0.00068 2.62371 R79 2.60904 -0.00011 -0.00017 0.00009 -0.00009 2.60896 R80 2.75424 -0.00018 0.00048 -0.00090 -0.00042 2.75382 R81 2.59128 -0.00048 0.00009 -0.00035 -0.00024 2.59104 R82 2.83536 -0.00023 0.00045 0.00039 0.00084 2.83621 R83 2.74524 0.00006 0.00005 0.00029 0.00035 2.74558 R84 2.83032 -0.00000 -0.00019 0.00003 -0.00016 2.83016 R85 2.07370 -0.00008 -0.00001 -0.00010 -0.00012 2.07358 R86 2.07955 0.00015 -0.00010 0.00047 0.00037 2.07992 R87 2.07421 -0.00008 0.00013 -0.00003 0.00010 2.07431 R88 2.93788 -0.00034 -0.00099 0.00033 -0.00066 2.93722 R89 2.06691 0.00009 -0.00010 0.00031 0.00021 2.06712 R90 2.07180 -0.00002 -0.00001 0.00005 0.00004 2.07184 R91 2.92200 -0.00006 -0.00026 0.00087 0.00061 2.92261 R92 2.07422 -0.00010 0.00068 -0.00039 0.00029 2.07451 R93 2.07037 0.00008 -0.00046 0.00041 -0.00005 2.07033 R94 2.37883 0.00056 -0.00043 0.00054 0.00011 2.37894 R95 2.38447 0.00034 -0.00004 0.00060 0.00056 2.38502 R96 2.57774 -0.00001 0.00008 -0.00056 -0.00049 2.57725 R97 2.59601 0.00048 -0.00055 0.00121 0.00064 2.59666 R98 2.73307 -0.00039 0.00044 -0.00142 -0.00098 2.73209 R99 2.60323 -0.00006 -0.00022 0.00047 0.00027 2.60350 R100 2.83761 -0.00002 -0.00021 0.00036 0.00015 2.83777 R101 2.75519 0.00042 -0.00034 0.00049 0.00015 2.75535 R102 2.83652 0.00019 -0.00049 0.00021 -0.00028 2.83625 R103 2.07065 0.00001 0.00005 -0.00001 0.00004 2.07069 R104 2.07745 0.00000 -0.00009 0.00013 0.00005 2.07749 R105 2.06575 0.00005 0.00000 0.00007 0.00007 2.06582 R106 2.90279 -0.00021 0.00009 -0.00049 -0.00041 2.90238 R107 2.06441 -0.00000 0.00004 -0.00008 -0.00004 2.06437 R108 2.06670 0.00002 0.00004 -0.00008 -0.00004 2.06666 R109 2.06975 0.00001 -0.00010 0.00013 0.00004 2.06979 R110 2.07151 -0.00005 0.00008 -0.00004 0.00003 2.07155 R111 2.58224 0.00015 0.00063 -0.00056 0.00008 2.58232 R112 2.56861 -0.00012 0.00015 0.00000 0.00014 2.56874 R113 2.73666 0.00008 0.00012 -0.00032 -0.00019 2.73647 R114 2.60359 -0.00002 -0.00082 0.00109 0.00028 2.60387 R115 2.83876 0.00002 -0.00016 0.00031 0.00015 2.83891 R116 2.75709 -0.00028 0.00139 -0.00234 -0.00096 2.75613 R117 2.83760 -0.00034 -0.00032 -0.00031 -0.00064 2.83696 R118 2.07533 -0.00010 -0.00026 -0.00005 -0.00031 2.07502 R119 2.07663 0.00003 0.00000 0.00010 0.00010 2.07673 R120 2.06545 0.00009 0.00018 0.00019 0.00038 2.06583 R121 2.90539 0.00001 -0.00027 0.00014 -0.00013 2.90526 R122 2.06326 -0.00007 -0.00019 0.00007 -0.00012 2.06315 R123 2.06658 -0.00004 0.00018 -0.00016 0.00002 2.06660 R124 2.07032 0.00009 -0.00002 0.00007 0.00005 2.07037 R125 2.07230 -0.00001 0.00003 0.00008 0.00012 2.07242 R126 2.60707 -0.00021 0.00100 -0.00110 -0.00010 2.60697 R127 2.56093 -0.00011 -0.00056 0.00054 -0.00002 2.56092 R128 2.75250 -0.00006 0.00034 -0.00067 -0.00032 2.75218 R129 2.58479 0.00009 -0.00044 0.00037 -0.00007 2.58472 R130 2.83377 0.00007 -0.00030 0.00046 0.00017 2.83394 R131 2.76503 -0.00028 -0.00006 -0.00026 -0.00032 2.76470 R132 2.83279 -0.00040 -0.00069 -0.00022 -0.00090 2.83188 R133 2.07605 0.00000 -0.00000 0.00004 0.00003 2.07608 R134 2.07632 0.00001 -0.00003 0.00011 0.00008 2.07640 R135 2.06756 -0.00004 0.00008 -0.00006 0.00002 2.06758 R136 2.94243 -0.00041 -0.00013 -0.00034 -0.00047 2.94196 R137 2.07268 -0.00001 -0.00006 0.00014 0.00009 2.07277 R138 2.07036 0.00006 0.00007 -0.00012 -0.00006 2.07031 R139 2.96165 0.00011 -0.00032 0.00205 0.00173 2.96338 R140 2.07617 -0.00001 -0.00004 0.00010 0.00005 2.07623 R141 2.06902 0.00007 -0.00028 0.00022 -0.00006 2.06896 R142 2.38158 -0.00051 -0.00025 -0.00024 -0.00050 2.38108 R143 2.36922 -0.00004 0.00058 -0.00057 0.00001 2.36923 R144 2.32382 -0.00079 0.00035 -0.00057 -0.00022 2.32360 R145 2.87813 0.00001 -0.00067 0.00015 -0.00052 2.87761 R146 2.07160 -0.00007 -0.00018 -0.00013 -0.00031 2.07129 R147 2.07240 0.00003 0.00009 0.00033 0.00042 2.07282 R148 2.06236 0.00008 -0.00004 0.00017 0.00013 2.06250 R149 1.91001 -0.00009 0.00040 -0.00018 0.00021 1.91023 R150 1.90926 -0.00007 0.00041 -0.00035 0.00006 1.90932 R151 2.31171 -0.00022 0.00007 -0.00009 -0.00002 2.31170 R152 2.87922 -0.00007 -0.00002 -0.00009 -0.00011 2.87911 R153 2.06973 0.00003 -0.00014 0.00010 -0.00004 2.06969 R154 2.06864 -0.00003 0.00003 -0.00008 -0.00005 2.06859 R155 2.06697 -0.00001 0.00010 0.00001 0.00011 2.06708 R156 1.93984 0.00006 -0.00003 0.00008 0.00005 1.93989 R157 1.90685 0.00010 0.00015 -0.00017 -0.00001 1.90684 R158 2.32113 -0.00012 -0.00007 0.00009 0.00003 2.32115 R159 2.87049 -0.00009 -0.00068 0.00074 0.00006 2.87055 R160 2.06840 0.00002 0.00045 -0.00025 0.00021 2.06860 R161 2.06901 0.00018 -0.00014 0.00046 0.00031 2.06933 R162 2.06528 0.00010 -0.00054 0.00032 -0.00022 2.06506 R163 1.92965 -0.00007 0.00006 -0.00009 -0.00003 1.92962 R164 1.91419 -0.00010 0.00007 -0.00011 -0.00004 1.91416 A1 1.97551 -0.00025 -0.00166 0.00004 -0.00168 1.97383 A2 2.02636 -0.00012 -0.00181 -0.00145 -0.00332 2.02304 A3 2.08671 0.00019 -0.00034 -0.00105 -0.00144 2.08527 A4 1.90305 -0.00013 -0.00089 -0.00213 -0.00303 1.90002 A5 1.91629 -0.00177 0.00195 -0.00316 -0.00121 1.91509 A6 1.98447 0.00146 -0.00160 0.00539 0.00375 1.98822 A7 1.90264 0.00044 0.00057 -0.00054 0.00003 1.90267 A8 1.84165 -0.00022 -0.00191 0.00212 0.00020 1.84185 A9 1.91310 0.00027 0.00183 -0.00166 0.00018 1.91327 A10 1.89148 0.00095 0.00009 0.00113 0.00122 1.89270 A11 1.87114 0.00068 0.00046 -0.00101 -0.00055 1.87059 A12 1.95853 -0.00305 0.00033 -0.00302 -0.00269 1.95583 A13 1.87484 -0.00033 -0.00061 0.00106 0.00046 1.87529 A14 1.91731 0.00044 0.00012 -0.00099 -0.00087 1.91644 A15 1.94753 0.00141 -0.00042 0.00297 0.00255 1.95008 A16 2.09238 -0.00085 -0.00007 -0.00107 -0.00113 2.09125 A17 2.28299 0.00025 0.00073 -0.00044 0.00030 2.28329 A18 1.90393 0.00059 -0.00071 0.00142 0.00071 1.90465 A19 1.81799 -0.00021 0.00058 -0.00099 -0.00041 1.81758 A20 2.15700 0.00003 0.00017 -0.00024 -0.00009 2.15691 A21 1.99377 -0.00010 -0.00033 0.00051 0.00012 1.99388 A22 2.13156 0.00010 0.00012 0.00024 0.00035 2.13192 A23 1.81898 0.00012 0.00005 0.00013 0.00021 1.81918 A24 2.21694 0.00029 -0.00134 0.00100 -0.00024 2.21670 A25 2.22237 -0.00040 0.00133 -0.00093 0.00051 2.22288 A26 1.88993 -0.00038 0.00043 -0.00085 -0.00050 1.88943 A27 2.26684 0.00017 -0.00042 0.00056 0.00013 2.26697 A28 2.12637 0.00022 0.00003 0.00040 0.00041 2.12678 A29 2.12129 -0.00031 -0.00063 -0.00017 -0.00079 2.12050 A30 2.01220 0.00028 0.00055 0.00039 0.00095 2.01315 A31 2.14729 0.00003 0.00027 -0.00050 -0.00023 2.14707 A32 2.01147 -0.00027 0.00186 -0.00289 -0.00103 2.01044 A33 2.03693 -0.00013 0.00059 -0.00036 0.00022 2.03715 A34 2.10370 0.00042 -0.00142 0.00213 0.00070 2.10440 A35 1.92611 0.00037 0.00061 -0.00124 -0.00063 1.92548 A36 1.91170 -0.00092 -0.00039 -0.00170 -0.00209 1.90960 A37 1.98148 -0.00007 -0.00016 0.00080 0.00064 1.98212 A38 1.92502 -0.00019 -0.00183 0.00190 0.00007 1.92509 A39 1.84082 -0.00047 0.00040 0.00004 0.00044 1.84126 A40 1.87709 0.00131 0.00132 0.00040 0.00173 1.87882 A41 1.91300 0.00069 0.00259 -0.00348 -0.00091 1.91210 A42 1.91443 0.00053 -0.00293 0.00440 0.00147 1.91590 A43 2.00721 -0.00285 0.00002 -0.00300 -0.00299 2.00422 A44 1.87089 -0.00020 0.00016 0.00041 0.00058 1.87147 A45 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Maximum Force 0.003051 0.002500 NO RMS Force 0.000333 0.001667 YES Maximum Displacement 0.427224 0.010000 NO RMS Displacement 0.039834 0.006667 NO Predicted change in Energy=-2.443457D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 03:53:41 2025, MaxMem= 4026531840 cpu: 7.1 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.427636 6.384650 18.176464 2 1 0 21.838948 5.441428 18.172854 3 6 0 21.292403 6.947846 19.523323 4 1 0 20.228133 7.061727 19.754199 5 6 0 21.937493 5.983329 20.564120 6 1 0 23.029943 6.050785 20.470046 7 1 0 21.670300 6.354777 21.557812 8 6 0 21.497777 4.565951 20.365383 9 7 0 21.981418 3.838058 19.287325 10 6 0 21.310811 2.693934 19.341592 11 1 0 21.460817 1.880686 18.648336 12 7 0 20.428434 2.608485 20.384983 13 6 0 20.555448 3.811769 21.033852 14 1 0 19.976434 4.048635 21.912243 15 6 0 21.898072 8.349629 19.675178 16 8 0 21.639699 9.057272 20.641304 17 7 0 13.070505 2.955080 26.380553 18 1 0 13.564052 2.834070 27.257237 19 6 0 13.891347 2.811601 25.179504 20 1 0 14.149364 3.795669 24.775608 21 6 0 15.169352 2.023423 25.523932 22 1 0 14.897248 1.053938 25.954536 23 1 0 15.738207 1.824386 24.611847 24 16 0 16.289897 2.854894 26.715368 25 6 0 13.179383 2.068948 24.031462 26 8 0 13.489547 2.345941 22.870233 27 7 0 12.292705 3.610094 20.102611 28 1 0 13.081896 4.203769 20.317031 29 6 0 12.365197 2.794550 18.904321 30 1 0 11.504449 3.016853 18.265887 31 6 0 13.681732 3.042046 18.144713 32 1 0 14.528222 2.727584 18.762879 33 1 0 13.674215 2.431642 17.238107 34 16 0 13.923388 4.819922 17.725248 35 6 0 12.268748 1.282158 19.194534 36 8 0 11.769202 0.522271 18.355823 37 7 0 12.818553 0.864857 20.357440 38 1 0 13.074836 1.539024 21.080394 39 6 0 12.836735 -0.552534 20.721990 40 1 0 12.970295 -1.118146 19.795778 41 6 0 13.988081 -0.894224 21.684816 42 1 0 13.864582 -0.333057 22.614106 43 1 0 13.880406 -1.957107 21.938355 44 6 0 15.349539 -0.648582 21.111350 45 7 0 15.886256 -1.464910 20.132681 46 6 0 17.079940 -0.947070 19.905921 47 1 0 17.791582 -1.359036 19.206165 48 7 0 17.386875 0.151384 20.691044 49 6 0 16.264631 0.337179 21.446882 50 1 0 16.173699 1.145967 22.153544 51 6 0 11.451772 -0.878076 21.319350 52 8 0 11.202681 -0.849733 22.529583 53 26 0 19.006678 1.248705 20.637945 54 6 0 20.742964 -1.062998 18.823597 55 6 0 20.275918 0.034119 23.512426 56 6 0 17.257046 3.641520 22.414116 57 6 0 17.694174 2.516373 17.729367 58 7 0 20.248187 -0.184890 21.070889 59 6 0 20.896333 -1.050252 20.199835 60 6 0 21.742348 -1.988013 20.926793 61 6 0 21.595106 -1.681684 22.255117 62 6 0 20.671459 -0.562642 22.329541 63 6 0 22.231336 -2.360471 23.428759 64 6 0 22.600829 -3.042634 20.291691 65 6 0 24.030785 -2.565215 19.913313 66 6 0 25.101475 -2.742509 21.015174 67 8 0 26.205102 -2.176776 20.799001 68 8 0 24.851297 -3.454243 22.026975 69 7 0 18.796914 1.748301 22.598416 70 6 0 19.404047 1.115436 23.642868 71 6 0 19.029260 1.711863 24.905417 72 6 0 18.170047 2.745014 24.601373 73 6 0 18.033415 2.748926 23.149727 74 6 0 19.522126 1.250468 26.246776 75 6 0 17.490175 3.707272 25.531138 76 6 0 18.449234 4.537204 26.397355 77 7 0 17.723298 2.806976 20.158061 78 6 0 17.116916 3.669208 21.027655 79 6 0 16.292323 4.622855 20.315242 80 6 0 16.424913 4.320628 18.977441 81 6 0 17.317063 3.168674 18.912309 82 6 0 15.469086 5.692851 20.974225 83 6 0 15.801537 4.980784 17.781881 84 6 0 16.116627 6.478576 17.637243 85 7 0 19.169411 0.791475 18.659882 86 6 0 18.534746 1.425209 17.611676 87 6 0 18.903707 0.803042 16.347613 88 6 0 19.775883 -0.207182 16.646890 89 6 0 19.921841 -0.188150 18.102486 90 6 0 18.393183 1.226526 15.002626 91 6 0 20.469812 -1.190272 15.753749 92 6 0 19.893858 -2.634674 15.829037 93 6 0 20.990496 -3.713894 16.131990 94 8 0 21.904046 -3.371764 16.929493 95 8 0 20.807564 -4.819467 15.569744 96 1 0 17.306062 1.092243 14.918414 97 1 0 18.603272 2.285201 14.796735 98 1 0 18.857931 0.636902 14.206732 99 1 0 14.928757 5.295000 21.843409 100 1 0 16.089624 6.525930 21.332864 101 1 0 14.729044 6.105811 20.283673 102 1 0 19.615885 0.159297 26.282120 103 1 0 20.513349 1.663731 26.481912 104 1 0 18.835110 1.544639 27.044601 105 1 0 22.487358 -1.644068 24.219498 106 1 0 21.553423 -3.104802 23.873533 107 1 0 23.150956 -2.871861 23.116223 108 1 0 19.167697 -2.708729 16.650213 109 1 0 19.354613 -2.897770 14.913242 110 1 0 15.754155 7.054229 18.493511 111 1 0 17.198763 6.631376 17.560089 112 1 0 15.648272 6.883600 16.732092 113 1 0 19.056229 3.904179 27.050701 114 1 0 19.129248 5.095016 25.744611 115 1 0 17.899187 5.252509 27.019830 116 1 0 24.363581 -3.147850 19.044454 117 1 0 24.029231 -1.519769 19.585725 118 1 0 20.438937 -0.829320 14.718439 119 1 0 21.524401 -1.259643 16.042336 120 1 0 22.713130 -3.885856 20.979388 121 1 0 22.121460 -3.411322 19.377194 122 1 0 17.283393 2.897388 16.800928 123 1 0 16.704721 4.395564 22.963556 124 1 0 20.694501 -0.377633 24.423526 125 1 0 21.282886 -1.820575 18.252120 126 1 0 16.156282 4.485777 16.875741 127 1 0 16.875325 4.403838 24.956566 128 6 0 20.444485 6.613674 17.246949 129 8 0 19.635307 7.534509 17.342846 130 6 0 20.433414 5.624869 16.088955 131 1 0 21.431450 5.510511 15.650509 132 1 0 20.120867 4.636520 16.447632 133 1 0 19.734168 5.974130 15.327192 134 7 0 22.803577 8.704439 18.711365 135 1 0 22.796515 8.182650 17.845628 136 1 0 23.089163 9.673373 18.690151 137 6 0 11.990058 3.805074 26.391668 138 8 0 11.527181 4.297417 25.371963 139 6 0 11.369654 4.058252 27.759964 140 1 0 10.364455 3.623758 27.777874 141 1 0 11.947437 3.641088 28.590866 142 1 0 11.261969 5.137521 27.901728 143 7 0 12.335105 1.082940 24.389510 144 1 0 11.921750 0.451133 23.693984 145 1 0 12.105114 0.957965 25.364023 146 6 0 11.102857 3.812389 20.748414 147 8 0 10.084270 3.202401 20.433581 148 6 0 11.142327 4.814854 21.889009 149 1 0 11.316323 4.302720 22.840703 150 1 0 11.930896 5.564457 21.765037 151 1 0 10.171573 5.313415 21.946016 152 7 0 10.509765 -1.167262 20.382806 153 1 0 10.707503 -0.852683 19.431698 154 1 0 9.547152 -1.133096 20.696227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0242860 0.0160737 0.0153208 Leave Link 202 at Tue Apr 1 03:53:41 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18656.2939017359 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 03:53:41 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74665 LenP2D= 215388. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1288 1294 1303 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 03:53:44 2025, MaxMem= 4026531840 cpu: 62.1 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 03:53:44 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.023417 -0.002485 -0.017252 Rot= 1.000000 0.000025 0.000239 -0.000070 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92632731753 Leave Link 401 at Tue Apr 1 03:53:55 2025, MaxMem= 4026531840 cpu: 186.7 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.79412047208 DIIS: error= 1.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.79412047208 IErMin= 1 ErrMin= 1.46D-03 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 3.60D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 GapD= 0.932 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.64D-05 MaxDP=9.41D-03 OVMax= 1.13D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.64D-05 CP: 1.00D+00 E= -4819.80050361836 Delta-E= -0.006383146276 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80050361836 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-05 BMatP= 3.60D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: -0.485D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.484D-01 0.105D+01 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=5.21D-05 MaxDP=1.09D-02 DE=-6.38D-03 OVMax= 5.73D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.19D-05 CP: 1.00D+00 1.05D+00 E= -4819.79803635893 Delta-E= 0.002467259426 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80050361836 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-03 BMatP= 8.18D-05 IDIUse=3 WtCom= 2.14D-01 WtEn= 7.86D-01 Coeff-Com: -0.520D-01 0.954D+00 0.982D-01 Coeff-En: 0.000D+00 0.942D+00 0.585D-01 Coeff: -0.111D-01 0.944D+00 0.670D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.20D-05 MaxDP=1.71D-02 DE= 2.47D-03 OVMax= 6.76D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 1.07D+00 -1.10D-01 E= -4819.79991133944 Delta-E= -0.001874980506 Rises=F Damp=F DIIS: error= 9.65D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80050361836 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 9.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-04 BMatP= 8.18D-05 IDIUse=3 WtCom= 2.44D-01 WtEn= 7.56D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.493D-01 0.709D+00 0.142D+00 0.198D+00 Coeff-En: 0.000D+00 0.747D+00 0.945D-01 0.159D+00 Coeff: -0.120D-01 0.738D+00 0.106D+00 0.168D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=1.08D-02 DE=-1.87D-03 OVMax= 3.06D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 8.15D-06 CP: 1.00D+00 1.08D+00 2.57D-01 7.77D-02 E= -4819.80043688130 Delta-E= -0.000525541865 Rises=F Damp=F DIIS: error= 5.72D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80050361836 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 5.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-04 BMatP= 8.18D-05 IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.344D-01 0.450D+00 0.310D-01 0.216D+00 0.337D+00 Coeff-En: 0.000D+00 0.673D-01 0.000D+00 0.292D+00 0.641D+00 Coeff: -0.101D-01 0.180D+00 0.913D-02 0.270D+00 0.551D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=9.23D-03 DE=-5.26D-04 OVMax= 2.41D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 1.10D+00 -1.08D-01 4.40D-01 1.82D-01 E= -4819.80021975230 Delta-E= 0.000217129000 Rises=F Damp=F DIIS: error= 8.04D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80050361836 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 8.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-04 BMatP= 8.18D-05 IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 EnCoef did 16 forward-backward iterations Coeff-Com: -0.147D-01 0.163D+00 0.323D-01 0.128D+00 0.464D+00 0.228D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.586D-01 0.606D+00 0.335D+00 Coeff: -0.433D-02 0.481D-01 0.951D-02 0.790D-01 0.564D+00 0.303D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=3.18D-03 DE= 2.17D-04 OVMax= 9.79D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.96D-06 CP: 1.00D+00 1.09D+00 4.18D-02 4.98D-01 6.63D-01 CP: 1.79D-01 E= -4819.80054291010 Delta-E= -0.000323157798 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80054291010 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 8.18D-05 IDIUse=3 WtCom= 3.59D-01 WtEn= 6.41D-01 EnCoef did 9 forward-backward iterations Coeff-Com: -0.838D-02 0.798D-01 0.249D-01 0.647D-01 0.456D+00 0.233D+00 Coeff-Com: 0.150D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.452D+00 0.178D+00 Coeff-En: 0.370D+00 Coeff: -0.301D-02 0.287D-01 0.896D-02 0.233D-01 0.454D+00 0.198D+00 Coeff: 0.291D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=3.36D-03 DE=-3.23D-04 OVMax= 2.18D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 8.17D-06 CP: 1.00D+00 1.10D+00 9.59D-02 4.15D-01 2.93D-01 CP: 1.01D+00 -1.04D+00 E= -4819.80049644467 Delta-E= 0.000046465426 Rises=F Damp=F DIIS: error= 4.65D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -4819.80054291010 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 4.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-05 BMatP= 8.18D-05 IDIUse=3 WtCom= 3.59D-01 WtEn= 6.41D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.376D-02 0.229D-01 0.142D-01 0.132D-01 0.408D+00 0.195D+00 Coeff-Com: 0.267D+00 0.843D-01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.295D+00 0.000D+00 Coeff-En: 0.479D+00 0.226D+00 Coeff: -0.135D-02 0.822D-02 0.510D-02 0.476D-02 0.335D+00 0.699D-01 Coeff: 0.403D+00 0.175D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=2.62D-03 DE= 4.65D-05 OVMax= 1.69D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 1.00D+00 1.10D+00 1.47D-01 2.06D-01 9.00D-01 CP: 5.91D-01 5.10D-01 -1.14D-01 E= -4819.80060524469 Delta-E= -0.000108800017 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80060524469 IErMin= 9 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 8.18D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 EnCoef did 9 forward-backward iterations Coeff-Com: 0.634D-05-0.135D-01-0.119D-01-0.218D-01 0.214D+00-0.467D-03 Coeff-Com: 0.370D+00 0.204D+00 0.260D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.141D+00 0.000D+00 Coeff-En: 0.286D+00 0.179D+00 0.393D+00 Coeff: 0.633D-05-0.135D-01-0.119D-01-0.218D-01 0.214D+00-0.467D-03 Coeff: 0.370D+00 0.204D+00 0.260D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=8.83D-04 DE=-1.09D-04 OVMax= 4.46D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.97D-07 CP: 1.00D+00 1.10D+00 1.22D-01 3.43D-01 8.46D-01 CP: 5.58D-01 3.94D-01 3.09D-01 5.75D-01 E= -4819.80062935296 Delta-E= -0.000024108267 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80062935296 IErMin=10 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 2.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-03-0.129D-01-0.115D-01-0.161D-01 0.739D-01-0.343D-01 Coeff-Com: 0.195D+00 0.106D+00 0.169D+00 0.531D+00 Coeff: 0.620D-03-0.129D-01-0.115D-01-0.161D-01 0.739D-01-0.343D-01 Coeff: 0.195D+00 0.106D+00 0.169D+00 0.531D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.95D-04 DE=-2.41D-05 OVMax= 1.49D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 3.67D-07 CP: 1.00D+00 1.10D+00 1.26D-01 3.49D-01 9.18D-01 CP: 6.04D-01 4.93D-01 3.54D-01 7.97D-01 1.16D+00 E= -4819.80062978472 Delta-E= -0.000000431763 Rises=F Damp=F DIIS: error= 8.72D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80062978472 IErMin=11 ErrMin= 8.72D-06 ErrMax= 8.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-03-0.631D-02-0.712D-02-0.539D-02-0.128D-02-0.273D-01 Coeff-Com: 0.431D-01 0.165D-01 0.531D-01 0.498D+00 0.436D+00 Coeff: 0.477D-03-0.631D-02-0.712D-02-0.539D-02-0.128D-02-0.273D-01 Coeff: 0.431D-01 0.165D-01 0.531D-01 0.498D+00 0.436D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=2.68D-04 DE=-4.32D-07 OVMax= 1.28D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.10D+00 1.27D-01 3.57D-01 9.68D-01 CP: 6.57D-01 5.62D-01 4.06D-01 9.61D-01 1.66D+00 CP: 9.67D-01 E= -4819.80063007052 Delta-E= -0.000000285800 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80063007052 IErMin=12 ErrMin= 6.16D-06 ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 5.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-04 0.444D-02-0.282D-03 0.968D-02-0.550D-01 0.154D-02 Coeff-Com: -0.119D+00-0.776D-01-0.929D-01 0.133D+00 0.292D+00 0.904D+00 Coeff: -0.652D-04 0.444D-02-0.282D-03 0.968D-02-0.550D-01 0.154D-02 Coeff: -0.119D+00-0.776D-01-0.929D-01 0.133D+00 0.292D+00 0.904D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=4.98D-04 DE=-2.86D-07 OVMax= 2.38D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.10D+00 1.30D-01 3.74D-01 1.06D+00 CP: 7.52D-01 6.81D-01 5.07D-01 1.27D+00 2.41D+00 CP: 1.66D+00 1.43D+00 E= -4819.80063044484 Delta-E= -0.000000374323 Rises=F Damp=F DIIS: error= 5.73D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80063044484 IErMin=13 ErrMin= 5.73D-06 ErrMax= 5.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03 0.790D-02 0.232D-02 0.128D-01-0.445D-01 0.175D-01 Coeff-Com: -0.132D+00-0.845D-01-0.118D+00-0.139D+00-0.842D-01 0.806D+00 Coeff-Com: 0.756D+00 Coeff: -0.359D-03 0.790D-02 0.232D-02 0.128D-01-0.445D-01 0.175D-01 Coeff: -0.132D+00-0.845D-01-0.118D+00-0.139D+00-0.842D-01 0.806D+00 Coeff: 0.756D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=4.84D-04 DE=-3.74D-07 OVMax= 2.30D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.10D+00 1.32D-01 3.91D-01 1.15D+00 CP: 8.46D-01 7.89D-01 6.10D-01 1.57D+00 3.00D+00 CP: 2.27D+00 2.48D+00 1.15D+00 E= -4819.80063066715 Delta-E= -0.000000222302 Rises=F Damp=F DIIS: error= 5.81D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80063066715 IErMin=13 ErrMin= 5.73D-06 ErrMax= 5.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03 0.486D-02 0.136D-02 0.679D-02-0.144D-01 0.129D-01 Coeff-Com: -0.625D-01-0.442D-01-0.615D-01-0.158D+00-0.242D+00 0.302D+00 Coeff-Com: 0.704D+00 0.550D+00 Coeff: -0.275D-03 0.486D-02 0.136D-02 0.679D-02-0.144D-01 0.129D-01 Coeff: -0.625D-01-0.442D-01-0.615D-01-0.158D+00-0.242D+00 0.302D+00 Coeff: 0.704D+00 0.550D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.91D-04 DE=-2.22D-07 OVMax= 1.40D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.10D+00 1.34D-01 4.00D-01 1.20D+00 CP: 9.01D-01 8.64D-01 6.65D-01 1.76D+00 3.00D+00 CP: 2.67D+00 3.00D+00 1.86D+00 2.22D+00 E= -4819.80063075242 Delta-E= -0.000000085278 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80063075242 IErMin=15 ErrMin= 4.00D-06 ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.977D-03-0.227D-03 0.421D-03 0.790D-02 0.368D-02 Coeff-Com: 0.228D-02-0.569D-02-0.419D-02-0.696D-01-0.205D+00-0.740D-01 Coeff-Com: 0.335D+00 0.514D+00 0.495D+00 Coeff: -0.101D-03 0.977D-03-0.227D-03 0.421D-03 0.790D-02 0.368D-02 Coeff: 0.228D-02-0.569D-02-0.419D-02-0.696D-01-0.205D+00-0.740D-01 Coeff: 0.335D+00 0.514D+00 0.495D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=1.49D-04 DE=-8.53D-08 OVMax= 7.16D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 8.29D-08 CP: 1.00D+00 1.11D+00 1.34D-01 4.05D-01 1.23D+00 CP: 9.30D-01 8.99D-01 6.95D-01 1.86D+00 3.00D+00 CP: 2.89D+00 3.00D+00 2.17D+00 3.00D+00 1.26D+00 E= -4819.80063077662 Delta-E= -0.000000024200 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80063077662 IErMin=16 ErrMin= 2.71D-06 ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 5.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-04-0.941D-03-0.797D-03-0.241D-02 0.126D-01-0.196D-02 Coeff-Com: 0.257D-01 0.955D-02 0.194D-01 0.364D-02-0.104D+00-0.186D+00 Coeff-Com: 0.311D-01 0.254D+00 0.422D+00 0.518D+00 Coeff: 0.112D-04-0.941D-03-0.797D-03-0.241D-02 0.126D-01-0.196D-02 Coeff: 0.257D-01 0.955D-02 0.194D-01 0.364D-02-0.104D+00-0.186D+00 Coeff: 0.311D-01 0.254D+00 0.422D+00 0.518D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=9.27D-05 DE=-2.42D-08 OVMax= 4.50D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 9.29D-08 CP: 1.00D+00 1.11D+00 1.35D-01 4.07D-01 1.24D+00 CP: 9.47D-01 9.24D-01 7.13D-01 1.92D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.44D+00 3.00D+00 1.50D+00 CP: 1.42D+00 E= -4819.80063078725 Delta-E= -0.000000010630 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80063078725 IErMin=17 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-10 BMatP= 3.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D-04-0.114D-02-0.659D-03-0.197D-02 0.633D-02-0.311D-02 Coeff-Com: 0.177D-01 0.809D-02 0.154D-01 0.467D-01 0.175D-01-0.831D-01 Coeff-Com: -0.128D+00-0.592D-01 0.294D-01 0.349D+00 0.788D+00 Coeff: 0.525D-04-0.114D-02-0.659D-03-0.197D-02 0.633D-02-0.311D-02 Coeff: 0.177D-01 0.809D-02 0.154D-01 0.467D-01 0.175D-01-0.831D-01 Coeff: -0.128D+00-0.592D-01 0.294D-01 0.349D+00 0.788D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.83D-05 DE=-1.06D-08 OVMax= 1.51D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 4.14D-08 CP: 1.00D+00 1.11D+00 1.35D-01 4.08D-01 1.25D+00 CP: 9.51D-01 9.34D-01 7.16D-01 1.94D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.66D+00 3.00D+00 1.56D+00 CP: 1.80D+00 1.50D+00 E= -4819.80063078996 Delta-E= -0.000000002710 Rises=F Damp=F DIIS: error= 7.24D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.80063078996 IErMin=18 ErrMin= 7.24D-07 ErrMax= 7.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-10 BMatP= 7.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-04-0.396D-03 0.990D-04-0.439D-03-0.202D-02-0.122D-02 Coeff-Com: -0.905D-03 0.119D-02 0.302D-03 0.392D-01 0.659D-01 0.365D-01 Coeff-Com: -0.123D+00-0.188D+00-0.230D+00-0.194D-01 0.669D+00 0.753D+00 Coeff: 0.385D-04-0.396D-03 0.990D-04-0.439D-03-0.202D-02-0.122D-02 Coeff: -0.905D-03 0.119D-02 0.302D-03 0.392D-01 0.659D-01 0.365D-01 Coeff: -0.123D+00-0.188D+00-0.230D+00-0.194D-01 0.669D+00 0.753D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=3.64D-05 DE=-2.71D-09 OVMax= 1.79D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 1.11D+00 1.35D-01 4.09D-01 1.26D+00 CP: 9.58D-01 9.44D-01 7.23D-01 1.96D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.85D+00 3.00D+00 1.62D+00 CP: 2.17D+00 2.14D+00 1.72D+00 E= -4819.80063079202 Delta-E= -0.000000002059 Rises=F Damp=F DIIS: error= 8.21D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80063079202 IErMin=18 ErrMin= 7.24D-07 ErrMax= 8.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 6.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04 0.115D-03 0.457D-03 0.358D-03-0.450D-02 0.303D-03 Coeff-Com: -0.841D-02-0.159D-02-0.657D-02 0.158D-01 0.475D-01 0.654D-01 Coeff-Com: -0.525D-01-0.138D+00-0.207D+00-0.171D+00 0.240D+00 0.650D+00 Coeff-Com: 0.570D+00 Coeff: 0.135D-04 0.115D-03 0.457D-03 0.358D-03-0.450D-02 0.303D-03 Coeff: -0.841D-02-0.159D-02-0.657D-02 0.158D-01 0.475D-01 0.654D-01 Coeff: -0.525D-01-0.138D+00-0.207D+00-0.171D+00 0.240D+00 0.650D+00 Coeff: 0.570D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.87D-08 MaxDP=1.95D-05 DE=-2.06D-09 OVMax= 9.05D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.11D+00 1.35D-01 4.09D-01 1.26D+00 CP: 9.62D-01 9.47D-01 7.27D-01 1.97D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.97D+00 3.00D+00 1.66D+00 CP: 2.38D+00 2.47D+00 2.31D+00 1.09D+00 E= -4819.80063079305 Delta-E= -0.000000001026 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80063079305 IErMin=20 ErrMin= 4.81D-07 ErrMax= 4.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 3.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-07 0.164D-03 0.300D-03 0.289D-03-0.239D-02 0.519D-03 Coeff-Com: -0.520D-02-0.760D-03-0.449D-02 0.130D-02 0.136D-01 0.331D-01 Coeff-Com: 0.355D-03-0.417D-01-0.667D-01-0.115D+00-0.376D-01 0.210D+00 Coeff-Com: 0.363D+00 0.652D+00 Coeff: -0.641D-07 0.164D-03 0.300D-03 0.289D-03-0.239D-02 0.519D-03 Coeff: -0.520D-02-0.760D-03-0.449D-02 0.130D-02 0.136D-01 0.331D-01 Coeff: 0.355D-03-0.417D-01-0.667D-01-0.115D+00-0.376D-01 0.210D+00 Coeff: 0.363D+00 0.652D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=6.71D-06 DE=-1.03D-09 OVMax= 1.41D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.80063079289 Delta-E= 0.000000000156 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80063079305 IErMin=20 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-04 0.905D-04-0.106D-05-0.287D-03 0.189D-03-0.786D-03 Coeff-Com: 0.202D-03-0.855D-03-0.341D-02-0.577D-02 0.436D-03 0.168D-01 Coeff-Com: 0.127D-01 0.261D-01-0.269D-01-0.103D+00-0.616D-01 0.439D-01 Coeff-Com: 0.496D+00 0.606D+00 Coeff: 0.363D-04 0.905D-04-0.106D-05-0.287D-03 0.189D-03-0.786D-03 Coeff: 0.202D-03-0.855D-03-0.341D-02-0.577D-02 0.436D-03 0.168D-01 Coeff: 0.127D-01 0.261D-01-0.269D-01-0.103D+00-0.616D-01 0.439D-01 Coeff: 0.496D+00 0.606D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.61D-06 DE= 1.56D-10 OVMax= 8.04D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 E= -4819.80063079377 Delta-E= -0.000000000880 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80063079377 IErMin=20 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 3.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-04-0.128D-03 0.488D-03-0.449D-04 0.103D-02 0.370D-03 Coeff-Com: 0.819D-03-0.214D-02-0.662D-02-0.954D-02 0.816D-02 0.155D-01 Coeff-Com: 0.358D-01 0.160D-01-0.480D-01-0.910D-01-0.933D-01 0.116D+00 Coeff-Com: 0.369D+00 0.688D+00 Coeff: -0.243D-04-0.128D-03 0.488D-03-0.449D-04 0.103D-02 0.370D-03 Coeff: 0.819D-03-0.214D-02-0.662D-02-0.954D-02 0.816D-02 0.155D-01 Coeff: 0.358D-01 0.160D-01-0.480D-01-0.910D-01-0.933D-01 0.116D+00 Coeff: 0.369D+00 0.688D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.54D-09 MaxDP=2.35D-06 DE=-8.80D-10 OVMax= 6.12D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 5.82D-09 CP: 1.00D+00 1.64D+00 E= -4819.80063079337 Delta-E= 0.000000000400 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80063079377 IErMin=20 ErrMin= 3.91D-08 ErrMax= 3.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-04-0.312D-05 0.979D-05-0.103D-03-0.448D-03-0.207D-04 Coeff-Com: -0.715D-03-0.796D-03 0.307D-03 0.434D-03 0.168D-02 0.624D-02 Coeff-Com: 0.151D-01 0.138D-01-0.113D-01-0.730D-01-0.175D+00-0.778D-01 Coeff-Com: 0.487D+00 0.814D+00 Coeff: 0.156D-04-0.312D-05 0.979D-05-0.103D-03-0.448D-03-0.207D-04 Coeff: -0.715D-03-0.796D-03 0.307D-03 0.434D-03 0.168D-02 0.624D-02 Coeff: 0.151D-01 0.138D-01-0.113D-01-0.730D-01-0.175D+00-0.778D-01 Coeff: 0.487D+00 0.814D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.48D-06 DE= 4.00D-10 OVMax= 1.17D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 9.23D-09 CP: 1.00D+00 1.90D+00 -5.14D-03 E= -4819.80063079297 Delta-E= 0.000000000404 Rises=F Damp=F DIIS: error= 3.23D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.80063079377 IErMin=20 ErrMin= 3.23D-08 ErrMax= 3.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-13 BMatP= 2.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-05 0.295D-04 0.227D-04-0.909D-04 0.504D-04 0.550D-03 Coeff-Com: 0.171D-02 0.135D-02-0.471D-02-0.492D-02-0.690D-02 0.602D-02 Coeff-Com: 0.230D-01 0.312D-01-0.761D-02-0.152D+00-0.166D+00 0.116D+00 Coeff-Com: 0.528D+00 0.634D+00 Coeff: -0.259D-05 0.295D-04 0.227D-04-0.909D-04 0.504D-04 0.550D-03 Coeff: 0.171D-02 0.135D-02-0.471D-02-0.492D-02-0.690D-02 0.602D-02 Coeff: 0.230D-01 0.312D-01-0.761D-02-0.152D+00-0.166D+00 0.116D+00 Coeff: 0.528D+00 0.634D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=6.43D-07 DE= 4.04D-10 OVMax= 1.79D-06 SCF Done: E(RB3LYP) = -4819.80063079 A.U. after 24 cycles NFock= 24 Conv=0.31D-08 -V/T= 2.0168 KE= 4.740367105752D+03 PE=-4.868067520961D+04 EE= 2.046421357133D+04 Leave Link 502 at Tue Apr 1 04:03:23 2025, MaxMem= 4026531840 cpu: 10197.1 elap: 567.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 04:03:23 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74665 LenP2D= 215388. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 04:03:24 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 04:03:24 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 04:04:42 2025, MaxMem= 4026531840 cpu: 1414.1 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61309565D+01 1.49124681D+00-7.28221819D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000206718 0.000273787 0.000292297 2 1 0.000540628 0.000256671 -0.000261399 3 6 -0.000534061 0.000285135 -0.000566164 4 1 -0.000018311 -0.000086818 0.000012857 5 6 0.000265138 0.000002652 0.000469702 6 1 -0.000095722 -0.000128889 -0.000141119 7 1 0.000145748 -0.000008380 0.000003021 8 6 0.000400036 0.000006209 0.000144502 9 7 -0.000314254 0.000089704 0.000066870 10 6 0.000229620 -0.000200136 0.000032662 11 1 -0.000006453 0.000049453 -0.000024122 12 7 -0.000335401 -0.000053993 -0.000272903 13 6 -0.000042766 -0.000011017 0.000160414 14 1 -0.000116157 0.000050014 -0.000100188 15 6 0.000747020 0.000021868 0.000252080 16 8 -0.000228098 -0.000075749 -0.000090213 17 7 -0.000022716 -0.000264928 -0.000102921 18 1 0.000016787 0.000076346 0.000070632 19 6 -0.000057128 0.000026209 -0.000098882 20 1 0.000051165 -0.000018202 0.000007506 21 6 -0.000004189 -0.000169895 0.000237749 22 1 0.000008614 -0.000045561 0.000098710 23 1 -0.000083884 0.000051046 0.000018105 24 16 0.000045645 0.000082004 -0.000212186 25 6 -0.000559963 0.000075341 0.000267197 26 8 0.000291110 -0.000066829 -0.000326276 27 7 -0.000362916 0.000141163 -0.000448337 28 1 0.000005116 -0.000019638 0.000067665 29 6 0.000019171 -0.000149744 0.000326524 30 1 -0.000011525 0.000028748 -0.000169369 31 6 -0.000194094 -0.000156266 -0.000115477 32 1 -0.000126329 -0.000018491 0.000046426 33 1 -0.000086241 0.000052720 0.000044673 34 16 0.000143350 -0.000059073 0.000005274 35 6 0.000101990 0.000074036 0.000625711 36 8 -0.000184204 -0.000205865 -0.000013067 37 7 -0.000041924 0.000079035 -0.000367633 38 1 -0.000003734 -0.000002970 0.000022958 39 6 -0.000044952 -0.000239200 0.000125257 40 1 -0.000128166 0.000148564 -0.000024933 41 6 0.000124742 -0.000018267 0.000059544 42 1 0.000089590 -0.000015177 -0.000010908 43 1 0.000015297 -0.000026862 0.000018722 44 6 -0.000085914 -0.000120643 0.000035584 45 7 0.000083267 0.000169808 -0.000308524 46 6 -0.000068682 -0.000369235 0.000268385 47 1 0.000030348 -0.000002424 -0.000019403 48 7 0.000227159 0.000291380 -0.000303962 49 6 -0.000169632 0.000087751 0.000155987 50 1 -0.000062410 -0.000008132 -0.000019359 51 6 0.000003068 0.000552418 0.000197557 52 8 0.000224580 -0.000312427 -0.000206029 53 26 0.000187325 -0.000334704 0.000480368 54 6 0.000148988 0.000043983 0.000298079 55 6 -0.000100081 0.000225058 0.000214571 56 6 0.000001232 0.000213078 -0.000232376 57 6 0.000063369 0.000023884 -0.000154496 58 7 -0.000060390 0.000097290 -0.000157213 59 6 -0.000018910 -0.000307529 -0.000150940 60 6 0.000112966 0.000198846 -0.000106744 61 6 0.000074635 -0.000268511 -0.000041239 62 6 -0.000013831 0.000029959 -0.000287318 63 6 -0.000008704 -0.000167572 -0.000081464 64 6 0.000008242 0.000251007 0.000113987 65 6 0.000167566 -0.000591100 -0.000428768 66 6 -0.001097320 0.000665650 0.000248682 67 8 0.000464419 -0.000222685 0.000015531 68 8 0.000257039 -0.000095278 -0.000114793 69 7 -0.000120912 0.000325488 -0.000236751 70 6 0.000105369 -0.000307558 0.000078332 71 6 0.000074502 0.000230845 0.000153931 72 6 -0.000183897 -0.000181696 -0.000022644 73 6 0.000429924 -0.000138698 0.000061184 74 6 0.000037433 0.000022734 0.000007900 75 6 0.000060558 -0.000030505 0.000035767 76 6 -0.000066332 -0.000012399 0.000035101 77 7 -0.000056557 0.000003999 0.000133215 78 6 -0.000156500 -0.000073844 0.000141454 79 6 0.000094003 0.000295380 -0.000223896 80 6 -0.000191537 0.000085262 0.000187667 81 6 0.000367846 0.000085581 0.000249308 82 6 -0.000040053 -0.000084361 0.000066832 83 6 -0.000232661 0.000123304 -0.000040299 84 6 0.000088010 -0.000098365 0.000012915 85 7 -0.000077516 -0.000291297 -0.000027305 86 6 0.000110321 -0.000027440 -0.000109597 87 6 -0.000028511 0.000048458 -0.000094960 88 6 0.000140550 -0.000069855 -0.000017775 89 6 -0.000316150 0.000072209 0.000182573 90 6 -0.000064464 -0.000028777 -0.000036300 91 6 0.000086356 -0.000079584 0.000057205 92 6 -0.000489852 0.000711791 -0.000109396 93 6 0.001232990 -0.002228287 0.000440239 94 8 -0.000623678 0.000723629 -0.000365229 95 8 -0.000381218 0.000899133 -0.000067391 96 1 0.000014214 0.000014329 0.000008747 97 1 0.000026565 -0.000029312 0.000011799 98 1 -0.000032947 0.000025676 0.000011698 99 1 0.000056100 -0.000037782 0.000006782 100 1 -0.000035880 0.000003498 0.000009138 101 1 0.000084847 0.000102343 -0.000050778 102 1 -0.000030247 -0.000015279 -0.000008201 103 1 -0.000008103 -0.000014710 -0.000036904 104 1 0.000014897 -0.000028447 -0.000011316 105 1 0.000120511 -0.000031678 -0.000087065 106 1 -0.000083312 0.000026114 0.000079110 107 1 -0.000054827 0.000178641 0.000074327 108 1 -0.000014181 0.000014201 0.000013146 109 1 0.000160752 -0.000015773 -0.000028729 110 1 0.000013494 -0.000028740 0.000016458 111 1 -0.000138616 0.000151803 0.000023881 112 1 0.000000207 -0.000001223 0.000018848 113 1 0.000011589 0.000035956 -0.000006039 114 1 0.000013134 -0.000002466 0.000013980 115 1 0.000001871 -0.000027987 -0.000035005 116 1 -0.000138972 0.000147063 -0.000080304 117 1 0.000059860 0.000088811 0.000280823 118 1 -0.000103974 -0.000060215 0.000022882 119 1 0.000052842 0.000113465 -0.000110329 120 1 0.000007951 -0.000003233 0.000111975 121 1 0.000075886 -0.000156826 0.000058049 122 1 -0.000032426 -0.000072308 0.000032271 123 1 -0.000028579 -0.000028069 0.000041658 124 1 0.000008991 0.000031723 0.000012822 125 1 0.000121236 0.000046624 0.000040072 126 1 -0.000011431 -0.000007504 0.000046290 127 1 -0.000040814 -0.000026111 -0.000105680 128 6 -0.000625423 -0.000475900 0.000392006 129 8 0.000185093 -0.000088681 -0.000181294 130 6 0.000627106 0.000493357 -0.000250962 131 1 -0.000130457 -0.000184612 0.000042467 132 1 -0.000322923 0.000114439 0.000073359 133 1 0.000007283 -0.000072860 -0.000186307 134 7 -0.001054341 0.000018768 -0.000407461 135 1 0.000259015 -0.000136155 0.000098196 136 1 0.000290553 -0.000161637 0.000240289 137 6 0.000103989 0.000480257 -0.000096134 138 8 -0.000029417 -0.000188716 0.000017279 139 6 -0.000055946 -0.000187414 0.000001361 140 1 -0.000025993 0.000059244 0.000013265 141 1 -0.000025776 -0.000010559 -0.000011031 142 1 0.000046912 0.000005320 -0.000004075 143 7 0.000209433 0.000243808 -0.000072144 144 1 -0.000097310 0.000181498 0.000010322 145 1 0.000123448 -0.000098868 0.000109378 146 6 0.000184373 -0.000599277 0.000300471 147 8 0.000170548 0.000329550 -0.000130217 148 6 -0.000012594 -0.000029780 0.000284400 149 1 -0.000056018 -0.000233277 0.000081748 150 1 -0.000020340 0.000231857 -0.000211629 151 1 -0.000006408 0.000107082 -0.000073463 152 7 0.000063770 0.000016597 -0.000469777 153 1 0.000026199 -0.000106263 -0.000002046 154 1 0.000063941 0.000045857 0.000018447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228287 RMS 0.000240700 Leave Link 716 at Tue Apr 1 04:04:42 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001225278 RMS 0.000196687 Search for a local minimum. Step number 27 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19669D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 DE= -1.68D-04 DEPred=-2.44D-04 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 4.0000D-01 7.2754D-01 Trust test= 6.86D-01 RLast= 2.43D-01 DXMaxT set to 4.00D-01 ITU= 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 ITU= 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00042 0.00175 0.00240 0.00251 0.00262 Eigenvalues --- 0.00266 0.00276 0.00288 0.00302 0.00339 Eigenvalues --- 0.00409 0.00444 0.00469 0.00502 0.00510 Eigenvalues --- 0.00532 0.00551 0.00639 0.00694 0.00719 Eigenvalues --- 0.00761 0.00777 0.00786 0.00802 0.00827 Eigenvalues --- 0.00933 0.00947 0.00956 0.01023 0.01068 Eigenvalues --- 0.01080 0.01098 0.01127 0.01180 0.01242 Eigenvalues --- 0.01289 0.01304 0.01342 0.01358 0.01371 Eigenvalues --- 0.01388 0.01408 0.01421 0.01446 0.01452 Eigenvalues --- 0.01488 0.01491 0.01558 0.01562 0.01579 Eigenvalues --- 0.01606 0.01614 0.01655 0.01686 0.01728 Eigenvalues --- 0.01804 0.01832 0.01843 0.01884 0.01893 Eigenvalues --- 0.01902 0.01930 0.01942 0.01960 0.01996 Eigenvalues --- 0.02003 0.02011 0.02028 0.02036 0.02046 Eigenvalues --- 0.02063 0.02071 0.02088 0.02117 0.02138 Eigenvalues --- 0.02170 0.02175 0.02191 0.02203 0.02212 Eigenvalues --- 0.02220 0.02236 0.02291 0.02332 0.02368 Eigenvalues --- 0.02385 0.02459 0.02571 0.02637 0.02734 Eigenvalues --- 0.02823 0.02934 0.03076 0.03112 0.03294 Eigenvalues --- 0.03579 0.03635 0.03796 0.03813 0.03861 Eigenvalues --- 0.04122 0.04202 0.04382 0.04430 0.04585 Eigenvalues --- 0.04646 0.04737 0.04759 0.04831 0.04966 Eigenvalues --- 0.05033 0.05057 0.05142 0.05308 0.05366 Eigenvalues --- 0.05373 0.05405 0.05418 0.05433 0.05465 Eigenvalues --- 0.05561 0.05580 0.05643 0.05656 0.05674 Eigenvalues --- 0.05735 0.05832 0.05913 0.05977 0.06052 Eigenvalues --- 0.06197 0.06289 0.06427 0.06477 0.06814 Eigenvalues --- 0.06848 0.06951 0.07057 0.07083 0.07096 Eigenvalues --- 0.07109 0.07128 0.07179 0.07191 0.07197 Eigenvalues --- 0.07200 0.07256 0.07332 0.07378 0.07393 Eigenvalues --- 0.07513 0.07540 0.07947 0.08582 0.09221 Eigenvalues --- 0.09322 0.09421 0.09496 0.09557 0.09594 Eigenvalues --- 0.09681 0.09777 0.09893 0.10770 0.11074 Eigenvalues --- 0.11298 0.11692 0.12065 0.12407 0.12835 Eigenvalues --- 0.12993 0.13014 0.13104 0.13223 0.13256 Eigenvalues --- 0.13466 0.13997 0.14202 0.14606 0.15097 Eigenvalues --- 0.15636 0.15660 0.15793 0.15893 0.15919 Eigenvalues --- 0.15960 0.15976 0.15979 0.15981 0.15990 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16009 Eigenvalues --- 0.16011 0.16020 0.16026 0.16036 0.16058 Eigenvalues --- 0.16090 0.16102 0.16135 0.16263 0.16476 Eigenvalues --- 0.16865 0.17182 0.17342 0.17717 0.17890 Eigenvalues --- 0.18023 0.18953 0.18955 0.19249 0.19388 Eigenvalues --- 0.19468 0.19760 0.19831 0.20202 0.20477 Eigenvalues --- 0.20844 0.21165 0.21272 0.21796 0.21847 Eigenvalues --- 0.21985 0.22089 0.22553 0.22685 0.22714 Eigenvalues --- 0.22820 0.22902 0.23152 0.23270 0.23313 Eigenvalues --- 0.23583 0.23695 0.23709 0.23775 0.23807 Eigenvalues --- 0.23827 0.23862 0.23971 0.24018 0.24277 Eigenvalues --- 0.24368 0.24410 0.24591 0.24714 0.24843 Eigenvalues --- 0.24873 0.24904 0.24929 0.24942 0.24947 Eigenvalues --- 0.24960 0.24981 0.24983 0.24991 0.24993 Eigenvalues --- 0.24996 0.24997 0.24998 0.24998 0.25000 Eigenvalues --- 0.25008 0.25023 0.25043 0.25053 0.25192 Eigenvalues --- 0.25252 0.25696 0.26028 0.26249 0.26450 Eigenvalues --- 0.26786 0.27117 0.27710 0.27859 0.28003 Eigenvalues --- 0.28209 0.28392 0.28486 0.28618 0.28719 Eigenvalues --- 0.28939 0.29139 0.29769 0.30311 0.30494 Eigenvalues --- 0.30584 0.30827 0.31369 0.31470 0.31800 Eigenvalues --- 0.32242 0.32394 0.32438 0.32534 0.32544 Eigenvalues --- 0.32656 0.32878 0.33061 0.33323 0.33856 Eigenvalues --- 0.33877 0.33892 0.33909 0.33932 0.33941 Eigenvalues --- 0.33959 0.33962 0.33981 0.33987 0.33994 Eigenvalues --- 0.34057 0.34067 0.34113 0.34132 0.34146 Eigenvalues --- 0.34177 0.34187 0.34194 0.34196 0.34208 Eigenvalues --- 0.34215 0.34230 0.34253 0.34268 0.34278 Eigenvalues --- 0.34281 0.34289 0.34322 0.34327 0.34374 Eigenvalues --- 0.34389 0.34409 0.34415 0.34424 0.34434 Eigenvalues --- 0.34440 0.34468 0.34484 0.34488 0.34498 Eigenvalues --- 0.34507 0.34517 0.34523 0.34529 0.34558 Eigenvalues --- 0.34593 0.34612 0.34625 0.34760 0.34837 Eigenvalues --- 0.34895 0.35386 0.35517 0.35639 0.35712 Eigenvalues --- 0.35756 0.36029 0.36078 0.36094 0.36129 Eigenvalues --- 0.36240 0.36361 0.36463 0.36575 0.37247 Eigenvalues --- 0.37610 0.38197 0.38711 0.38770 0.39135 Eigenvalues --- 0.39570 0.39767 0.40906 0.41814 0.42261 Eigenvalues --- 0.42426 0.42930 0.43177 0.44112 0.44628 Eigenvalues --- 0.44850 0.44877 0.45093 0.45261 0.45329 Eigenvalues --- 0.45454 0.45638 0.45733 0.45973 0.46016 Eigenvalues --- 0.46105 0.46185 0.46470 0.47017 0.47506 Eigenvalues --- 0.47898 0.48438 0.48630 0.48722 0.48912 Eigenvalues --- 0.48975 0.49109 0.50234 0.50592 0.50864 Eigenvalues --- 0.51291 0.51530 0.51689 0.52129 0.53076 Eigenvalues --- 0.53179 0.53295 0.54146 0.57451 0.58257 Eigenvalues --- 0.61130 0.62009 0.76645 0.79283 0.81048 Eigenvalues --- 0.83243 0.89275 0.91048 0.91408 0.92102 Eigenvalues --- 0.93056 0.93560 0.93633 0.97600 1.39056 Eigenvalues --- 3.98834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.55146652D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.68D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6858283982D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.71D-04 Info= 0 Equed=N FErr= 9.00D-13 BErr= 9.11D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.87954 -0.22223 1.14815 -0.25318 -0.34841 RFO-DIIS coefs: -0.06906 -0.21327 0.31052 -0.33033 0.09827 Iteration 1 RMS(Cart)= 0.02256466 RMS(Int)= 0.00010152 Iteration 2 RMS(Cart)= 0.00021526 RMS(Int)= 0.00003019 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003019 ITry= 1 IFail=0 DXMaxC= 2.36D-01 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94454 -0.00002 -0.00014 -0.00032 -0.00046 1.94408 R2 2.77056 -0.00000 0.00045 -0.00045 -0.00000 2.77056 R3 2.59315 0.00022 0.00041 0.00046 0.00087 2.59403 R4 2.06918 0.00001 0.00036 -0.00050 -0.00014 2.06904 R5 2.94561 0.00049 -0.00025 0.00017 -0.00008 2.94553 R6 2.89991 -0.00029 -0.00003 -0.00027 -0.00029 2.89961 R7 2.07599 -0.00009 -0.00027 0.00027 -0.00000 2.07598 R8 2.06732 -0.00004 -0.00005 -0.00002 -0.00006 2.06726 R9 2.82942 0.00009 -0.00003 -0.00063 -0.00066 2.82876 R10 2.62253 -0.00017 0.00036 -0.00061 -0.00025 2.62228 R11 2.60729 0.00024 0.00024 -0.00006 0.00018 2.60747 R12 2.50820 0.00010 -0.00003 -0.00001 -0.00004 2.50816 R13 2.03922 -0.00002 0.00002 -0.00003 -0.00001 2.03921 R14 2.58731 0.00015 0.00033 0.00003 0.00037 2.58767 R15 2.59454 0.00012 -0.00029 0.00031 0.00003 2.59457 R16 3.74832 0.00007 -0.00106 0.00051 -0.00056 3.74777 R17 2.03787 -0.00001 0.00003 -0.00011 -0.00008 2.03779 R18 2.31514 -0.00007 -0.00000 0.00005 0.00005 2.31519 R19 2.58745 -0.00036 0.00000 -0.00068 -0.00067 2.58678 R20 1.91489 0.00006 -0.00007 0.00028 0.00020 1.91509 R21 2.76242 -0.00010 0.00001 -0.00032 -0.00031 2.76211 R22 2.59793 0.00009 0.00026 -0.00024 0.00002 2.59795 R23 2.06845 -0.00001 -0.00007 0.00008 0.00001 2.06846 R24 2.91113 0.00024 0.00013 -0.00004 0.00009 2.91122 R25 2.91314 -0.00014 0.00015 -0.00004 0.00011 2.91325 R26 2.06954 0.00008 -0.00004 0.00015 0.00011 2.06965 R27 2.06587 -0.00007 0.00006 -0.00017 -0.00011 2.06576 R28 3.46727 -0.00009 0.00052 -0.00095 -0.00043 3.46684 R29 3.57034 -0.00011 -0.00017 0.00101 0.00084 3.57118 R30 2.33087 0.00037 -0.00009 0.00042 0.00032 2.33119 R31 2.54462 -0.00037 0.00051 -0.00088 -0.00037 2.54425 R32 1.90970 0.00001 0.00018 -0.00016 0.00002 1.90972 R33 2.74256 -0.00014 0.00024 -0.00056 -0.00032 2.74224 R34 2.58673 -0.00014 0.00024 -0.00069 -0.00045 2.58629 R35 2.06828 0.00011 -0.00001 0.00022 0.00022 2.06850 R36 2.91013 0.00008 -0.00163 0.00225 0.00063 2.91076 R37 2.91585 -0.00006 -0.00014 -0.00022 -0.00037 2.91548 R38 2.06799 -0.00007 -0.00012 0.00007 -0.00005 2.06794 R39 2.06541 -0.00007 0.00006 -0.00015 -0.00009 2.06533 R40 3.48202 0.00031 -0.00059 0.00122 0.00062 3.48264 R41 3.56379 0.00033 -0.00004 0.00052 0.00048 3.56427 R42 2.33777 0.00021 -0.00044 0.00046 0.00002 2.33780 R43 2.55552 -0.00050 0.00031 -0.00089 -0.00058 2.55494 R44 1.92978 0.00001 -0.00047 0.00080 0.00033 1.93012 R45 2.76587 -0.00017 -0.00116 0.00064 -0.00053 2.76533 R46 2.06631 -0.00007 0.00009 -0.00022 -0.00013 2.06618 R47 2.90882 0.00006 0.00003 -0.00002 0.00001 2.90883 R48 2.91590 -0.00056 -0.00058 -0.00082 -0.00141 2.91450 R49 2.06468 -0.00003 0.00029 -0.00022 0.00006 2.06475 R50 2.07491 0.00003 -0.00001 0.00001 -0.00000 2.07491 R51 2.83003 -0.00025 -0.00027 -0.00023 -0.00051 2.82953 R52 2.61319 -0.00003 -0.00007 0.00028 0.00020 2.61339 R53 2.61964 0.00018 0.00034 -0.00037 -0.00002 2.61962 R54 2.49591 -0.00037 0.00001 -0.00025 -0.00025 2.49567 R55 2.04039 0.00003 -0.00002 0.00014 0.00012 2.04051 R56 2.61659 0.00011 0.00028 -0.00024 0.00005 2.61664 R57 2.58087 0.00022 -0.00023 0.00040 0.00016 2.58104 R58 3.69860 -0.00017 0.00008 -0.00154 -0.00146 3.69714 R59 2.03686 -0.00001 0.00001 -0.00006 -0.00005 2.03681 R60 2.33556 -0.00025 -0.00017 0.00006 -0.00010 2.33546 R61 2.56900 0.00022 0.00013 0.00020 0.00033 2.56933 R62 3.67598 -0.00020 0.00106 -0.00163 -0.00059 3.67539 R63 3.84365 0.00000 -0.00058 0.00028 -0.00032 3.84333 R64 3.92115 0.00026 -0.00137 0.00209 0.00071 3.92186 R65 3.84886 -0.00001 0.00019 -0.00023 -0.00007 3.84880 R66 2.61692 -0.00010 0.00013 -0.00036 -0.00022 2.61670 R67 2.64535 0.00033 0.00055 -0.00031 0.00025 2.64560 R68 2.06320 0.00001 -0.00036 0.00032 -0.00004 2.06316 R69 2.61288 0.00033 0.00056 -0.00024 0.00033 2.61321 R70 2.63644 -0.00016 -0.00038 0.00008 -0.00028 2.63615 R71 2.04829 0.00000 -0.00002 0.00003 0.00001 2.04830 R72 2.63249 -0.00007 -0.00018 0.00046 0.00029 2.63277 R73 2.63390 -0.00040 -0.00057 0.00043 -0.00013 2.63377 R74 2.04888 0.00002 0.00004 -0.00011 -0.00008 2.04880 R75 2.65038 0.00024 0.00014 0.00016 0.00032 2.65069 R76 2.61237 0.00021 -0.00007 0.00025 0.00020 2.61257 R77 2.04921 -0.00004 -0.00001 -0.00009 -0.00011 2.04910 R78 2.62371 0.00006 -0.00036 0.00031 -0.00006 2.62365 R79 2.60896 0.00001 -0.00006 0.00026 0.00020 2.60916 R80 2.75382 -0.00003 0.00051 -0.00063 -0.00012 2.75371 R81 2.59104 -0.00013 -0.00012 0.00013 0.00002 2.59105 R82 2.83621 -0.00026 -0.00020 -0.00022 -0.00042 2.83579 R83 2.74558 0.00001 -0.00019 0.00001 -0.00018 2.74540 R84 2.83016 -0.00003 0.00007 -0.00011 -0.00003 2.83013 R85 2.07358 -0.00006 0.00006 -0.00015 -0.00010 2.07348 R86 2.07992 0.00007 -0.00021 0.00041 0.00020 2.08011 R87 2.07431 -0.00015 -0.00006 -0.00023 -0.00029 2.07402 R88 2.93722 -0.00025 -0.00014 0.00005 -0.00008 2.93713 R89 2.06712 0.00007 -0.00007 0.00026 0.00019 2.06731 R90 2.07184 -0.00003 -0.00004 -0.00006 -0.00010 2.07174 R91 2.92261 -0.00019 -0.00031 0.00056 0.00024 2.92285 R92 2.07451 -0.00006 0.00009 -0.00032 -0.00023 2.07428 R93 2.07033 0.00000 -0.00008 0.00027 0.00019 2.07052 R94 2.37894 0.00030 -0.00011 0.00017 0.00005 2.37899 R95 2.38502 -0.00009 -0.00033 0.00004 -0.00029 2.38473 R96 2.57725 0.00012 0.00020 -0.00010 0.00010 2.57735 R97 2.59666 -0.00022 -0.00048 0.00059 0.00011 2.59677 R98 2.73209 0.00027 0.00061 -0.00051 0.00011 2.73220 R99 2.60350 0.00005 -0.00015 -0.00013 -0.00027 2.60322 R100 2.83777 -0.00003 -0.00015 0.00000 -0.00014 2.83762 R101 2.75535 -0.00027 -0.00038 0.00078 0.00041 2.75575 R102 2.83625 0.00006 -0.00010 0.00010 0.00000 2.83625 R103 2.07069 0.00001 0.00003 0.00000 0.00003 2.07072 R104 2.07749 -0.00002 -0.00006 -0.00000 -0.00006 2.07744 R105 2.06582 -0.00003 -0.00006 0.00002 -0.00004 2.06578 R106 2.90238 -0.00002 0.00021 -0.00050 -0.00028 2.90210 R107 2.06437 0.00006 0.00004 -0.00002 0.00002 2.06440 R108 2.06666 -0.00002 -0.00003 0.00003 -0.00000 2.06666 R109 2.06979 -0.00000 -0.00005 0.00008 0.00004 2.06982 R110 2.07155 -0.00004 0.00003 -0.00021 -0.00017 2.07137 R111 2.58232 0.00004 0.00017 -0.00019 -0.00002 2.58230 R112 2.56874 -0.00005 0.00003 0.00005 0.00007 2.56881 R113 2.73647 -0.00008 -0.00009 0.00026 0.00017 2.73664 R114 2.60387 -0.00028 -0.00039 0.00012 -0.00026 2.60361 R115 2.83891 -0.00003 -0.00011 -0.00002 -0.00013 2.83879 R116 2.75613 0.00054 0.00060 0.00011 0.00072 2.75685 R117 2.83696 0.00007 -0.00016 0.00028 0.00013 2.83709 R118 2.07502 -0.00001 0.00000 -0.00012 -0.00011 2.07491 R119 2.07673 -0.00001 -0.00004 0.00001 -0.00003 2.07670 R120 2.06583 0.00001 -0.00011 0.00015 0.00004 2.06587 R121 2.90526 0.00001 0.00011 -0.00012 -0.00001 2.90525 R122 2.06315 -0.00004 0.00001 -0.00007 -0.00006 2.06309 R123 2.06660 -0.00001 -0.00007 0.00005 -0.00001 2.06659 R124 2.07037 -0.00012 0.00014 -0.00023 -0.00009 2.07027 R125 2.07242 -0.00002 -0.00000 -0.00008 -0.00008 2.07234 R126 2.60697 0.00013 0.00025 -0.00035 -0.00011 2.60686 R127 2.56092 -0.00006 0.00000 0.00002 0.00002 2.56094 R128 2.75218 -0.00009 0.00015 -0.00034 -0.00019 2.75199 R129 2.58472 0.00007 -0.00023 0.00032 0.00011 2.58483 R130 2.83394 0.00002 -0.00022 0.00029 0.00007 2.83400 R131 2.76470 0.00034 0.00030 0.00026 0.00056 2.76527 R132 2.83188 -0.00000 0.00020 -0.00032 -0.00012 2.83176 R133 2.07608 -0.00002 -0.00001 -0.00004 -0.00005 2.07603 R134 2.07640 -0.00003 -0.00002 -0.00003 -0.00005 2.07635 R135 2.06758 -0.00004 0.00004 -0.00016 -0.00012 2.06747 R136 2.94196 -0.00006 -0.00022 -0.00010 -0.00032 2.94164 R137 2.07277 -0.00004 -0.00001 -0.00011 -0.00012 2.07265 R138 2.07031 0.00001 0.00003 -0.00000 0.00003 2.07033 R139 2.96338 0.00058 -0.00102 0.00246 0.00144 2.96482 R140 2.07623 0.00002 -0.00012 0.00012 -0.00000 2.07623 R141 2.06896 -0.00005 -0.00001 -0.00005 -0.00006 2.06890 R142 2.38108 -0.00049 0.00007 -0.00057 -0.00050 2.38058 R143 2.36923 -0.00071 0.00020 -0.00081 -0.00061 2.36862 R144 2.32360 -0.00020 0.00010 -0.00042 -0.00032 2.32327 R145 2.87761 0.00002 -0.00014 0.00000 -0.00014 2.87747 R146 2.07129 -0.00012 0.00003 -0.00027 -0.00024 2.07105 R147 2.07282 0.00001 -0.00021 0.00024 0.00003 2.07285 R148 2.06250 0.00010 -0.00004 0.00027 0.00023 2.06272 R149 1.91023 -0.00002 0.00004 -0.00010 -0.00006 1.91017 R150 1.90932 -0.00008 0.00015 -0.00033 -0.00018 1.90914 R151 2.31170 -0.00008 0.00007 -0.00015 -0.00008 2.31161 R152 2.87911 0.00000 0.00001 -0.00006 -0.00005 2.87906 R153 2.06969 0.00000 -0.00002 0.00004 0.00002 2.06971 R154 2.06859 -0.00002 0.00004 -0.00009 -0.00005 2.06854 R155 2.06708 0.00000 -0.00001 -0.00001 -0.00002 2.06706 R156 1.93989 -0.00008 -0.00008 -0.00007 -0.00016 1.93974 R157 1.90684 0.00009 0.00007 0.00006 0.00013 1.90697 R158 2.32115 -0.00027 0.00003 -0.00014 -0.00012 2.32104 R159 2.87055 0.00011 -0.00035 0.00045 0.00010 2.87065 R160 2.06860 0.00017 -0.00013 0.00023 0.00010 2.06870 R161 2.06933 0.00017 -0.00017 0.00035 0.00018 2.06951 R162 2.06506 0.00005 -0.00000 0.00019 0.00019 2.06525 R163 1.92962 -0.00003 0.00007 -0.00014 -0.00007 1.92955 R164 1.91416 -0.00005 0.00006 -0.00011 -0.00004 1.91411 A1 1.97383 0.00004 -0.00054 0.00129 0.00069 1.97451 A2 2.02304 -0.00010 -0.00017 -0.00055 -0.00077 2.02228 A3 2.08527 0.00034 0.00045 0.00050 0.00090 2.08617 A4 1.90002 0.00025 -0.00060 0.00091 0.00029 1.90031 A5 1.91509 0.00023 -0.00011 -0.00095 -0.00106 1.91402 A6 1.98822 -0.00045 -0.00067 0.00079 0.00008 1.98830 A7 1.90267 -0.00005 0.00003 0.00120 0.00125 1.90392 A8 1.84185 0.00012 -0.00033 0.00172 0.00138 1.84323 A9 1.91327 -0.00010 0.00172 -0.00346 -0.00175 1.91153 A10 1.89270 -0.00036 0.00062 -0.00152 -0.00090 1.89180 A11 1.87059 0.00023 0.00070 0.00087 0.00157 1.87216 A12 1.95583 0.00031 -0.00169 0.00035 -0.00135 1.95449 A13 1.87529 0.00005 -0.00002 0.00022 0.00021 1.87550 A14 1.91644 0.00013 0.00041 -0.00132 -0.00091 1.91553 A15 1.95008 -0.00037 0.00008 0.00136 0.00143 1.95151 A16 2.09125 0.00029 0.00004 -0.00035 -0.00030 2.09095 A17 2.28329 -0.00019 -0.00003 -0.00024 -0.00027 2.28303 A18 1.90465 -0.00011 -0.00044 0.00082 0.00038 1.90503 A19 1.81758 0.00012 0.00036 -0.00046 -0.00010 1.81748 A20 2.15691 -0.00005 0.00034 -0.00052 -0.00019 2.15672 A21 1.99388 0.00003 -0.00027 0.00025 -0.00003 1.99385 A22 2.13192 0.00002 0.00008 0.00025 0.00031 2.13223 A23 1.81918 -0.00016 0.00012 -0.00001 0.00010 1.81929 A24 2.21670 0.00025 0.00024 0.00093 0.00116 2.21785 A25 2.22288 -0.00005 -0.00024 0.00036 0.00009 2.22297 A26 1.88943 0.00012 0.00028 -0.00061 -0.00033 1.88910 A27 2.26697 -0.00005 -0.00010 0.00029 0.00018 2.26715 A28 2.12678 -0.00007 -0.00017 0.00032 0.00015 2.12693 A29 2.12050 0.00001 -0.00002 -0.00053 -0.00057 2.11993 A30 2.01315 -0.00040 0.00030 -0.00064 -0.00035 2.01280 A31 2.14707 0.00039 -0.00002 0.00123 0.00120 2.14826 A32 2.01044 0.00015 0.00076 -0.00145 -0.00070 2.00974 A33 2.03715 0.00006 0.00031 -0.00075 -0.00044 2.03670 A34 2.10440 -0.00026 -0.00043 0.00033 -0.00011 2.10429 A35 1.92548 0.00006 0.00134 -0.00162 -0.00028 1.92520 A36 1.90960 0.00012 0.00138 -0.00179 -0.00042 1.90919 A37 1.98212 -0.00027 -0.00050 0.00103 0.00054 1.98267 A38 1.92509 -0.00024 -0.00034 -0.00015 -0.00050 1.92459 A39 1.84126 -0.00006 -0.00100 0.00098 -0.00002 1.84124 A40 1.87882 0.00039 -0.00102 0.00171 0.00069 1.87950 A41 1.91210 0.00053 0.00128 -0.00027 0.00100 1.91310 A42 1.91590 -0.00016 -0.00232 0.00176 -0.00056 1.91535 A43 2.00422 -0.00083 0.00314 -0.00479 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Maximum Force 0.001225 0.002500 YES RMS Force 0.000197 0.001667 YES Maximum Displacement 0.236322 0.010000 NO RMS Displacement 0.022573 0.006667 NO Predicted change in Energy=-1.538234D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 04:04:43 2025, MaxMem= 4026531840 cpu: 11.1 elap: 0.7 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.471878 6.382697 18.166459 2 1 0 21.897468 5.446105 18.171079 3 6 0 21.304486 6.945887 19.509702 4 1 0 20.234965 7.051947 19.718646 5 6 0 21.936969 5.986844 20.563156 6 1 0 23.030354 6.051985 20.478859 7 1 0 21.661030 6.363716 21.552369 8 6 0 21.497905 4.569477 20.365547 9 7 0 21.984190 3.840452 19.289614 10 6 0 21.313693 2.696286 19.343833 11 1 0 21.465364 1.882403 18.651694 12 7 0 20.426109 2.613537 20.383272 13 6 0 20.552221 3.817210 21.031628 14 1 0 19.969115 4.056320 21.906643 15 6 0 21.898528 8.351110 19.673641 16 8 0 21.612310 9.058538 20.632079 17 7 0 13.067847 2.969829 26.375103 18 1 0 13.556655 2.846417 27.254230 19 6 0 13.892415 2.812772 25.178515 20 1 0 14.164454 3.792552 24.773377 21 6 0 15.159422 2.010942 25.532155 22 1 0 14.874931 1.048297 25.970179 23 1 0 15.727673 1.798389 24.622817 24 16 0 16.285655 2.839401 26.719971 25 6 0 13.177393 2.075722 24.028682 26 8 0 13.497509 2.344572 22.868059 27 7 0 12.263579 3.599432 20.113136 28 1 0 13.047765 4.198479 20.331000 29 6 0 12.345775 2.785063 18.914878 30 1 0 11.486659 3.002427 18.272362 31 6 0 13.664996 3.037140 18.160784 32 1 0 14.509565 2.724325 18.782358 33 1 0 13.662593 2.426951 17.254061 34 16 0 13.905474 4.815571 17.741557 35 6 0 12.255711 1.272746 19.206472 36 8 0 11.742258 0.511895 18.377067 37 7 0 12.820642 0.856757 20.362220 38 1 0 13.084813 1.530994 21.082513 39 6 0 12.841267 -0.560471 20.726143 40 1 0 12.971797 -1.124759 19.798773 41 6 0 13.994781 -0.902298 21.686330 42 1 0 13.872045 -0.342869 22.616806 43 1 0 13.889739 -1.965791 21.938409 44 6 0 15.354417 -0.652623 21.110984 45 7 0 15.892544 -1.467175 20.131460 46 6 0 17.085835 -0.947904 19.906671 47 1 0 17.798787 -1.358320 19.207237 48 7 0 17.389130 0.152629 20.690337 49 6 0 16.266199 0.336424 21.445802 50 1 0 16.172535 1.145532 22.151700 51 6 0 11.457549 -0.884834 21.325107 52 8 0 11.211832 -0.861753 22.536086 53 26 0 19.006423 1.252292 20.637655 54 6 0 20.744639 -1.054023 18.818362 55 6 0 20.279288 0.035474 23.509136 56 6 0 17.254345 3.640145 22.419009 57 6 0 17.685936 2.519782 17.732902 58 7 0 20.249895 -0.180278 21.066934 59 6 0 20.898755 -1.043576 20.194419 60 6 0 21.746642 -1.980898 20.919637 61 6 0 21.599657 -1.676751 22.248501 62 6 0 20.674570 -0.559157 22.324890 63 6 0 22.237083 -2.355767 23.421338 64 6 0 22.607487 -3.032799 20.283753 65 6 0 24.039031 -2.552925 19.914783 66 6 0 25.106321 -2.751257 21.016537 67 8 0 26.216624 -2.196286 20.806584 68 8 0 24.846830 -3.465728 22.023860 69 7 0 18.797864 1.749287 22.598740 70 6 0 19.405937 1.115116 23.641923 71 6 0 19.031295 1.708785 24.905878 72 6 0 18.168249 2.739325 24.604499 73 6 0 18.033065 2.747634 23.152520 74 6 0 19.525543 1.245203 26.245889 75 6 0 17.484888 3.696251 25.537206 76 6 0 18.441839 4.525287 26.406344 77 7 0 17.719492 2.809327 20.161667 78 6 0 17.112004 3.669137 21.032869 79 6 0 16.283616 4.621500 20.322961 80 6 0 16.413321 4.319849 18.984891 81 6 0 17.309823 3.170955 18.916981 82 6 0 15.457298 5.687381 20.984601 83 6 0 15.783870 4.978671 17.791697 84 6 0 16.095921 6.477155 17.647681 85 7 0 19.166273 0.796700 18.659016 86 6 0 18.528392 1.430215 17.612707 87 6 0 18.895982 0.810290 16.347259 88 6 0 19.770740 -0.198612 16.643709 89 6 0 19.919776 -0.180794 18.099307 90 6 0 18.381153 1.233641 15.003833 91 6 0 20.463508 -1.179382 15.747229 92 6 0 19.884676 -2.622750 15.816492 93 6 0 20.976976 -3.704822 16.128747 94 8 0 21.889988 -3.358938 16.924828 95 8 0 20.791696 -4.811601 15.570377 96 1 0 17.293799 1.099350 14.923092 97 1 0 18.590578 2.292305 14.797344 98 1 0 18.843316 0.644087 14.206469 99 1 0 14.917195 5.284749 21.851645 100 1 0 16.075269 6.520865 21.346670 101 1 0 14.717141 6.101102 20.294592 102 1 0 19.618937 0.153922 26.279171 103 1 0 20.517134 1.657794 26.480512 104 1 0 18.839461 1.537965 27.045003 105 1 0 22.497862 -1.638794 24.209931 106 1 0 21.557606 -3.096801 23.869474 107 1 0 23.154318 -2.870465 23.107764 108 1 0 19.150473 -2.695861 16.630570 109 1 0 19.354163 -2.884689 14.895318 110 1 0 15.735955 7.050894 18.506279 111 1 0 17.177429 6.631988 17.566568 112 1 0 15.623282 6.882658 16.745028 113 1 0 19.049334 3.891771 27.058748 114 1 0 19.121675 5.085892 25.755777 115 1 0 17.889844 5.237991 27.029914 116 1 0 24.372206 -3.120262 19.036155 117 1 0 24.040618 -1.501253 19.607412 118 1 0 20.431573 -0.814837 14.713278 119 1 0 21.518414 -1.250684 16.034234 120 1 0 22.716712 -3.878389 20.969193 121 1 0 22.132471 -3.399182 19.366127 122 1 0 17.271925 2.899720 16.805524 123 1 0 16.700669 4.391932 22.970102 124 1 0 20.699021 -0.377072 24.419355 125 1 0 21.286962 -1.808619 18.245257 126 1 0 16.136083 4.484918 16.883926 127 1 0 16.868966 4.393432 24.964506 128 6 0 20.502560 6.595405 17.218047 129 8 0 19.682388 7.508145 17.293556 130 6 0 20.531499 5.608628 16.058728 131 1 0 21.543721 5.492911 15.654840 132 1 0 20.204675 4.620813 16.406021 133 1 0 19.859224 5.958581 15.273202 134 7 0 22.821207 8.710680 18.728569 135 1 0 22.842171 8.184849 17.865545 136 1 0 23.108157 9.679253 18.715194 137 6 0 11.998734 3.834115 26.378938 138 8 0 11.545569 4.327468 25.355419 139 6 0 11.373961 4.096985 27.743385 140 1 0 10.362330 3.677454 27.755705 141 1 0 11.940690 3.671965 28.577875 142 1 0 11.281416 5.177809 27.883887 143 7 0 12.322042 1.099167 24.385610 144 1 0 11.907799 0.467744 23.690386 145 1 0 12.089706 0.976594 25.359944 146 6 0 11.072079 3.787297 20.759749 147 8 0 10.058521 3.172060 20.439192 148 6 0 11.100017 4.789457 21.901022 149 1 0 11.268908 4.277129 22.853592 150 1 0 11.886398 5.542445 21.782969 151 1 0 10.127202 5.284982 21.950840 152 7 0 10.515234 -1.174653 20.388815 153 1 0 10.711506 -0.858092 19.438103 154 1 0 9.552917 -1.141582 20.703186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0242927 0.0160485 0.0153003 Leave Link 202 at Tue Apr 1 04:04:43 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18649.8662222872 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 04:04:43 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74584 LenP2D= 215148. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1288 1294 1303 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 04:04:47 2025, MaxMem= 4026531840 cpu: 62.1 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 04:04:47 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.016587 -0.009839 0.013715 Rot= 1.000000 0.000093 -0.000195 -0.000022 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92676999055 Leave Link 401 at Tue Apr 1 04:04:57 2025, MaxMem= 4026531840 cpu: 186.1 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.79786100690 DIIS: error= 8.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.79786100690 IErMin= 1 ErrMin= 8.01D-04 ErrMax= 8.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 1.67D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.934 Goal= None Shift= 0.000 RMSDP=5.06D-05 MaxDP=4.81D-03 OVMax= 1.36D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.06D-05 CP: 1.00D+00 E= -4819.80056256107 Delta-E= -0.002701554167 Rises=F Damp=F DIIS: error= 3.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80056256107 IErMin= 2 ErrMin= 3.66D-04 ErrMax= 3.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 1.67D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: 0.128D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.127D-01 0.987D+00 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=7.06D-02 DE=-2.70D-03 OVMax= 2.42D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.54D-04 CP: 1.00D+00 -1.11D-03 E= -4819.70356491857 Delta-E= 0.096997642500 Rises=F Damp=F DIIS: error= 1.40D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80056256107 IErMin= 2 ErrMin= 3.66D-04 ErrMax= 1.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-02 BMatP= 1.28D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.984D+00 0.157D-01 Coeff: 0.000D+00 0.984D+00 0.157D-01 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=3.52D-02 DE= 9.70D-02 OVMax= 1.45D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 3.13D-05 CP: 1.00D+00 5.01D-01 4.85D-01 E= -4819.78095007726 Delta-E= -0.077385158696 Rises=F Damp=F DIIS: error= 5.86D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80056256107 IErMin= 2 ErrMin= 3.66D-04 ErrMax= 5.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 1.28D-04 IDIUse=3 WtCom= 1.16D-01 WtEn= 8.84D-01 Coeff-Com: -0.542D-01 0.960D+00-0.218D-01 0.116D+00 Coeff-En: 0.000D+00 0.947D+00 0.000D+00 0.532D-01 Coeff: -0.626D-02 0.948D+00-0.252D-02 0.604D-01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=7.26D-05 MaxDP=2.16D-02 DE=-7.74D-02 OVMax= 7.00D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 8.10D-01 2.17D-01 4.44D-01 E= -4819.79789303064 Delta-E= -0.016942953378 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80056256107 IErMin= 2 ErrMin= 3.66D-04 ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-03 BMatP= 1.28D-04 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 Coeff-Com: -0.466D-01 0.698D+00-0.296D-01-0.341D-01 0.412D+00 Coeff-En: 0.000D+00 0.843D+00 0.000D+00 0.000D+00 0.157D+00 Coeff: -0.842D-02 0.817D+00-0.535D-02-0.617D-02 0.203D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.13D-05 MaxDP=8.66D-03 DE=-1.69D-02 OVMax= 5.05D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 6.94D-06 CP: 1.00D+00 9.82D-01 6.59D-02 4.30D-01 -5.78D-02 E= -4819.80055586080 Delta-E= -0.002662830157 Rises=F Damp=F DIIS: error= 3.81D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80056256107 IErMin= 2 ErrMin= 3.66D-04 ErrMax= 3.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.28D-04 IDIUse=3 WtCom= 3.39D-01 WtEn= 6.61D-01 EnCoef did 8 forward-backward iterations Coeff-Com: -0.360D-01 0.492D+00 0.264D-01-0.148D+00 0.274D+00 0.392D+00 Coeff-En: 0.000D+00 0.537D+00 0.000D+00 0.000D+00 0.187D-01 0.444D+00 Coeff: -0.122D-01 0.522D+00 0.894D-02-0.500D-01 0.105D+00 0.426D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=6.92D-03 DE=-2.66D-03 OVMax= 4.29D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.09D-06 CP: 1.00D+00 1.00D+00 8.38D-02 -4.27D-01 2.15D+00 CP: -1.01D+00 E= -4819.80008890192 Delta-E= 0.000466958882 Rises=F Damp=F DIIS: error= 8.96D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -4819.80056256107 IErMin= 2 ErrMin= 3.66D-04 ErrMax= 8.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-04 BMatP= 1.28D-04 IDIUse=3 WtCom= 3.39D-01 WtEn= 6.61D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.198D-01 0.238D+00 0.816D-04 0.357D-01-0.211D+00 0.687D+00 Coeff-Com: 0.269D+00 Coeff-En: 0.000D+00 0.435D+00 0.000D+00 0.000D+00 0.000D+00 0.445D+00 Coeff-En: 0.120D+00 Coeff: -0.670D-02 0.369D+00 0.277D-04 0.121D-01-0.713D-01 0.527D+00 Coeff: 0.171D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=5.09D-03 DE= 4.67D-04 OVMax= 2.47D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 1.06D+00 2.14D-02 -3.72D-02 6.92D-01 CP: 3.36D-01 4.57D-01 E= -4819.80064442703 Delta-E= -0.000555525115 Rises=F Damp=F DIIS: error= 2.92D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80064442703 IErMin= 8 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-05 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: -0.118D-01 0.131D+00-0.160D-01 0.117D+00-0.215D+00 0.393D+00 Coeff-Com: 0.116D+00 0.485D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.393D+00 Coeff-En: 0.000D+00 0.607D+00 Coeff: -0.118D-01 0.131D+00-0.159D-01 0.117D+00-0.214D+00 0.393D+00 Coeff: 0.116D+00 0.486D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.98D-06 MaxDP=2.56D-03 DE=-5.56D-04 OVMax= 7.32D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 1.04D+00 4.16D-02 1.22D-01 3.99D-01 CP: 4.39D-01 5.07D-01 9.65D-01 E= -4819.80071735524 Delta-E= -0.000072928207 Rises=F Damp=F DIIS: error= 4.67D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80071735524 IErMin= 9 ErrMin= 4.67D-05 ErrMax= 4.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 8.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.272D-01-0.395D-02 0.207D-01 0.701D-02 0.659D-01 Coeff-Com: -0.480D-01 0.355D+00 0.579D+00 Coeff: -0.317D-02 0.272D-01-0.395D-02 0.207D-01 0.701D-02 0.659D-01 Coeff: -0.480D-01 0.355D+00 0.579D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=3.65D-04 DE=-7.29D-05 OVMax= 2.37D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.03D+00 4.53D-02 1.73D-01 3.43D-01 CP: 5.55D-01 4.69D-01 1.33D+00 1.06D+00 E= -4819.80071577102 Delta-E= 0.000001584223 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4819.80071735524 IErMin=10 ErrMin= 4.61D-05 ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.937D-03 0.254D-02-0.741D-03-0.205D-02 0.324D-01 0.145D-01 Coeff-Com: -0.498D-01 0.235D+00 0.529D+00 0.240D+00 Coeff: -0.937D-03 0.254D-02-0.741D-03-0.205D-02 0.324D-01 0.145D-01 Coeff: -0.498D-01 0.235D+00 0.529D+00 0.240D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.68D-04 DE= 1.58D-06 OVMax= 1.52D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 5.28D-07 CP: 1.00D+00 1.04D+00 4.02D-02 1.45D-01 3.84D-01 CP: 5.68D-01 4.98D-01 1.50D+00 1.18D+00 5.67D-01 E= -4819.80071899271 Delta-E= -0.000003221692 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80071899271 IErMin=11 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-08 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03-0.268D-02 0.454D-03-0.674D-02 0.264D-01 0.452D-03 Coeff-Com: -0.316D-01 0.129D+00 0.339D+00 0.177D+00 0.369D+00 Coeff: -0.251D-03-0.268D-02 0.454D-03-0.674D-02 0.264D-01 0.452D-03 Coeff: -0.316D-01 0.129D+00 0.339D+00 0.177D+00 0.369D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.13D-07 MaxDP=9.51D-05 DE=-3.22D-06 OVMax= 3.95D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.28D-07 CP: 1.00D+00 1.04D+00 3.95D-02 1.38D-01 3.99D-01 CP: 5.71D-01 5.29D-01 1.59D+00 1.32D+00 6.36D-01 CP: 1.13D+00 E= -4819.80071908856 Delta-E= -0.000000095850 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80071908856 IErMin=12 ErrMin= 5.02D-06 ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 6.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-03-0.682D-02 0.261D-03-0.151D-02 0.521D-02-0.146D-01 Coeff-Com: -0.654D-02 0.438D-02 0.265D-01 0.414D-01 0.232D+00 0.719D+00 Coeff: 0.484D-03-0.682D-02 0.261D-03-0.151D-02 0.521D-02-0.146D-01 Coeff: -0.654D-02 0.438D-02 0.265D-01 0.414D-01 0.232D+00 0.719D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.72D-07 MaxDP=1.85D-04 DE=-9.58D-08 OVMax= 8.10D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.04D+00 3.97D-02 1.34D-01 4.22D-01 CP: 5.80D-01 5.78D-01 1.84D+00 1.57D+00 8.10D-01 CP: 1.72D+00 1.21D+00 E= -4819.80071913622 Delta-E= -0.000000047658 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80071913622 IErMin=12 ErrMin= 5.02D-06 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-08 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-03-0.486D-02-0.292D-03 0.176D-02-0.135D-02-0.156D-01 Coeff-Com: -0.134D-02-0.313D-01-0.836D-01-0.935D-03 0.883D-02 0.646D+00 Coeff-Com: 0.483D+00 Coeff: 0.486D-03-0.486D-02-0.292D-03 0.176D-02-0.135D-02-0.156D-01 Coeff: -0.134D-02-0.313D-01-0.836D-01-0.935D-03 0.883D-02 0.646D+00 Coeff: 0.483D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.54D-07 MaxDP=1.25D-04 DE=-4.77D-08 OVMax= 6.28D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 8.73D-08 CP: 1.00D+00 1.04D+00 3.99D-02 1.37D-01 4.23D-01 CP: 6.01D-01 6.05D-01 2.02D+00 1.76D+00 9.63D-01 CP: 2.11D+00 1.79D+00 8.16D-01 E= -4819.80071922463 Delta-E= -0.000000088414 Rises=F Damp=F DIIS: error= 8.15D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80071922463 IErMin=12 ErrMin= 5.02D-06 ErrMax= 8.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-04 0.186D-02-0.241D-03 0.180D-02-0.290D-02-0.168D-02 Coeff-Com: -0.139D-02-0.333D-01-0.110D+00-0.124D-01-0.258D+00 0.995D-01 Coeff-Com: 0.474D+00 0.843D+00 Coeff: 0.155D-04 0.186D-02-0.241D-03 0.180D-02-0.290D-02-0.168D-02 Coeff: -0.139D-02-0.333D-01-0.110D+00-0.124D-01-0.258D+00 0.995D-01 Coeff: 0.474D+00 0.843D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.60D-07 MaxDP=2.03D-04 DE=-8.84D-08 OVMax= 9.98D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 6.31D-08 CP: 1.00D+00 1.04D+00 4.00D-02 1.41D-01 4.25D-01 CP: 6.33D-01 6.49D-01 2.30D+00 2.07D+00 1.20D+00 CP: 2.77D+00 2.51D+00 1.50D+00 1.34D+00 E= -4819.80071929324 Delta-E= -0.000000068605 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80071929324 IErMin=15 ErrMin= 1.85D-06 ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03 0.395D-02-0.899D-04 0.736D-03-0.168D-02 0.496D-02 Coeff-Com: -0.146D-02-0.185D-01-0.741D-01-0.102D-01-0.271D+00-0.140D+00 Coeff-Com: 0.280D+00 0.738D+00 0.490D+00 Coeff: -0.195D-03 0.395D-02-0.899D-04 0.736D-03-0.168D-02 0.496D-02 Coeff: -0.146D-02-0.185D-01-0.741D-01-0.102D-01-0.271D+00-0.140D+00 Coeff: 0.280D+00 0.738D+00 0.490D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=1.20D-04 DE=-6.86D-08 OVMax= 5.65D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 8.81D-08 CP: 1.00D+00 1.04D+00 3.99D-02 1.42D-01 4.30D-01 CP: 6.49D-01 6.75D-01 2.47D+00 2.23D+00 1.34D+00 CP: 3.00D+00 2.95D+00 1.80D+00 1.90D+00 9.61D-01 E= -4819.80071931074 Delta-E= -0.000000017510 Rises=F Damp=F DIIS: error= 7.78D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80071931074 IErMin=16 ErrMin= 7.78D-07 ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-10 BMatP= 3.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.241D-02 0.392D-04-0.141D-03-0.781D-04 0.392D-02 Coeff-Com: -0.128D-02-0.463D-02-0.257D-01-0.501D-02-0.145D+00-0.107D+00 Coeff-Com: 0.113D+00 0.283D+00 0.331D+00 0.555D+00 Coeff: -0.146D-03 0.241D-02 0.392D-04-0.141D-03-0.781D-04 0.392D-02 Coeff: -0.128D-02-0.463D-02-0.257D-01-0.501D-02-0.145D+00-0.107D+00 Coeff: 0.113D+00 0.283D+00 0.331D+00 0.555D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=5.30D-05 DE=-1.75D-08 OVMax= 2.42D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 1.00D+00 1.04D+00 3.99D-02 1.42D-01 4.33D-01 CP: 6.55D-01 6.87D-01 2.54D+00 2.31D+00 1.39D+00 CP: 3.00D+00 3.00D+00 1.98D+00 2.13D+00 1.42D+00 CP: 1.88D+00 E= -4819.80071931641 Delta-E= -0.000000005664 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80071931641 IErMin=16 ErrMin= 7.78D-07 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 8.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-05-0.349D-03-0.958D-05-0.974D-04 0.964D-03-0.646D-03 Coeff-Com: -0.141D-02 0.692D-02 0.147D-01 0.279D-02 0.591D-02 0.191D-01 Coeff-Com: -0.128D-01-0.164D+00-0.481D-01 0.478D+00 0.700D+00 Coeff: 0.457D-05-0.349D-03-0.958D-05-0.974D-04 0.964D-03-0.646D-03 Coeff: -0.141D-02 0.692D-02 0.147D-01 0.279D-02 0.591D-02 0.191D-01 Coeff: -0.128D-01-0.164D+00-0.481D-01 0.478D+00 0.700D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=3.87D-05 DE=-5.66D-09 OVMax= 1.80D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 1.04D+00 3.99D-02 1.42D-01 4.35D-01 CP: 6.59D-01 6.95D-01 2.59D+00 2.36D+00 1.43D+00 CP: 3.00D+00 3.00D+00 2.14D+00 2.41D+00 1.73D+00 CP: 2.64D+00 1.44D+00 E= -4819.80071931949 Delta-E= -0.000000003078 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.80071931949 IErMin=16 ErrMin= 7.78D-07 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 3.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-04-0.105D-02-0.144D-04-0.961D-04 0.114D-02-0.200D-02 Coeff-Com: -0.124D-02 0.779D-02 0.202D-01 0.524D-02 0.446D-01 0.544D-01 Coeff-Com: -0.445D-01-0.246D+00-0.170D+00 0.270D+00 0.628D+00 0.433D+00 Coeff: 0.481D-04-0.105D-02-0.144D-04-0.961D-04 0.114D-02-0.200D-02 Coeff: -0.124D-02 0.779D-02 0.202D-01 0.524D-02 0.446D-01 0.544D-01 Coeff: -0.445D-01-0.246D+00-0.170D+00 0.270D+00 0.628D+00 0.433D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.67D-05 DE=-3.08D-09 OVMax= 1.25D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.04D+00 3.99D-02 1.42D-01 4.36D-01 CP: 6.62D-01 7.00D-01 2.62D+00 2.39D+00 1.46D+00 CP: 3.00D+00 3.00D+00 2.24D+00 2.58D+00 1.96D+00 CP: 3.00D+00 1.84D+00 1.31D+00 E= -4819.80071931989 Delta-E= -0.000000000400 Rises=F Damp=F DIIS: error= 7.66D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80071931989 IErMin=19 ErrMin= 7.66D-07 ErrMax= 7.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 3.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-04-0.905D-03-0.284D-04 0.505D-04 0.563D-03-0.190D-02 Coeff-Com: -0.722D-03 0.299D-02 0.830D-02 0.561D-02 0.367D-01 0.574D-01 Coeff-Com: -0.295D-01-0.136D+00-0.170D+00-0.844D-01 0.154D+00 0.233D+00 Coeff-Com: 0.925D+00 Coeff: 0.533D-04-0.905D-03-0.284D-04 0.505D-04 0.563D-03-0.190D-02 Coeff: -0.722D-03 0.299D-02 0.830D-02 0.561D-02 0.367D-01 0.574D-01 Coeff: -0.295D-01-0.136D+00-0.170D+00-0.844D-01 0.154D+00 0.233D+00 Coeff: 0.925D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=3.24D-05 DE=-4.00D-10 OVMax= 1.56D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 3.48D-08 CP: 1.00D+00 1.04D+00 3.99D-02 1.42D-01 4.37D-01 CP: 6.66D-01 7.07D-01 2.66D+00 2.44D+00 1.49D+00 CP: 3.00D+00 3.00D+00 2.35D+00 2.83D+00 2.28D+00 CP: 3.00D+00 2.28D+00 1.96D+00 3.00D+00 E= -4819.80071932060 Delta-E= -0.000000000709 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80071932060 IErMin=20 ErrMin= 3.39D-07 ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-04-0.233D-03-0.145D-04 0.736D-04-0.435D-04-0.557D-03 Coeff-Com: -0.172D-03-0.933D-03-0.338D-02 0.284D-02 0.453D-02 0.297D-01 Coeff-Com: 0.313D-02-0.764D-03-0.573D-01-0.170D+00-0.115D+00-0.153D+00 Coeff-Com: 0.761D+00 0.700D+00 Coeff: 0.203D-04-0.233D-03-0.145D-04 0.736D-04-0.435D-04-0.557D-03 Coeff: -0.172D-03-0.933D-03-0.338D-02 0.284D-02 0.453D-02 0.297D-01 Coeff: 0.313D-02-0.764D-03-0.573D-01-0.170D+00-0.115D+00-0.153D+00 Coeff: 0.761D+00 0.700D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=1.52D-05 DE=-7.09D-10 OVMax= 7.32D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.80071932029 Delta-E= 0.000000000306 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80071932060 IErMin=20 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 6.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-06 0.857D-04 0.354D-04-0.208D-03 0.135D-03 0.998D-04 Coeff-Com: -0.160D-02-0.542D-02 0.421D-03-0.915D-02 0.841D-02 0.126D-01 Coeff-Com: 0.376D-01 0.573D-02-0.110D+00-0.122D+00-0.236D+00 0.326D+00 Coeff-Com: 0.580D+00 0.514D+00 Coeff: 0.551D-06 0.857D-04 0.354D-04-0.208D-03 0.135D-03 0.998D-04 Coeff: -0.160D-02-0.542D-02 0.421D-03-0.915D-02 0.841D-02 0.126D-01 Coeff: 0.376D-01 0.573D-02-0.110D+00-0.122D+00-0.236D+00 0.326D+00 Coeff: 0.580D+00 0.514D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=7.63D-06 DE= 3.06D-10 OVMax= 3.61D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 3.13D-08 CP: 1.00D+00 E= -4819.80071932061 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 6.88D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80071932061 IErMin=20 ErrMin= 6.88D-08 ErrMax= 6.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-05 0.110D-03-0.799D-04 0.174D-03 0.121D-03-0.683D-03 Coeff-Com: -0.253D-02-0.503D-03-0.777D-02-0.664D-03 0.788D-02 0.213D-01 Coeff-Com: 0.183D-01-0.292D-01-0.402D-01-0.141D+00 0.103D-01 0.223D+00 Coeff-Com: 0.343D+00 0.599D+00 Coeff: -0.458D-05 0.110D-03-0.799D-04 0.174D-03 0.121D-03-0.683D-03 Coeff: -0.253D-02-0.503D-03-0.777D-02-0.664D-03 0.788D-02 0.213D-01 Coeff: 0.183D-01-0.292D-01-0.402D-01-0.141D+00 0.103D-01 0.223D+00 Coeff: 0.343D+00 0.599D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=4.02D-06 DE=-3.17D-10 OVMax= 1.86D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 3.76D-09 CP: 1.00D+00 1.51D+00 E= -4819.80071932129 Delta-E= -0.000000000684 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80071932129 IErMin=20 ErrMin= 3.37D-08 ErrMax= 3.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 5.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.910D-05 0.395D-04-0.585D-04 0.131D-04 0.182D-03-0.963D-04 Coeff-Com: -0.402D-03-0.183D-02-0.678D-03 0.575D-03-0.256D-02 0.761D-02 Coeff-Com: 0.195D-01 0.264D-01 0.409D-02-0.106D+00-0.782D-01-0.416D-01 Coeff-Com: 0.299D+00 0.874D+00 Coeff: 0.910D-05 0.395D-04-0.585D-04 0.131D-04 0.182D-03-0.963D-04 Coeff: -0.402D-03-0.183D-02-0.678D-03 0.575D-03-0.256D-02 0.761D-02 Coeff: 0.195D-01 0.264D-01 0.409D-02-0.106D+00-0.782D-01-0.416D-01 Coeff: 0.299D+00 0.874D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=1.76D-06 DE=-6.84D-10 OVMax= 8.44D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 3.44D-09 CP: 1.00D+00 1.75D+00 1.40D+00 E= -4819.80071932089 Delta-E= 0.000000000397 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80071932129 IErMin=19 ErrMin= 3.37D-08 ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-06 0.706D-05 0.146D-04 0.101D-03-0.428D-04-0.769D-04 Coeff-Com: -0.301D-03-0.514D-03-0.641D-03-0.422D-02 0.405D-02 0.204D-01 Coeff-Com: 0.263D-01 0.350D-01-0.693D-01-0.103D+00-0.133D+00-0.736D-02 Coeff-Com: 0.508D+00 0.725D+00 Coeff: -0.194D-06 0.706D-05 0.146D-04 0.101D-03-0.428D-04-0.769D-04 Coeff: -0.301D-03-0.514D-03-0.641D-03-0.422D-02 0.405D-02 0.204D-01 Coeff: 0.263D-01 0.350D-01-0.693D-01-0.103D+00-0.133D+00-0.736D-02 Coeff: 0.508D+00 0.725D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.98D-09 MaxDP=7.61D-07 DE= 3.97D-10 OVMax= 2.30D-06 SCF Done: E(RB3LYP) = -4819.80071932 A.U. after 24 cycles NFock= 24 Conv=0.30D-08 -V/T= 2.0168 KE= 4.740371943950D+03 PE=-4.866785249438D+04 EE= 2.045781360882D+04 Leave Link 502 at Tue Apr 1 04:14:21 2025, MaxMem= 4026531840 cpu: 10133.0 elap: 564.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 04:14:22 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74584 LenP2D= 215148. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 04:14:22 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 04:14:22 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 04:15:41 2025, MaxMem= 4026531840 cpu: 1417.8 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61043101D+01 1.54969625D+00-7.28001897D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000190945 0.000289544 0.000167163 2 1 -0.000056048 -0.000054055 -0.000051919 3 6 -0.000180470 0.000091223 -0.000464222 4 1 0.000044852 -0.000034910 0.000079834 5 6 0.000199577 -0.000038060 0.000244300 6 1 0.000016456 0.000054509 -0.000068660 7 1 0.000033638 -0.000052404 -0.000013771 8 6 0.000007376 0.000032259 0.000064692 9 7 0.000023259 -0.000354390 0.000556672 10 6 -0.000094264 -0.000012393 -0.000219152 11 1 -0.000029803 -0.000014546 0.000002125 12 7 -0.000033161 -0.000174127 -0.000097764 13 6 -0.000030218 -0.000014510 -0.000148529 14 1 -0.000105078 0.000043852 -0.000050540 15 6 0.000106956 0.000221745 -0.000205438 16 8 0.000128728 -0.000002714 0.000003631 17 7 0.000050488 -0.000156791 0.000040706 18 1 0.000007953 0.000094303 0.000024940 19 6 -0.000146963 0.000149438 -0.000254403 20 1 0.000050700 -0.000049467 -0.000047385 21 6 0.000229770 0.000167408 -0.000057573 22 1 0.000046389 0.000003594 0.000104641 23 1 0.000034850 0.000009378 -0.000037598 24 16 0.000234695 -0.000049450 0.000031883 25 6 0.000080506 -0.000201368 0.000122664 26 8 0.000045774 0.000110601 -0.000074046 27 7 0.000059114 0.000153464 -0.000304820 28 1 0.000046080 -0.000044679 0.000101423 29 6 0.000195985 -0.000124701 -0.000005138 30 1 0.000055026 0.000008333 -0.000091803 31 6 -0.000115695 0.000001953 0.000060947 32 1 -0.000051565 0.000003632 0.000033713 33 1 -0.000056760 0.000009505 -0.000013081 34 16 -0.000025021 -0.000054575 0.000111918 35 6 -0.000613620 0.000358858 0.000851723 36 8 0.000399753 -0.000099261 -0.000722363 37 7 0.000327405 0.000392693 -0.000396144 38 1 -0.000106783 -0.000043449 -0.000065356 39 6 -0.000116819 -0.000196246 0.000180347 40 1 0.000013346 -0.000029621 0.000027965 41 6 -0.000045246 0.000091708 -0.000048948 42 1 -0.000038297 0.000021809 0.000059618 43 1 -0.000034022 0.000016893 -0.000025048 44 6 -0.000147810 0.000051241 -0.000107294 45 7 0.000203859 -0.000057818 0.000167130 46 6 -0.000161988 -0.000035886 -0.000096356 47 1 -0.000007795 0.000007579 0.000035864 48 7 0.000300209 0.000204365 -0.000124530 49 6 -0.000099076 -0.000187845 0.000020489 50 1 -0.000022707 0.000006811 0.000014880 51 6 -0.000132187 -0.000786165 -0.000071111 52 8 -0.000044724 0.000259438 -0.000000599 53 26 0.000154654 -0.000281968 0.000383204 54 6 0.000256567 0.000072307 0.000167245 55 6 -0.000074184 0.000148415 0.000106915 56 6 0.000033899 0.000113473 -0.000082636 57 6 -0.000013849 0.000038681 0.000013837 58 7 -0.000048628 0.000043180 0.000134532 59 6 -0.000028851 -0.000192674 -0.000140797 60 6 0.000080241 0.000185310 -0.000053104 61 6 0.000030028 -0.000212908 -0.000060745 62 6 -0.000056043 0.000131773 -0.000248482 63 6 -0.000124633 -0.000144458 -0.000020967 64 6 -0.000072029 0.000022697 0.000082321 65 6 0.000115685 -0.000536474 -0.000272727 66 6 -0.000661133 0.000798028 0.000421278 67 8 0.000411415 -0.000150781 -0.000235451 68 8 0.000125037 -0.000295624 -0.000114413 69 7 -0.000133857 0.000425716 -0.000065628 70 6 0.000332442 -0.000172972 0.000068723 71 6 -0.000160367 -0.000035696 0.000061321 72 6 -0.000194991 -0.000094645 -0.000112304 73 6 0.000057936 -0.000258282 0.000058486 74 6 -0.000009358 -0.000039422 0.000013499 75 6 -0.000025222 -0.000047522 -0.000165448 76 6 -0.000058844 0.000090178 0.000124591 77 7 -0.000141741 0.000166827 0.000025891 78 6 0.000006471 0.000032432 0.000217165 79 6 0.000022263 0.000071038 -0.000182983 80 6 -0.000050830 -0.000093812 0.000082156 81 6 0.000175212 -0.000071342 0.000050203 82 6 -0.000033303 -0.000044834 0.000016809 83 6 -0.000089062 0.000035754 0.000086297 84 6 0.000003494 0.000062824 -0.000023139 85 7 0.000086790 -0.000261284 -0.000094340 86 6 0.000022321 0.000180474 -0.000131627 87 6 -0.000067081 -0.000054097 -0.000015321 88 6 0.000209274 -0.000028970 0.000152802 89 6 -0.000284743 0.000111332 0.000062918 90 6 -0.000035646 0.000010475 0.000011322 91 6 0.000046115 0.000009015 -0.000111432 92 6 -0.000558629 0.000669986 0.000070824 93 6 0.001452970 -0.002129171 -0.000112705 94 8 -0.000397700 0.000611271 -0.000002844 95 8 -0.000559223 0.000847610 0.000064638 96 1 0.000002831 0.000007468 0.000012711 97 1 0.000017400 -0.000004859 -0.000001515 98 1 -0.000011129 0.000001592 -0.000008726 99 1 0.000001022 -0.000014299 0.000037257 100 1 0.000005948 -0.000022836 0.000056128 101 1 0.000060696 0.000022880 0.000008492 102 1 -0.000009563 -0.000011042 0.000014052 103 1 -0.000000622 -0.000008129 -0.000028747 104 1 0.000015556 -0.000032432 0.000003891 105 1 0.000071274 0.000034627 -0.000019715 106 1 -0.000014479 0.000050069 0.000057789 107 1 -0.000054534 0.000070086 0.000014082 108 1 -0.000009340 -0.000054472 0.000000242 109 1 0.000143771 -0.000041742 -0.000000292 110 1 0.000001473 -0.000030457 0.000002509 111 1 0.000060707 -0.000046118 -0.000077729 112 1 0.000026323 0.000030266 -0.000002274 113 1 -0.000010453 0.000035947 -0.000013432 114 1 -0.000019170 -0.000016439 -0.000002805 115 1 0.000016178 0.000033275 0.000030833 116 1 -0.000060815 0.000140820 -0.000068784 117 1 0.000101527 0.000030344 0.000178487 118 1 -0.000061063 0.000040566 -0.000023294 119 1 -0.000039511 0.000040055 -0.000093027 120 1 0.000071835 0.000028369 0.000053573 121 1 -0.000026606 -0.000074626 0.000033533 122 1 -0.000013973 0.000023391 0.000000812 123 1 -0.000030425 -0.000001164 0.000079900 124 1 0.000027726 0.000008187 -0.000011974 125 1 -0.000049637 -0.000038465 -0.000011388 126 1 0.000003900 -0.000023704 0.000038046 127 1 -0.000047147 -0.000027227 -0.000113226 128 6 0.000357895 0.000764616 -0.000360938 129 8 -0.000300741 -0.000486707 0.000217505 130 6 0.000221431 0.000136530 -0.000005069 131 1 -0.000086022 -0.000174467 0.000127292 132 1 -0.000238058 0.000023378 -0.000010078 133 1 -0.000023346 -0.000035681 -0.000042687 134 7 -0.000771629 -0.000006812 -0.000138686 135 1 0.000118167 -0.000089807 0.000144179 136 1 0.000212483 -0.000157082 0.000178356 137 6 -0.000291487 -0.000179626 -0.000072049 138 8 0.000057959 0.000038052 0.000054710 139 6 0.000048576 0.000009481 0.000016469 140 1 0.000017229 0.000050391 -0.000048293 141 1 -0.000009711 -0.000000476 -0.000004957 142 1 0.000017549 0.000038607 0.000050068 143 7 -0.000176802 0.000258689 -0.000132868 144 1 0.000191734 -0.000063723 0.000132933 145 1 0.000036549 -0.000081569 0.000031838 146 6 -0.000084066 0.000410736 -0.000521357 147 8 0.000132643 -0.000143962 0.000214888 148 6 0.000084701 -0.000293663 0.000346963 149 1 0.000008040 0.000034838 0.000073148 150 1 -0.000013648 0.000081101 -0.000123943 151 1 -0.000009462 -0.000005958 -0.000050147 152 7 -0.000170203 -0.000061359 0.000343693 153 1 0.000107844 0.000093162 -0.000134339 154 1 0.000012235 -0.000027193 0.000092398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129171 RMS 0.000217576 Leave Link 716 at Tue Apr 1 04:15:41 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001479764 RMS 0.000159648 Search for a local minimum. Step number 28 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15965D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -8.85D-05 DEPred=-1.54D-04 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 6.7272D-01 4.0240D-01 Trust test= 5.76D-01 RLast= 1.34D-01 DXMaxT set to 4.02D-01 ITU= 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 ITU= 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00041 0.00145 0.00241 0.00244 0.00251 Eigenvalues --- 0.00265 0.00274 0.00281 0.00317 0.00324 Eigenvalues --- 0.00414 0.00438 0.00474 0.00492 0.00510 Eigenvalues --- 0.00531 0.00553 0.00639 0.00709 0.00738 Eigenvalues --- 0.00752 0.00779 0.00786 0.00801 0.00825 Eigenvalues --- 0.00931 0.00948 0.00955 0.01043 0.01071 Eigenvalues --- 0.01098 0.01121 0.01138 0.01228 0.01285 Eigenvalues --- 0.01303 0.01329 0.01347 0.01368 0.01371 Eigenvalues --- 0.01403 0.01415 0.01421 0.01433 0.01463 Eigenvalues --- 0.01488 0.01491 0.01556 0.01566 0.01599 Eigenvalues --- 0.01605 0.01618 0.01679 0.01712 0.01736 Eigenvalues --- 0.01807 0.01822 0.01869 0.01890 0.01897 Eigenvalues --- 0.01912 0.01933 0.01941 0.01961 0.01991 Eigenvalues --- 0.02007 0.02013 0.02028 0.02038 0.02055 Eigenvalues --- 0.02063 0.02075 0.02097 0.02115 0.02152 Eigenvalues --- 0.02166 0.02177 0.02190 0.02196 0.02212 Eigenvalues --- 0.02219 0.02241 0.02286 0.02354 0.02376 Eigenvalues --- 0.02415 0.02552 0.02612 0.02657 0.02754 Eigenvalues --- 0.02815 0.02939 0.03031 0.03172 0.03354 Eigenvalues --- 0.03631 0.03653 0.03806 0.03826 0.03882 Eigenvalues --- 0.04176 0.04204 0.04378 0.04442 0.04583 Eigenvalues --- 0.04653 0.04754 0.04760 0.04837 0.04999 Eigenvalues --- 0.05032 0.05092 0.05162 0.05310 0.05366 Eigenvalues --- 0.05373 0.05407 0.05419 0.05439 0.05472 Eigenvalues --- 0.05567 0.05585 0.05647 0.05660 0.05662 Eigenvalues --- 0.05736 0.05834 0.05914 0.05977 0.06049 Eigenvalues --- 0.06181 0.06298 0.06472 0.06620 0.06825 Eigenvalues --- 0.06848 0.06948 0.07042 0.07084 0.07106 Eigenvalues --- 0.07110 0.07143 0.07192 0.07196 0.07198 Eigenvalues --- 0.07225 0.07306 0.07366 0.07391 0.07443 Eigenvalues --- 0.07490 0.07540 0.07952 0.08564 0.09212 Eigenvalues --- 0.09319 0.09436 0.09494 0.09555 0.09590 Eigenvalues --- 0.09688 0.09765 0.09958 0.11073 0.11200 Eigenvalues --- 0.11333 0.11710 0.12069 0.12422 0.12835 Eigenvalues --- 0.12994 0.13011 0.13204 0.13255 0.13337 Eigenvalues --- 0.13459 0.14002 0.14209 0.14596 0.15093 Eigenvalues --- 0.15645 0.15667 0.15742 0.15883 0.15913 Eigenvalues --- 0.15960 0.15969 0.15979 0.15982 0.15991 Eigenvalues --- 0.15996 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16016 0.16022 0.16028 0.16036 0.16061 Eigenvalues --- 0.16091 0.16128 0.16153 0.16365 0.16476 Eigenvalues --- 0.16902 0.17176 0.17520 0.17713 0.17905 Eigenvalues --- 0.18075 0.18951 0.19188 0.19277 0.19393 Eigenvalues --- 0.19459 0.19743 0.20005 0.20198 0.20547 Eigenvalues --- 0.20857 0.21167 0.21294 0.21763 0.21796 Eigenvalues --- 0.21971 0.22072 0.22504 0.22673 0.22729 Eigenvalues --- 0.22891 0.22919 0.23124 0.23230 0.23325 Eigenvalues --- 0.23523 0.23683 0.23717 0.23760 0.23786 Eigenvalues --- 0.23837 0.23842 0.23896 0.24015 0.24180 Eigenvalues --- 0.24403 0.24412 0.24577 0.24715 0.24867 Eigenvalues --- 0.24876 0.24895 0.24929 0.24946 0.24956 Eigenvalues --- 0.24970 0.24979 0.24982 0.24992 0.24996 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25008 Eigenvalues --- 0.25022 0.25038 0.25043 0.25109 0.25226 Eigenvalues --- 0.25245 0.25798 0.26246 0.26379 0.26534 Eigenvalues --- 0.26791 0.27125 0.27705 0.27864 0.28185 Eigenvalues --- 0.28230 0.28471 0.28526 0.28652 0.28719 Eigenvalues --- 0.29041 0.29163 0.29787 0.30311 0.30496 Eigenvalues --- 0.30584 0.30842 0.31368 0.31509 0.31821 Eigenvalues --- 0.32286 0.32424 0.32465 0.32544 0.32652 Eigenvalues --- 0.32771 0.32907 0.33109 0.33330 0.33851 Eigenvalues --- 0.33877 0.33896 0.33909 0.33932 0.33941 Eigenvalues --- 0.33960 0.33964 0.33981 0.33988 0.33995 Eigenvalues --- 0.34055 0.34067 0.34113 0.34132 0.34147 Eigenvalues --- 0.34178 0.34187 0.34194 0.34195 0.34208 Eigenvalues --- 0.34215 0.34230 0.34264 0.34274 0.34279 Eigenvalues --- 0.34287 0.34294 0.34323 0.34331 0.34375 Eigenvalues --- 0.34384 0.34409 0.34418 0.34423 0.34439 Eigenvalues --- 0.34441 0.34471 0.34484 0.34489 0.34499 Eigenvalues --- 0.34507 0.34517 0.34522 0.34529 0.34559 Eigenvalues --- 0.34593 0.34613 0.34625 0.34761 0.34843 Eigenvalues --- 0.34893 0.35517 0.35549 0.35639 0.35712 Eigenvalues --- 0.35754 0.36050 0.36060 0.36106 0.36129 Eigenvalues --- 0.36265 0.36414 0.36487 0.36631 0.37378 Eigenvalues --- 0.37673 0.38385 0.38711 0.38832 0.39539 Eigenvalues --- 0.39767 0.39850 0.40889 0.41875 0.42298 Eigenvalues --- 0.42906 0.43015 0.43232 0.44265 0.44691 Eigenvalues --- 0.44854 0.44910 0.45148 0.45263 0.45342 Eigenvalues --- 0.45459 0.45638 0.45834 0.45969 0.46029 Eigenvalues --- 0.46181 0.46292 0.46577 0.47181 0.47574 Eigenvalues --- 0.48072 0.48450 0.48640 0.48726 0.48959 Eigenvalues --- 0.49025 0.49642 0.50196 0.50590 0.50874 Eigenvalues --- 0.51300 0.51565 0.51754 0.52160 0.53069 Eigenvalues --- 0.53243 0.53859 0.55203 0.58253 0.58465 Eigenvalues --- 0.61356 0.62031 0.76646 0.79285 0.81013 Eigenvalues --- 0.83307 0.89674 0.91026 0.91426 0.92228 Eigenvalues --- 0.93040 0.93567 0.93706 0.99939 1.38848 Eigenvalues --- 4.05227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.79860346D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.85D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7033683197D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.36D-04 Info= 0 Equed=N FErr= 4.96D-13 BErr= 7.30D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.26960 0.20103 -0.56463 0.32439 -0.11093 RFO-DIIS coefs: -0.11374 -0.00712 -0.00962 0.14029 -0.12926 Iteration 1 RMS(Cart)= 0.01280289 RMS(Int)= 0.00005923 Iteration 2 RMS(Cart)= 0.00009162 RMS(Int)= 0.00001275 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001275 ITry= 1 IFail=0 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 4.02D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94408 0.00003 -0.00031 -0.00011 -0.00042 1.94366 R2 2.77056 -0.00021 -0.00007 -0.00032 -0.00038 2.77018 R3 2.59403 0.00014 0.00076 -0.00002 0.00073 2.59476 R4 2.06904 -0.00003 -0.00016 0.00000 -0.00015 2.06889 R5 2.94553 0.00066 -0.00094 0.00133 0.00040 2.94592 R6 2.89961 -0.00011 0.00024 -0.00042 -0.00017 2.89944 R7 2.07598 0.00002 0.00014 -0.00003 0.00011 2.07609 R8 2.06726 -0.00004 -0.00003 -0.00003 -0.00007 2.06719 R9 2.82876 0.00039 -0.00080 0.00076 -0.00003 2.82873 R10 2.62228 0.00000 -0.00029 -0.00001 -0.00030 2.62198 R11 2.60747 -0.00003 -0.00013 0.00017 0.00004 2.60751 R12 2.50816 0.00003 -0.00000 -0.00006 -0.00006 2.50810 R13 2.03921 0.00001 -0.00004 0.00000 -0.00003 2.03918 R14 2.58767 -0.00012 0.00010 0.00014 0.00024 2.58791 R15 2.59457 0.00006 -0.00004 0.00001 -0.00002 2.59455 R16 3.74777 -0.00023 -0.00031 -0.00040 -0.00071 3.74706 R17 2.03779 0.00003 -0.00001 0.00004 0.00002 2.03781 R18 2.31519 -0.00003 0.00007 -0.00008 -0.00001 2.31518 R19 2.58678 -0.00049 0.00004 -0.00040 -0.00037 2.58641 R20 1.91509 0.00001 0.00013 -0.00001 0.00012 1.91521 R21 2.76211 0.00010 -0.00018 0.00010 -0.00008 2.76203 R22 2.59795 0.00010 -0.00015 0.00018 0.00003 2.59798 R23 2.06846 -0.00001 -0.00003 -0.00004 -0.00007 2.06839 R24 2.91122 0.00006 0.00009 0.00013 0.00022 2.91144 R25 2.91325 -0.00015 0.00015 -0.00003 0.00012 2.91338 R26 2.06965 0.00003 0.00001 0.00008 0.00009 2.06973 R27 2.06576 0.00005 -0.00008 0.00011 0.00003 2.06579 R28 3.46684 -0.00017 -0.00004 -0.00023 -0.00026 3.46658 R29 3.57118 -0.00047 0.00111 -0.00168 -0.00057 3.57061 R30 2.33119 0.00011 0.00001 -0.00003 -0.00001 2.33118 R31 2.54425 -0.00011 -0.00017 0.00010 -0.00007 2.54418 R32 1.90972 0.00003 0.00001 0.00006 0.00008 1.90979 R33 2.74224 -0.00012 0.00001 -0.00016 -0.00014 2.74209 R34 2.58629 -0.00012 -0.00024 0.00004 -0.00019 2.58609 R35 2.06850 0.00001 0.00006 0.00004 0.00009 2.06859 R36 2.91076 -0.00036 0.00041 -0.00071 -0.00030 2.91046 R37 2.91548 0.00011 0.00007 0.00012 0.00019 2.91566 R38 2.06794 -0.00002 0.00001 -0.00006 -0.00004 2.06789 R39 2.06533 0.00001 -0.00000 -0.00002 -0.00002 2.06530 R40 3.48264 -0.00005 0.00026 -0.00006 0.00020 3.48283 R41 3.56427 -0.00003 0.00011 0.00006 0.00017 3.56444 R42 2.33780 0.00038 0.00001 0.00013 0.00014 2.33794 R43 2.55494 0.00011 -0.00027 0.00019 -0.00008 2.55486 R44 1.93012 -0.00010 0.00026 -0.00028 -0.00002 1.93009 R45 2.76533 0.00078 -0.00029 0.00085 0.00056 2.76589 R46 2.06618 -0.00001 -0.00008 -0.00002 -0.00011 2.06608 R47 2.90883 0.00010 0.00020 0.00005 0.00024 2.90907 R48 2.91450 0.00040 -0.00035 0.00036 0.00001 2.91450 R49 2.06475 0.00007 0.00007 0.00000 0.00008 2.06482 R50 2.07491 -0.00002 0.00002 -0.00001 0.00001 2.07492 R51 2.82953 0.00020 0.00012 0.00005 0.00017 2.82969 R52 2.61339 -0.00001 0.00007 -0.00000 0.00006 2.61345 R53 2.61962 0.00011 -0.00034 0.00024 -0.00009 2.61952 R54 2.49567 -0.00004 0.00017 -0.00017 0.00001 2.49567 R55 2.04051 -0.00003 0.00003 -0.00004 -0.00000 2.04051 R56 2.61664 0.00007 -0.00032 0.00034 0.00003 2.61667 R57 2.58104 0.00030 0.00011 0.00011 0.00022 2.58126 R58 3.69714 0.00012 -0.00021 0.00002 -0.00019 3.69695 R59 2.03681 0.00002 -0.00003 0.00004 0.00001 2.03682 R60 2.33546 0.00001 -0.00000 -0.00011 -0.00011 2.33535 R61 2.56933 -0.00017 0.00024 -0.00008 0.00016 2.56949 R62 3.67539 -0.00007 0.00036 -0.00004 0.00031 3.67570 R63 3.84333 -0.00008 0.00011 -0.00048 -0.00037 3.84296 R64 3.92186 0.00004 -0.00023 0.00032 0.00008 3.92194 R65 3.84880 0.00011 -0.00024 0.00041 0.00017 3.84897 R66 2.61670 -0.00003 -0.00010 -0.00006 -0.00015 2.61655 R67 2.64560 0.00016 -0.00008 0.00042 0.00034 2.64594 R68 2.06316 0.00001 -0.00010 0.00003 -0.00006 2.06310 R69 2.61321 0.00014 -0.00016 0.00042 0.00027 2.61347 R70 2.63615 -0.00012 0.00009 -0.00025 -0.00016 2.63599 R71 2.04830 -0.00000 0.00002 -0.00000 0.00001 2.04831 R72 2.63277 -0.00008 0.00005 -0.00013 -0.00008 2.63270 R73 2.63377 -0.00021 0.00015 -0.00054 -0.00039 2.63338 R74 2.04880 0.00006 0.00001 0.00008 0.00009 2.04889 R75 2.65069 -0.00005 0.00003 0.00011 0.00014 2.65084 R76 2.61257 0.00002 0.00002 0.00002 0.00004 2.61261 R77 2.04910 0.00001 0.00000 -0.00001 -0.00001 2.04909 R78 2.62365 0.00015 0.00026 0.00014 0.00041 2.62405 R79 2.60916 -0.00015 -0.00008 -0.00035 -0.00043 2.60873 R80 2.75371 -0.00002 -0.00013 0.00007 -0.00006 2.75365 R81 2.59105 -0.00002 -0.00019 -0.00012 -0.00031 2.59074 R82 2.83579 -0.00000 0.00011 -0.00022 -0.00011 2.83567 R83 2.74540 0.00007 0.00010 0.00013 0.00022 2.74562 R84 2.83013 -0.00003 -0.00002 -0.00000 -0.00002 2.83010 R85 2.07348 0.00003 -0.00008 0.00003 -0.00005 2.07343 R86 2.08011 -0.00000 0.00017 -0.00006 0.00011 2.08022 R87 2.07402 -0.00008 -0.00008 -0.00018 -0.00026 2.07376 R88 2.93713 0.00005 -0.00032 -0.00019 -0.00052 2.93662 R89 2.06731 0.00002 0.00014 -0.00003 0.00011 2.06742 R90 2.07174 0.00001 0.00000 0.00002 0.00002 2.07176 R91 2.92285 -0.00008 0.00010 -0.00031 -0.00022 2.92264 R92 2.07428 -0.00004 0.00002 -0.00007 -0.00004 2.07424 R93 2.07052 -0.00002 0.00004 -0.00004 0.00000 2.07052 R94 2.37899 0.00034 0.00006 0.00025 0.00031 2.37930 R95 2.38473 0.00005 0.00013 0.00011 0.00025 2.38498 R96 2.57735 0.00017 -0.00008 0.00037 0.00030 2.57765 R97 2.59677 -0.00036 0.00020 -0.00066 -0.00046 2.59631 R98 2.73220 0.00014 -0.00030 0.00045 0.00015 2.73234 R99 2.60322 0.00008 0.00002 0.00011 0.00013 2.60336 R100 2.83762 0.00003 0.00001 0.00004 0.00005 2.83767 R101 2.75575 -0.00040 0.00023 -0.00092 -0.00069 2.75506 R102 2.83625 -0.00020 -0.00004 -0.00033 -0.00037 2.83588 R103 2.07072 0.00001 0.00002 0.00002 0.00004 2.07076 R104 2.07744 -0.00001 -0.00000 -0.00002 -0.00002 2.07742 R105 2.06578 -0.00002 0.00000 -0.00003 -0.00003 2.06575 R106 2.90210 0.00011 -0.00022 0.00027 0.00006 2.90216 R107 2.06440 0.00007 -0.00002 0.00012 0.00010 2.06450 R108 2.06666 -0.00003 -0.00003 -0.00003 -0.00006 2.06660 R109 2.06982 -0.00002 0.00003 -0.00005 -0.00002 2.06980 R110 2.07137 0.00003 -0.00005 0.00007 0.00002 2.07139 R111 2.58230 -0.00002 0.00006 0.00007 0.00013 2.58243 R112 2.56881 -0.00015 0.00000 -0.00023 -0.00023 2.56858 R113 2.73664 -0.00007 -0.00001 -0.00010 -0.00011 2.73653 R114 2.60361 -0.00002 0.00008 -0.00017 -0.00010 2.60351 R115 2.83879 -0.00001 0.00003 -0.00003 0.00000 2.83879 R116 2.75685 -0.00000 -0.00030 0.00037 0.00008 2.75693 R117 2.83709 -0.00001 -0.00024 0.00007 -0.00016 2.83693 R118 2.07491 0.00003 -0.00015 0.00008 -0.00008 2.07483 R119 2.07670 0.00000 0.00003 -0.00001 0.00002 2.07672 R120 2.06587 -0.00004 0.00013 -0.00007 0.00006 2.06592 R121 2.90525 0.00004 0.00001 0.00003 0.00004 2.90529 R122 2.06309 -0.00002 -0.00002 -0.00004 -0.00006 2.06303 R123 2.06659 -0.00001 -0.00005 0.00002 -0.00003 2.06656 R124 2.07027 0.00006 0.00004 -0.00000 0.00004 2.07031 R125 2.07234 0.00000 0.00002 0.00001 0.00002 2.07236 R126 2.60686 0.00008 -0.00003 0.00025 0.00021 2.60707 R127 2.56094 -0.00003 -0.00002 -0.00013 -0.00016 2.56078 R128 2.75199 -0.00012 -0.00018 -0.00012 -0.00030 2.75169 R129 2.58483 0.00007 -0.00004 0.00007 0.00003 2.58486 R130 2.83400 0.00000 0.00007 -0.00002 0.00004 2.83405 R131 2.76527 0.00018 0.00016 0.00036 0.00053 2.76579 R132 2.83176 0.00014 -0.00035 0.00029 -0.00006 2.83170 R133 2.07603 -0.00000 -0.00001 -0.00001 -0.00001 2.07601 R134 2.07635 -0.00000 0.00001 -0.00001 0.00000 2.07635 R135 2.06747 0.00000 -0.00003 0.00000 -0.00002 2.06744 R136 2.94164 0.00006 -0.00028 0.00022 -0.00006 2.94158 R137 2.07265 0.00004 -0.00000 0.00003 0.00003 2.07268 R138 2.07033 -0.00006 -0.00003 -0.00007 -0.00010 2.07023 R139 2.96482 0.00080 0.00099 0.00108 0.00207 2.96690 R140 2.07623 0.00001 0.00000 0.00003 0.00003 2.07626 R141 2.06890 -0.00006 -0.00003 -0.00011 -0.00014 2.06876 R142 2.38058 -0.00012 -0.00033 0.00001 -0.00033 2.38026 R143 2.36862 -0.00069 -0.00022 -0.00041 -0.00062 2.36800 R144 2.32327 -0.00015 -0.00024 -0.00007 -0.00031 2.32296 R145 2.87747 -0.00002 -0.00024 -0.00006 -0.00030 2.87717 R146 2.07105 -0.00011 -0.00020 -0.00012 -0.00032 2.07072 R147 2.07285 0.00005 0.00017 0.00002 0.00019 2.07304 R148 2.06272 0.00003 0.00011 0.00003 0.00014 2.06286 R149 1.91017 -0.00007 0.00005 -0.00006 -0.00001 1.91016 R150 1.90914 -0.00009 -0.00002 -0.00007 -0.00009 1.90905 R151 2.31161 -0.00005 -0.00001 -0.00005 -0.00006 2.31156 R152 2.87906 -0.00000 -0.00009 -0.00001 -0.00009 2.87897 R153 2.06971 -0.00004 -0.00001 -0.00005 -0.00006 2.06965 R154 2.06854 -0.00001 -0.00004 -0.00000 -0.00004 2.06850 R155 2.06706 0.00004 0.00004 0.00005 0.00009 2.06715 R156 1.93974 -0.00013 -0.00008 -0.00027 -0.00035 1.93939 R157 1.90697 0.00003 0.00003 0.00003 0.00006 1.90703 R158 2.32104 -0.00009 -0.00002 -0.00010 -0.00012 2.32092 R159 2.87065 0.00006 0.00008 0.00008 0.00017 2.87081 R160 2.06870 0.00005 0.00006 0.00013 0.00019 2.06890 R161 2.06951 0.00006 0.00021 0.00005 0.00026 2.06977 R162 2.06525 0.00000 -0.00002 -0.00001 -0.00003 2.06522 R163 1.92955 0.00017 -0.00004 0.00008 0.00004 1.92959 R164 1.91411 0.00002 -0.00003 0.00001 -0.00002 1.91410 A1 1.97451 0.00019 -0.00064 0.00081 0.00015 1.97466 A2 2.02228 0.00006 -0.00169 0.00064 -0.00106 2.02121 A3 2.08617 -0.00029 -0.00030 -0.00003 -0.00035 2.08581 A4 1.90031 -0.00005 -0.00148 0.00097 -0.00051 1.89979 A5 1.91402 0.00072 -0.00163 0.00205 0.00042 1.91444 A6 1.98830 -0.00046 0.00215 -0.00249 -0.00034 1.98796 A7 1.90392 -0.00022 0.00028 -0.00000 0.00028 1.90420 A8 1.84323 0.00018 0.00080 -0.00008 0.00072 1.84395 A9 1.91153 -0.00019 -0.00007 -0.00045 -0.00052 1.91100 A10 1.89180 -0.00011 0.00047 -0.00034 0.00013 1.89193 A11 1.87216 -0.00042 0.00049 -0.00099 -0.00050 1.87167 A12 1.95449 0.00086 -0.00271 0.00284 0.00013 1.95462 A13 1.87550 0.00012 0.00049 -0.00043 0.00006 1.87556 A14 1.91553 -0.00020 -0.00066 0.00013 -0.00053 1.91500 A15 1.95151 -0.00028 0.00204 -0.00134 0.00069 1.95221 A16 2.09095 0.00046 -0.00073 0.00105 0.00031 2.09126 A17 2.28303 -0.00017 -0.00005 0.00000 -0.00005 2.28297 A18 1.90503 -0.00029 0.00053 -0.00074 -0.00021 1.90482 A19 1.81748 0.00029 -0.00029 0.00070 0.00041 1.81789 A20 2.15672 0.00012 -0.00007 0.00029 0.00021 2.15693 A21 1.99385 -0.00019 0.00007 -0.00037 -0.00032 1.99354 A22 2.13223 0.00006 0.00025 -0.00006 0.00017 2.13240 A23 1.81929 0.00003 0.00014 -0.00011 -0.00000 1.81929 A24 2.21785 0.00024 0.00038 0.00034 0.00070 2.21855 A25 2.22297 -0.00028 -0.00001 -0.00030 -0.00033 2.22264 A26 1.88910 0.00015 -0.00037 0.00050 0.00012 1.88922 A27 2.26715 -0.00007 0.00016 -0.00026 -0.00012 2.26703 A28 2.12693 -0.00009 0.00023 -0.00023 -0.00002 2.12691 A29 2.11993 0.00030 -0.00050 0.00087 0.00035 2.12028 A30 2.01280 -0.00044 0.00044 -0.00129 -0.00087 2.01194 A31 2.14826 0.00013 0.00017 0.00031 0.00047 2.14874 A32 2.00974 0.00002 -0.00069 0.00024 -0.00045 2.00929 A33 2.03670 -0.00004 0.00003 -0.00032 -0.00029 2.03641 A34 2.10429 -0.00000 0.00037 -0.00049 -0.00012 2.10417 A35 1.92520 -0.00000 -0.00008 0.00033 0.00025 1.92545 A36 1.90919 0.00010 -0.00035 -0.00021 -0.00056 1.90862 A37 1.98267 0.00009 0.00037 -0.00017 0.00021 1.98287 A38 1.92459 0.00006 0.00009 0.00004 0.00013 1.92471 A39 1.84124 0.00003 -0.00021 -0.00008 -0.00030 1.84095 A40 1.87950 -0.00029 0.00020 0.00009 0.00030 1.87980 A41 1.91310 -0.00008 -0.00015 0.00027 0.00011 1.91321 A42 1.91535 -0.00023 0.00016 -0.00043 -0.00026 1.91508 A43 2.00256 0.00076 -0.00066 0.00121 0.00055 2.00311 A44 1.87216 0.00008 0.00026 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Maximum Force 0.001480 0.002500 YES RMS Force 0.000160 0.001667 YES Maximum Displacement 0.164271 0.010000 NO RMS Displacement 0.012815 0.006667 NO Predicted change in Energy=-7.497913D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 04:15:42 2025, MaxMem= 4026531840 cpu: 7.1 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.448059 6.384887 18.175143 2 1 0 21.875035 5.449161 18.173794 3 6 0 21.296206 6.946864 19.520518 4 1 0 20.229152 7.054783 19.740418 5 6 0 21.938046 5.985757 20.566717 6 1 0 23.030748 6.052780 20.474635 7 1 0 21.668673 6.359892 21.558734 8 6 0 21.500403 4.568107 20.368116 9 7 0 21.987549 3.839891 19.292233 10 6 0 21.318576 2.694836 19.345728 11 1 0 21.470670 1.881751 18.652772 12 7 0 20.429671 2.611450 20.384152 13 6 0 20.555533 3.814434 21.033808 14 1 0 19.970777 4.053324 21.907796 15 6 0 21.895537 8.350335 19.679272 16 8 0 21.626592 9.055498 20.644354 17 7 0 13.073679 2.982032 26.366924 18 1 0 13.561038 2.858722 27.246942 19 6 0 13.899529 2.819115 25.172057 20 1 0 14.177209 3.796776 24.765725 21 6 0 15.161828 2.011564 25.529994 22 1 0 14.871673 1.051272 25.969581 23 1 0 15.730787 1.794576 24.622126 24 16 0 16.289758 2.835426 26.719182 25 6 0 13.183108 2.083908 24.021829 26 8 0 13.504077 2.351554 22.861172 27 7 0 12.257456 3.602125 20.107802 28 1 0 13.040345 4.202241 20.327570 29 6 0 12.343869 2.786868 18.910536 30 1 0 11.486751 3.002886 18.264821 31 6 0 13.665277 3.039825 18.160900 32 1 0 14.507487 2.723622 18.783916 33 1 0 13.664564 2.432878 17.252016 34 16 0 13.909384 4.819584 17.749012 35 6 0 12.254480 1.274598 19.203109 36 8 0 11.751539 0.511869 18.368893 37 7 0 12.818358 0.859652 20.359699 38 1 0 13.078667 1.534140 21.081145 39 6 0 12.842408 -0.557977 20.723032 40 1 0 12.975348 -1.121344 19.795510 41 6 0 13.995717 -0.897568 21.684464 42 1 0 13.872855 -0.335762 22.613538 43 1 0 13.889977 -1.960356 21.939232 44 6 0 15.355929 -0.650255 21.109235 45 7 0 15.893781 -1.465970 20.130482 46 6 0 17.088103 -0.948732 19.906466 47 1 0 17.801019 -1.360478 19.207780 48 7 0 17.392478 0.151731 20.689840 49 6 0 16.269319 0.336979 21.444821 50 1 0 16.176199 1.146396 22.150448 51 6 0 11.458902 -0.886077 21.320459 52 8 0 11.210645 -0.858753 22.530771 53 26 0 19.010662 1.249946 20.638005 54 6 0 20.750473 -1.054342 18.817111 55 6 0 20.281086 0.029489 23.508889 56 6 0 17.261274 3.638975 22.420668 57 6 0 17.689789 2.519047 17.734358 58 7 0 20.253357 -0.183795 21.066374 59 6 0 20.902848 -1.046395 20.193297 60 6 0 21.749481 -1.984937 20.918343 61 6 0 21.600789 -1.682685 22.247278 62 6 0 20.676594 -0.564229 22.324095 63 6 0 22.235350 -2.364163 23.420225 64 6 0 22.611175 -3.036515 20.283216 65 6 0 24.042797 -2.556282 19.916167 66 6 0 25.107445 -2.753027 21.020597 67 8 0 26.218535 -2.198228 20.813372 68 8 0 24.846402 -3.468878 22.026702 69 7 0 18.802112 1.745787 22.599177 70 6 0 19.408778 1.109789 23.642271 71 6 0 19.033601 1.702712 24.906506 72 6 0 18.171997 2.734535 24.605066 73 6 0 18.038686 2.744663 23.153293 74 6 0 19.525942 1.236694 26.246402 75 6 0 17.488452 3.692354 25.536407 76 6 0 18.443569 4.524266 26.404865 77 7 0 17.724695 2.808189 20.163178 78 6 0 17.118261 3.668411 21.034814 79 6 0 16.290827 4.621955 20.325496 80 6 0 16.418777 4.319576 18.987474 81 6 0 17.314796 3.170297 18.918838 82 6 0 15.465441 5.688087 20.987895 83 6 0 15.788342 4.978426 17.794922 84 6 0 16.104071 6.475962 17.648836 85 7 0 19.170432 0.795216 18.659069 86 6 0 18.531825 1.429217 17.613347 87 6 0 18.898406 0.809612 16.347634 88 6 0 19.774893 -0.198167 16.642864 89 6 0 19.924436 -0.181401 18.098703 90 6 0 18.381595 1.232593 15.004826 91 6 0 20.467347 -1.177782 15.744933 92 6 0 19.890670 -2.621880 15.816223 93 6 0 20.986075 -3.703187 16.125753 94 8 0 21.897047 -3.353446 16.922213 95 8 0 20.801385 -4.807976 15.563995 96 1 0 17.294042 1.098880 14.925926 97 1 0 18.591262 2.291060 14.797569 98 1 0 18.842155 0.642474 14.206968 99 1 0 14.925825 5.285400 21.855164 100 1 0 16.083866 6.521376 21.349673 101 1 0 14.725102 6.102341 20.298354 102 1 0 19.615761 0.145066 26.278877 103 1 0 20.518836 1.645854 26.481477 104 1 0 18.840629 1.530880 27.045632 105 1 0 22.500250 -1.647964 24.208111 106 1 0 21.552304 -3.101440 23.869279 107 1 0 23.150021 -2.883266 23.106903 108 1 0 19.159598 -2.695779 16.633066 109 1 0 19.357875 -2.884730 14.896714 110 1 0 15.749408 7.051025 18.508732 111 1 0 17.185763 6.627176 17.563203 112 1 0 15.629049 6.882617 16.747939 113 1 0 19.051415 3.892928 27.058999 114 1 0 19.123182 5.084482 25.753750 115 1 0 17.890157 5.237501 27.026588 116 1 0 24.377828 -3.123515 19.038207 117 1 0 24.044309 -1.504403 19.609497 118 1 0 20.431267 -0.813952 14.710848 119 1 0 21.523277 -1.246818 16.028500 120 1 0 22.720346 -3.881629 20.969346 121 1 0 22.137301 -3.404354 19.365569 122 1 0 17.274984 2.899070 16.807374 123 1 0 16.708631 4.390997 22.972573 124 1 0 20.699686 -0.384592 24.418941 125 1 0 21.294167 -1.807432 18.243388 126 1 0 16.137727 4.482951 16.887034 127 1 0 16.871854 4.387556 24.961929 128 6 0 20.465156 6.594787 17.239614 129 8 0 19.642680 7.504196 17.326705 130 6 0 20.476753 5.603925 16.083690 131 1 0 21.488171 5.456017 15.688861 132 1 0 20.117747 4.628091 16.433383 133 1 0 19.820362 5.968427 15.291274 134 7 0 22.803665 8.709853 18.720466 135 1 0 22.811546 8.185366 17.856412 136 1 0 23.097725 9.676243 18.707091 137 6 0 12.009082 3.851905 26.367540 138 8 0 11.560218 4.345914 25.342480 139 6 0 11.384817 4.121978 27.730758 140 1 0 10.367419 3.716641 27.740159 141 1 0 11.943701 3.688426 28.566123 142 1 0 11.306917 5.203871 27.872277 143 7 0 12.324872 1.109854 24.378527 144 1 0 11.910873 0.478633 23.683248 145 1 0 12.093216 0.986557 25.352965 146 6 0 11.065428 3.785785 20.754431 147 8 0 10.054168 3.166498 20.434648 148 6 0 11.090936 4.785687 21.897856 149 1 0 11.274058 4.273824 22.848159 150 1 0 11.867054 5.548552 21.774156 151 1 0 10.112802 5.269637 21.956204 152 7 0 10.520106 -1.185087 20.383402 153 1 0 10.716940 -0.871366 19.431841 154 1 0 9.557000 -1.155214 20.695646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243088 0.0160565 0.0153148 Leave Link 202 at Tue Apr 1 04:15:42 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18654.5058994041 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 04:15:42 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74632 LenP2D= 215298. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1288 1294 1303 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 04:15:45 2025, MaxMem= 4026531840 cpu: 61.3 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 04:15:46 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.007551 0.008765 -0.005307 Rot= 1.000000 -0.000110 0.000073 0.000001 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92679350114 Leave Link 401 at Tue Apr 1 04:15:56 2025, MaxMem= 4026531840 cpu: 185.6 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.79971694775 DIIS: error= 7.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.79971694775 IErMin= 1 ErrMin= 7.82D-04 ErrMax= 7.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-04 BMatP= 5.76D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=3.72D-03 OVMax= 5.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.08D-05 CP: 1.00D+00 E= -4819.80077335544 Delta-E= -0.001056407687 Rises=F Damp=F DIIS: error= 9.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80077335544 IErMin= 2 ErrMin= 9.01D-05 ErrMax= 9.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 5.76D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-01 0.106D+01 Coeff: -0.571D-01 0.106D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=1.02D-02 DE=-1.06D-03 OVMax= 4.36D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.75D-05 CP: 1.00D+00 9.95D-01 E= -4819.79926175134 Delta-E= 0.001511604100 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80077335544 IErMin= 2 ErrMin= 9.01D-05 ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-03 BMatP= 1.38D-05 IDIUse=3 WtCom= 2.06D-01 WtEn= 7.94D-01 Coeff-Com: -0.636D-01 0.101D+01 0.538D-01 Coeff-En: 0.000D+00 0.972D+00 0.283D-01 Coeff: -0.131D-01 0.980D+00 0.335D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=8.15D-03 DE= 1.51D-03 OVMax= 2.58D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 6.37D-06 CP: 1.00D+00 1.05D+00 3.02D-01 E= -4819.80069990207 Delta-E= -0.001438150732 Rises=F Damp=F DIIS: error= 3.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80077335544 IErMin= 2 ErrMin= 9.01D-05 ErrMax= 3.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-05 BMatP= 1.38D-05 IDIUse=3 WtCom= 3.41D-01 WtEn= 6.59D-01 Coeff-Com: -0.552D-01 0.755D+00-0.259D-01 0.326D+00 Coeff-En: 0.000D+00 0.787D+00 0.000D+00 0.213D+00 Coeff: -0.188D-01 0.776D+00-0.882D-02 0.252D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=3.33D-03 DE=-1.44D-03 OVMax= 2.13D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 8.60D-06 CP: 1.00D+00 1.09D+00 -5.78D-03 -6.97D-01 E= -4819.80073246491 Delta-E= -0.000032562839 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80077335544 IErMin= 2 ErrMin= 9.01D-05 ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-05 BMatP= 1.38D-05 IDIUse=3 WtCom= 3.74D-01 WtEn= 6.26D-01 EnCoef did 7 forward-backward iterations Coeff-Com: -0.421D-01 0.528D+00-0.385D-01 0.363D+00 0.190D+00 Coeff-En: 0.000D+00 0.580D+00 0.000D+00 0.238D+00 0.182D+00 Coeff: -0.157D-01 0.560D+00-0.144D-01 0.285D+00 0.185D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=3.53D-03 DE=-3.26D-05 OVMax= 1.79D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.40D-06 CP: 1.00D+00 1.11D+00 -1.33D-01 1.46D+00 -1.25D-01 E= -4819.80065533144 Delta-E= 0.000077133467 Rises=F Damp=F DIIS: error= 4.53D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80077335544 IErMin= 2 ErrMin= 9.01D-05 ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.38D-05 IDIUse=3 WtCom= 3.74D-01 WtEn= 6.26D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.226D-01 0.261D+00 0.961D-01 0.293D-01 0.298D+00 0.337D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.325D+00 0.426D+00 0.248D+00 Coeff: -0.844D-02 0.976D-01 0.359D-01 0.215D+00 0.379D+00 0.282D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=3.92D-03 DE= 7.71D-05 OVMax= 1.67D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 1.00D+00 1.10D+00 1.80D-01 2.26D-01 2.25D-01 CP: 1.24D+00 E= -4819.80076000035 Delta-E= -0.000104668907 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -4819.80077335544 IErMin= 2 ErrMin= 9.01D-05 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-05 BMatP= 1.38D-05 IDIUse=3 WtCom= 4.06D-01 WtEn= 5.94D-01 EnCoef did 15 forward-backward iterations Coeff-Com: -0.874D-02 0.737D-01-0.116D+00 0.382D+00 0.229D+00 0.272D-01 Coeff-Com: 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.475D-01 0.256D+00 0.251D+00 Coeff-En: 0.446D+00 Coeff: -0.355D-02 0.299D-01-0.470D-01 0.183D+00 0.245D+00 0.160D+00 Coeff: 0.432D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=2.18D-03 DE=-1.05D-04 OVMax= 3.49D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.10D+00 7.41D-02 5.78D-01 4.31D-01 CP: 6.09D-01 1.05D+00 E= -4819.80078852717 Delta-E= -0.000028526818 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80078852717 IErMin= 2 ErrMin= 9.01D-05 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-06 BMatP= 1.38D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 EnCoef did 13 forward-backward iterations Coeff-Com: -0.545D-02 0.423D-01 0.338D-02 0.950D-01 0.225D+00 0.185D+00 Coeff-Com: 0.277D+00 0.179D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.521D-01 0.292D-01 Coeff-En: 0.259D+00 0.660D+00 Coeff: -0.544D-02 0.422D-01 0.337D-02 0.949D-01 0.225D+00 0.184D+00 Coeff: 0.277D+00 0.179D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=5.93D-04 DE=-2.85D-05 OVMax= 1.38D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 6.06D-07 CP: 1.00D+00 1.11D+00 5.76D-02 4.14D-01 4.45D-01 CP: 9.81D-01 8.03D-01 5.44D-01 E= -4819.80079452395 Delta-E= -0.000005996782 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80079452395 IErMin= 9 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 9.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02-0.333D-02-0.284D-01 0.107D+00 0.994D-01 0.451D-01 Coeff-Com: 0.214D+00 0.133D+00 0.435D+00 Coeff: -0.105D-02-0.333D-02-0.284D-01 0.107D+00 0.994D-01 0.451D-01 Coeff: 0.214D+00 0.133D+00 0.435D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.14D-07 MaxDP=1.68D-04 DE=-6.00D-06 OVMax= 8.83D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 1.00D+00 1.11D+00 7.05D-02 4.28D-01 4.74D-01 CP: 1.11D+00 1.04D+00 6.79D-01 9.70D-01 E= -4819.80079488498 Delta-E= -0.000000361026 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80079488498 IErMin=10 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-03-0.150D-01-0.121D-01 0.384D-01 0.139D-01 0.374D-02 Coeff-Com: 0.805D-01 0.802D-01 0.316D+00 0.494D+00 Coeff: 0.705D-03-0.150D-01-0.121D-01 0.384D-01 0.139D-01 0.374D-02 Coeff: 0.805D-01 0.802D-01 0.316D+00 0.494D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.69D-07 MaxDP=1.86D-04 DE=-3.61D-07 OVMax= 8.52D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 1.11D+00 6.78D-02 4.59D-01 5.10D-01 CP: 1.24D+00 1.18D+00 8.72D-01 1.36D+00 9.67D-01 E= -4819.80079499876 Delta-E= -0.000000113785 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80079499876 IErMin=11 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 4.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.850D-03-0.103D-01-0.565D-02 0.126D-01-0.320D-01-0.242D-01 Coeff-Com: -0.502D-02 0.184D-01 0.456D-01 0.426D+00 0.574D+00 Coeff: 0.850D-03-0.103D-01-0.565D-02 0.126D-01-0.320D-01-0.242D-01 Coeff: -0.502D-02 0.184D-01 0.456D-01 0.426D+00 0.574D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.20D-07 MaxDP=1.99D-04 DE=-1.14D-07 OVMax= 9.63D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 9.55D-08 CP: 1.00D+00 1.12D+00 7.03D-02 4.93D-01 5.41D-01 CP: 1.39D+00 1.38D+00 1.06D+00 1.68D+00 1.51D+00 CP: 1.01D+00 E= -4819.80079512518 Delta-E= -0.000000126412 Rises=F Damp=F DIIS: error= 7.55D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80079512518 IErMin=12 ErrMin= 7.55D-06 ErrMax= 7.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 4.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03 0.192D-02 0.362D-02-0.806D-02-0.403D-01-0.244D-01 Coeff-Com: -0.545D-01-0.249D-01-0.220D+00 0.454D-01 0.542D+00 0.779D+00 Coeff: 0.205D-03 0.192D-02 0.362D-02-0.806D-02-0.403D-01-0.244D-01 Coeff: -0.545D-01-0.249D-01-0.220D+00 0.454D-01 0.542D+00 0.779D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=2.73D-04 DE=-1.26D-07 OVMax= 1.30D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 7.39D-08 CP: 1.00D+00 1.12D+00 7.30D-02 5.24D-01 5.92D-01 CP: 1.59D+00 1.62D+00 1.32D+00 2.14D+00 2.07D+00 CP: 1.66D+00 9.85D-01 E= -4819.80079523120 Delta-E= -0.000000106025 Rises=F Damp=F DIIS: error= 6.54D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80079523120 IErMin=13 ErrMin= 6.54D-06 ErrMax= 6.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-03 0.111D-01 0.144D-02-0.275D-03-0.269D-01-0.211D-01 Coeff-Com: -0.517D-01-0.471D-01-0.326D+00-0.284D+00 0.217D+00 0.864D+00 Coeff-Com: 0.663D+00 Coeff: -0.508D-03 0.111D-01 0.144D-02-0.275D-03-0.269D-01-0.211D-01 Coeff: -0.517D-01-0.471D-01-0.326D+00-0.284D+00 0.217D+00 0.864D+00 Coeff: 0.663D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.92D-04 DE=-1.06D-07 OVMax= 1.39D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 6.11D-08 CP: 1.00D+00 1.13D+00 7.54D-02 5.65D-01 6.43D-01 CP: 1.80D+00 1.89D+00 1.59D+00 2.65D+00 2.68D+00 CP: 2.30D+00 1.87D+00 8.79D-01 E= -4819.80079528861 Delta-E= -0.000000057407 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80079528861 IErMin=14 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-03 0.805D-02 0.612D-03 0.237D-02-0.109D-01-0.905D-02 Coeff-Com: -0.243D-01-0.249D-01-0.202D+00-0.222D+00 0.548D-01 0.482D+00 Coeff-Com: 0.507D+00 0.439D+00 Coeff: -0.446D-03 0.805D-02 0.612D-03 0.237D-02-0.109D-01-0.905D-02 Coeff: -0.243D-01-0.249D-01-0.202D+00-0.222D+00 0.548D-01 0.482D+00 Coeff: 0.507D+00 0.439D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=5.99D-05 DE=-5.74D-08 OVMax= 2.89D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 1.13D+00 7.65D-02 5.72D-01 6.54D-01 CP: 1.85D+00 1.95D+00 1.65D+00 2.75D+00 2.84D+00 CP: 2.44D+00 1.99D+00 1.16D+00 8.25D-01 E= -4819.80079529368 Delta-E= -0.000000005071 Rises=F Damp=F DIIS: error= 8.74D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80079529368 IErMin=15 ErrMin= 8.74D-07 ErrMax= 8.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.273D-02-0.110D-03 0.250D-02-0.125D-02-0.736D-03 Coeff-Com: -0.286D-02-0.341D-02-0.614D-01-0.835D-01-0.852D-02 0.109D+00 Coeff-Com: 0.183D+00 0.341D+00 0.523D+00 Coeff: -0.182D-03 0.273D-02-0.110D-03 0.250D-02-0.125D-02-0.736D-03 Coeff: -0.286D-02-0.341D-02-0.614D-01-0.835D-01-0.852D-02 0.109D+00 Coeff: 0.183D+00 0.341D+00 0.523D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.75D-08 MaxDP=1.90D-05 DE=-5.07D-09 OVMax= 9.34D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.13D+00 7.67D-02 5.77D-01 6.56D-01 CP: 1.86D+00 1.96D+00 1.67D+00 2.78D+00 2.89D+00 CP: 2.51D+00 2.10D+00 1.27D+00 1.16D+00 8.61D-01 E= -4819.80079529426 Delta-E= -0.000000000586 Rises=F Damp=F DIIS: error= 7.33D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80079529426 IErMin=16 ErrMin= 7.33D-07 ErrMax= 7.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 5.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-05-0.406D-03-0.636D-03 0.207D-02 0.261D-02 0.210D-02 Coeff-Com: 0.649D-02 0.632D-02 0.145D-01 0.306D-02-0.214D-01-0.767D-01 Coeff-Com: -0.161D-01 0.135D+00 0.473D+00 0.471D+00 Coeff: -0.926D-05-0.406D-03-0.636D-03 0.207D-02 0.261D-02 0.210D-02 Coeff: 0.649D-02 0.632D-02 0.145D-01 0.306D-02-0.214D-01-0.767D-01 Coeff: -0.161D-01 0.135D+00 0.473D+00 0.471D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=1.05D-05 DE=-5.86D-10 OVMax= 5.02D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.13D+00 7.70D-02 5.78D-01 6.59D-01 CP: 1.87D+00 1.97D+00 1.68D+00 2.80D+00 2.91D+00 CP: 2.53D+00 2.19D+00 1.36D+00 1.32D+00 1.27D+00 CP: 9.58D-01 E= -4819.80079529563 Delta-E= -0.000000001364 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80079529563 IErMin=17 ErrMin= 4.08D-07 ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-04-0.139D-02-0.327D-03 0.200D-03 0.268D-02 0.264D-02 Coeff-Com: 0.613D-02 0.722D-02 0.350D-01 0.327D-01-0.144D-01-0.116D+00 Coeff-Com: -0.815D-01-0.265D-01 0.188D+00 0.346D+00 0.620D+00 Coeff: 0.634D-04-0.139D-02-0.327D-03 0.200D-03 0.268D-02 0.264D-02 Coeff: 0.613D-02 0.722D-02 0.350D-01 0.327D-01-0.144D-01-0.116D+00 Coeff: -0.815D-01-0.265D-01 0.188D+00 0.346D+00 0.620D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=1.26D-05 DE=-1.36D-09 OVMax= 5.92D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 7.33D-09 CP: 1.00D+00 1.13D+00 7.70D-02 5.79D-01 6.61D-01 CP: 1.88D+00 1.98D+00 1.69D+00 2.82D+00 2.95D+00 CP: 2.57D+00 2.26D+00 1.48D+00 1.51D+00 1.58D+00 CP: 1.41D+00 1.18D+00 E= -4819.80079529505 Delta-E= 0.000000000575 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -4819.80079529563 IErMin=18 ErrMin= 2.92D-07 ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-04-0.770D-03-0.122D-03-0.531D-03 0.103D-03 0.601D-03 Coeff-Com: 0.720D-03 0.199D-02 0.157D-01 0.239D-01 0.133D-01-0.381D-01 Coeff-Com: -0.409D-01-0.108D+00-0.169D+00-0.609D-01 0.532D+00 0.830D+00 Coeff: 0.508D-04-0.770D-03-0.122D-03-0.531D-03 0.103D-03 0.601D-03 Coeff: 0.720D-03 0.199D-02 0.157D-01 0.239D-01 0.133D-01-0.381D-01 Coeff: -0.409D-01-0.108D+00-0.169D+00-0.609D-01 0.532D+00 0.830D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=6.74D-06 DE= 5.75D-10 OVMax= 2.00D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 5.52D-09 CP: 1.00D+00 1.13D+00 7.70D-02 5.80D-01 6.60D-01 CP: 1.88D+00 1.98D+00 1.69D+00 2.82D+00 2.95D+00 CP: 2.57D+00 2.32D+00 1.58D+00 1.72D+00 1.94D+00 CP: 1.86D+00 2.03D+00 1.28D+00 E= -4819.80079529579 Delta-E= -0.000000000731 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80079529579 IErMin=19 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 8.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04 0.126D-03 0.289D-03-0.127D-02-0.121D-02-0.591D-03 Coeff-Com: -0.331D-02-0.196D-02-0.659D-02-0.742D-03 0.204D-01 0.276D-01 Coeff-Com: 0.998D-02-0.731D-01-0.257D+00-0.257D+00 0.844D-01 0.711D+00 Coeff-Com: 0.749D+00 Coeff: 0.103D-04 0.126D-03 0.289D-03-0.127D-02-0.121D-02-0.591D-03 Coeff: -0.331D-02-0.196D-02-0.659D-02-0.742D-03 0.204D-01 0.276D-01 Coeff: 0.998D-02-0.731D-01-0.257D+00-0.257D+00 0.844D-01 0.711D+00 Coeff: 0.749D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=6.51D-06 DE=-7.31D-10 OVMax= 2.21D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 4.00D-09 CP: 1.00D+00 1.13D+00 7.70D-02 5.80D-01 6.61D-01 CP: 1.88D+00 1.99D+00 1.69D+00 2.83D+00 2.97D+00 CP: 2.58D+00 2.38D+00 1.69D+00 1.90D+00 2.30D+00 CP: 2.32D+00 2.67D+00 2.12D+00 1.12D+00 E= -4819.80079529568 Delta-E= 0.000000000109 Rises=F Damp=F DIIS: error= 9.49D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80079529579 IErMin=20 ErrMin= 9.49D-08 ErrMax= 9.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 4.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-05 0.360D-03 0.140D-03-0.635D-03-0.836D-03-0.863D-03 Coeff-Com: -0.269D-02-0.223D-02-0.103D-01-0.967D-02 0.124D-01 0.334D-01 Coeff-Com: 0.181D-01-0.172D-01-0.151D+00-0.180D+00-0.124D+00 0.279D+00 Coeff-Com: 0.612D+00 0.544D+00 Coeff: -0.985D-05 0.360D-03 0.140D-03-0.635D-03-0.836D-03-0.863D-03 Coeff: -0.269D-02-0.223D-02-0.103D-01-0.967D-02 0.124D-01 0.334D-01 Coeff: 0.181D-01-0.172D-01-0.151D+00-0.180D+00-0.124D+00 0.279D+00 Coeff: 0.612D+00 0.544D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.26D-06 DE= 1.09D-10 OVMax= 1.42D-05 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.80079529424 Delta-E= 0.000000001437 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.80079529579 IErMin=20 ErrMin= 6.03D-08 ErrMax= 6.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-05 0.212D-03-0.671D-04-0.187D-03-0.499D-03-0.890D-03 Coeff-Com: -0.879D-03-0.536D-02-0.656D-02 0.417D-02 0.174D-01 0.845D-02 Coeff-Com: 0.128D-01-0.395D-01-0.518D-01-0.120D+00-0.108D-01 0.245D+00 Coeff-Com: 0.394D+00 0.555D+00 Coeff: -0.957D-05 0.212D-03-0.671D-04-0.187D-03-0.499D-03-0.890D-03 Coeff: -0.879D-03-0.536D-02-0.656D-02 0.417D-02 0.174D-01 0.845D-02 Coeff: 0.128D-01-0.395D-01-0.518D-01-0.120D+00-0.108D-01 0.245D+00 Coeff: 0.394D+00 0.555D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.26D-09 MaxDP=1.15D-06 DE= 1.44D-09 OVMax= 5.30D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 6.26D-09 CP: 1.00D+00 E= -4819.80079529512 Delta-E= -0.000000000880 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -4819.80079529579 IErMin=20 ErrMin= 5.14D-08 ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 2.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-04-0.190D-04 0.118D-03-0.911D-04 0.507D-04 0.102D-03 Coeff-Com: -0.817D-03-0.163D-02-0.383D-03 0.307D-02-0.103D-02 0.155D-01 Coeff-Com: 0.774D-02 0.179D-01-0.476D-01-0.968D-01 0.150D-01 0.127D+00 Coeff-Com: 0.449D+00 0.513D+00 Coeff: 0.151D-04-0.190D-04 0.118D-03-0.911D-04 0.507D-04 0.102D-03 Coeff: -0.817D-03-0.163D-02-0.383D-03 0.307D-02-0.103D-02 0.155D-01 Coeff: 0.774D-02 0.179D-01-0.476D-01-0.968D-01 0.150D-01 0.127D+00 Coeff: 0.449D+00 0.513D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.49D-09 MaxDP=6.97D-07 DE=-8.80D-10 OVMax= 1.63D-06 SCF Done: E(RB3LYP) = -4819.80079530 A.U. after 22 cycles NFock= 22 Conv=0.25D-08 -V/T= 2.0168 KE= 4.740372157571D+03 PE=-4.867715499982D+04 EE= 2.046247614755D+04 Leave Link 502 at Tue Apr 1 04:24:28 2025, MaxMem= 4026531840 cpu: 9190.4 elap: 511.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 04:24:28 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74632 LenP2D= 215298. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 04:24:29 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 04:24:29 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 04:25:47 2025, MaxMem= 4026531840 cpu: 1409.6 elap: 78.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61298576D+01 1.54871502D+00-7.28149829D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000119769 0.000268800 -0.000144990 2 1 0.000160648 -0.000097948 -0.000074556 3 6 -0.000171341 0.000143076 -0.000361642 4 1 -0.000001609 -0.000037854 0.000104428 5 6 0.000255626 -0.000024293 0.000168670 6 1 -0.000061409 0.000037824 -0.000065653 7 1 0.000042759 -0.000078274 0.000007234 8 6 0.000036045 -0.000113257 0.000281326 9 7 0.000222987 -0.000231621 0.000315357 10 6 -0.000416233 0.000187246 -0.000217614 11 1 -0.000009538 -0.000037078 0.000017293 12 7 0.000279886 -0.000304483 0.000060178 13 6 -0.000236421 0.000098989 -0.000239670 14 1 -0.000044337 0.000012165 -0.000039412 15 6 0.000248086 0.000130078 -0.000266484 16 8 0.000082769 0.000046627 0.000015678 17 7 0.000001501 -0.000167399 0.000037123 18 1 0.000002147 0.000089810 -0.000001326 19 6 -0.000085554 0.000114954 -0.000195023 20 1 0.000054484 -0.000017955 -0.000041380 21 6 0.000200254 0.000071027 -0.000083865 22 1 0.000021708 0.000011219 0.000029134 23 1 0.000063651 -0.000024468 -0.000008083 24 16 0.000125269 0.000022627 0.000006777 25 6 0.000155550 -0.000136604 0.000157449 26 8 0.000003601 0.000129151 -0.000042970 27 7 0.000014827 0.000259060 -0.000198041 28 1 0.000041506 -0.000034460 0.000057455 29 6 -0.000154705 -0.000103910 0.000222582 30 1 0.000065462 0.000043293 -0.000073878 31 6 0.000054315 -0.000023637 0.000043715 32 1 0.000018494 0.000018852 0.000043276 33 1 -0.000049063 0.000001579 0.000005076 34 16 -0.000007105 -0.000025002 -0.000001787 35 6 0.000360382 0.000084045 -0.000073818 36 8 -0.000114701 -0.000021811 -0.000221324 37 7 0.000103083 0.000255519 -0.000032576 38 1 -0.000050265 0.000010818 -0.000053909 39 6 -0.000118723 -0.000027667 0.000150383 40 1 0.000043334 -0.000034413 0.000018668 41 6 -0.000071811 0.000071203 -0.000114630 42 1 -0.000011336 -0.000004571 0.000033251 43 1 -0.000031930 -0.000004812 -0.000017582 44 6 -0.000036469 0.000094953 -0.000054060 45 7 0.000141052 -0.000116190 0.000130550 46 6 -0.000187148 0.000057798 -0.000082513 47 1 0.000001481 -0.000000020 0.000016954 48 7 0.000203790 0.000056898 -0.000019319 49 6 -0.000126668 -0.000081024 -0.000039372 50 1 -0.000012584 0.000014900 -0.000003281 51 6 0.000086912 -0.000799656 -0.000009490 52 8 -0.000010820 0.000364707 0.000010272 53 26 0.000118456 -0.000206514 0.000341855 54 6 0.000208407 0.000060189 0.000140057 55 6 -0.000098768 0.000111251 0.000073836 56 6 -0.000060352 0.000106091 -0.000140626 57 6 -0.000015075 0.000041545 0.000051533 58 7 -0.000098121 0.000061406 0.000128837 59 6 -0.000032305 -0.000092474 -0.000125633 60 6 0.000058599 0.000163381 -0.000129036 61 6 -0.000006711 -0.000158162 0.000086415 62 6 -0.000038705 0.000100678 -0.000189117 63 6 -0.000191207 -0.000169589 0.000011086 64 6 -0.000099291 -0.000164357 0.000099280 65 6 0.000080712 -0.000272385 -0.000143865 66 6 -0.000236372 0.000374099 0.000348931 67 8 0.000116328 -0.000101769 -0.000199482 68 8 0.000121062 -0.000154155 -0.000149551 69 7 -0.000013842 0.000367567 -0.000086665 70 6 0.000254290 -0.000096912 0.000061377 71 6 -0.000176033 -0.000058736 0.000050748 72 6 0.000076020 -0.000058724 0.000011643 73 6 -0.000031054 -0.000334379 0.000023408 74 6 -0.000010588 -0.000019490 -0.000000507 75 6 -0.000128345 -0.000030181 -0.000021312 76 6 -0.000021226 0.000071692 0.000022090 77 7 -0.000120011 0.000108864 0.000044203 78 6 0.000126053 0.000109785 0.000189600 79 6 -0.000105588 -0.000017640 -0.000215208 80 6 -0.000057615 -0.000056059 0.000086535 81 6 0.000053186 -0.000099545 0.000061024 82 6 -0.000021709 0.000000080 -0.000027983 83 6 -0.000156608 0.000069390 0.000064207 84 6 -0.000009300 -0.000030541 -0.000055517 85 7 0.000126075 -0.000228412 -0.000049209 86 6 -0.000010085 0.000106423 -0.000115671 87 6 0.000011293 -0.000019082 -0.000078797 88 6 0.000110083 -0.000089408 0.000223654 89 6 -0.000228669 0.000160431 -0.000023646 90 6 -0.000016028 0.000021312 0.000029251 91 6 0.000008245 0.000014627 -0.000162035 92 6 -0.000633608 0.000766055 0.000095561 93 6 0.001164032 -0.002067341 -0.000394390 94 8 -0.000209699 0.000350179 0.000081587 95 8 -0.000373337 0.000899969 0.000273002 96 1 0.000005600 0.000003018 0.000021642 97 1 0.000015569 0.000001111 -0.000019414 98 1 -0.000009856 0.000006553 -0.000013947 99 1 -0.000036225 -0.000023336 0.000018008 100 1 0.000036966 -0.000045047 0.000054317 101 1 0.000065852 -0.000010794 0.000037468 102 1 0.000000595 -0.000008518 0.000011165 103 1 -0.000002566 -0.000000357 -0.000018594 104 1 0.000013682 0.000014896 0.000002045 105 1 0.000048953 0.000062027 0.000012388 106 1 -0.000010004 0.000085445 0.000047237 107 1 0.000013132 0.000093044 -0.000016025 108 1 0.000009888 -0.000105448 -0.000024349 109 1 0.000127232 -0.000051916 0.000010791 110 1 0.000002528 -0.000008330 0.000016253 111 1 -0.000043415 0.000066325 0.000006089 112 1 -0.000000273 0.000010640 -0.000008626 113 1 0.000016968 -0.000033082 0.000006220 114 1 0.000002931 -0.000011981 0.000002152 115 1 0.000007385 0.000010507 0.000014869 116 1 -0.000011164 0.000157413 -0.000041941 117 1 0.000096776 0.000010683 0.000061852 118 1 -0.000030338 0.000079722 -0.000001480 119 1 -0.000040293 0.000030410 -0.000042455 120 1 0.000045665 0.000041804 0.000024448 121 1 -0.000053948 0.000041226 -0.000005785 122 1 -0.000027469 0.000017282 -0.000005400 123 1 -0.000004365 -0.000016261 -0.000010576 124 1 0.000036507 0.000002992 -0.000015430 125 1 -0.000033175 -0.000030850 -0.000039602 126 1 -0.000054483 -0.000056178 -0.000013872 127 1 -0.000029355 -0.000001474 0.000015885 128 6 0.000387699 0.000176498 -0.000040663 129 8 -0.000226375 -0.000165576 0.000126232 130 6 0.000350547 0.000206407 -0.000042263 131 1 -0.000087657 -0.000167769 0.000091185 132 1 -0.000241294 0.000038823 -0.000009636 133 1 -0.000024201 -0.000026176 -0.000037324 134 7 -0.000736100 0.000078419 -0.000096060 135 1 0.000155177 -0.000069499 0.000198928 136 1 0.000156240 -0.000141424 0.000150915 137 6 -0.000213052 -0.000121747 -0.000030254 138 8 0.000013201 0.000002903 0.000033434 139 6 0.000006619 -0.000007744 0.000022264 140 1 0.000024566 0.000049853 -0.000046768 141 1 -0.000009254 -0.000004859 0.000000536 142 1 0.000021208 0.000042006 0.000046677 143 7 -0.000205066 0.000205906 -0.000117955 144 1 0.000075727 -0.000169450 0.000145649 145 1 0.000003506 -0.000086545 -0.000008472 146 6 0.000106252 0.000188512 -0.000162985 147 8 -0.000025127 -0.000135481 0.000021936 148 6 0.000026026 -0.000138150 0.000174427 149 1 0.000006750 0.000100983 -0.000032419 150 1 -0.000010843 0.000005150 -0.000070989 151 1 -0.000006528 -0.000022879 0.000003686 152 7 -0.000106516 0.000070757 0.000125283 153 1 0.000021266 0.000082858 -0.000009152 154 1 -0.000016734 -0.000011271 0.000032409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067341 RMS 0.000180937 Leave Link 716 at Tue Apr 1 04:25:47 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960662 RMS 0.000123701 Search for a local minimum. Step number 29 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12370D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -7.60D-05 DEPred=-7.50D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 6.7676D-01 3.5720D-01 Trust test= 1.01D+00 RLast= 1.19D-01 DXMaxT set to 4.02D-01 ITU= 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 ITU= -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00035 0.00107 0.00220 0.00249 0.00251 Eigenvalues --- 0.00265 0.00274 0.00281 0.00319 0.00329 Eigenvalues --- 0.00410 0.00422 0.00475 0.00495 0.00526 Eigenvalues --- 0.00531 0.00579 0.00644 0.00701 0.00728 Eigenvalues --- 0.00751 0.00779 0.00786 0.00800 0.00834 Eigenvalues --- 0.00924 0.00953 0.00962 0.01046 0.01071 Eigenvalues --- 0.01097 0.01123 0.01203 0.01228 0.01289 Eigenvalues --- 0.01300 0.01314 0.01346 0.01370 0.01374 Eigenvalues --- 0.01411 0.01416 0.01423 0.01432 0.01477 Eigenvalues --- 0.01489 0.01494 0.01553 0.01565 0.01599 Eigenvalues --- 0.01605 0.01650 0.01694 0.01716 0.01735 Eigenvalues --- 0.01804 0.01825 0.01885 0.01891 0.01897 Eigenvalues --- 0.01923 0.01937 0.01946 0.01959 0.01991 Eigenvalues --- 0.02008 0.02018 0.02028 0.02038 0.02054 Eigenvalues --- 0.02069 0.02075 0.02100 0.02137 0.02164 Eigenvalues --- 0.02174 0.02178 0.02190 0.02201 0.02212 Eigenvalues --- 0.02225 0.02258 0.02285 0.02375 0.02393 Eigenvalues --- 0.02424 0.02552 0.02612 0.02656 0.02778 Eigenvalues --- 0.02892 0.02983 0.03023 0.03175 0.03364 Eigenvalues --- 0.03637 0.03690 0.03808 0.03828 0.03936 Eigenvalues --- 0.04204 0.04220 0.04392 0.04432 0.04585 Eigenvalues --- 0.04678 0.04753 0.04794 0.04863 0.04991 Eigenvalues --- 0.05033 0.05107 0.05180 0.05316 0.05365 Eigenvalues --- 0.05376 0.05413 0.05433 0.05439 0.05486 Eigenvalues --- 0.05568 0.05610 0.05649 0.05658 0.05707 Eigenvalues --- 0.05746 0.05836 0.05919 0.06009 0.06146 Eigenvalues --- 0.06201 0.06319 0.06533 0.06618 0.06812 Eigenvalues --- 0.06847 0.06928 0.07022 0.07085 0.07108 Eigenvalues --- 0.07111 0.07145 0.07192 0.07196 0.07201 Eigenvalues --- 0.07223 0.07314 0.07364 0.07384 0.07418 Eigenvalues --- 0.07539 0.07619 0.07946 0.08562 0.09225 Eigenvalues --- 0.09414 0.09475 0.09550 0.09562 0.09610 Eigenvalues --- 0.09740 0.09898 0.10120 0.11068 0.11220 Eigenvalues --- 0.11413 0.11710 0.12069 0.12447 0.12848 Eigenvalues --- 0.12999 0.13024 0.13251 0.13288 0.13415 Eigenvalues --- 0.13744 0.13992 0.14296 0.14589 0.15090 Eigenvalues --- 0.15647 0.15678 0.15753 0.15865 0.15919 Eigenvalues --- 0.15959 0.15975 0.15980 0.15982 0.15991 Eigenvalues --- 0.15996 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16005 0.16008 0.16010 0.16014 Eigenvalues --- 0.16020 0.16024 0.16035 0.16050 0.16071 Eigenvalues --- 0.16097 0.16151 0.16152 0.16357 0.16544 Eigenvalues --- 0.16932 0.17224 0.17514 0.17712 0.18065 Eigenvalues --- 0.18140 0.18971 0.19168 0.19280 0.19392 Eigenvalues --- 0.19456 0.19756 0.20013 0.20215 0.20591 Eigenvalues --- 0.20887 0.21166 0.21404 0.21609 0.21796 Eigenvalues --- 0.21946 0.22114 0.22526 0.22699 0.22781 Eigenvalues --- 0.22881 0.22925 0.23049 0.23211 0.23376 Eigenvalues --- 0.23608 0.23693 0.23721 0.23758 0.23810 Eigenvalues --- 0.23838 0.23870 0.24011 0.24050 0.24375 Eigenvalues --- 0.24402 0.24441 0.24612 0.24753 0.24871 Eigenvalues --- 0.24891 0.24907 0.24936 0.24948 0.24962 Eigenvalues --- 0.24971 0.24981 0.24984 0.24992 0.24996 Eigenvalues --- 0.24996 0.24997 0.24999 0.25006 0.25013 Eigenvalues --- 0.25036 0.25042 0.25105 0.25158 0.25180 Eigenvalues --- 0.25750 0.25863 0.26251 0.26409 0.26527 Eigenvalues --- 0.26844 0.27244 0.27709 0.27912 0.28179 Eigenvalues --- 0.28397 0.28521 0.28644 0.28712 0.28912 Eigenvalues --- 0.29019 0.29168 0.29771 0.30313 0.30502 Eigenvalues --- 0.30584 0.30844 0.31411 0.31642 0.31818 Eigenvalues --- 0.32291 0.32428 0.32469 0.32545 0.32636 Eigenvalues --- 0.32761 0.33007 0.33077 0.33338 0.33866 Eigenvalues --- 0.33878 0.33905 0.33909 0.33934 0.33944 Eigenvalues --- 0.33961 0.33980 0.33983 0.33993 0.34001 Eigenvalues --- 0.34052 0.34071 0.34113 0.34132 0.34148 Eigenvalues --- 0.34182 0.34190 0.34194 0.34195 0.34208 Eigenvalues --- 0.34217 0.34230 0.34268 0.34275 0.34280 Eigenvalues --- 0.34288 0.34299 0.34323 0.34331 0.34375 Eigenvalues --- 0.34389 0.34412 0.34417 0.34424 0.34440 Eigenvalues --- 0.34461 0.34471 0.34484 0.34489 0.34500 Eigenvalues --- 0.34514 0.34517 0.34528 0.34531 0.34567 Eigenvalues --- 0.34601 0.34613 0.34626 0.34764 0.34841 Eigenvalues --- 0.34899 0.35517 0.35547 0.35644 0.35721 Eigenvalues --- 0.35755 0.36058 0.36103 0.36123 0.36197 Eigenvalues --- 0.36270 0.36395 0.36491 0.36746 0.37406 Eigenvalues --- 0.37701 0.38339 0.38716 0.38834 0.39534 Eigenvalues --- 0.39583 0.39776 0.40881 0.41882 0.42295 Eigenvalues --- 0.42748 0.42944 0.43170 0.44404 0.44674 Eigenvalues --- 0.44852 0.44949 0.45147 0.45304 0.45369 Eigenvalues --- 0.45460 0.45638 0.45818 0.45963 0.46034 Eigenvalues --- 0.46184 0.46257 0.46542 0.47354 0.47540 Eigenvalues --- 0.47978 0.48480 0.48635 0.48855 0.48958 Eigenvalues --- 0.49022 0.49766 0.50231 0.50594 0.50877 Eigenvalues --- 0.51280 0.51571 0.51730 0.52173 0.53057 Eigenvalues --- 0.53195 0.54222 0.55526 0.57239 0.60703 Eigenvalues --- 0.61145 0.62012 0.76784 0.79292 0.80998 Eigenvalues --- 0.83099 0.90322 0.91048 0.91427 0.92201 Eigenvalues --- 0.93067 0.93579 0.93723 1.01090 1.42815 Eigenvalues --- 4.06473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.10156234D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.60D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1294628899D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 8.40D-05 Info= 0 Equed=N FErr= 5.74D-13 BErr= 7.65D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.67627 -0.81522 -0.25726 -0.60032 -0.07664 RFO-DIIS coefs: 0.15517 -0.05170 0.00697 0.02955 -0.06680 Iteration 1 RMS(Cart)= 0.01949275 RMS(Int)= 0.00082475 Iteration 2 RMS(Cart)= 0.00085804 RMS(Int)= 0.00003148 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00003145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003145 ITry= 1 IFail=0 DXMaxC= 2.85D-01 DCOld= 1.00D+10 DXMaxT= 4.02D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94366 0.00016 -0.00099 0.00024 -0.00075 1.94291 R2 2.77018 0.00005 -0.00064 0.00039 -0.00025 2.76993 R3 2.59476 -0.00016 0.00240 -0.00065 0.00175 2.59651 R4 2.06889 0.00002 -0.00055 0.00023 -0.00032 2.06857 R5 2.94592 0.00052 -0.00003 0.00083 0.00080 2.94672 R6 2.89944 0.00000 -0.00033 0.00010 -0.00023 2.89921 R7 2.07609 -0.00005 0.00033 -0.00018 0.00015 2.07624 R8 2.06719 -0.00003 -0.00016 -0.00003 -0.00018 2.06701 R9 2.82873 0.00031 -0.00105 0.00068 -0.00037 2.82836 R10 2.62198 -0.00001 -0.00100 0.00017 -0.00084 2.62115 R11 2.60751 0.00011 -0.00013 0.00029 0.00016 2.60767 R12 2.50810 0.00004 0.00001 0.00000 0.00001 2.50811 R13 2.03918 0.00002 -0.00010 0.00004 -0.00006 2.03912 R14 2.58791 -0.00012 0.00037 -0.00019 0.00018 2.58809 R15 2.59455 0.00006 0.00015 -0.00002 0.00013 2.59468 R16 3.74706 -0.00003 -0.00093 -0.00014 -0.00107 3.74599 R17 2.03781 -0.00001 -0.00006 0.00004 -0.00002 2.03779 R18 2.31518 0.00002 0.00012 -0.00006 0.00006 2.31524 R19 2.58641 -0.00049 -0.00062 -0.00043 -0.00105 2.58536 R20 1.91521 -0.00001 0.00046 -0.00017 0.00030 1.91551 R21 2.76203 0.00012 -0.00055 0.00046 -0.00008 2.76194 R22 2.59798 0.00010 -0.00038 0.00024 -0.00014 2.59784 R23 2.06839 0.00001 -0.00015 0.00010 -0.00004 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1.08485 D443 -3.05017 0.00000 -0.02800 -0.00003 -0.02803 -3.07820 D444 -0.92189 0.00000 -0.02877 0.00014 -0.02863 -0.95052 D445 -1.63240 0.00007 0.03828 0.00664 0.04492 -1.58748 D446 0.47125 0.00009 0.03903 0.00611 0.04514 0.51639 D447 2.58710 0.00003 0.03535 0.00634 0.04169 2.62879 D448 1.49363 -0.00000 0.04533 -0.00088 0.04445 1.53808 D449 -2.68591 0.00002 0.04608 -0.00141 0.04467 -2.64124 D450 -0.57005 -0.00003 0.04240 -0.00119 0.04121 -0.52884 Item Value Threshold Converged? Maximum Force 0.000961 0.002500 YES RMS Force 0.000124 0.001667 YES Maximum Displacement 0.285396 0.010000 NO RMS Displacement 0.019490 0.006667 NO Predicted change in Energy=-1.043077D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 04:25:48 2025, MaxMem= 4026531840 cpu: 7.1 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.449525 6.383083 18.180975 2 1 0 21.879335 5.449095 18.178602 3 6 0 21.307444 6.948653 19.525766 4 1 0 20.242113 7.063740 19.749502 5 6 0 21.949073 5.985277 20.570635 6 1 0 23.041705 6.048782 20.474376 7 1 0 21.684422 6.360177 21.563527 8 6 0 21.508101 4.569089 20.370442 9 7 0 21.996835 3.840564 19.296058 10 6 0 21.323913 2.697624 19.345260 11 1 0 21.475491 1.885324 18.651321 12 7 0 20.431461 2.615629 20.380876 13 6 0 20.558469 3.817714 21.032118 14 1 0 19.968714 4.058919 21.902091 15 6 0 21.918990 8.347278 19.679455 16 8 0 21.667660 9.053051 20.648870 17 7 0 13.077306 2.983459 26.365705 18 1 0 13.565154 2.861850 27.245870 19 6 0 13.905578 2.823891 25.172115 20 1 0 14.186724 3.802132 24.769640 21 6 0 15.165026 2.011882 25.531852 22 1 0 14.871196 1.054522 25.975580 23 1 0 15.732788 1.789654 24.624474 24 16 0 16.295710 2.833617 26.719241 25 6 0 13.189678 2.095071 24.017598 26 8 0 13.513238 2.364736 22.858015 27 7 0 12.240275 3.603531 20.095205 28 1 0 13.019362 4.207938 20.317143 29 6 0 12.335981 2.784421 18.901526 30 1 0 11.481917 2.994551 18.249668 31 6 0 13.660551 3.040652 18.159316 32 1 0 14.499617 2.722973 18.785839 33 1 0 13.664640 2.436758 17.248458 34 16 0 13.905329 4.822126 17.755027 35 6 0 12.251990 1.272523 19.198033 36 8 0 11.756240 0.505554 18.363055 37 7 0 12.814865 0.862328 20.356507 38 1 0 13.071336 1.538918 21.077557 39 6 0 12.844132 -0.555370 20.721680 40 1 0 12.979949 -1.118628 19.794660 41 6 0 13.998098 -0.889736 21.684173 42 1 0 13.875478 -0.323744 22.610834 43 1 0 13.892825 -1.951362 21.944146 44 6 0 15.358111 -0.644085 21.107540 45 7 0 15.895576 -1.460795 20.129410 46 6 0 17.090583 -0.944794 19.905774 47 1 0 17.803462 -1.357528 19.207573 48 7 0 17.395973 0.155379 20.688603 49 6 0 16.272702 0.341385 21.444038 50 1 0 16.179817 1.151337 22.149100 51 6 0 11.461450 -0.887364 21.318071 52 8 0 11.212736 -0.860508 22.528232 53 26 0 19.014312 1.253372 20.636660 54 6 0 20.760232 -1.044634 18.812936 55 6 0 20.281869 0.028398 23.506215 56 6 0 17.267116 3.643266 22.421591 57 6 0 17.686885 2.520363 17.735493 58 7 0 20.256683 -0.181048 21.063225 59 6 0 20.909050 -1.041491 20.189288 60 6 0 21.754161 -1.981236 20.913925 61 6 0 21.601303 -1.683117 22.243061 62 6 0 20.677531 -0.563835 22.320541 63 6 0 22.229229 -2.368875 23.417013 64 6 0 22.618271 -3.031343 20.279589 65 6 0 24.050335 -2.550147 19.918337 66 6 0 25.110256 -2.749265 21.026833 67 8 0 26.219595 -2.186129 20.831418 68 8 0 24.849111 -3.478908 22.023226 69 7 0 18.806824 1.748817 22.597931 70 6 0 19.411388 1.109890 23.640727 71 6 0 19.036176 1.701627 24.905462 72 6 0 18.175970 2.734857 24.604472 73 6 0 18.044780 2.747872 23.152858 74 6 0 19.526664 1.231977 26.244788 75 6 0 17.491842 3.692276 25.535360 76 6 0 18.444816 4.527005 26.403349 77 7 0 17.727169 2.811894 20.164074 78 6 0 17.121202 3.671955 21.036320 79 6 0 16.291053 4.623934 20.328151 80 6 0 16.417116 4.321116 18.990119 81 6 0 17.314454 3.172699 18.920420 82 6 0 15.463057 5.687120 20.991876 83 6 0 15.784478 4.979649 17.798535 84 6 0 16.100825 6.477155 17.652652 85 7 0 19.172376 0.798687 18.657579 86 6 0 18.529546 1.430976 17.613036 87 6 0 18.893279 0.810978 16.347097 88 6 0 19.774586 -0.193271 16.640266 89 6 0 19.928273 -0.175474 18.096171 90 6 0 18.369616 1.229969 15.005622 91 6 0 20.465268 -1.172964 15.741519 92 6 0 19.891065 -2.617496 15.822580 93 6 0 20.994946 -3.699885 16.119551 94 8 0 21.900172 -3.343255 16.918447 95 8 0 20.810353 -4.795797 15.543197 96 1 0 17.281494 1.097444 14.933233 97 1 0 18.579488 2.287459 14.793573 98 1 0 18.825058 0.636612 14.207280 99 1 0 14.926731 5.281929 21.859859 100 1 0 16.078604 6.523210 21.352209 101 1 0 14.720097 6.098476 20.303334 102 1 0 19.607250 0.139561 26.277262 103 1 0 20.523432 1.632714 26.477828 104 1 0 18.845295 1.531679 27.045281 105 1 0 22.502442 -1.653602 24.202855 106 1 0 21.538093 -3.097370 23.868380 107 1 0 23.138804 -2.897198 23.105394 108 1 0 19.174237 -2.691755 16.651933 109 1 0 19.345374 -2.881896 14.911415 110 1 0 15.750127 7.051066 18.514898 111 1 0 17.182344 6.627353 17.563209 112 1 0 15.622722 6.885707 16.754205 113 1 0 19.053642 3.897761 27.058591 114 1 0 19.123826 5.087595 25.751925 115 1 0 17.889704 5.240004 27.023794 116 1 0 24.388788 -3.114412 19.039802 117 1 0 24.052735 -1.496851 19.616582 118 1 0 20.419997 -0.813850 14.706107 119 1 0 21.523372 -1.237216 16.017421 120 1 0 22.726215 -3.877171 20.965316 121 1 0 22.146969 -3.399905 19.360840 122 1 0 17.267929 2.897999 16.809401 123 1 0 16.715233 4.395075 22.974638 124 1 0 20.698769 -0.388090 24.415961 125 1 0 21.308603 -1.793176 18.237920 126 1 0 16.132112 4.483963 16.890154 127 1 0 16.873369 4.385211 24.960003 128 6 0 20.453932 6.581597 17.255069 129 8 0 19.627709 7.486746 17.345831 130 6 0 20.447166 5.574445 16.113974 131 1 0 21.460461 5.314147 15.789979 132 1 0 19.966722 4.649185 16.456388 133 1 0 19.879851 5.981929 15.274772 134 7 0 22.817259 8.699810 18.709626 135 1 0 22.816134 8.173038 17.846998 136 1 0 23.131041 9.659847 18.698380 137 6 0 12.012049 3.852406 26.366420 138 8 0 11.563127 4.346608 25.341556 139 6 0 11.389828 4.124653 27.730084 140 1 0 10.361576 3.747968 27.730611 141 1 0 11.933232 3.667221 28.562848 142 1 0 11.341172 5.206808 27.883504 143 7 0 12.324640 1.125767 24.370393 144 1 0 11.911805 0.495489 23.673839 145 1 0 12.094524 0.998173 25.344726 146 6 0 11.048490 3.774774 20.744840 147 8 0 10.043052 3.144384 20.428710 148 6 0 11.067549 4.775859 21.887655 149 1 0 11.303999 4.275322 22.832380 150 1 0 11.805589 5.571477 21.736891 151 1 0 10.072257 5.218324 21.975703 152 7 0 10.525547 -1.195353 20.380671 153 1 0 10.720977 -0.879627 19.429435 154 1 0 9.562154 -1.170223 20.692437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243230 0.0160454 0.0153220 Leave Link 202 at Tue Apr 1 04:25:48 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18655.6869048619 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 04:25:48 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74648 LenP2D= 215342. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1289 1295 1303 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 04:25:51 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 04:25:51 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.005126 0.007726 -0.003535 Rot= 1.000000 -0.000111 0.000030 -0.000032 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92643661265 Leave Link 401 at Tue Apr 1 04:26:02 2025, MaxMem= 4026531840 cpu: 187.5 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.79544917684 DIIS: error= 2.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.79544917684 IErMin= 1 ErrMin= 2.78D-03 ErrMax= 2.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-03 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 GapD= 0.933 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.54D-05 MaxDP=1.30D-02 OVMax= 1.61D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.54D-05 CP: 1.00D+00 E= -4819.80077657013 Delta-E= -0.005327393286 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80077657013 IErMin= 2 ErrMin= 2.41D-04 ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 Coeff-Com: -0.789D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.787D-01 0.108D+01 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=4.62D-03 DE=-5.33D-03 OVMax= 1.33D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 1.09D+00 E= -4819.80053559271 Delta-E= 0.000240977417 Rises=F Damp=F DIIS: error= 7.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80077657013 IErMin= 2 ErrMin= 2.41D-04 ErrMax= 7.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-04 BMatP= 4.05D-05 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 Coeff-Com: -0.712D-01 0.918D+00 0.153D+00 Coeff-En: 0.000D+00 0.847D+00 0.153D+00 Coeff: -0.191D-01 0.866D+00 0.153D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=4.70D-05 MaxDP=1.49D-02 DE= 2.41D-04 OVMax= 4.94D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 1.00D+00 1.11D+00 -1.09D+00 E= -4819.79913007301 Delta-E= 0.001405519703 Rises=F Damp=F DIIS: error= 2.03D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80077657013 IErMin= 2 ErrMin= 2.41D-04 ErrMax= 2.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-03 BMatP= 4.05D-05 IDIUse=3 WtCom= 1.82D-01 WtEn= 8.18D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.556D-01 0.661D+00 0.290D+00 0.104D+00 Coeff-En: 0.000D+00 0.541D+00 0.345D+00 0.114D+00 Coeff: -0.101D-01 0.563D+00 0.335D+00 0.113D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=8.60D-03 DE= 1.41D-03 OVMax= 4.00D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 1.12D+00 1.14D-01 1.36D-01 E= -4819.80080004816 Delta-E= -0.001669975150 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4819.80080004816 IErMin= 2 ErrMin= 2.41D-04 ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-05 BMatP= 4.05D-05 IDIUse=3 WtCom= 3.58D-01 WtEn= 6.42D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.383D-01 0.434D+00 0.300D+00 0.799D-01 0.225D+00 Coeff-En: 0.000D+00 0.000D+00 0.284D+00 0.355D-01 0.681D+00 Coeff: -0.137D-01 0.156D+00 0.289D+00 0.514D-01 0.517D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=5.41D-03 DE=-1.67D-03 OVMax= 2.58D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 1.12D+00 -1.24D-01 6.19D-01 -1.58D-01 E= -4819.80042015106 Delta-E= 0.000379897101 Rises=F Damp=F DIIS: error= 7.49D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4819.80080004816 IErMin= 2 ErrMin= 2.41D-04 ErrMax= 7.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 4.05D-05 IDIUse=3 WtCom= 3.58D-01 WtEn= 6.42D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.206D-01 0.216D+00 0.276D+00 0.416D-01 0.398D+00 0.889D-01 Coeff-En: 0.000D+00 0.000D+00 0.228D+00 0.000D+00 0.646D+00 0.126D+00 Coeff: -0.737D-02 0.773D-01 0.246D+00 0.149D-01 0.557D+00 0.112D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=4.63D-03 DE= 3.80D-04 OVMax= 2.44D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 6.18D-06 CP: 1.00D+00 1.13D+00 2.91D-01 2.30D-01 6.99D-01 CP: 7.67D-02 E= -4819.80083750080 Delta-E= -0.000417349744 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80083750080 IErMin= 7 ErrMin= 1.84D-04 ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 4.05D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 EnCoef did 8 forward-backward iterations Coeff-Com: -0.940D-02 0.825D-01 0.200D+00 0.175D-01 0.438D+00 0.897D-01 Coeff-Com: 0.182D+00 Coeff-En: 0.000D+00 0.000D+00 0.574D-02 0.000D+00 0.329D+00 0.745D-02 Coeff-En: 0.657D+00 Coeff: -0.938D-02 0.824D-01 0.199D+00 0.175D-01 0.437D+00 0.896D-01 Coeff: 0.183D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.48D-06 MaxDP=1.21D-03 DE=-4.17D-04 OVMax= 6.63D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 1.13D+00 3.74D-01 1.98D-01 8.31D-01 CP: 2.49D-01 1.96D-01 E= -4819.80085811635 Delta-E= -0.000020615549 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80085811635 IErMin= 8 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 2.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02 0.779D-02 0.117D+00 0.136D-01 0.306D+00 0.533D-01 Coeff-Com: 0.205D+00 0.299D+00 Coeff: -0.240D-02 0.779D-02 0.117D+00 0.136D-01 0.306D+00 0.533D-01 Coeff: 0.205D+00 0.299D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=3.10D-04 DE=-2.06D-05 OVMax= 2.05D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 8.85D-07 CP: 1.00D+00 1.14D+00 3.02D-01 2.37D-01 9.43D-01 CP: 2.39D-01 3.87D-01 7.03D-01 E= -4819.80086110803 Delta-E= -0.000002991681 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80086110803 IErMin= 9 ErrMin= 2.82D-05 ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-07 BMatP= 2.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-03-0.187D-01 0.419D-01 0.718D-02 0.101D+00 0.317D-02 Coeff-Com: 0.138D+00 0.228D+00 0.499D+00 Coeff: 0.883D-03-0.187D-01 0.419D-01 0.718D-02 0.101D+00 0.317D-02 Coeff: 0.138D+00 0.228D+00 0.499D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=3.73D-04 DE=-2.99D-06 OVMax= 1.75D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 4.70D-07 CP: 1.00D+00 1.14D+00 3.44D-01 2.38D-01 1.05D+00 CP: 2.64D-01 4.63D-01 1.01D+00 9.52D-01 E= -4819.80086214630 Delta-E= -0.000001038265 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80086214630 IErMin= 9 ErrMin= 2.82D-05 ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 6.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-02-0.191D-01-0.449D-02 0.582D-02-0.450D-01-0.277D-01 Coeff-Com: 0.626D-01 0.622D-01 0.464D+00 0.500D+00 Coeff: 0.168D-02-0.191D-01-0.449D-02 0.582D-02-0.450D-01-0.277D-01 Coeff: 0.626D-01 0.622D-01 0.464D+00 0.500D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=3.51D-04 DE=-1.04D-06 OVMax= 1.68D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.14D+00 3.56D-01 2.54D-01 1.15D+00 CP: 2.89D-01 5.42D-01 1.21D+00 1.39D+00 9.51D-01 E= -4819.80086263894 Delta-E= -0.000000492641 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80086263894 IErMin=11 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-03-0.254D-02-0.193D-01 0.554D-02-0.982D-01-0.320D-01 Coeff-Com: -0.366D-02-0.108D+00 0.850D-01 0.301D+00 0.871D+00 Coeff: 0.656D-03-0.254D-02-0.193D-01 0.554D-02-0.982D-01-0.320D-01 Coeff: -0.366D-02-0.108D+00 0.850D-01 0.301D+00 0.871D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=4.46D-04 DE=-4.93D-07 OVMax= 2.13D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.15D+00 3.76D-01 2.67D-01 1.28D+00 CP: 3.18D-01 6.48D-01 1.47D+00 1.81D+00 1.48D+00 CP: 9.82D-01 E= -4819.80086297735 Delta-E= -0.000000338416 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80086297735 IErMin=12 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03 0.735D-02-0.164D-01 0.471D-02-0.811D-01-0.212D-01 Coeff-Com: -0.279D-01-0.150D+00-0.142D+00 0.194D-01 0.903D+00 0.505D+00 Coeff: -0.192D-03 0.735D-02-0.164D-01 0.471D-02-0.811D-01-0.212D-01 Coeff: -0.279D-01-0.150D+00-0.142D+00 0.194D-01 0.903D+00 0.505D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.98D-04 DE=-3.38D-07 OVMax= 1.42D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.15D+00 3.85D-01 2.81D-01 1.36D+00 CP: 3.42D-01 7.10D-01 1.67D+00 2.09D+00 1.72D+00 CP: 1.56D+00 5.62D-01 E= -4819.80086308835 Delta-E= -0.000000110995 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80086308835 IErMin=13 ErrMin= 4.57D-06 ErrMax= 4.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 4.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-03 0.704D-02-0.820D-02 0.291D-02-0.418D-01-0.104D-01 Coeff-Com: -0.183D-01-0.104D+00-0.141D+00-0.790D-01 0.543D+00 0.417D+00 Coeff-Com: 0.434D+00 Coeff: -0.351D-03 0.704D-02-0.820D-02 0.291D-02-0.418D-01-0.104D-01 Coeff: -0.183D-01-0.104D+00-0.141D+00-0.790D-01 0.543D+00 0.417D+00 Coeff: 0.434D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=9.83D-05 DE=-1.11D-07 OVMax= 4.70D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 6.84D-08 CP: 1.00D+00 1.15D+00 3.89D-01 2.84D-01 1.39D+00 CP: 3.47D-01 7.36D-01 1.72D+00 2.20D+00 1.82D+00 CP: 1.68D+00 8.62D-01 7.01D-01 E= -4819.80086310417 Delta-E= -0.000000015825 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80086310417 IErMin=14 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.381D-02-0.276D-02 0.152D-02-0.154D-01-0.434D-02 Coeff-Com: -0.529D-02-0.499D-01-0.712D-01-0.610D-01 0.245D+00 0.210D+00 Coeff-Com: 0.338D+00 0.412D+00 Coeff: -0.224D-03 0.381D-02-0.276D-02 0.152D-02-0.154D-01-0.434D-02 Coeff: -0.529D-02-0.499D-01-0.712D-01-0.610D-01 0.245D+00 0.210D+00 Coeff: 0.338D+00 0.412D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=9.52D-06 DE=-1.58D-08 OVMax= 3.21D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.09D-08 CP: 1.00D+00 1.15D+00 3.88D-01 2.84D-01 1.39D+00 CP: 3.47D-01 7.38D-01 1.72D+00 2.21D+00 1.83D+00 CP: 1.70D+00 8.86D-01 9.00D-01 8.46D-01 E= -4819.80086310674 Delta-E= -0.000000002561 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80086310674 IErMin=15 ErrMin= 3.84D-07 ErrMax= 3.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-04 0.588D-03 0.481D-03 0.149D-03 0.131D-02-0.364D-03 Coeff-Com: 0.279D-02-0.636D-02-0.632D-02-0.196D-01 0.232D-01 0.206D-01 Coeff-Com: 0.121D+00 0.269D+00 0.593D+00 Coeff: -0.523D-04 0.588D-03 0.481D-03 0.149D-03 0.131D-02-0.364D-03 Coeff: 0.279D-02-0.636D-02-0.632D-02-0.196D-01 0.232D-01 0.206D-01 Coeff: 0.121D+00 0.269D+00 0.593D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=9.16D-06 DE=-2.56D-09 OVMax= 2.73D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 1.15D+00 3.88D-01 2.84D-01 1.39D+00 CP: 3.46D-01 7.38D-01 1.71D+00 2.20D+00 1.83D+00 CP: 1.72D+00 9.32D-01 1.02D+00 1.15D+00 1.13D+00 E= -4819.80086310615 Delta-E= 0.000000000582 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4819.80086310674 IErMin=15 ErrMin= 3.84D-07 ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-04-0.879D-03 0.147D-02-0.597D-03 0.706D-02 0.141D-02 Coeff-Com: 0.431D-02 0.127D-01 0.205D-01 0.444D-02-0.741D-01-0.665D-01 Coeff-Com: -0.110D-01 0.659D-01 0.505D+00 0.531D+00 Coeff: 0.351D-04-0.879D-03 0.147D-02-0.597D-03 0.706D-02 0.141D-02 Coeff: 0.431D-02 0.127D-01 0.205D-01 0.444D-02-0.741D-01-0.665D-01 Coeff: -0.110D-01 0.659D-01 0.505D+00 0.531D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=9.75D-06 DE= 5.82D-10 OVMax= 2.31D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.15D+00 3.88D-01 2.84D-01 1.39D+00 CP: 3.46D-01 7.39D-01 1.72D+00 2.21D+00 1.83D+00 CP: 1.73D+00 9.87D-01 1.14D+00 1.36D+00 1.69D+00 CP: 9.99D-01 E= -4819.80086310755 Delta-E= -0.000000001397 Rises=F Damp=F DIIS: error= 5.18D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80086310755 IErMin=15 ErrMin= 3.84D-07 ErrMax= 5.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 2.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-04-0.101D-02 0.106D-02-0.747D-03 0.492D-02 0.139D-02 Coeff-Com: 0.171D-02 0.133D-01 0.193D-01 0.156D-01-0.704D-01-0.688D-01 Coeff-Com: -0.660D-01-0.113D+00 0.556D-01 0.445D+00 0.762D+00 Coeff: 0.558D-04-0.101D-02 0.106D-02-0.747D-03 0.492D-02 0.139D-02 Coeff: 0.171D-02 0.133D-01 0.193D-01 0.156D-01-0.704D-01-0.688D-01 Coeff: -0.660D-01-0.113D+00 0.556D-01 0.445D+00 0.762D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=1.17D-05 DE=-1.40D-09 OVMax= 2.86D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 8.99D-09 CP: 1.00D+00 1.15D+00 3.88D-01 2.84D-01 1.39D+00 CP: 3.46D-01 7.40D-01 1.72D+00 2.21D+00 1.84D+00 CP: 1.75D+00 1.04D+00 1.30D+00 1.64D+00 2.21D+00 CP: 1.63D+00 1.28D+00 E= -4819.80086310801 Delta-E= -0.000000000458 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.80086310801 IErMin=18 ErrMin= 3.54D-07 ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-04-0.405D-03 0.249D-03-0.435D-03 0.328D-03 0.602D-03 Coeff-Com: -0.131D-02 0.545D-02 0.539D-02 0.130D-01-0.202D-01-0.262D-01 Coeff-Com: -0.486D-01-0.145D+00-0.262D+00 0.957D-01 0.702D+00 0.682D+00 Coeff: 0.308D-04-0.405D-03 0.249D-03-0.435D-03 0.328D-03 0.602D-03 Coeff: -0.131D-02 0.545D-02 0.539D-02 0.130D-01-0.202D-01-0.262D-01 Coeff: -0.486D-01-0.145D+00-0.262D+00 0.957D-01 0.702D+00 0.682D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=1.04D-05 DE=-4.58D-10 OVMax= 2.62D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 6.48D-09 CP: 1.00D+00 1.15D+00 3.88D-01 2.84D-01 1.39D+00 CP: 3.45D-01 7.40D-01 1.72D+00 2.21D+00 1.84D+00 CP: 1.77D+00 1.09D+00 1.44D+00 1.89D+00 2.72D+00 CP: 2.13D+00 2.00D+00 1.06D+00 E= -4819.80086310928 Delta-E= -0.000000001273 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80086310928 IErMin=19 ErrMin= 2.53D-07 ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-05 0.253D-03-0.329D-03-0.397D-04-0.260D-02 0.341D-04 Coeff-Com: -0.288D-02-0.210D-02-0.831D-02 0.952D-03 0.216D-01 0.156D-01 Coeff-Com: -0.187D-02-0.544D-01-0.264D+00-0.195D+00 0.156D+00 0.611D+00 Coeff-Com: 0.727D+00 Coeff: -0.621D-05 0.253D-03-0.329D-03-0.397D-04-0.260D-02 0.341D-04 Coeff: -0.288D-02-0.210D-02-0.831D-02 0.952D-03 0.216D-01 0.156D-01 Coeff: -0.187D-02-0.544D-01-0.264D+00-0.195D+00 0.156D+00 0.611D+00 Coeff: 0.727D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=8.77D-06 DE=-1.27D-09 OVMax= 2.28D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 6.95D-09 CP: 1.00D+00 1.15D+00 3.88D-01 2.84D-01 1.39D+00 CP: 3.46D-01 7.40D-01 1.72D+00 2.22D+00 1.85D+00 CP: 1.78D+00 1.14D+00 1.55D+00 2.10D+00 3.00D+00 CP: 2.53D+00 2.55D+00 1.79D+00 1.04D+00 E= -4819.80086310929 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80086310929 IErMin=20 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 8.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-04 0.261D-03-0.273D-03 0.779D-04-0.202D-02-0.593D-04 Coeff-Com: -0.186D-02-0.234D-02-0.700D-02-0.151D-02 0.207D-01 0.170D-01 Coeff-Com: 0.790D-02-0.799D-02-0.145D+00-0.163D+00-0.248D-01 0.308D+00 Coeff-Com: 0.545D+00 0.457D+00 Coeff: -0.102D-04 0.261D-03-0.273D-03 0.779D-04-0.202D-02-0.593D-04 Coeff: -0.186D-02-0.234D-02-0.700D-02-0.151D-02 0.207D-01 0.170D-01 Coeff: 0.790D-02-0.799D-02-0.145D+00-0.163D+00-0.248D-01 0.308D+00 Coeff: 0.545D+00 0.457D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.94D-09 MaxDP=1.92D-06 DE=-1.09D-11 OVMax= 5.51D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.80086310854 Delta-E= 0.000000000753 Rises=F Damp=F DIIS: error= 6.00D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80086310929 IErMin=20 ErrMin= 6.00D-08 ErrMax= 6.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-04-0.537D-04 0.318D-04-0.386D-03 0.329D-04-0.307D-03 Coeff-Com: -0.236D-03-0.135D-02-0.606D-03 0.399D-02 0.411D-02 0.149D-02 Coeff-Com: 0.872D-02-0.208D-01-0.341D-01-0.538D-01 0.162D-01 0.137D+00 Coeff-Com: 0.275D+00 0.665D+00 Coeff: 0.309D-04-0.537D-04 0.318D-04-0.386D-03 0.329D-04-0.307D-03 Coeff: -0.236D-03-0.135D-02-0.606D-03 0.399D-02 0.411D-02 0.149D-02 Coeff: 0.872D-02-0.208D-01-0.341D-01-0.538D-01 0.162D-01 0.137D+00 Coeff: 0.275D+00 0.665D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.05D-09 MaxDP=9.05D-07 DE= 7.53D-10 OVMax= 2.80D-06 SCF Done: E(RB3LYP) = -4819.80086311 A.U. after 21 cycles NFock= 21 Conv=0.40D-08 -V/T= 2.0168 KE= 4.740373078280D+03 PE=-4.867952211260D+04 EE= 2.046366126635D+04 Leave Link 502 at Tue Apr 1 04:34:22 2025, MaxMem= 4026531840 cpu: 8988.9 elap: 500.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 04:34:22 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74648 LenP2D= 215342. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 04:34:23 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 04:34:23 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 04:35:42 2025, MaxMem= 4026531840 cpu: 1415.3 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61497620D+01 1.52432561D+00-7.28326460D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000765253 0.000473277 -0.000758244 2 1 0.000339882 -0.000305549 0.000000873 3 6 0.000029460 0.000180053 -0.000287753 4 1 -0.000063286 -0.000008719 0.000153498 5 6 0.000364114 0.000014489 -0.000105228 6 1 -0.000118228 0.000071155 0.000026642 7 1 -0.000012665 -0.000139138 0.000027769 8 6 -0.000112336 -0.000164889 0.000691284 9 7 0.000309068 -0.000412504 0.000041466 10 6 -0.000426304 0.000199601 -0.000020435 11 1 0.000010191 -0.000069951 0.000041655 12 7 0.000440118 -0.000285295 0.000136651 13 6 -0.000314465 0.000118788 -0.000364774 14 1 0.000080641 -0.000043686 0.000032822 15 6 0.000283731 0.000004368 -0.000443480 16 8 0.000079362 0.000152753 0.000079094 17 7 0.000200465 -0.000112408 0.000157645 18 1 -0.000069021 0.000060361 -0.000047861 19 6 0.000100556 -0.000099148 -0.000246201 20 1 0.000100963 0.000037411 0.000010846 21 6 0.000088889 0.000089384 -0.000213789 22 1 -0.000040678 0.000008840 -0.000149713 23 1 0.000112199 -0.000028720 0.000019464 24 16 0.000086127 0.000156210 0.000100307 25 6 -0.000118089 -0.000056578 0.000227127 26 8 -0.000044531 0.000045599 -0.000012027 27 7 0.000231520 0.000169391 0.000117576 28 1 0.000029891 -0.000021465 -0.000045101 29 6 -0.000327366 -0.000093034 0.000286737 30 1 0.000084770 0.000057666 0.000001773 31 6 0.000253935 0.000041251 -0.000002425 32 1 0.000083747 0.000051023 0.000016773 33 1 -0.000000307 -0.000020251 -0.000003627 34 16 0.000038285 -0.000025217 -0.000092111 35 6 0.000341866 -0.000007784 -0.000652611 36 8 -0.000156911 0.000188335 0.000148489 37 7 0.000186098 0.000071048 0.000391294 38 1 0.000058776 -0.000023126 -0.000192768 39 6 -0.000083805 0.000425372 0.000101894 40 1 0.000042101 -0.000093280 -0.000006331 41 6 -0.000126492 0.000066641 -0.000138790 42 1 -0.000013362 -0.000045747 -0.000005729 43 1 -0.000027132 0.000003032 -0.000040726 44 6 0.000005540 0.000027429 0.000126036 45 7 0.000080951 -0.000110012 0.000067921 46 6 -0.000151374 0.000004034 -0.000166191 47 1 -0.000015296 -0.000015055 0.000006257 48 7 -0.000026391 0.000009783 0.000325973 49 6 0.000019106 0.000099163 -0.000269391 50 1 0.000013598 0.000016442 -0.000001856 51 6 0.000260995 -0.001482703 0.000125958 52 8 -0.000031443 0.000737545 0.000028477 53 26 -0.000076593 0.000048373 0.000104004 54 6 0.000123043 -0.000041209 0.000031905 55 6 -0.000190744 0.000096278 0.000069568 56 6 -0.000149711 0.000058362 -0.000133836 57 6 -0.000000171 -0.000049406 0.000110492 58 7 -0.000009226 -0.000056380 0.000161048 59 6 -0.000153800 0.000309531 -0.000083021 60 6 0.000162967 0.000025532 -0.000058646 61 6 -0.000193202 0.000004144 0.000215861 62 6 0.000063889 -0.000033665 -0.000203251 63 6 -0.000130624 -0.000197655 0.000020931 64 6 -0.000246770 -0.000535281 0.000113266 65 6 0.000095506 0.000187572 0.000048730 66 6 0.000388474 -0.000258465 0.000367514 67 8 -0.000313622 -0.000053188 -0.000176206 68 8 -0.000067766 0.000172206 -0.000207804 69 7 0.000049771 0.000247031 -0.000104353 70 6 0.000305474 -0.000014223 -0.000020850 71 6 -0.000274248 -0.000089434 0.000039852 72 6 0.000375621 -0.000036717 0.000171183 73 6 -0.000193262 -0.000442304 -0.000048390 74 6 -0.000027356 -0.000020834 -0.000004355 75 6 -0.000326392 -0.000053119 0.000113649 76 6 0.000077995 0.000100744 -0.000079434 77 7 -0.000100007 0.000039950 -0.000078410 78 6 0.000222135 0.000123888 0.000221590 79 6 -0.000134735 -0.000058107 -0.000296634 80 6 -0.000151903 -0.000102016 0.000088297 81 6 -0.000007035 -0.000109089 0.000048778 82 6 0.000026152 0.000090194 -0.000093797 83 6 -0.000174368 0.000107112 0.000056414 84 6 -0.000000953 -0.000075213 -0.000078121 85 7 0.000202535 -0.000107189 0.000012322 86 6 -0.000098660 0.000143599 -0.000018966 87 6 0.000107360 -0.000107898 -0.000202554 88 6 0.000012085 -0.000025414 0.000417552 89 6 -0.000165393 0.000279208 -0.000239350 90 6 0.000019747 0.000057210 0.000085740 91 6 -0.000165219 -0.000058309 -0.000299505 92 6 -0.000441950 0.000721401 0.000332351 93 6 -0.000740790 -0.000712082 -0.001598978 94 8 0.000661341 -0.000721879 0.000304661 95 8 0.000594330 0.000579704 0.001024037 96 1 0.000006356 -0.000009921 0.000028838 97 1 0.000016441 0.000010380 -0.000036026 98 1 -0.000000637 0.000002985 -0.000030687 99 1 -0.000098250 -0.000013528 0.000022442 100 1 0.000068453 -0.000088832 0.000077903 101 1 0.000059870 -0.000043759 0.000078119 102 1 0.000023998 0.000000303 0.000006350 103 1 0.000000982 0.000010100 -0.000003287 104 1 0.000017666 0.000055334 -0.000015570 105 1 0.000012863 0.000104345 0.000072400 106 1 0.000099023 0.000129731 -0.000000031 107 1 0.000099572 0.000008871 -0.000066514 108 1 0.000021706 -0.000138699 -0.000090002 109 1 0.000116557 -0.000110124 -0.000004756 110 1 -0.000017363 0.000027840 0.000026057 111 1 -0.000038487 0.000086555 0.000025003 112 1 -0.000005414 -0.000031297 -0.000004698 113 1 0.000018949 -0.000084809 0.000015549 114 1 0.000009361 0.000000350 0.000003917 115 1 0.000004388 0.000004775 0.000018216 116 1 0.000066282 0.000153568 -0.000009549 117 1 0.000096118 -0.000019173 -0.000112370 118 1 0.000062845 0.000126138 0.000037105 119 1 -0.000025946 0.000036400 0.000016681 120 1 0.000042420 0.000111586 -0.000028431 121 1 -0.000091186 0.000185521 -0.000017622 122 1 -0.000032471 0.000041334 -0.000025875 123 1 0.000010255 -0.000042662 -0.000080133 124 1 0.000048594 -0.000000563 -0.000017733 125 1 -0.000149725 -0.000027997 0.000008645 126 1 -0.000045333 -0.000053968 -0.000073589 127 1 0.000005888 0.000026515 0.000149047 128 6 0.000821642 -0.000386416 0.000683118 129 8 -0.000383241 0.000260142 -0.000083444 130 6 0.000441029 0.000133336 0.000097341 131 1 -0.000117374 -0.000013311 -0.000069359 132 1 -0.000194312 0.000114042 -0.000123125 133 1 -0.000082546 -0.000037995 -0.000069676 134 7 -0.000601823 0.000151310 0.000041302 135 1 0.000169782 -0.000029420 0.000238335 136 1 0.000036205 -0.000091029 0.000067387 137 6 -0.000226074 0.000109777 -0.000031028 138 8 -0.000014007 0.000030430 -0.000048930 139 6 -0.000080347 -0.000027799 0.000016705 140 1 0.000038693 0.000046268 -0.000038895 141 1 -0.000003229 -0.000017979 0.000013525 142 1 0.000032542 0.000043732 0.000042778 143 7 -0.000181280 -0.000082250 -0.000253395 144 1 0.000037834 -0.000267619 0.000241237 145 1 -0.000002817 -0.000100578 -0.000101996 146 6 0.000023042 0.000191636 0.000078606 147 8 -0.000147169 -0.000215081 -0.000105375 148 6 -0.000028155 0.000199165 0.000053565 149 1 -0.000110953 0.000067664 -0.000098130 150 1 0.000019975 -0.000152952 -0.000062132 151 1 0.000030367 -0.000112127 0.000112420 152 7 -0.000069008 0.000408763 0.000098762 153 1 -0.000015011 -0.000032249 -0.000030775 154 1 -0.000063678 0.000004095 0.000003355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598978 RMS 0.000222137 Leave Link 716 at Tue Apr 1 04:35:42 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001506107 RMS 0.000209975 Search for a local minimum. Step number 30 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20998D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 DE= -6.78D-05 DEPred=-1.04D-04 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 6.7676D-01 1.1067D+00 Trust test= 6.50D-01 RLast= 3.69D-01 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 ITU= 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00043 0.00088 0.00217 0.00250 0.00251 Eigenvalues --- 0.00267 0.00279 0.00309 0.00320 0.00343 Eigenvalues --- 0.00402 0.00417 0.00476 0.00493 0.00523 Eigenvalues --- 0.00532 0.00587 0.00639 0.00698 0.00729 Eigenvalues --- 0.00751 0.00779 0.00786 0.00806 0.00834 Eigenvalues --- 0.00929 0.00954 0.00965 0.01061 0.01082 Eigenvalues --- 0.01101 0.01124 0.01211 0.01234 0.01289 Eigenvalues --- 0.01301 0.01323 0.01352 0.01372 0.01380 Eigenvalues --- 0.01407 0.01416 0.01423 0.01439 0.01479 Eigenvalues --- 0.01490 0.01496 0.01554 0.01568 0.01603 Eigenvalues --- 0.01617 0.01656 0.01698 0.01726 0.01739 Eigenvalues --- 0.01799 0.01819 0.01889 0.01895 0.01898 Eigenvalues --- 0.01928 0.01937 0.01947 0.01958 0.01998 Eigenvalues --- 0.02008 0.02017 0.02031 0.02043 0.02058 Eigenvalues --- 0.02075 0.02081 0.02100 0.02144 0.02161 Eigenvalues --- 0.02168 0.02185 0.02195 0.02198 0.02212 Eigenvalues --- 0.02234 0.02247 0.02285 0.02374 0.02382 Eigenvalues --- 0.02426 0.02551 0.02600 0.02632 0.02736 Eigenvalues --- 0.02881 0.02955 0.03018 0.03169 0.03367 Eigenvalues --- 0.03650 0.03696 0.03833 0.03847 0.03947 Eigenvalues --- 0.04205 0.04220 0.04389 0.04422 0.04586 Eigenvalues --- 0.04711 0.04758 0.04807 0.04874 0.04986 Eigenvalues --- 0.05037 0.05111 0.05181 0.05323 0.05364 Eigenvalues --- 0.05377 0.05414 0.05428 0.05435 0.05491 Eigenvalues --- 0.05569 0.05615 0.05649 0.05658 0.05714 Eigenvalues --- 0.05765 0.05841 0.05929 0.06010 0.06144 Eigenvalues --- 0.06214 0.06316 0.06534 0.06622 0.06826 Eigenvalues --- 0.06845 0.06943 0.06973 0.07086 0.07106 Eigenvalues --- 0.07112 0.07160 0.07194 0.07196 0.07203 Eigenvalues --- 0.07228 0.07333 0.07367 0.07400 0.07419 Eigenvalues --- 0.07540 0.07645 0.07947 0.08561 0.09216 Eigenvalues --- 0.09409 0.09473 0.09532 0.09565 0.09610 Eigenvalues --- 0.09732 0.09902 0.10128 0.11047 0.11218 Eigenvalues --- 0.11420 0.11708 0.12069 0.12451 0.12846 Eigenvalues --- 0.12992 0.13026 0.13251 0.13316 0.13403 Eigenvalues --- 0.13765 0.13987 0.14267 0.14572 0.15077 Eigenvalues --- 0.15664 0.15706 0.15759 0.15862 0.15922 Eigenvalues --- 0.15959 0.15971 0.15980 0.15982 0.15991 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16005 0.16008 0.16012 0.16014 Eigenvalues --- 0.16018 0.16025 0.16039 0.16056 0.16085 Eigenvalues --- 0.16095 0.16152 0.16156 0.16382 0.16543 Eigenvalues --- 0.16927 0.17214 0.17506 0.17700 0.18061 Eigenvalues --- 0.18131 0.18984 0.19166 0.19261 0.19391 Eigenvalues --- 0.19527 0.19750 0.20012 0.20219 0.20634 Eigenvalues --- 0.20930 0.21166 0.21397 0.21791 0.21932 Eigenvalues --- 0.22039 0.22155 0.22563 0.22699 0.22799 Eigenvalues --- 0.22899 0.23012 0.23098 0.23290 0.23426 Eigenvalues --- 0.23601 0.23711 0.23738 0.23795 0.23806 Eigenvalues --- 0.23840 0.23877 0.24015 0.24354 0.24394 Eigenvalues --- 0.24421 0.24589 0.24648 0.24746 0.24877 Eigenvalues --- 0.24894 0.24908 0.24944 0.24956 0.24963 Eigenvalues --- 0.24976 0.24984 0.24991 0.24993 0.24996 Eigenvalues --- 0.24996 0.24997 0.25002 0.25010 0.25035 Eigenvalues --- 0.25039 0.25080 0.25138 0.25174 0.25478 Eigenvalues --- 0.25812 0.25887 0.26273 0.26300 0.26502 Eigenvalues --- 0.26814 0.27203 0.27710 0.27877 0.28173 Eigenvalues --- 0.28398 0.28507 0.28627 0.28716 0.28966 Eigenvalues --- 0.29112 0.29496 0.29812 0.30312 0.30508 Eigenvalues --- 0.30585 0.30857 0.31414 0.31666 0.31803 Eigenvalues --- 0.32284 0.32428 0.32472 0.32545 0.32618 Eigenvalues --- 0.32792 0.33050 0.33080 0.33352 0.33864 Eigenvalues --- 0.33878 0.33908 0.33909 0.33933 0.33941 Eigenvalues --- 0.33961 0.33980 0.33983 0.33993 0.34008 Eigenvalues --- 0.34050 0.34074 0.34113 0.34133 0.34148 Eigenvalues --- 0.34183 0.34191 0.34194 0.34196 0.34207 Eigenvalues --- 0.34216 0.34231 0.34268 0.34275 0.34281 Eigenvalues --- 0.34292 0.34302 0.34323 0.34330 0.34374 Eigenvalues --- 0.34388 0.34412 0.34417 0.34424 0.34440 Eigenvalues --- 0.34459 0.34471 0.34485 0.34489 0.34500 Eigenvalues --- 0.34512 0.34518 0.34528 0.34534 0.34577 Eigenvalues --- 0.34606 0.34621 0.34639 0.34766 0.34854 Eigenvalues --- 0.34890 0.35516 0.35530 0.35646 0.35730 Eigenvalues --- 0.35756 0.36062 0.36113 0.36128 0.36220 Eigenvalues --- 0.36267 0.36394 0.36488 0.36741 0.37445 Eigenvalues --- 0.37721 0.38459 0.38720 0.38812 0.39537 Eigenvalues --- 0.39626 0.39778 0.40916 0.41849 0.42311 Eigenvalues --- 0.42678 0.42933 0.43147 0.44381 0.44674 Eigenvalues --- 0.44857 0.44979 0.45145 0.45303 0.45370 Eigenvalues --- 0.45461 0.45637 0.45855 0.45961 0.46049 Eigenvalues --- 0.46186 0.46289 0.46536 0.47310 0.47506 Eigenvalues --- 0.47961 0.48482 0.48627 0.48872 0.48957 Eigenvalues --- 0.49052 0.50004 0.50235 0.50620 0.50866 Eigenvalues --- 0.51260 0.51576 0.51804 0.52171 0.53037 Eigenvalues --- 0.53127 0.54117 0.55528 0.56332 0.60617 Eigenvalues --- 0.61094 0.62004 0.76936 0.79299 0.80989 Eigenvalues --- 0.83159 0.90325 0.91050 0.91431 0.92248 Eigenvalues --- 0.93130 0.93604 0.93755 1.01099 1.44481 Eigenvalues --- 4.12597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.20159611D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.78D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5550661395D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 8.33D-05 Info= 0 Equed=N FErr= 8.08D-13 BErr= 7.41D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.68885 1.19856 -0.37245 -0.32798 -0.16822 RFO-DIIS coefs: -0.13087 0.07509 0.00825 0.02374 0.00504 Iteration 1 RMS(Cart)= 0.00690069 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 ITry= 1 IFail=0 DXMaxC= 6.29D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94291 0.00042 -0.00037 0.00035 -0.00002 1.94289 R2 2.76993 0.00021 -0.00032 0.00027 -0.00005 2.76988 R3 2.59651 -0.00063 0.00068 -0.00064 0.00005 2.59656 R4 2.06857 0.00009 -0.00020 0.00022 0.00002 2.06858 R5 2.94672 0.00069 -0.00009 0.00059 0.00049 2.94721 R6 2.89921 0.00016 -0.00015 0.00041 0.00026 2.89947 R7 2.07624 -0.00012 0.00012 -0.00020 -0.00007 2.07617 R8 2.06701 -0.00002 -0.00004 -0.00002 -0.00006 2.06695 R9 2.82836 0.00051 -0.00040 0.00053 0.00013 2.82849 R10 2.62115 0.00024 -0.00025 0.00027 0.00002 2.62116 R11 2.60767 0.00010 -0.00007 0.00008 0.00001 2.60769 R12 2.50811 0.00005 -0.00002 0.00002 -0.00000 2.50811 R13 2.03912 0.00003 -0.00002 0.00005 0.00003 2.03915 R14 2.58809 -0.00020 0.00019 -0.00024 -0.00005 2.58805 R15 2.59468 -0.00001 0.00005 -0.00007 -0.00002 2.59466 R16 3.74599 0.00007 -0.00039 -0.00010 -0.00049 3.74550 R17 2.03779 -0.00003 -0.00003 0.00001 -0.00002 2.03777 R18 2.31524 0.00013 0.00005 0.00003 0.00008 2.31532 R19 2.58536 -0.00050 -0.00033 -0.00044 -0.00077 2.58460 R20 1.91551 -0.00008 0.00016 -0.00014 0.00002 1.91553 R21 2.76194 0.00014 -0.00025 0.00035 0.00010 2.76204 R22 2.59784 0.00031 -0.00004 0.00022 0.00018 2.59802 R23 2.06835 0.00006 -0.00005 0.00009 0.00004 2.06839 R24 2.91225 -0.00000 -0.00001 0.00030 0.00028 2.91253 R25 2.91325 0.00029 0.00036 -0.00049 -0.00013 2.91311 R26 2.06989 -0.00006 0.00009 -0.00010 -0.00002 2.06987 R27 2.06584 0.00005 -0.00007 0.00009 0.00002 2.06586 R28 3.46577 0.00045 -0.00016 0.00014 -0.00002 3.46575 R29 3.57033 -0.00013 0.00042 -0.00077 -0.00036 3.56998 R30 2.33138 0.00001 0.00009 -0.00001 0.00008 2.33146 R31 2.54399 0.00039 -0.00029 0.00023 -0.00006 2.54393 R32 1.90997 0.00000 0.00002 0.00002 0.00003 1.91000 R33 2.74171 0.00011 -0.00020 0.00012 -0.00009 2.74163 R34 2.58534 0.00017 -0.00027 0.00016 -0.00011 2.58523 R35 2.06880 -0.00006 0.00013 -0.00010 0.00004 2.06883 R36 2.90982 -0.00000 0.00057 -0.00060 -0.00003 2.90979 R37 2.91582 -0.00022 -0.00004 0.00006 0.00003 2.91585 R38 2.06792 0.00006 -0.00004 0.00009 0.00005 2.06797 R39 2.06523 0.00001 -0.00004 0.00003 -0.00001 2.06521 R40 3.48295 -0.00034 0.00054 -0.00062 -0.00007 3.48288 R41 3.56448 -0.00039 0.00034 -0.00089 -0.00055 3.56393 R42 2.33838 -0.00015 0.00006 0.00000 0.00007 2.33845 R43 2.55438 0.00021 -0.00028 0.00030 0.00001 2.55440 R44 1.93036 -0.00014 0.00021 -0.00026 -0.00005 1.93030 R45 2.76706 0.00007 -0.00007 0.00045 0.00038 2.76744 R46 2.06584 0.00006 -0.00011 0.00012 0.00001 2.06584 R47 2.90909 -0.00038 0.00024 -0.00038 -0.00014 2.90896 R48 2.91393 0.00009 -0.00041 0.00058 0.00016 2.91409 R49 2.06498 -0.00003 0.00004 -0.00006 -0.00002 2.06496 R50 2.07502 -0.00001 -0.00001 0.00001 -0.00000 2.07502 R51 2.82985 -0.00008 -0.00002 -0.00001 -0.00004 2.82982 R52 2.61345 0.00013 0.00019 -0.00016 0.00003 2.61348 R53 2.61907 -0.00029 -0.00021 0.00018 -0.00003 2.61903 R54 2.49581 0.00016 -0.00003 -0.00008 -0.00011 2.49570 R55 2.04058 -0.00001 0.00004 -0.00004 -0.00000 2.04058 R56 2.61607 0.00016 0.00002 0.00005 0.00007 2.61614 R57 2.58210 -0.00032 0.00010 0.00001 0.00011 2.58221 R58 3.69697 -0.00008 -0.00091 0.00066 -0.00025 3.69672 R59 2.03684 0.00001 -0.00002 0.00002 0.00001 2.03685 R60 2.33522 0.00005 -0.00006 0.00004 -0.00002 2.33520 R61 2.56995 -0.00003 0.00020 -0.00020 -0.00001 2.56995 R62 3.67551 -0.00015 -0.00001 -0.00033 -0.00034 3.67516 R63 3.84275 -0.00015 -0.00030 0.00008 -0.00022 3.84253 R64 3.92275 0.00013 0.00036 0.00000 0.00036 3.92311 R65 3.84896 0.00015 0.00002 0.00044 0.00045 3.84942 R66 2.61610 0.00009 -0.00008 0.00006 -0.00003 2.61607 R67 2.64652 -0.00001 0.00008 -0.00009 -0.00001 2.64651 R68 2.06289 -0.00006 -0.00001 -0.00014 -0.00014 2.06275 R69 2.61378 0.00012 0.00007 -0.00001 0.00007 2.61385 R70 2.63578 -0.00010 -0.00006 -0.00007 -0.00013 2.63565 R71 2.04833 0.00000 0.00002 -0.00001 0.00002 2.04835 R72 2.63293 0.00009 -0.00008 0.00026 0.00017 2.63310 R73 2.63282 -0.00025 -0.00007 0.00005 -0.00002 2.63280 R74 2.04898 -0.00008 0.00003 -0.00008 -0.00005 2.04894 R75 2.65121 -0.00008 0.00011 -0.00019 -0.00008 2.65113 R76 2.61291 0.00005 0.00010 -0.00004 0.00006 2.61297 R77 2.04909 0.00005 -0.00006 0.00010 0.00004 2.04913 R78 2.62510 -0.00011 0.00013 -0.00012 0.00002 2.62511 R79 2.60788 -0.00004 0.00004 -0.00013 -0.00009 2.60779 R80 2.75306 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-0.01868 0.00017 -0.00150 0.00084 -0.00066 -0.01935 D355 -0.00641 0.00011 0.00131 -0.00250 -0.00120 -0.00761 D356 3.11683 0.00008 -0.00091 0.00009 -0.00082 3.11600 D357 0.01248 -0.00001 -0.00114 0.00251 0.00137 0.01385 D358 -3.13920 -0.00003 -0.00111 0.00259 0.00149 -3.13772 D359 -3.10951 0.00002 0.00122 -0.00024 0.00098 -3.10853 D360 0.02199 0.00001 0.00126 -0.00016 0.00110 0.02309 D361 -0.77352 -0.00002 -0.00048 -0.00478 -0.00526 -0.77878 D362 1.31568 -0.00006 -0.00026 -0.00528 -0.00554 1.31014 D363 -2.86687 -0.00001 -0.00052 -0.00474 -0.00526 -2.87213 D364 2.34525 -0.00006 -0.00324 -0.00157 -0.00480 2.34045 D365 -1.84873 -0.00010 -0.00301 -0.00207 -0.00508 -1.85382 D366 0.25190 -0.00006 -0.00327 -0.00153 -0.00480 0.24710 D367 3.11347 0.00004 0.00009 -0.00108 -0.00098 3.11249 D368 -0.01528 -0.00008 0.00067 -0.00185 -0.00118 -0.01646 D369 -0.01867 0.00005 0.00006 -0.00116 -0.00110 -0.01976 D370 3.13577 -0.00007 0.00064 -0.00194 -0.00129 3.13448 D371 -1.12350 0.00039 0.00297 -0.00394 -0.00098 -1.12448 D372 1.01962 0.00015 0.00230 -0.00280 -0.00050 1.01912 D373 3.11954 0.00029 0.00210 -0.00241 -0.00031 3.11923 D374 2.00632 0.00037 0.00301 -0.00385 -0.00085 2.00547 D375 -2.13375 0.00013 0.00234 -0.00270 -0.00036 -2.13411 D376 -0.03383 0.00027 0.00215 -0.00231 -0.00017 -0.03400 D377 1.15134 -0.00016 0.00120 -0.00135 -0.00015 1.15119 D378 -3.03674 -0.00014 0.00103 -0.00141 -0.00038 -3.03712 D379 -0.95062 -0.00012 0.00090 -0.00119 -0.00030 -0.95091 D380 -1.05793 0.00010 0.00188 -0.00235 -0.00046 -1.05839 D381 1.03718 0.00011 0.00171 -0.00241 -0.00070 1.03648 D382 3.12330 0.00013 0.00158 -0.00220 -0.00061 3.12269 D383 3.10831 -0.00001 0.00194 -0.00242 -0.00048 3.10783 D384 -1.07977 0.00000 0.00176 -0.00248 -0.00072 -1.08048 D385 1.00636 0.00002 0.00164 -0.00227 -0.00063 1.00573 D386 0.03443 -0.00002 0.00042 -0.00093 -0.00051 0.03392 D387 -3.13518 -0.00003 -0.00021 -0.00031 -0.00053 -3.13571 D388 -3.10284 -0.00001 0.00101 -0.00107 -0.00006 -3.10290 D389 0.01074 -0.00002 0.00038 -0.00046 -0.00008 0.01066 D390 -0.01283 -0.00001 0.00049 -0.00037 0.00012 -0.01271 D391 3.13962 -0.00001 0.00059 -0.00028 0.00031 3.13993 D392 3.12440 -0.00002 -0.00011 -0.00022 -0.00034 3.12407 D393 -0.00634 -0.00001 -0.00001 -0.00014 -0.00015 -0.00648 D394 3.10256 0.00004 -0.00125 0.00151 0.00026 3.10282 D395 -0.04151 0.00003 -0.00124 0.00138 0.00014 -0.04137 D396 -0.01133 0.00005 -0.00063 0.00091 0.00028 -0.01105 D397 3.12779 0.00004 -0.00062 0.00077 0.00015 3.12794 D398 0.00693 -0.00005 0.00058 -0.00093 -0.00034 0.00659 D399 3.12730 0.00000 0.00002 0.00007 0.00009 3.12739 D400 -3.13207 -0.00004 0.00057 -0.00078 -0.00021 -3.13228 D401 -0.01170 0.00001 0.00001 0.00021 0.00022 -0.01148 D402 -1.09219 0.00001 0.00142 0.00025 0.00167 -1.09053 D403 1.00382 0.00001 0.00135 0.00029 0.00164 1.00546 D404 3.10062 0.00002 0.00137 0.00032 0.00169 3.10231 D405 2.04638 -0.00000 0.00143 0.00008 0.00151 2.04789 D406 -2.14079 0.00000 0.00136 0.00013 0.00148 -2.13931 D407 -0.04400 0.00001 0.00138 0.00015 0.00153 -0.04246 D408 -3.13136 0.00005 -0.00028 0.00079 0.00051 -3.13085 D409 -0.00060 0.00004 -0.00038 0.00070 0.00032 -0.00028 D410 0.02967 0.00002 0.00025 -0.00012 0.00014 0.02981 D411 -3.12276 0.00001 0.00014 -0.00020 -0.00006 -3.12281 D412 -1.85006 0.00008 0.00165 -0.00109 0.00056 -1.84950 D413 0.30151 0.00006 0.00041 0.00008 0.00049 0.30201 D414 2.34856 -0.00011 0.00063 -0.00052 0.00010 2.34866 D415 1.26695 0.00013 0.00099 0.00006 0.00105 1.26800 D416 -2.86465 0.00011 -0.00025 0.00123 0.00098 -2.86367 D417 -0.81761 -0.00006 -0.00003 0.00062 0.00059 -0.81702 D418 -2.20934 -0.00041 0.00608 -0.00514 0.00095 -2.20840 D419 -0.15542 -0.00014 0.00606 -0.00386 0.00220 -0.15323 D420 1.90553 -0.00020 0.00620 -0.00369 0.00251 1.90805 D421 1.92493 -0.00022 0.00697 -0.00558 0.00140 1.92632 D422 -2.30434 0.00004 0.00695 -0.00430 0.00265 -2.30169 D423 -0.24338 -0.00001 0.00709 -0.00413 0.00296 -0.24042 D424 -0.09887 -0.00020 0.00689 -0.00552 0.00137 -0.09750 D425 1.95505 0.00007 0.00686 -0.00424 0.00262 1.95767 D426 -2.26717 0.00001 0.00701 -0.00407 0.00293 -2.26424 D427 0.65045 0.00015 -0.00730 0.00257 -0.00474 0.64571 D428 -2.52024 -0.00012 -0.00393 -0.00120 -0.00513 -2.52536 D429 -1.44864 -0.00009 -0.00682 0.00044 -0.00638 -1.45502 D430 1.66386 -0.00036 -0.00344 -0.00333 -0.00676 1.65709 D431 2.83287 0.00015 -0.00721 0.00150 -0.00570 2.82716 D432 -0.33782 -0.00012 -0.00383 -0.00226 -0.00609 -0.34391 D433 -0.67315 0.00007 0.01334 0.00234 0.01569 -0.65746 D434 1.39639 0.00023 0.01331 0.00328 0.01659 1.41297 D435 -2.80639 0.00004 0.01251 0.00218 0.01468 -2.79170 D436 2.48170 -0.00006 0.01211 0.00188 0.01401 2.49571 D437 -1.73195 0.00011 0.01208 0.00283 0.01490 -1.71704 D438 0.34847 -0.00008 0.01128 0.00173 0.01300 0.36147 D439 -2.02055 -0.00005 -0.00165 -0.00315 -0.00480 -2.02535 D440 0.09958 -0.00005 -0.00147 -0.00322 -0.00469 0.09489 D441 2.22727 -0.00005 -0.00163 -0.00316 -0.00479 2.22248 D442 1.08485 -0.00002 -0.00313 -0.00103 -0.00416 1.08069 D443 -3.07820 -0.00002 -0.00295 -0.00110 -0.00405 -3.08225 D444 -0.95052 -0.00002 -0.00311 -0.00104 -0.00415 -0.95467 D445 -1.58748 -0.00001 -0.00487 0.00175 -0.00312 -1.59060 D446 0.51639 -0.00004 -0.00411 0.00116 -0.00295 0.51344 D447 2.62879 0.00006 -0.00512 0.00178 -0.00334 2.62545 D448 1.53808 -0.00002 -0.00199 0.00169 -0.00030 1.53778 D449 -2.64124 -0.00005 -0.00123 0.00110 -0.00013 -2.64137 D450 -0.52884 0.00005 -0.00223 0.00172 -0.00051 -0.52935 Item Value Threshold Converged? Maximum Force 0.001506 0.002500 YES RMS Force 0.000210 0.001667 YES Maximum Displacement 0.062924 0.010000 NO RMS Displacement 0.006904 0.006667 NO Predicted change in Energy=-4.052485D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 04:35:43 2025, MaxMem= 4026531840 cpu: 7.1 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.448168 6.384935 18.181795 2 1 0 21.880762 5.452251 18.177725 3 6 0 21.304478 6.948189 19.527357 4 1 0 20.238835 7.060309 19.751155 5 6 0 21.948138 5.984829 20.571381 6 1 0 23.040576 6.049276 20.473988 7 1 0 21.684172 6.359350 21.564564 8 6 0 21.507830 4.568273 20.371821 9 7 0 21.998660 3.838610 19.299156 10 6 0 21.325013 2.696070 19.347711 11 1 0 21.477699 1.883072 18.654807 12 7 0 20.430396 2.615240 20.381517 13 6 0 20.556503 3.817778 21.032075 14 1 0 19.964524 4.060116 21.900207 15 6 0 21.912978 8.348036 19.683369 16 8 0 21.659563 9.052126 20.653516 17 7 0 13.081436 2.994370 26.357292 18 1 0 13.568693 2.875937 27.238230 19 6 0 13.909926 2.826327 25.164953 20 1 0 14.195789 3.801675 24.758741 21 6 0 15.165684 2.010415 25.529373 22 1 0 14.867129 1.054667 25.973395 23 1 0 15.735805 1.784988 24.624252 24 16 0 16.294512 2.830104 26.719918 25 6 0 13.191210 2.096017 24.013225 26 8 0 13.512566 2.363662 22.852517 27 7 0 12.236182 3.601292 20.094229 28 1 0 13.012708 4.208672 20.317110 29 6 0 12.336708 2.781639 18.901375 30 1 0 11.484585 2.990320 18.246484 31 6 0 13.663077 3.039444 18.162966 32 1 0 14.501008 2.725255 18.792807 33 1 0 13.671314 2.433637 17.253417 34 16 0 13.904847 4.820518 17.755300 35 6 0 12.253879 1.269580 19.197470 36 8 0 11.756143 0.503117 18.363156 37 7 0 12.816611 0.859229 20.355967 38 1 0 13.074171 1.535962 21.076454 39 6 0 12.844338 -0.558381 20.722409 40 1 0 12.978974 -1.122763 19.795896 41 6 0 13.998592 -0.892795 21.684423 42 1 0 13.875869 -0.327240 22.611325 43 1 0 13.893593 -1.954538 21.944028 44 6 0 15.358593 -0.646474 21.108098 45 7 0 15.897634 -1.464177 20.131642 46 6 0 17.092110 -0.947146 19.907881 47 1 0 17.805881 -1.360236 19.210803 48 7 0 17.396102 0.154256 20.689591 49 6 0 16.271975 0.340353 21.443832 50 1 0 16.177714 1.151292 22.147581 51 6 0 11.462020 -0.888503 21.320903 52 8 0 11.214055 -0.855695 22.531060 53 26 0 19.013964 1.252728 20.637900 54 6 0 20.760100 -1.043913 18.812298 55 6 0 20.283603 0.027796 23.506137 56 6 0 17.265561 3.640946 22.424470 57 6 0 17.685596 2.520825 17.737774 58 7 0 20.256861 -0.181391 21.063116 59 6 0 20.909060 -1.041409 20.188621 60 6 0 21.754611 -1.981170 20.912663 61 6 0 21.602979 -1.682916 22.241894 62 6 0 20.678703 -0.564110 22.320069 63 6 0 22.233318 -2.367371 23.415340 64 6 0 22.618475 -3.031298 20.278178 65 6 0 24.051552 -2.550366 19.919756 66 6 0 25.110641 -2.759635 21.027232 67 8 0 26.225129 -2.207267 20.830102 68 8 0 24.843154 -3.486042 22.024211 69 7 0 18.807208 1.747852 22.599210 70 6 0 19.412527 1.108616 23.641479 71 6 0 19.036951 1.699074 24.906705 72 6 0 18.176571 2.732358 24.606680 73 6 0 18.044331 2.745792 23.155028 74 6 0 19.528317 1.228930 26.245511 75 6 0 17.493069 3.689010 25.538972 76 6 0 18.447144 4.519833 26.409497 77 7 0 17.725921 2.811129 20.166526 78 6 0 17.119287 3.670184 21.039258 79 6 0 16.287881 4.621513 20.331589 80 6 0 16.415131 4.320297 18.993342 81 6 0 17.312953 3.172250 18.923085 82 6 0 15.458358 5.682672 20.996580 83 6 0 15.783482 4.979859 17.801749 84 6 0 16.099019 6.477770 17.658005 85 7 0 19.171623 0.798794 18.658367 86 6 0 18.528558 1.431734 17.614402 87 6 0 18.892396 0.812833 16.347968 88 6 0 19.773750 -0.191675 16.640313 89 6 0 19.927649 -0.174739 18.096138 90 6 0 18.368551 1.233030 15.006947 91 6 0 20.464195 -1.170161 15.739951 92 6 0 19.889686 -2.614700 15.818355 93 6 0 20.992705 -3.699560 16.115028 94 8 0 21.900252 -3.343152 16.911400 95 8 0 20.804179 -4.795754 15.541362 96 1 0 17.280217 1.101958 14.935266 97 1 0 18.579703 2.290326 14.795142 98 1 0 18.822636 0.639411 14.208035 99 1 0 14.918573 5.274179 21.860904 100 1 0 16.073421 6.516561 21.362794 101 1 0 14.718255 6.097587 20.307191 102 1 0 19.607722 0.136414 26.277989 103 1 0 20.525790 1.628586 26.477361 104 1 0 18.848202 1.529507 27.046731 105 1 0 22.510586 -1.650591 24.198467 106 1 0 21.542305 -3.093279 23.870941 107 1 0 23.141086 -2.897830 23.102125 108 1 0 19.170958 -2.690589 16.645827 109 1 0 19.346309 -2.877860 14.905458 110 1 0 15.746466 7.050439 18.520325 111 1 0 17.180612 6.628827 17.570753 112 1 0 15.622295 6.887054 16.759164 113 1 0 19.054259 3.887692 27.063597 114 1 0 19.127798 5.080546 25.759891 115 1 0 17.893089 5.232457 27.031306 116 1 0 24.389157 -3.107741 19.036635 117 1 0 24.056404 -1.494492 19.626990 118 1 0 20.418776 -0.808858 14.705295 119 1 0 21.522356 -1.234994 16.015415 120 1 0 22.725185 -3.877641 20.963445 121 1 0 22.147749 -3.398848 19.358752 122 1 0 17.266392 2.898956 16.811975 123 1 0 16.713130 4.391964 22.977995 124 1 0 20.701453 -0.388659 24.415473 125 1 0 21.308257 -1.792132 18.236801 126 1 0 16.132453 4.485273 16.893259 127 1 0 16.876182 4.384434 24.964944 128 6 0 20.452639 6.582968 17.255680 129 8 0 19.623652 7.485377 17.348063 130 6 0 20.450465 5.580550 16.110453 131 1 0 21.464560 5.312659 15.795645 132 1 0 19.957978 4.658470 16.444192 133 1 0 19.894837 5.995376 15.266929 134 7 0 22.810364 8.703888 18.714506 135 1 0 22.816254 8.175583 17.852984 136 1 0 23.127547 9.662748 18.706862 137 6 0 12.019659 3.867707 26.353338 138 8 0 11.573442 4.359088 25.325966 139 6 0 11.398203 4.149333 27.715456 140 1 0 10.366868 3.781266 27.715900 141 1 0 11.936888 3.690014 28.550242 142 1 0 11.358403 5.232352 27.865556 143 7 0 12.326783 1.127491 24.369523 144 1 0 11.913684 0.494536 23.675543 145 1 0 12.100797 1.000077 25.344847 146 6 0 11.043402 3.766086 20.743581 147 8 0 10.041327 3.130710 20.426627 148 6 0 11.055996 4.769327 21.884596 149 1 0 11.292502 4.271691 22.830734 150 1 0 11.791079 5.567612 21.733469 151 1 0 10.058775 5.208087 21.969692 152 7 0 10.525502 -1.201388 20.385745 153 1 0 10.720082 -0.889989 19.432876 154 1 0 9.562374 -1.174645 20.698257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243228 0.0160487 0.0153250 Leave Link 202 at Tue Apr 1 04:35:43 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18656.6021120400 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 04:35:43 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74647 LenP2D= 215363. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1289 1295 1303 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 04:35:46 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 04:35:46 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000481 0.000747 -0.000162 Rot= 1.000000 -0.000006 0.000001 0.000022 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92662605465 Leave Link 401 at Tue Apr 1 04:35:57 2025, MaxMem= 4026531840 cpu: 187.5 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80052524450 DIIS: error= 4.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80052524450 IErMin= 1 ErrMin= 4.75D-04 ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.06D-03 OVMax= 6.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.87D-05 CP: 1.00D+00 E= -4819.80087845446 Delta-E= -0.000353209965 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80087845446 IErMin= 2 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: 0.276D-01 0.972D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.276D-01 0.972D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=9.25D-05 MaxDP=2.31D-02 DE=-3.53D-04 OVMax= 1.08D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.98D-05 CP: 1.00D+00 -1.84D-01 E= -4819.79046031569 Delta-E= 0.010418138776 Rises=F Damp=F DIIS: error= 5.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80087845446 IErMin= 2 ErrMin= 1.76D-04 ErrMax= 5.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 1.94D-05 IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01 Coeff-Com: -0.483D-01 0.101D+01 0.384D-01 Coeff-En: 0.000D+00 0.980D+00 0.203D-01 Coeff: -0.587D-02 0.983D+00 0.225D-01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=5.14D-05 MaxDP=1.38D-02 DE= 1.04D-02 OVMax= 6.08D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.16D-06 CP: 1.00D+00 4.95D-01 4.47D-01 E= -4819.79924753989 Delta-E= -0.008787224200 Rises=F Damp=F DIIS: error= 1.92D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80087845446 IErMin= 2 ErrMin= 1.76D-04 ErrMax= 1.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 1.94D-05 IDIUse=3 WtCom= 1.86D-01 WtEn= 8.14D-01 Coeff-Com: -0.511D-01 0.758D+00-0.137D+00 0.430D+00 Coeff-En: 0.000D+00 0.923D+00 0.000D+00 0.774D-01 Coeff: -0.949D-02 0.892D+00-0.255D-01 0.143D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=6.47D-03 DE=-8.79D-03 OVMax= 3.11D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 8.47D-01 1.66D-01 8.89D-01 E= -4819.80077109503 Delta-E= -0.001523555144 Rises=F Damp=F DIIS: error= 4.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80087845446 IErMin= 2 ErrMin= 1.76D-04 ErrMax= 4.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.94D-05 IDIUse=3 WtCom= 3.12D-01 WtEn= 6.88D-01 Coeff-Com: -0.434D-01 0.605D+00-0.964D-02-0.423D-01 0.490D+00 Coeff-En: 0.000D+00 0.726D+00 0.000D+00 0.000D+00 0.274D+00 Coeff: -0.136D-01 0.688D+00-0.301D-02-0.132D-01 0.342D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=2.57D-03 DE=-1.52D-03 OVMax= 1.60D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.86D-06 CP: 1.00D+00 1.03D+00 3.25D-02 3.76D-01 -2.64D-01 E= -4819.80089632794 Delta-E= -0.000125232913 Rises=F Damp=F DIIS: error= 8.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4819.80089632794 IErMin= 6 ErrMin= 8.75D-05 ErrMax= 8.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-06 BMatP= 1.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-01 0.409D+00 0.567D-01-0.246D+00 0.557D+00 0.256D+00 Coeff: -0.325D-01 0.409D+00 0.567D-01-0.246D+00 0.557D+00 0.256D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=6.56D-04 DE=-1.25D-04 OVMax= 3.64D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.01D+00 5.18D-02 3.50D-01 8.97D-01 CP: 6.22D-02 E= -4819.80090215408 Delta-E= -0.000005826136 Rises=F Damp=F DIIS: error= 5.52D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80090215408 IErMin= 7 ErrMin= 5.52D-05 ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 5.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.146D+00 0.622D-02-0.576D-01 0.218D+00 0.244D+00 Coeff-Com: 0.457D+00 Coeff: -0.130D-01 0.146D+00 0.622D-02-0.576D-01 0.218D+00 0.244D+00 Coeff: 0.457D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.29D-04 DE=-5.83D-06 OVMax= 1.39D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.48D-07 CP: 1.00D+00 1.01D+00 5.42D-02 3.98D-01 4.59D-01 CP: 3.28D-01 5.63D-01 E= -4819.80090293447 Delta-E= -0.000000780394 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80090293447 IErMin= 8 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-02 0.603D-01 0.469D-02-0.402D-01 0.122D+00 0.169D+00 Coeff-Com: 0.356D+00 0.334D+00 Coeff: -0.597D-02 0.603D-01 0.469D-02-0.402D-01 0.122D+00 0.169D+00 Coeff: 0.356D+00 0.334D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.60D-07 MaxDP=1.00D-04 DE=-7.80D-07 OVMax= 7.01D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 1.00D+00 1.02D+00 4.80D-02 4.04D-01 7.04D-01 CP: 2.47D-01 6.88D-01 4.77D-01 E= -4819.80090317324 Delta-E= -0.000000238771 Rises=F Damp=F DIIS: error= 8.31D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80090317324 IErMin= 9 ErrMin= 8.31D-06 ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-08 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.120D-01 0.106D-02-0.934D-02 0.284D-01 0.969D-01 Coeff-Com: 0.176D+00 0.290D+00 0.406D+00 Coeff: -0.165D-02 0.120D-01 0.106D-02-0.934D-02 0.284D-01 0.969D-01 Coeff: 0.176D+00 0.290D+00 0.406D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=4.63D-05 DE=-2.39D-07 OVMax= 3.52D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.02D+00 4.89D-02 3.88D-01 5.81D-01 CP: 3.13D-01 7.33D-01 6.36D-01 6.73D-01 E= -4819.80090325060 Delta-E= -0.000000077358 Rises=F Damp=F DIIS: error= 7.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80090325060 IErMin=10 ErrMin= 7.10D-06 ErrMax= 7.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 6.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.661D-02 0.259D-03 0.127D-02-0.750D-02 0.456D-01 Coeff-Com: 0.608D-01 0.178D+00 0.359D+00 0.370D+00 Coeff: 0.173D-03-0.661D-02 0.259D-03 0.127D-02-0.750D-02 0.456D-01 Coeff: 0.608D-01 0.178D+00 0.359D+00 0.370D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=2.64D-05 DE=-7.74D-08 OVMax= 1.33D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.02D+00 4.83D-02 3.91D-01 6.30D-01 CP: 2.99D-01 7.54D-01 7.13D-01 8.77D-01 6.82D-01 E= -4819.80090325125 Delta-E= -0.000000000651 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80090325125 IErMin=11 ErrMin= 3.61D-06 ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.586D-03-0.905D-02-0.149D-02 0.104D-01-0.225D-01 0.160D-01 Coeff-Com: -0.308D-02 0.734D-01 0.197D+00 0.337D+00 0.401D+00 Coeff: 0.586D-03-0.905D-02-0.149D-02 0.104D-01-0.225D-01 0.160D-01 Coeff: -0.308D-02 0.734D-01 0.197D+00 0.337D+00 0.401D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.78D-05 DE=-6.51D-10 OVMax= 7.31D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 1.02D+00 4.88D-02 3.91D-01 6.04D-01 CP: 3.11D-01 7.77D-01 7.55D-01 9.84D-01 1.02D+00 CP: 8.46D-01 E= -4819.80090326406 Delta-E= -0.000000012802 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80090326406 IErMin=12 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-03-0.530D-02-0.104D-02 0.853D-02-0.178D-01 0.214D-03 Coeff-Com: -0.295D-01-0.654D-02 0.271D-01 0.129D+00 0.299D+00 0.596D+00 Coeff: 0.434D-03-0.530D-02-0.104D-02 0.853D-02-0.178D-01 0.214D-03 Coeff: -0.295D-01-0.654D-02 0.271D-01 0.129D+00 0.299D+00 0.596D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.07D-08 MaxDP=1.56D-05 DE=-1.28D-08 OVMax= 6.51D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.53D-08 CP: 1.00D+00 1.02D+00 4.88D-02 3.90D-01 6.14D-01 CP: 3.08D-01 8.05D-01 8.11D-01 1.10D+00 1.20D+00 CP: 1.22D+00 9.29D-01 E= -4819.80090326657 Delta-E= -0.000000002517 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80090326657 IErMin=13 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 2.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-04 0.200D-02-0.763D-03 0.479D-02-0.589D-02-0.440D-02 Coeff-Com: -0.273D-01-0.506D-01-0.107D+00-0.109D+00-0.475D-01 0.523D+00 Coeff-Com: 0.822D+00 Coeff: -0.554D-04 0.200D-02-0.763D-03 0.479D-02-0.589D-02-0.440D-02 Coeff: -0.273D-01-0.506D-01-0.107D+00-0.109D+00-0.475D-01 0.523D+00 Coeff: 0.822D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=2.45D-05 DE=-2.52D-09 OVMax= 8.76D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.02D+00 4.91D-02 3.89D-01 6.03D-01 CP: 3.15D-01 8.36D-01 8.85D-01 1.27D+00 1.51D+00 CP: 1.60D+00 1.59D+00 1.20D+00 E= -4819.80090326873 Delta-E= -0.000000002154 Rises=F Damp=F DIIS: error= 6.62D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80090326873 IErMin=14 ErrMin= 6.62D-07 ErrMax= 6.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03 0.380D-02 0.420D-04-0.133D-04 0.197D-02-0.208D-02 Coeff-Com: -0.125D-01-0.404D-01-0.101D+00-0.147D+00-0.178D+00 0.197D+00 Coeff-Com: 0.671D+00 0.607D+00 Coeff: -0.214D-03 0.380D-02 0.420D-04-0.133D-04 0.197D-02-0.208D-02 Coeff: -0.125D-01-0.404D-01-0.101D+00-0.147D+00-0.178D+00 0.197D+00 Coeff: 0.671D+00 0.607D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.16D-08 MaxDP=1.36D-05 DE=-2.15D-09 OVMax= 4.38D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.02D+00 4.90D-02 3.88D-01 6.07D-01 CP: 3.16D-01 8.54D-01 9.28D-01 1.35D+00 1.69D+00 CP: 1.85D+00 1.87D+00 1.85D+00 1.09D+00 E= -4819.80090327053 Delta-E= -0.000000001804 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80090327053 IErMin=15 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.258D-02 0.357D-04-0.337D-03 0.178D-02 0.761D-03 Coeff-Com: -0.232D-02-0.180D-01-0.499D-01-0.849D-01-0.134D+00 0.201D-01 Coeff-Com: 0.312D+00 0.506D+00 0.447D+00 Coeff: -0.163D-03 0.258D-02 0.357D-04-0.337D-03 0.178D-02 0.761D-03 Coeff: -0.232D-02-0.180D-01-0.499D-01-0.849D-01-0.134D+00 0.201D-01 Coeff: 0.312D+00 0.506D+00 0.447D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=6.82D-06 DE=-1.80D-09 OVMax= 1.48D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 7.56D-09 CP: 1.00D+00 1.02D+00 4.90D-02 3.88D-01 6.03D-01 CP: 3.18D-01 8.58D-01 9.42D-01 1.38D+00 1.75D+00 CP: 1.94D+00 2.01D+00 2.04D+00 1.54D+00 9.15D-01 E= -4819.80090326979 Delta-E= 0.000000000746 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4819.80090327053 IErMin=16 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-04 0.472D-03 0.178D-04-0.182D-03 0.243D-03 0.143D-02 Coeff-Com: 0.322D-02 0.132D-03 0.145D-02-0.968D-02-0.369D-01-0.534D-01 Coeff-Com: -0.296D-01 0.151D+00 0.330D+00 0.641D+00 Coeff: -0.399D-04 0.472D-03 0.178D-04-0.182D-03 0.243D-03 0.143D-02 Coeff: 0.322D-02 0.132D-03 0.145D-02-0.968D-02-0.369D-01-0.534D-01 Coeff: -0.296D-01 0.151D+00 0.330D+00 0.641D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=4.37D-06 DE= 7.46D-10 OVMax= 1.28D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 4.59D-09 CP: 1.00D+00 1.02D+00 4.90D-02 3.88D-01 6.03D-01 CP: 3.19D-01 8.60D-01 9.49D-01 1.40D+00 1.78D+00 CP: 1.99D+00 2.10D+00 2.29D+00 1.86D+00 1.40D+00 CP: 1.12D+00 E= -4819.80090327074 Delta-E= -0.000000000953 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80090327074 IErMin=17 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-04-0.671D-03 0.238D-04-0.701D-05-0.689D-03 0.737D-03 Coeff-Com: 0.400D-02 0.607D-02 0.210D-01 0.248D-01 0.228D-01-0.475D-01 Coeff-Com: -0.152D+00-0.754D-01 0.656D-01 0.509D+00 0.623D+00 Coeff: 0.345D-04-0.671D-03 0.238D-04-0.701D-05-0.689D-03 0.737D-03 Coeff: 0.400D-02 0.607D-02 0.210D-01 0.248D-01 0.228D-01-0.475D-01 Coeff: -0.152D+00-0.754D-01 0.656D-01 0.509D+00 0.623D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=3.70D-06 DE=-9.53D-10 OVMax= 9.38D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 3.27D-09 CP: 1.00D+00 1.02D+00 4.90D-02 3.88D-01 6.04D-01 CP: 3.18D-01 8.60D-01 9.52D-01 1.40D+00 1.79D+00 CP: 2.01D+00 2.15D+00 2.49D+00 2.18D+00 1.73D+00 CP: 1.69D+00 1.18D+00 E= -4819.80090327052 Delta-E= 0.000000000222 Rises=F Damp=F DIIS: error= 7.71D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -4819.80090327074 IErMin=18 ErrMin= 7.71D-08 ErrMax= 7.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-12 BMatP= 1.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-04-0.742D-03-0.708D-04 0.459D-03-0.113D-02-0.907D-04 Coeff-Com: 0.215D-02 0.424D-02 0.167D-01 0.248D-01 0.382D-01-0.710D-02 Coeff-Com: -0.107D+00-0.126D+00-0.127D+00 0.109D+00 0.492D+00 0.682D+00 Coeff: 0.457D-04-0.742D-03-0.708D-04 0.459D-03-0.113D-02-0.907D-04 Coeff: 0.215D-02 0.424D-02 0.167D-01 0.248D-01 0.382D-01-0.710D-02 Coeff: -0.107D+00-0.126D+00-0.127D+00 0.109D+00 0.492D+00 0.682D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.62D-09 MaxDP=2.96D-06 DE= 2.22D-10 OVMax= 7.17D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 2.02D-09 CP: 1.00D+00 1.02D+00 4.90D-02 3.88D-01 6.04D-01 CP: 3.19D-01 8.59D-01 9.52D-01 1.40D+00 1.80D+00 CP: 2.02D+00 2.18D+00 2.63D+00 2.44D+00 2.06D+00 CP: 2.09D+00 1.85D+00 1.14D+00 E= -4819.80090326961 Delta-E= 0.000000000902 Rises=F Damp=F DIIS: error= 5.68D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -4819.80090327074 IErMin=19 ErrMin= 5.68D-08 ErrMax= 5.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 7.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04-0.121D-03-0.320D-04 0.273D-03-0.402D-03-0.764D-03 Coeff-Com: -0.689D-03-0.182D-02-0.185D-02 0.320D-03 0.162D-01 0.282D-01 Coeff-Com: 0.219D-01-0.455D-01-0.180D+00-0.285D+00-0.698D-01 0.595D+00 Coeff-Com: 0.924D+00 Coeff: 0.141D-04-0.121D-03-0.320D-04 0.273D-03-0.402D-03-0.764D-03 Coeff: -0.689D-03-0.182D-02-0.185D-02 0.320D-03 0.162D-01 0.282D-01 Coeff: 0.219D-01-0.455D-01-0.180D+00-0.285D+00-0.698D-01 0.595D+00 Coeff: 0.924D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=3.73D-06 DE= 9.02D-10 OVMax= 9.21D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.50D-09 CP: 1.00D+00 1.02D+00 4.90D-02 3.88D-01 6.05D-01 CP: 3.18D-01 8.58D-01 9.52D-01 1.40D+00 1.80D+00 CP: 2.03D+00 2.21D+00 2.81D+00 2.76D+00 2.47D+00 CP: 2.67D+00 2.60D+00 2.03D+00 1.36D+00 E= -4819.80090327095 Delta-E= -0.000000001332 Rises=F Damp=F DIIS: error= 4.15D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80090327095 IErMin=20 ErrMin= 4.15D-08 ErrMax= 4.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 2.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-05 0.136D-03-0.281D-04 0.174D-03-0.129D-03-0.453D-03 Coeff-Com: -0.109D-02-0.263D-02-0.621D-02-0.744D-02 0.233D-02 0.213D-01 Coeff-Com: 0.482D-01 0.500D-02-0.102D+00-0.235D+00-0.196D+00 0.243D+00 Coeff-Com: 0.696D+00 0.534D+00 Coeff: -0.317D-05 0.136D-03-0.281D-04 0.174D-03-0.129D-03-0.453D-03 Coeff: -0.109D-02-0.263D-02-0.621D-02-0.744D-02 0.233D-02 0.213D-01 Coeff: 0.482D-01 0.500D-02-0.102D+00-0.235D+00-0.196D+00 0.243D+00 Coeff: 0.696D+00 0.534D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=1.25D-06 DE=-1.33D-09 OVMax= 3.06D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.80090326934 Delta-E= 0.000000001604 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80090327095 IErMin=20 ErrMin= 1.80D-08 ErrMax= 1.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-05 0.133D-03 0.229D-04 0.131D-04-0.221D-04-0.533D-03 Coeff-Com: -0.123D-02-0.381D-02-0.559D-02-0.211D-02 0.566D-02 0.279D-01 Coeff-Com: 0.174D-01-0.276D-01-0.846D-01-0.118D+00 0.810D-02 0.250D+00 Coeff-Com: 0.347D+00 0.587D+00 Coeff: -0.674D-05 0.133D-03 0.229D-04 0.131D-04-0.221D-04-0.533D-03 Coeff: -0.123D-02-0.381D-02-0.559D-02-0.211D-02 0.566D-02 0.279D-01 Coeff: 0.174D-01-0.276D-01-0.846D-01-0.118D+00 0.810D-02 0.250D+00 Coeff: 0.347D+00 0.587D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.63D-09 MaxDP=4.19D-07 DE= 1.60D-09 OVMax= 1.18D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 1.63D-09 CP: 1.00D+00 E= -4819.80090327023 Delta-E= -0.000000000888 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.80090327095 IErMin=20 ErrMin= 1.65D-08 ErrMax= 1.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-13 BMatP= 2.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-05 0.701D-04 0.123D-04 0.180D-03 0.228D-04-0.458D-04 Coeff-Com: -0.945D-03-0.231D-02-0.216D-02-0.418D-02 0.603D-02 0.131D-01 Coeff-Com: 0.134D-01 0.187D-01-0.243D-01-0.740D-01-0.499D-01 0.797D-01 Coeff-Com: 0.409D+00 0.618D+00 Coeff: -0.532D-05 0.701D-04 0.123D-04 0.180D-03 0.228D-04-0.458D-04 Coeff: -0.945D-03-0.231D-02-0.216D-02-0.418D-02 0.603D-02 0.131D-01 Coeff: 0.134D-01 0.187D-01-0.243D-01-0.740D-01-0.499D-01 0.797D-01 Coeff: 0.409D+00 0.618D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.70D-10 MaxDP=2.14D-07 DE=-8.88D-10 OVMax= 4.86D-07 SCF Done: E(RB3LYP) = -4819.80090327 A.U. after 22 cycles NFock= 22 Conv=0.77D-09 -V/T= 2.0168 KE= 4.740370788194D+03 PE=-4.868136264762D+04 EE= 2.046458884411D+04 Leave Link 502 at Tue Apr 1 04:44:23 2025, MaxMem= 4026531840 cpu: 9085.4 elap: 505.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 04:44:23 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74647 LenP2D= 215363. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 04:44:24 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 04:44:24 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 04:45:42 2025, MaxMem= 4026531840 cpu: 1413.9 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61397274D+01 1.55641467D+00-7.28282164D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000688481 0.000261695 -0.000671013 2 1 0.000225670 -0.000247859 0.000052847 3 6 0.000040652 0.000120933 -0.000112002 4 1 -0.000039788 0.000009702 0.000137677 5 6 0.000250429 0.000029281 -0.000154271 6 1 -0.000100140 0.000052438 0.000020011 7 1 -0.000016972 -0.000098325 0.000043945 8 6 -0.000059779 -0.000145965 0.000579175 9 7 0.000278413 -0.000289979 -0.000072014 10 6 -0.000367161 0.000214052 -0.000038244 11 1 0.000016644 -0.000064182 0.000040734 12 7 0.000440615 -0.000262389 0.000210489 13 6 -0.000353967 0.000148157 -0.000362032 14 1 0.000088352 -0.000048656 0.000052970 15 6 0.000200987 0.000002651 -0.000446011 16 8 0.000070038 0.000116407 0.000098307 17 7 0.000109291 -0.000071527 0.000156039 18 1 -0.000033893 0.000057301 -0.000035747 19 6 0.000090248 -0.000066876 -0.000146141 20 1 0.000065705 0.000021524 -0.000000554 21 6 -0.000029266 0.000090367 -0.000165624 22 1 -0.000017392 0.000011414 -0.000117579 23 1 0.000092908 0.000001267 0.000014708 24 16 0.000126502 0.000042415 0.000078408 25 6 0.000062680 -0.000026930 0.000113872 26 8 -0.000061996 0.000045763 0.000064970 27 7 0.000285591 0.000052907 0.000178243 28 1 -0.000000166 -0.000036975 -0.000043205 29 6 -0.000167572 -0.000082277 0.000129085 30 1 0.000061216 0.000013796 0.000028128 31 6 0.000145538 0.000053257 0.000009067 32 1 0.000026834 0.000042916 -0.000018668 33 1 0.000017481 -0.000033117 -0.000015181 34 16 0.000015139 -0.000068842 0.000020046 35 6 -0.000211356 -0.000145597 -0.000609981 36 8 0.000049044 0.000134811 0.000266483 37 7 0.000237271 -0.000079424 0.000346086 38 1 0.000024782 -0.000022294 -0.000135609 39 6 -0.000075952 0.000588241 0.000027092 40 1 0.000017373 -0.000073618 -0.000007191 41 6 -0.000089096 0.000045298 -0.000087748 42 1 -0.000033038 -0.000030140 0.000003766 43 1 0.000000933 -0.000006385 -0.000039888 44 6 0.000025642 -0.000014410 0.000144916 45 7 0.000036943 -0.000074699 0.000028309 46 6 -0.000070715 -0.000034188 -0.000130839 47 1 -0.000009290 -0.000013837 0.000001131 48 7 -0.000111049 0.000008774 0.000303913 49 6 0.000054699 0.000101001 -0.000253973 50 1 0.000017597 0.000015622 0.000001628 51 6 0.000347117 -0.001302289 0.000067946 52 8 -0.000105985 0.000585825 -0.000005477 53 26 -0.000114668 0.000110216 0.000016550 54 6 0.000056195 -0.000087642 0.000003793 55 6 -0.000165116 0.000058939 0.000047257 56 6 -0.000112692 0.000021326 -0.000094948 57 6 0.000013593 -0.000056421 0.000085873 58 7 -0.000003748 -0.000040898 0.000159568 59 6 -0.000148314 0.000256593 -0.000079423 60 6 0.000156178 -0.000001836 -0.000041541 61 6 -0.000198208 0.000022153 0.000269064 62 6 0.000115195 -0.000008280 -0.000167831 63 6 -0.000178570 -0.000092347 0.000069814 64 6 -0.000208489 -0.000480371 0.000063456 65 6 0.000024745 0.000254185 0.000083121 66 6 0.000526864 -0.000354315 0.000277908 67 8 -0.000394061 -0.000039571 -0.000139905 68 8 0.000072266 0.000140846 -0.000167516 69 7 -0.000006289 0.000162368 -0.000041626 70 6 0.000221602 0.000000953 -0.000028607 71 6 -0.000155160 -0.000049476 0.000012922 72 6 0.000249000 -0.000044492 0.000119885 73 6 -0.000127918 -0.000328180 -0.000031881 74 6 -0.000034082 -0.000032838 0.000003517 75 6 -0.000259917 -0.000037959 0.000056777 76 6 0.000094385 0.000096323 -0.000058017 77 7 -0.000066704 -0.000022614 -0.000075337 78 6 0.000153412 0.000060487 0.000186049 79 6 -0.000024265 0.000007735 -0.000262236 80 6 -0.000170135 -0.000092693 0.000085824 81 6 0.000059735 -0.000039378 0.000029583 82 6 0.000033275 0.000096259 -0.000085260 83 6 -0.000169061 0.000133118 0.000030850 84 6 0.000062468 -0.000094830 -0.000040794 85 7 0.000184991 -0.000065100 0.000029812 86 6 -0.000085864 0.000154174 -0.000022352 87 6 0.000079708 -0.000115913 -0.000167098 88 6 -0.000008703 0.000021700 0.000327253 89 6 -0.000126293 0.000223685 -0.000230702 90 6 0.000015935 0.000046997 0.000083222 91 6 -0.000155552 -0.000081486 -0.000201370 92 6 -0.000270971 0.000505528 0.000183473 93 6 -0.000739939 -0.000164124 -0.001310203 94 8 0.000598076 -0.000650148 0.000319912 95 8 0.000498691 0.000302280 0.000806294 96 1 0.000002733 -0.000004792 0.000018702 97 1 0.000011641 0.000010906 -0.000031825 98 1 0.000003619 -0.000001269 -0.000026774 99 1 -0.000095047 -0.000021420 0.000018196 100 1 0.000054418 -0.000080093 0.000068731 101 1 0.000045394 -0.000036071 0.000060431 102 1 0.000019473 0.000005759 0.000003602 103 1 0.000003299 0.000006275 0.000004728 104 1 0.000012242 0.000024271 -0.000011410 105 1 -0.000029579 0.000112096 0.000080125 106 1 0.000084950 0.000100741 -0.000006382 107 1 0.000068654 -0.000034143 -0.000078386 108 1 0.000032535 -0.000112184 -0.000058507 109 1 0.000048059 -0.000102129 0.000012212 110 1 -0.000034874 0.000025857 0.000018590 111 1 -0.000048023 0.000078951 -0.000010786 112 1 -0.000013894 -0.000039249 -0.000003387 113 1 -0.000007355 -0.000033162 0.000002442 114 1 -0.000006073 0.000006005 0.000002378 115 1 0.000004136 0.000013455 0.000021282 116 1 0.000075733 0.000115811 -0.000009234 117 1 0.000054349 -0.000027824 -0.000156531 118 1 0.000064010 0.000086425 0.000035780 119 1 0.000000218 0.000001314 0.000038650 120 1 0.000029414 0.000105792 -0.000045681 121 1 -0.000062400 0.000191779 -0.000039092 122 1 -0.000024382 0.000030170 -0.000015392 123 1 -0.000003517 -0.000030947 -0.000051303 124 1 0.000041780 -0.000008131 -0.000016429 125 1 -0.000107885 -0.000030340 0.000002417 126 1 0.000002042 -0.000015316 -0.000055031 127 1 0.000044692 0.000030790 0.000084226 128 6 0.000948427 -0.000217805 0.000471780 129 8 -0.000373475 0.000218312 0.000003246 130 6 0.000296041 0.000035544 0.000115754 131 1 -0.000082006 -0.000008059 -0.000044757 132 1 -0.000152922 0.000067034 -0.000107890 133 1 -0.000068586 -0.000006760 -0.000027466 134 7 -0.000445510 0.000086727 0.000071517 135 1 0.000124338 -0.000002957 0.000181485 136 1 -0.000004340 -0.000078340 0.000031905 137 6 -0.000126920 0.000026969 -0.000014229 138 8 -0.000051399 0.000028653 -0.000039235 139 6 -0.000075246 -0.000027135 0.000011658 140 1 0.000033917 0.000043835 -0.000040599 141 1 -0.000001979 -0.000018320 0.000009969 142 1 0.000032298 0.000038748 0.000039863 143 7 -0.000173701 -0.000080633 -0.000093754 144 1 0.000027931 -0.000211864 0.000087936 145 1 -0.000027762 -0.000043779 -0.000077790 146 6 -0.000086217 0.000442858 -0.000147850 147 8 -0.000113283 -0.000286184 -0.000011330 148 6 -0.000010529 0.000129578 0.000023115 149 1 -0.000063407 0.000088417 -0.000058865 150 1 0.000021116 -0.000158939 -0.000018903 151 1 0.000031894 -0.000134673 0.000099446 152 7 0.000022382 0.000436624 -0.000025045 153 1 -0.000062469 0.000030081 0.000090073 154 1 -0.000059827 0.000010749 -0.000042506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310203 RMS 0.000190364 Leave Link 716 at Tue Apr 1 04:45:42 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001153418 RMS 0.000152880 Search for a local minimum. Step number 31 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15288D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -4.02D-05 DEPred=-4.05D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 7.03D-02 DXNew= 1.1382D+00 2.1098D-01 Trust test= 9.91D-01 RLast= 7.03D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 ITU= 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00043 0.00070 0.00205 0.00251 0.00266 Eigenvalues --- 0.00273 0.00280 0.00316 0.00329 0.00336 Eigenvalues --- 0.00399 0.00471 0.00483 0.00498 0.00521 Eigenvalues --- 0.00532 0.00618 0.00643 0.00699 0.00728 Eigenvalues --- 0.00747 0.00782 0.00786 0.00807 0.00832 Eigenvalues --- 0.00924 0.00957 0.00971 0.01067 0.01096 Eigenvalues --- 0.01098 0.01148 0.01211 0.01236 0.01286 Eigenvalues --- 0.01300 0.01323 0.01359 0.01372 0.01381 Eigenvalues --- 0.01411 0.01421 0.01429 0.01441 0.01481 Eigenvalues --- 0.01491 0.01531 0.01560 0.01576 0.01607 Eigenvalues --- 0.01630 0.01654 0.01696 0.01718 0.01740 Eigenvalues --- 0.01807 0.01839 0.01883 0.01896 0.01899 Eigenvalues --- 0.01935 0.01939 0.01942 0.01957 0.01998 Eigenvalues --- 0.02007 0.02020 0.02034 0.02043 0.02071 Eigenvalues --- 0.02078 0.02081 0.02116 0.02126 0.02167 Eigenvalues --- 0.02168 0.02186 0.02198 0.02202 0.02214 Eigenvalues --- 0.02226 0.02247 0.02293 0.02381 0.02391 Eigenvalues --- 0.02437 0.02570 0.02628 0.02693 0.02711 Eigenvalues --- 0.02870 0.02974 0.03059 0.03185 0.03344 Eigenvalues --- 0.03658 0.03687 0.03827 0.03876 0.04004 Eigenvalues --- 0.04192 0.04259 0.04416 0.04449 0.04591 Eigenvalues --- 0.04739 0.04765 0.04848 0.04864 0.04984 Eigenvalues --- 0.05038 0.05130 0.05174 0.05325 0.05365 Eigenvalues --- 0.05386 0.05418 0.05430 0.05441 0.05500 Eigenvalues --- 0.05575 0.05643 0.05652 0.05690 0.05709 Eigenvalues --- 0.05784 0.05840 0.05935 0.06000 0.06122 Eigenvalues --- 0.06213 0.06306 0.06482 0.06709 0.06844 Eigenvalues --- 0.06853 0.06941 0.06968 0.07086 0.07106 Eigenvalues --- 0.07111 0.07156 0.07194 0.07202 0.07205 Eigenvalues --- 0.07226 0.07296 0.07360 0.07394 0.07424 Eigenvalues --- 0.07539 0.07566 0.07948 0.08620 0.09217 Eigenvalues --- 0.09421 0.09488 0.09522 0.09545 0.09596 Eigenvalues --- 0.09730 0.09749 0.10044 0.11055 0.11227 Eigenvalues --- 0.11391 0.11707 0.12070 0.12434 0.12891 Eigenvalues --- 0.12992 0.13014 0.13245 0.13309 0.13425 Eigenvalues --- 0.13493 0.13996 0.14272 0.14568 0.15160 Eigenvalues --- 0.15665 0.15712 0.15776 0.15816 0.15911 Eigenvalues --- 0.15959 0.15976 0.15980 0.15982 0.15991 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16005 0.16008 0.16010 0.16015 Eigenvalues --- 0.16022 0.16024 0.16038 0.16043 0.16066 Eigenvalues --- 0.16128 0.16145 0.16215 0.16419 0.16520 Eigenvalues --- 0.16898 0.17228 0.17535 0.17695 0.17908 Eigenvalues --- 0.18063 0.18975 0.19167 0.19290 0.19393 Eigenvalues --- 0.19542 0.19741 0.20008 0.20215 0.20663 Eigenvalues --- 0.20895 0.21171 0.21358 0.21813 0.21962 Eigenvalues --- 0.22043 0.22168 0.22591 0.22737 0.22810 Eigenvalues --- 0.22901 0.23042 0.23248 0.23335 0.23391 Eigenvalues --- 0.23617 0.23730 0.23750 0.23795 0.23818 Eigenvalues --- 0.23849 0.23882 0.24050 0.24372 0.24402 Eigenvalues --- 0.24419 0.24586 0.24714 0.24773 0.24884 Eigenvalues --- 0.24893 0.24906 0.24943 0.24957 0.24964 Eigenvalues --- 0.24977 0.24983 0.24991 0.24994 0.24996 Eigenvalues --- 0.24997 0.24997 0.25004 0.25012 0.25036 Eigenvalues --- 0.25069 0.25097 0.25141 0.25262 0.25493 Eigenvalues --- 0.25624 0.25835 0.26244 0.26466 0.26572 Eigenvalues --- 0.26832 0.27331 0.27716 0.27890 0.28200 Eigenvalues --- 0.28260 0.28418 0.28558 0.28690 0.28789 Eigenvalues --- 0.29076 0.29433 0.29778 0.30314 0.30501 Eigenvalues --- 0.30585 0.30850 0.31323 0.31532 0.31878 Eigenvalues --- 0.32324 0.32419 0.32475 0.32544 0.32611 Eigenvalues --- 0.32823 0.32945 0.33063 0.33333 0.33863 Eigenvalues --- 0.33878 0.33901 0.33909 0.33933 0.33945 Eigenvalues --- 0.33963 0.33973 0.33981 0.33989 0.33997 Eigenvalues --- 0.34045 0.34069 0.34113 0.34133 0.34146 Eigenvalues --- 0.34182 0.34190 0.34194 0.34199 0.34212 Eigenvalues --- 0.34216 0.34231 0.34266 0.34277 0.34282 Eigenvalues --- 0.34292 0.34298 0.34323 0.34331 0.34377 Eigenvalues --- 0.34403 0.34410 0.34419 0.34426 0.34440 Eigenvalues --- 0.34459 0.34471 0.34484 0.34487 0.34499 Eigenvalues --- 0.34510 0.34518 0.34525 0.34532 0.34573 Eigenvalues --- 0.34598 0.34613 0.34628 0.34756 0.34838 Eigenvalues --- 0.34889 0.35514 0.35525 0.35640 0.35722 Eigenvalues --- 0.35757 0.36060 0.36095 0.36125 0.36195 Eigenvalues --- 0.36294 0.36394 0.36509 0.36854 0.37474 Eigenvalues --- 0.37720 0.38681 0.38806 0.38817 0.39533 Eigenvalues --- 0.39767 0.40722 0.41010 0.42002 0.42417 Eigenvalues --- 0.42819 0.43064 0.43160 0.44538 0.44656 Eigenvalues --- 0.44821 0.45061 0.45162 0.45300 0.45371 Eigenvalues --- 0.45462 0.45637 0.45947 0.45955 0.46047 Eigenvalues --- 0.46168 0.46504 0.46564 0.47287 0.47606 Eigenvalues --- 0.48069 0.48480 0.48718 0.48828 0.48949 Eigenvalues --- 0.49023 0.49376 0.50231 0.50589 0.50867 Eigenvalues --- 0.51298 0.51603 0.51819 0.52246 0.52961 Eigenvalues --- 0.53213 0.54175 0.54846 0.57996 0.59423 Eigenvalues --- 0.61331 0.62003 0.76804 0.79301 0.81214 Eigenvalues --- 0.82551 0.89987 0.91148 0.91490 0.92272 Eigenvalues --- 0.93074 0.93577 0.93707 1.00104 1.41025 Eigenvalues --- 4.09098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.61840621D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.02D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9260482829D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 5.35D-05 Info= 0 Equed=N FErr= 9.86D-13 BErr= 8.74D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.01601 -0.64015 -0.73037 0.39967 -0.38556 RFO-DIIS coefs: 0.32218 -0.11856 0.07953 -0.06720 0.12444 Iteration 1 RMS(Cart)= 0.01380569 RMS(Int)= 0.00007056 Iteration 2 RMS(Cart)= 0.00011620 RMS(Int)= 0.00001344 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001344 ITry= 1 IFail=0 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94289 0.00032 -0.00026 0.00053 0.00028 1.94316 R2 2.76988 0.00016 -0.00032 0.00029 -0.00003 2.76985 R3 2.59656 -0.00067 0.00009 -0.00089 -0.00080 2.59576 R4 2.06858 0.00007 -0.00002 0.00018 0.00016 2.06874 R5 2.94721 0.00036 0.00105 -0.00008 0.00097 2.94819 R6 2.89947 0.00009 0.00018 0.00052 0.00069 2.90016 R7 2.07617 -0.00010 -0.00010 -0.00023 -0.00033 2.07584 R8 2.06695 0.00001 -0.00011 0.00005 -0.00006 2.06689 R9 2.82849 0.00033 0.00016 0.00029 0.00045 2.82894 R10 2.62116 0.00022 -0.00011 0.00053 0.00042 2.62158 R11 2.60769 0.00008 0.00021 -0.00012 0.00009 2.60777 R12 2.50811 0.00001 -0.00010 0.00001 -0.00008 2.50803 R13 2.03915 0.00002 0.00004 0.00007 0.00011 2.03926 R14 2.58805 -0.00013 0.00017 -0.00021 -0.00004 2.58800 R15 2.59466 -0.00001 -0.00005 -0.00013 -0.00017 2.59449 R16 3.74550 0.00008 -0.00118 0.00000 -0.00117 3.74433 R17 2.03777 -0.00002 -0.00001 -0.00006 -0.00007 2.03770 R18 2.31532 0.00013 0.00003 0.00018 0.00022 2.31553 R19 2.58460 -0.00041 -0.00159 -0.00037 -0.00196 2.58263 R20 1.91553 -0.00005 0.00007 -0.00008 -0.00002 1.91552 R21 2.76204 0.00014 0.00033 0.00011 0.00043 2.76248 R22 2.59802 0.00021 0.00045 0.00031 0.00076 2.59878 R23 2.06839 0.00004 0.00009 0.00004 0.00012 2.06851 R24 2.91253 -0.00005 0.00079 -0.00014 0.00065 2.91319 R25 2.91311 0.00016 -0.00057 0.00103 0.00045 2.91357 R26 2.06987 -0.00005 0.00005 -0.00018 -0.00014 2.06974 R27 2.06586 0.00004 0.00003 0.00000 0.00003 2.06589 R28 3.46575 0.00028 -0.00032 0.00150 0.00118 3.46693 R29 3.56998 -0.00006 -0.00104 0.00038 -0.00066 3.56932 R30 2.33146 -0.00007 0.00032 -0.00006 0.00025 2.33171 R31 2.54393 0.00033 -0.00023 0.00048 0.00025 2.54418 R32 1.91000 -0.00003 -0.00000 -0.00002 -0.00002 1.90998 R33 2.74163 0.00007 -0.00031 0.00019 -0.00012 2.74150 R34 2.58523 0.00015 -0.00047 0.00046 -0.00001 2.58521 R35 2.06883 -0.00006 0.00017 -0.00021 -0.00003 2.06880 R36 2.90979 -0.00002 -0.00014 0.00018 0.00004 2.90983 R37 2.91585 -0.00016 0.00003 -0.00058 -0.00055 2.91530 R38 2.06797 -0.00000 0.00003 -0.00002 0.00000 2.06797 R39 2.06521 0.00003 -0.00009 0.00014 0.00004 2.06526 R40 3.48288 -0.00024 0.00007 -0.00064 -0.00057 3.48231 R41 3.56393 -0.00020 -0.00060 -0.00076 -0.00136 3.56257 R42 2.33845 -0.00028 0.00026 -0.00038 -0.00012 2.33832 R43 2.55440 0.00016 -0.00031 0.00041 0.00010 2.55449 R44 1.93030 -0.00010 -0.00003 -0.00020 -0.00023 1.93008 R45 2.76744 -0.00025 0.00084 -0.00137 -0.00053 2.76691 R46 2.06584 0.00005 -0.00006 0.00016 0.00010 2.06594 R47 2.90896 -0.00022 -0.00032 -0.00047 -0.00079 2.90816 R48 2.91409 -0.00004 -0.00033 0.00015 -0.00018 2.91391 R49 2.06496 -0.00001 -0.00001 0.00010 0.00009 2.06505 R50 2.07502 -0.00000 -0.00001 -0.00002 -0.00003 2.07499 R51 2.82982 -0.00002 -0.00033 -0.00007 -0.00040 2.82942 R52 2.61348 0.00010 0.00011 0.00016 0.00027 2.61375 R53 2.61903 -0.00016 0.00014 -0.00052 -0.00037 2.61866 R54 2.49570 0.00010 -0.00046 0.00036 -0.00009 2.49561 R55 2.04058 -0.00000 0.00003 -0.00007 -0.00003 2.04055 R56 2.61614 0.00014 0.00034 0.00025 0.00059 2.61673 R57 2.58221 -0.00025 0.00032 -0.00059 -0.00027 2.58194 R58 3.69672 -0.00000 -0.00089 0.00001 -0.00088 3.69584 R59 2.03685 0.00001 0.00001 0.00007 0.00008 2.03693 R60 2.33520 0.00003 -0.00013 0.00017 0.00004 2.33524 R61 2.56995 -0.00006 0.00002 -0.00026 -0.00024 2.56970 R62 3.67516 -0.00008 -0.00121 0.00035 -0.00085 3.67431 R63 3.84253 -0.00010 -0.00062 -0.00038 -0.00100 3.84153 R64 3.92311 0.00007 0.00128 -0.00057 0.00072 3.92383 R65 3.84942 0.00011 0.00090 0.00016 0.00107 3.85048 R66 2.61607 0.00007 -0.00016 0.00016 -0.00000 2.61606 R67 2.64651 -0.00002 0.00012 -0.00007 0.00004 2.64655 R68 2.06275 -0.00003 -0.00004 -0.00038 -0.00041 2.06234 R69 2.61385 0.00004 0.00045 -0.00002 0.00042 2.61427 R70 2.63565 -0.00008 -0.00036 -0.00004 -0.00040 2.63525 R71 2.04835 0.00001 0.00002 0.00002 0.00004 2.04839 R72 2.63310 0.00011 0.00040 -0.00020 0.00020 2.63330 R73 2.63280 -0.00010 -0.00025 -0.00029 -0.00055 2.63226 R74 2.04894 -0.00005 -0.00010 -0.00004 -0.00014 2.04880 R75 2.65113 -0.00006 -0.00006 -0.00005 -0.00012 2.65101 R76 2.61297 -0.00000 0.00022 -0.00015 0.00007 2.61304 R77 2.04913 0.00003 0.00005 0.00003 0.00008 2.04921 R78 2.62511 -0.00010 -0.00002 -0.00027 -0.00028 2.62483 R79 2.60779 -0.00008 -0.00001 -0.00015 -0.00015 2.60764 R80 2.75300 0.00009 -0.00020 0.00041 0.00021 2.75321 R81 2.59024 0.00034 -0.00009 0.00049 0.00039 2.59063 R82 2.83560 0.00019 -0.00073 0.00071 -0.00003 2.83557 R83 2.74637 -0.00002 -0.00007 -0.00012 -0.00019 2.74618 R84 2.83004 -0.00001 0.00015 -0.00009 0.00006 2.83010 R85 2.07349 0.00012 0.00014 0.00027 0.00041 2.07389 R86 2.08043 -0.00012 -0.00012 -0.00027 -0.00039 2.08004 R87 2.07314 0.00010 -0.00021 0.00037 0.00016 2.07330 R88 2.93576 0.00039 0.00053 0.00120 0.00173 2.93749 R89 2.06774 -0.00011 0.00002 -0.00029 -0.00027 2.06747 R90 2.07183 -0.00000 -0.00006 -0.00006 -0.00012 2.07171 R91 2.92265 0.00015 -0.00011 0.00046 0.00035 2.92300 R92 2.07401 -0.00003 -0.00051 0.00006 -0.00045 2.07356 R93 2.07061 0.00002 0.00025 -0.00002 0.00023 2.07084 R94 2.37990 -0.00034 0.00023 -0.00033 -0.00010 2.37980 R95 2.38524 -0.00023 -0.00037 -0.00016 -0.00053 2.38471 R96 2.57818 0.00008 0.00040 0.00006 0.00046 2.57865 R97 2.59574 -0.00022 -0.00021 -0.00035 -0.00056 2.59518 R98 2.73227 0.00007 0.00033 0.00013 0.00046 2.73273 R99 2.60340 -0.00007 -0.00022 -0.00005 -0.00027 2.60313 R100 2.83766 -0.00000 -0.00008 -0.00002 -0.00010 2.83755 R101 2.75470 0.00001 0.00020 -0.00020 -0.00000 2.75470 R102 2.83555 -0.00003 0.00020 -0.00004 0.00016 2.83571 R103 2.07091 -0.00000 0.00003 -0.00002 0.00002 2.07093 R104 2.07735 0.00001 -0.00004 0.00002 -0.00001 2.07734 R105 2.06565 -0.00001 -0.00006 0.00001 -0.00005 2.06560 R106 2.90203 0.00008 0.00007 0.00013 0.00020 2.90223 R107 2.06463 -0.00005 0.00001 -0.00012 -0.00011 2.06452 R108 2.06667 0.00002 0.00009 -0.00001 0.00008 2.06675 R109 2.06981 -0.00000 0.00003 -0.00002 0.00001 2.06982 R110 2.07135 0.00002 -0.00009 0.00008 -0.00001 2.07134 R111 2.58253 -0.00007 -0.00026 0.00002 -0.00025 2.58229 R112 2.56829 0.00001 -0.00013 0.00005 -0.00008 2.56820 R113 2.73655 0.00009 0.00018 -0.00009 0.00009 2.73665 R114 2.60332 -0.00008 -0.00012 -0.00039 -0.00051 2.60280 R115 2.83860 -0.00002 -0.00016 0.00001 -0.00015 2.83845 R116 2.75734 0.00016 0.00047 0.00026 0.00073 2.75806 R117 2.83704 0.00018 0.00047 -0.00028 0.00018 2.83723 R118 2.07465 0.00007 0.00017 0.00010 0.00027 2.07492 R119 2.07680 -0.00001 -0.00003 -0.00001 -0.00004 2.07676 R120 2.06592 -0.00008 -0.00028 -0.00006 -0.00034 2.06558 R121 2.90549 -0.00003 0.00016 -0.00016 0.00000 2.90549 R122 2.06296 0.00005 0.00008 0.00004 0.00012 2.06308 R123 2.06650 0.00004 -0.00003 0.00010 0.00007 2.06657 R124 2.07033 -0.00004 -0.00002 0.00007 0.00006 2.07038 R125 2.07241 -0.00001 -0.00007 -0.00000 -0.00007 2.07234 R126 2.60755 0.00008 -0.00011 0.00019 0.00008 2.60764 R127 2.56017 -0.00003 -0.00011 -0.00019 -0.00030 2.55988 R128 2.75101 0.00004 -0.00008 0.00040 0.00032 2.75133 R129 2.58505 -0.00001 0.00028 -0.00011 0.00016 2.58521 R130 2.83416 -0.00004 0.00003 -0.00014 -0.00012 2.83404 R131 2.76662 -0.00004 0.00011 -0.00088 -0.00077 2.76585 R132 2.83131 0.00028 0.00039 0.00006 0.00045 2.83176 R133 2.07594 -0.00000 -0.00006 0.00001 -0.00005 2.07589 R134 2.07640 0.00002 -0.00001 0.00006 0.00005 2.07645 R135 2.06736 0.00002 -0.00008 0.00008 -0.00000 2.06736 R136 2.94149 0.00014 0.00008 -0.00035 -0.00027 2.94122 R137 2.07278 -0.00001 -0.00000 -0.00003 -0.00003 2.07274 R138 2.06991 0.00001 -0.00009 0.00013 0.00004 2.06995 R139 2.97690 0.00057 0.00367 -0.00037 0.00330 2.98019 R140 2.07615 -0.00006 -0.00016 -0.00021 -0.00037 2.07578 R141 2.06827 -0.00001 -0.00004 0.00011 0.00007 2.06834 R142 2.37901 0.00045 -0.00011 0.00060 0.00049 2.37950 R143 2.36501 -0.00071 -0.00154 -0.00007 -0.00161 2.36340 R144 2.32221 0.00041 -0.00025 0.00040 0.00015 2.32236 R145 2.87610 -0.00001 0.00004 0.00000 0.00004 2.87615 R146 2.06945 -0.00006 -0.00033 -0.00006 -0.00039 2.06906 R147 2.07367 -0.00002 -0.00005 -0.00012 -0.00017 2.07350 R148 2.06347 0.00005 0.00027 0.00011 0.00038 2.06385 R149 1.90980 -0.00015 -0.00049 -0.00019 -0.00067 1.90913 R150 1.90860 -0.00008 -0.00040 -0.00002 -0.00042 1.90818 R151 2.31139 0.00006 -0.00008 0.00012 0.00003 2.31142 R152 2.87890 0.00003 0.00005 -0.00000 0.00004 2.87894 R153 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0.01439 -0.00997 0.00442 1.96209 D426 -2.26424 -0.00000 0.01415 -0.00903 0.00512 -2.25912 D427 0.64571 0.00013 -0.01410 -0.00150 -0.01562 0.63009 D428 -2.52536 -0.00015 -0.01381 -0.00397 -0.01779 -2.54315 D429 -1.45502 -0.00002 -0.01861 -0.00094 -0.01954 -1.47456 D430 1.65709 -0.00030 -0.01831 -0.00341 -0.02171 1.63538 D431 2.82716 0.00016 -0.01663 -0.00076 -0.01739 2.80977 D432 -0.34391 -0.00011 -0.01633 -0.00323 -0.01956 -0.36348 D433 -0.65746 0.00001 0.02103 -0.00344 0.01757 -0.63989 D434 1.41297 0.00015 0.02270 -0.00202 0.02070 1.43367 D435 -2.79170 0.00000 0.01998 -0.00290 0.01709 -2.77462 D436 2.49571 -0.00002 0.01607 -0.00217 0.01388 2.50959 D437 -1.71704 0.00012 0.01774 -0.00075 0.01701 -1.70003 D438 0.36147 -0.00003 0.01502 -0.00163 0.01340 0.37487 D439 -2.02535 -0.00004 -0.00530 -0.00369 -0.00898 -2.03433 D440 0.09489 -0.00004 -0.00517 -0.00364 -0.00881 0.08608 D441 2.22248 -0.00004 -0.00528 -0.00374 -0.00901 2.21346 D442 1.08069 -0.00002 -0.00508 -0.00407 -0.00915 1.07155 D443 -3.08225 -0.00002 -0.00495 -0.00403 -0.00898 -3.09123 D444 -0.95467 -0.00002 -0.00506 -0.00412 -0.00918 -0.96385 D445 -1.59060 0.00006 -0.01289 0.00475 -0.00815 -1.59874 D446 0.51344 0.00001 -0.01161 0.00349 -0.00812 0.50531 D447 2.62545 0.00011 -0.01323 0.00539 -0.00784 2.61762 D448 1.53778 -0.00005 -0.00915 0.00002 -0.00913 1.52866 D449 -2.64137 -0.00009 -0.00787 -0.00123 -0.00910 -2.65047 D450 -0.52935 0.00001 -0.00948 0.00067 -0.00882 -0.53817 Item Value Threshold Converged? Maximum Force 0.001153 0.002500 YES RMS Force 0.000153 0.001667 YES Maximum Displacement 0.107284 0.010000 NO RMS Displacement 0.013816 0.006667 NO Predicted change in Energy=-6.672263D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 04:45:43 2025, MaxMem= 4026531840 cpu: 7.1 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.452311 6.387635 18.183485 2 1 0 21.886917 5.455753 18.175305 3 6 0 21.304026 6.944527 19.531179 4 1 0 20.237665 7.050064 19.755169 5 6 0 21.951174 5.980278 20.572994 6 1 0 23.043204 6.046159 20.473945 7 1 0 21.688192 6.353514 21.566886 8 6 0 21.510718 4.563328 20.374789 9 7 0 22.005123 3.830400 19.305710 10 6 0 21.329046 2.689324 19.353700 11 1 0 21.483985 1.873871 18.664099 12 7 0 20.429374 2.612426 20.383380 13 6 0 20.554211 3.816278 21.031555 14 1 0 19.958490 4.061549 21.896253 15 6 0 21.905113 8.347248 19.693578 16 8 0 21.645758 9.046897 20.665510 17 7 0 13.083157 3.010668 26.347526 18 1 0 13.570879 2.900323 27.229248 19 6 0 13.911713 2.832438 25.156432 20 1 0 14.201121 3.804403 24.744488 21 6 0 15.165378 2.014846 25.525722 22 1 0 14.863078 1.060192 25.969388 23 1 0 15.737989 1.787332 24.622675 24 16 0 16.294077 2.831747 26.719266 25 6 0 13.190236 2.097170 24.009272 26 8 0 13.505319 2.365642 22.846893 27 7 0 12.222949 3.595137 20.091789 28 1 0 12.994088 4.208523 20.316858 29 6 0 12.334327 2.773704 18.901204 30 1 0 11.487214 2.979049 18.238833 31 6 0 13.665732 3.034155 18.172812 32 1 0 14.499848 2.727214 18.811233 33 1 0 13.684801 2.424493 17.265976 34 16 0 13.901359 4.814453 17.759555 35 6 0 12.252533 1.262076 19.198265 36 8 0 11.754610 0.494543 18.365142 37 7 0 12.818237 0.853881 20.356135 38 1 0 13.076306 1.531881 21.075077 39 6 0 12.846104 -0.562651 20.725595 40 1 0 12.981093 -1.128711 19.800096 41 6 0 13.999545 -0.895096 21.688596 42 1 0 13.876156 -0.327965 22.614502 43 1 0 13.893972 -1.956392 21.949727 44 6 0 15.360099 -0.650868 21.113232 45 7 0 15.902026 -1.473165 20.142045 46 6 0 17.095497 -0.954763 19.916391 47 1 0 17.810941 -1.370483 19.222629 48 7 0 17.396657 0.151169 20.693340 49 6 0 16.270936 0.339581 21.444367 50 1 0 16.173835 1.154547 22.143123 51 6 0 11.464218 -0.892172 21.325177 52 8 0 11.220359 -0.866080 22.536351 53 26 0 19.013094 1.250881 20.640940 54 6 0 20.757284 -1.046279 18.813775 55 6 0 20.288395 0.029796 23.507595 56 6 0 17.260939 3.635697 22.428290 57 6 0 17.684511 2.520236 17.741284 58 7 0 20.256930 -0.182206 21.064820 59 6 0 20.907606 -1.042752 20.189946 60 6 0 21.754986 -1.981535 20.913344 61 6 0 21.607311 -1.680758 22.242666 62 6 0 20.681980 -0.562978 22.321195 63 6 0 22.244496 -2.359657 23.415683 64 6 0 22.616363 -3.032792 20.277382 65 6 0 24.049532 -2.552062 19.915112 66 6 0 25.118500 -2.793339 21.006733 67 8 0 26.241707 -2.264039 20.796562 68 8 0 24.847341 -3.516296 22.004870 69 7 0 18.807598 1.746680 22.601665 70 6 0 19.415509 1.108799 23.643578 71 6 0 19.039279 1.698578 24.909206 72 6 0 18.178137 2.731106 24.609428 73 6 0 18.042332 2.742042 23.158086 74 6 0 19.533196 1.230175 26.247621 75 6 0 17.495713 3.689319 25.541040 76 6 0 18.451016 4.517621 26.412807 77 7 0 17.723367 2.808596 20.170235 78 6 0 17.114859 3.665713 21.043365 79 6 0 16.281510 4.615810 20.336226 80 6 0 16.410451 4.316880 18.997908 81 6 0 17.310357 3.170020 18.926944 82 6 0 15.449448 5.673308 21.003690 83 6 0 15.778894 4.977873 17.806936 84 6 0 16.091784 6.476494 17.664797 85 7 0 19.170690 0.797551 18.660681 86 6 0 18.528357 1.431881 17.617051 87 6 0 18.893400 0.814472 16.350038 88 6 0 19.773157 -0.191616 16.642162 89 6 0 19.925942 -0.175934 18.097708 90 6 0 18.371483 1.237771 15.009309 91 6 0 20.463665 -1.168545 15.739764 92 6 0 19.887608 -2.612646 15.811782 93 6 0 20.987532 -3.703054 16.108878 94 8 0 21.904415 -3.348733 16.895842 95 8 0 20.788752 -4.803050 15.547949 96 1 0 17.282678 1.110849 14.937697 97 1 0 18.586727 2.294425 14.798282 98 1 0 18.823136 0.643170 14.209749 99 1 0 14.899088 5.257576 21.858018 100 1 0 16.064608 6.499992 21.385671 101 1 0 14.718114 6.098815 20.311685 102 1 0 19.612075 0.137664 26.281750 103 1 0 20.531403 1.629691 26.476502 104 1 0 18.855095 1.532641 27.049803 105 1 0 22.529618 -1.637821 24.191617 106 1 0 21.555430 -3.080298 23.881971 107 1 0 23.148905 -2.893990 23.099048 108 1 0 19.163703 -2.691951 16.634142 109 1 0 19.350103 -2.873382 14.894679 110 1 0 15.736594 7.047895 18.526924 111 1 0 17.173186 6.630181 17.579426 112 1 0 15.615732 6.885274 16.765417 113 1 0 19.056162 3.883403 27.066792 114 1 0 19.133526 5.077350 25.764293 115 1 0 17.898110 5.230909 27.034873 116 1 0 24.375714 -3.088513 19.015196 117 1 0 24.058974 -1.489279 19.648138 118 1 0 20.421125 -0.802452 14.706689 119 1 0 21.521253 -1.235728 16.016943 120 1 0 22.724110 -3.879219 20.962156 121 1 0 22.142312 -3.398901 19.359166 122 1 0 17.265579 2.899204 16.815655 123 1 0 16.706997 4.385237 22.982167 124 1 0 20.709344 -0.384899 24.416331 125 1 0 21.303356 -1.795671 18.238239 126 1 0 16.129257 4.485034 16.897955 127 1 0 16.881286 4.386962 24.967175 128 6 0 20.462550 6.593756 17.253586 129 8 0 19.630905 7.493371 17.350290 130 6 0 20.471003 5.608106 16.093895 131 1 0 21.486780 5.333596 15.791163 132 1 0 19.961290 4.687410 16.404491 133 1 0 19.933587 6.040601 15.247194 134 7 0 22.800589 8.712071 18.727755 135 1 0 22.823557 8.180975 17.868656 136 1 0 23.122635 9.669103 18.728342 137 6 0 12.022817 3.886326 26.336727 138 8 0 11.577358 4.370849 25.305754 139 6 0 11.401828 4.179399 27.696668 140 1 0 10.366955 3.821648 27.696543 141 1 0 11.934564 3.718050 28.534158 142 1 0 11.372598 5.263399 27.842649 143 7 0 12.334755 1.122134 24.369883 144 1 0 11.925730 0.482697 23.679070 145 1 0 12.118140 0.990584 25.346765 146 6 0 11.027200 3.747826 20.738623 147 8 0 10.033283 3.099790 20.421117 148 6 0 11.026507 4.753075 21.877868 149 1 0 11.258538 4.258443 22.826423 150 1 0 11.758873 5.554335 21.729886 151 1 0 10.026556 5.187021 21.955465 152 7 0 10.520280 -1.182181 20.390292 153 1 0 10.714429 -0.860337 19.440832 154 1 0 9.558835 -1.147250 20.707335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243191 0.0160385 0.0153099 Leave Link 202 at Tue Apr 1 04:45:43 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18653.3593070668 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 04:45:43 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74606 LenP2D= 215241. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1288 1295 1303 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 04:45:47 2025, MaxMem= 4026531840 cpu: 62.3 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 04:45:47 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.006527 0.003527 0.004268 Rot= 1.000000 -0.000036 -0.000070 0.000069 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92718938556 Leave Link 401 at Tue Apr 1 04:45:57 2025, MaxMem= 4026531840 cpu: 187.3 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.79894607363 DIIS: error= 9.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.79894607363 IErMin= 1 ErrMin= 9.71D-04 ErrMax= 9.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=4.62D-03 OVMax= 9.14D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.29D-05 CP: 1.00D+00 E= -4819.80089923057 Delta-E= -0.001953156934 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80089923057 IErMin= 2 ErrMin= 1.71D-04 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: -0.509D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.508D-01 0.105D+01 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=4.64D-03 DE=-1.95D-03 OVMax= 1.55D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.87D-05 CP: 1.00D+00 1.06D+00 E= -4819.80057599527 Delta-E= 0.000323235301 Rises=F Damp=F DIIS: error= 7.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80089923057 IErMin= 2 ErrMin= 1.71D-04 ErrMax= 7.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-04 BMatP= 2.56D-05 IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01 Coeff-Com: -0.534D-01 0.917D+00 0.136D+00 Coeff-En: 0.000D+00 0.904D+00 0.961D-01 Coeff: -0.141D-01 0.907D+00 0.107D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=1.05D-02 DE= 3.23D-04 OVMax= 3.70D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 1.07D+00 -4.61D-01 E= -4819.80032365040 Delta-E= 0.000252344864 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80089923057 IErMin= 2 ErrMin= 1.71D-04 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-04 BMatP= 2.56D-05 IDIUse=3 WtCom= 2.29D-01 WtEn= 7.71D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.497D-01 0.689D+00 0.222D+00 0.139D+00 Coeff-En: 0.000D+00 0.750D+00 0.162D+00 0.876D-01 Coeff: -0.114D-01 0.736D+00 0.176D+00 0.994D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=6.19D-03 DE= 2.52D-04 OVMax= 2.62D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 1.08D+00 2.98D-01 8.13D-02 E= -4819.80092840013 Delta-E= -0.000604749726 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4819.80092840013 IErMin= 5 ErrMin= 7.12D-05 ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-06 BMatP= 2.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-01 0.384D+00 0.109D+00 0.887D-01 0.450D+00 Coeff: -0.311D-01 0.384D+00 0.109D+00 0.887D-01 0.450D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.86D-06 MaxDP=1.36D-03 DE=-6.05D-04 OVMax= 8.89D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.91D-06 CP: 1.00D+00 1.09D+00 -1.58D-02 3.62D-01 -9.59D-03 E= -4819.80089937775 Delta-E= 0.000029022376 Rises=F Damp=F DIIS: error= 2.13D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4819.80092840013 IErMin= 5 ErrMin= 7.12D-05 ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 6.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.156D+00 0.485D-01 0.812D-02 0.511D+00 0.291D+00 Coeff: -0.147D-01 0.156D+00 0.485D-01 0.812D-02 0.511D+00 0.291D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=9.94D-04 DE= 2.90D-05 OVMax= 6.63D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.09D+00 2.38D-01 1.59D-01 6.06D-01 CP: 2.30D-01 E= -4819.80093606921 Delta-E= -0.000036691454 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80093606921 IErMin= 7 ErrMin= 3.14D-05 ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 6.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-02 0.660D-01 0.185D-01-0.344D-02 0.373D+00 0.245D+00 Coeff-Com: 0.308D+00 Coeff: -0.711D-02 0.660D-01 0.185D-01-0.344D-02 0.373D+00 0.245D+00 Coeff: 0.308D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=4.60D-04 DE=-3.67D-05 OVMax= 2.85D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.09D+00 2.43D-01 1.43D-01 4.85D-01 CP: 5.98D-01 -9.46D-02 E= -4819.80093524120 Delta-E= 0.000000828008 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -4819.80093606921 IErMin= 7 ErrMin= 3.14D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-02 0.386D-01 0.794D-02-0.490D-02 0.294D+00 0.204D+00 Coeff-Com: 0.322D+00 0.142D+00 Coeff: -0.462D-02 0.386D-01 0.794D-02-0.490D-02 0.294D+00 0.204D+00 Coeff: 0.322D+00 0.142D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=4.29D-04 DE= 8.28D-07 OVMax= 2.24D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 7.20D-07 CP: 1.00D+00 1.09D+00 1.99D-01 1.85D-01 6.46D-01 CP: 3.59D-01 6.27D-01 3.42D-02 E= -4819.80093751726 Delta-E= -0.000002276061 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80093751726 IErMin= 9 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-03-0.394D-02-0.596D-02-0.456D-02 0.100D+00 0.743D-01 Coeff-Com: 0.212D+00 0.218D+00 0.410D+00 Coeff: -0.375D-03-0.394D-02-0.596D-02-0.456D-02 0.100D+00 0.743D-01 Coeff: 0.212D+00 0.218D+00 0.410D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.88D-07 MaxDP=1.60D-04 DE=-2.28D-06 OVMax= 7.62D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 1.00D+00 1.09D+00 2.20D-01 1.75D-01 6.00D-01 CP: 4.53D-01 4.96D-01 3.64D-01 6.18D-01 E= -4819.80093788954 Delta-E= -0.000000372285 Rises=F Damp=F DIIS: error= 4.34D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80093788954 IErMin=10 ErrMin= 4.34D-06 ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-08 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-03-0.105D-01-0.793D-02-0.174D-02 0.211D-01 0.138D-01 Coeff-Com: 0.101D+00 0.115D+00 0.294D+00 0.474D+00 Coeff: 0.584D-03-0.105D-01-0.793D-02-0.174D-02 0.211D-01 0.138D-01 Coeff: 0.101D+00 0.115D+00 0.294D+00 0.474D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=4.41D-05 DE=-3.72D-07 OVMax= 2.27D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 1.09D+00 2.22D-01 1.76D-01 6.24D-01 CP: 4.48D-01 5.72D-01 3.70D-01 8.96D-01 9.67D-01 E= -4819.80093791976 Delta-E= -0.000000030213 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80093791976 IErMin=10 ErrMin= 4.34D-06 ErrMax= 5.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 2.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-03-0.764D-02-0.687D-02 0.773D-03-0.669D-03-0.433D-02 Coeff-Com: 0.440D-01 0.458D-01 0.142D+00 0.412D+00 0.375D+00 Coeff: 0.521D-03-0.764D-02-0.687D-02 0.773D-03-0.669D-03-0.433D-02 Coeff: 0.440D-01 0.458D-01 0.142D+00 0.412D+00 0.375D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=4.11D-05 DE=-3.02D-08 OVMax= 8.29D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.94D-08 CP: 1.00D+00 1.09D+00 2.21D-01 1.78D-01 6.26D-01 CP: 4.54D-01 5.98D-01 3.87D-01 9.87D-01 1.25D+00 CP: 9.41D-01 E= -4819.80093794515 Delta-E= -0.000000025397 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80093794515 IErMin=12 ErrMin= 3.37D-06 ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-09 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.577D-03-0.357D-02 0.293D-02-0.105D-01-0.142D-01 Coeff-Com: -0.154D-01-0.310D-01-0.666D-01 0.152D+00 0.227D+00 0.759D+00 Coeff: 0.112D-03-0.577D-03-0.357D-02 0.293D-02-0.105D-01-0.142D-01 Coeff: -0.154D-01-0.310D-01-0.666D-01 0.152D+00 0.227D+00 0.759D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=5.33D-05 DE=-2.54D-08 OVMax= 1.64D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 5.06D-08 CP: 1.00D+00 1.09D+00 2.24D-01 1.80D-01 6.32D-01 CP: 4.64D-01 6.37D-01 4.40D-01 1.14D+00 1.66D+00 CP: 1.41D+00 1.20D+00 E= -4819.80093795838 Delta-E= -0.000000013220 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80093795838 IErMin=13 ErrMin= 2.78D-06 ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-09 BMatP= 9.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-03 0.454D-02-0.385D-03 0.328D-02-0.782D-02-0.117D-01 Coeff-Com: -0.414D-01-0.632D-01-0.168D+00-0.929D-01-0.106D+00 0.742D+00 Coeff-Com: 0.742D+00 Coeff: -0.235D-03 0.454D-02-0.385D-03 0.328D-02-0.782D-02-0.117D-01 Coeff: -0.414D-01-0.632D-01-0.168D+00-0.929D-01-0.106D+00 0.742D+00 Coeff: 0.742D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=6.72D-05 DE=-1.32D-08 OVMax= 1.97D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 4.90D-08 CP: 1.00D+00 1.09D+00 2.25D-01 1.83D-01 6.41D-01 CP: 4.71D-01 6.88D-01 4.76D-01 1.34D+00 2.15D+00 CP: 1.86D+00 2.20D+00 1.27D+00 E= -4819.80093797397 Delta-E= -0.000000015600 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80093797397 IErMin=14 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 6.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-03 0.457D-02 0.858D-03 0.208D-02-0.127D-02-0.390D-02 Coeff-Com: -0.298D-01-0.398D-01-0.128D+00-0.152D+00-0.234D+00 0.299D+00 Coeff-Com: 0.719D+00 0.564D+00 Coeff: -0.281D-03 0.457D-02 0.858D-03 0.208D-02-0.127D-02-0.390D-02 Coeff: -0.298D-01-0.398D-01-0.128D+00-0.152D+00-0.234D+00 0.299D+00 Coeff: 0.719D+00 0.564D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=4.64D-05 DE=-1.56D-08 OVMax= 1.13D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 3.09D-08 CP: 1.00D+00 1.09D+00 2.27D-01 1.83D-01 6.45D-01 CP: 4.79D-01 7.12D-01 5.11D-01 1.45D+00 2.48D+00 CP: 2.20D+00 2.75D+00 2.02D+00 1.05D+00 E= -4819.80093797837 Delta-E= -0.000000004391 Rises=F Damp=F DIIS: error= 9.35D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80093797837 IErMin=15 ErrMin= 9.35D-07 ErrMax= 9.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.208D-02 0.786D-03 0.814D-03 0.165D-02 0.147D-02 Coeff-Com: -0.970D-02-0.740D-02-0.458D-01-0.981D-01-0.159D+00-0.606D-01 Coeff-Com: 0.329D+00 0.465D+00 0.580D+00 Coeff: -0.146D-03 0.208D-02 0.786D-03 0.814D-03 0.165D-02 0.147D-02 Coeff: -0.970D-02-0.740D-02-0.458D-01-0.981D-01-0.159D+00-0.606D-01 Coeff: 0.329D+00 0.465D+00 0.580D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=3.40D-05 DE=-4.39D-09 OVMax= 7.66D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.09D+00 2.27D-01 1.85D-01 6.48D-01 CP: 4.82D-01 7.29D-01 5.27D-01 1.52D+00 2.67D+00 CP: 2.40D+00 3.00D+00 2.54D+00 1.67D+00 1.01D+00 E= -4819.80093798050 Delta-E= -0.000000002135 Rises=F Damp=F DIIS: error= 7.84D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80093798050 IErMin=16 ErrMin= 7.84D-07 ErrMax= 7.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 7.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-05-0.147D-03 0.401D-03-0.831D-04 0.188D-02 0.330D-02 Coeff-Com: 0.429D-02 0.131D-01 0.146D-01-0.265D-01-0.345D-01-0.202D+00 Coeff-Com: -0.166D-02 0.168D+00 0.596D+00 0.463D+00 Coeff: -0.913D-05-0.147D-03 0.401D-03-0.831D-04 0.188D-02 0.330D-02 Coeff: 0.429D-02 0.131D-01 0.146D-01-0.265D-01-0.345D-01-0.202D+00 Coeff: -0.166D-02 0.168D+00 0.596D+00 0.463D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=1.50D-05 DE=-2.14D-09 OVMax= 3.70D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.09D+00 2.27D-01 1.85D-01 6.48D-01 CP: 4.84D-01 7.32D-01 5.34D-01 1.54D+00 2.76D+00 CP: 2.48D+00 3.00D+00 2.90D+00 1.94D+00 1.49D+00 CP: 1.24D+00 E= -4819.80093797940 Delta-E= 0.000000001099 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4819.80093798050 IErMin=17 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-04-0.757D-03 0.182D-03-0.256D-03 0.471D-03 0.195D-02 Coeff-Com: 0.554D-02 0.127D-01 0.243D-01 0.469D-02 0.388D-01-0.135D+00 Coeff-Com: -0.972D-01-0.346D-01 0.287D+00 0.262D+00 0.629D+00 Coeff: 0.392D-04-0.757D-03 0.182D-03-0.256D-03 0.471D-03 0.195D-02 Coeff: 0.554D-02 0.127D-01 0.243D-01 0.469D-02 0.388D-01-0.135D+00 Coeff: -0.972D-01-0.346D-01 0.287D+00 0.262D+00 0.629D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=5.75D-06 DE= 1.10D-09 OVMax= 1.86D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 9.23D-09 CP: 1.00D+00 1.09D+00 2.27D-01 1.84D-01 6.48D-01 CP: 4.84D-01 7.32D-01 5.34D-01 1.54D+00 2.78D+00 CP: 2.50D+00 3.00D+00 3.00D+00 2.15D+00 1.80D+00 CP: 1.67D+00 1.18D+00 E= -4819.80093798002 Delta-E= -0.000000000615 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -4819.80093798050 IErMin=18 ErrMin= 2.60D-07 ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 6.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-04-0.401D-03 0.124D-03-0.383D-04-0.900D-03 0.938D-04 Coeff-Com: 0.118D-02 0.364D-02 0.985D-02 0.547D-02 0.523D-01-0.148D-01 Coeff-Com: -0.615D-01-0.901D-01-0.202D-01-0.881D-01 0.438D+00 0.765D+00 Coeff: 0.285D-04-0.401D-03 0.124D-03-0.383D-04-0.900D-03 0.938D-04 Coeff: 0.118D-02 0.364D-02 0.985D-02 0.547D-02 0.523D-01-0.148D-01 Coeff: -0.615D-01-0.901D-01-0.202D-01-0.881D-01 0.438D+00 0.765D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=4.48D-06 DE=-6.15D-10 OVMax= 1.53D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 8.60D-09 CP: 1.00D+00 1.09D+00 2.27D-01 1.84D-01 6.48D-01 CP: 4.84D-01 7.31D-01 5.32D-01 1.54D+00 2.78D+00 CP: 2.50D+00 3.00D+00 3.00D+00 2.34D+00 2.10D+00 CP: 1.98D+00 1.46D+00 1.96D+00 E= -4819.80093798069 Delta-E= -0.000000000673 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80093798069 IErMin=19 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 3.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-05 0.630D-04 0.936D-04 0.152D-03-0.120D-02-0.863D-03 Coeff-Com: -0.213D-02-0.284D-02-0.419D-02-0.153D-02 0.318D-01 0.553D-01 Coeff-Com: -0.483D-02-0.542D-01-0.158D+00-0.248D+00 0.613D-01 0.648D+00 Coeff-Com: 0.681D+00 Coeff: 0.413D-05 0.630D-04 0.936D-04 0.152D-03-0.120D-02-0.863D-03 Coeff: -0.213D-02-0.284D-02-0.419D-02-0.153D-02 0.318D-01 0.553D-01 Coeff: -0.483D-02-0.542D-01-0.158D+00-0.248D+00 0.613D-01 0.648D+00 Coeff: 0.681D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=3.23D-06 DE=-6.73D-10 OVMax= 1.62D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 4.18D-09 CP: 1.00D+00 1.09D+00 2.27D-01 1.84D-01 6.47D-01 CP: 4.84D-01 7.29D-01 5.30D-01 1.53D+00 2.78D+00 CP: 2.49D+00 3.00D+00 3.00D+00 2.48D+00 2.37D+00 CP: 2.25D+00 1.65D+00 2.93D+00 1.48D+00 E= -4819.80093798033 Delta-E= 0.000000000364 Rises=F Damp=F DIIS: error= 9.32D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80093798069 IErMin=20 ErrMin= 9.32D-08 ErrMax= 9.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-12 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-05 0.177D-03 0.764D-04 0.139D-03-0.739D-03-0.676D-03 Coeff-Com: -0.216D-02-0.291D-02-0.635D-02-0.425D-02 0.112D-01 0.478D-01 Coeff-Com: 0.110D-01-0.948D-02-0.116D+00-0.172D+00-0.770D-01 0.276D+00 Coeff-Com: 0.519D+00 0.526D+00 Coeff: -0.563D-05 0.177D-03 0.764D-04 0.139D-03-0.739D-03-0.676D-03 Coeff: -0.216D-02-0.291D-02-0.635D-02-0.425D-02 0.112D-01 0.478D-01 Coeff: 0.110D-01-0.948D-02-0.116D+00-0.172D+00-0.770D-01 0.276D+00 Coeff: 0.519D+00 0.526D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.25D-09 MaxDP=1.60D-06 DE= 3.64D-10 OVMax= 7.81D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.80093798063 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 5.09D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.80093798069 IErMin=20 ErrMin= 5.09D-08 ErrMax= 5.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 5.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-04 0.260D-04 0.544D-04-0.260D-03-0.231D-03-0.761D-03 Coeff-Com: -0.600D-03-0.232D-02-0.178D-02 0.204D-02 0.165D-01 0.592D-03 Coeff-Com: 0.101D-01-0.401D-01-0.496D-01-0.556D-01 0.236D-01 0.164D+00 Coeff-Com: 0.335D+00 0.599D+00 Coeff: 0.486D-04 0.260D-04 0.544D-04-0.260D-03-0.231D-03-0.761D-03 Coeff: -0.600D-03-0.232D-02-0.178D-02 0.204D-02 0.165D-01 0.592D-03 Coeff: 0.101D-01-0.401D-01-0.496D-01-0.556D-01 0.236D-01 0.164D+00 Coeff: 0.335D+00 0.599D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.72D-09 MaxDP=7.80D-07 DE=-3.02D-10 OVMax= 3.73D-06 SCF Done: E(RB3LYP) = -4819.80093798 A.U. after 21 cycles NFock= 21 Conv=0.37D-08 -V/T= 2.0168 KE= 4.740365977349D+03 PE=-4.867480806039D+04 EE= 2.046128183800D+04 Leave Link 502 at Tue Apr 1 04:54:12 2025, MaxMem= 4026531840 cpu: 8881.7 elap: 494.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 04:54:12 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74606 LenP2D= 215241. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 04:54:13 2025, MaxMem= 4026531840 cpu: 13.7 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 04:54:13 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 04:55:32 2025, MaxMem= 4026531840 cpu: 1416.6 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61288152D+01 1.69110895D+00-7.27988080D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000291509 -0.000249511 -0.000263892 2 1 -0.000039888 -0.000009583 0.000113546 3 6 0.000070939 -0.000050076 0.000290721 4 1 0.000019946 0.000026489 0.000035302 5 6 -0.000120782 0.000053038 -0.000195780 6 1 -0.000015588 -0.000026082 -0.000019123 7 1 0.000003799 0.000034213 0.000058799 8 6 0.000030437 -0.000050349 0.000091059 9 7 0.000230268 0.000036434 -0.000130832 10 6 -0.000256077 0.000215301 -0.000121831 11 1 0.000008892 -0.000018022 0.000013146 12 7 0.000358955 -0.000153328 0.000313917 13 6 -0.000280654 0.000170970 -0.000258364 14 1 0.000048538 -0.000038851 0.000085048 15 6 -0.000112236 -0.000008918 -0.000331457 16 8 0.000049720 0.000000521 0.000128269 17 7 -0.000032806 0.000067041 0.000079141 18 1 0.000042561 0.000009286 0.000009935 19 6 0.000000261 0.000097599 0.000107540 20 1 -0.000051895 -0.000032261 -0.000065625 21 6 -0.000099673 0.000019924 -0.000068113 22 1 0.000072959 -0.000020444 -0.000033370 23 1 0.000024190 -0.000006260 -0.000018332 24 16 -0.000200110 -0.000006450 0.000046354 25 6 0.000765017 -0.000032924 -0.000283036 26 8 -0.000269377 0.000013337 0.000177679 27 7 0.000138720 -0.000028633 0.000199397 28 1 -0.000045267 0.000018802 -0.000063201 29 6 -0.000080026 0.000014028 -0.000213574 30 1 -0.000001576 0.000036131 0.000029146 31 6 -0.000018338 0.000008568 0.000049235 32 1 -0.000034819 0.000006671 -0.000070919 33 1 0.000001563 -0.000042494 -0.000017388 34 16 -0.000082534 -0.000035810 0.000041995 35 6 0.000295601 0.000249390 -0.000269879 36 8 -0.000058135 0.000109914 0.000176300 37 7 -0.000027665 -0.000181112 0.000078738 38 1 -0.000072255 0.000074055 -0.000005954 39 6 0.000091028 -0.000033569 -0.000131096 40 1 -0.000037248 -0.000131425 -0.000016734 41 6 0.000007816 -0.000154439 -0.000062191 42 1 0.000034913 -0.000070642 -0.000041890 43 1 0.000001665 0.000021781 0.000023773 44 6 0.000021692 0.000022926 0.000041709 45 7 -0.000022520 0.000022046 -0.000022799 46 6 -0.000021519 -0.000020305 0.000134649 47 1 0.000032317 0.000007425 -0.000024613 48 7 -0.000129179 0.000002383 0.000037209 49 6 0.000106692 0.000141286 -0.000102098 50 1 0.000031935 -0.000036109 0.000008493 51 6 -0.000336686 0.000204211 -0.000015237 52 8 0.000036863 0.000061123 0.000275890 53 26 -0.000147178 0.000182877 -0.000156402 54 6 -0.000134280 -0.000101580 -0.000071715 55 6 -0.000003719 -0.000096272 -0.000083304 56 6 0.000016337 0.000009201 0.000128476 57 6 -0.000002357 0.000026320 0.000060276 58 7 0.000093712 -0.000101982 0.000121273 59 6 -0.000097145 0.000100126 -0.000006115 60 6 0.000106024 -0.000106680 0.000136210 61 6 -0.000176072 0.000095853 -0.000039777 62 6 0.000108569 0.000113268 0.000072352 63 6 0.000121405 0.000082330 -0.000012153 64 6 -0.000064974 -0.000093134 -0.000109323 65 6 -0.000026974 0.000086467 -0.000022952 66 6 0.000131605 -0.000085782 0.000369509 67 8 -0.000161357 -0.000071017 -0.000098358 68 8 0.000026841 0.000099521 -0.000005711 69 7 -0.000031064 -0.000226675 0.000052951 70 6 -0.000055058 0.000117544 0.000020515 71 6 0.000144091 0.000039745 -0.000130461 72 6 -0.000086829 0.000000085 0.000010421 73 6 0.000099277 0.000157317 -0.000039236 74 6 -0.000015421 -0.000010066 -0.000003932 75 6 -0.000149607 -0.000084588 0.000070969 76 6 0.000088531 -0.000034284 0.000021391 77 7 0.000008574 -0.000092732 -0.000100734 78 6 0.000036982 -0.000005833 -0.000031006 79 6 0.000097746 0.000061672 -0.000016316 80 6 0.000032885 -0.000054492 -0.000005905 81 6 0.000048521 0.000096188 -0.000091723 82 6 0.000008741 0.000083856 -0.000039903 83 6 -0.000040751 -0.000021077 -0.000050124 84 6 0.000129093 -0.000058761 0.000065483 85 7 -0.000039713 0.000073596 0.000007098 86 6 0.000046835 0.000079018 -0.000014780 87 6 -0.000012286 -0.000077379 0.000025355 88 6 -0.000069375 0.000100313 -0.000023175 89 6 0.000028369 -0.000047971 -0.000077540 90 6 0.000007215 0.000003677 0.000046671 91 6 -0.000066216 -0.000101411 0.000093212 92 6 0.000242665 -0.000166262 -0.000199325 93 6 0.000095879 0.000774093 -0.000004701 94 8 0.000058875 0.000073995 0.000295479 95 8 -0.000280276 -0.000376671 -0.000196269 96 1 -0.000013154 0.000012757 -0.000013605 97 1 -0.000001936 0.000014218 -0.000014585 98 1 0.000012611 -0.000016184 -0.000008294 99 1 -0.000065270 -0.000036637 0.000007679 100 1 0.000014651 -0.000047282 0.000044184 101 1 0.000015498 -0.000013148 0.000033814 102 1 0.000004741 0.000004921 -0.000009296 103 1 0.000011064 -0.000002813 0.000029953 104 1 -0.000009500 -0.000012760 0.000012557 105 1 -0.000051098 0.000033789 0.000032033 106 1 0.000082985 -0.000020446 -0.000013695 107 1 -0.000023827 -0.000146885 -0.000047630 108 1 0.000019296 -0.000023179 0.000028634 109 1 -0.000112617 -0.000039053 0.000043750 110 1 -0.000018741 0.000021743 -0.000015808 111 1 -0.000030160 0.000019427 -0.000023037 112 1 -0.000030790 -0.000028943 -0.000012307 113 1 -0.000016960 0.000038769 0.000003675 114 1 -0.000035062 -0.000008800 -0.000020190 115 1 -0.000003090 0.000013563 0.000011582 116 1 0.000010967 0.000006740 -0.000058437 117 1 -0.000023841 -0.000027754 -0.000090656 118 1 0.000012745 -0.000023748 -0.000003532 119 1 0.000049195 -0.000113087 0.000061668 120 1 0.000044383 0.000069775 -0.000022037 121 1 0.000026445 0.000043472 -0.000029192 122 1 -0.000014714 0.000025900 -0.000010814 123 1 -0.000031781 -0.000009770 -0.000016613 124 1 -0.000005828 -0.000012294 0.000013639 125 1 0.000070580 -0.000028404 -0.000052983 126 1 0.000028692 -0.000011905 -0.000036109 127 1 0.000050708 -0.000022065 -0.000003367 128 6 0.000762414 0.000145784 -0.000053826 129 8 -0.000242589 0.000070717 0.000158082 130 6 -0.000037135 -0.000111827 0.000030689 131 1 0.000027225 -0.000051977 0.000061205 132 1 -0.000045882 -0.000056892 -0.000010134 133 1 -0.000013791 0.000062778 0.000084025 134 7 -0.000016656 -0.000017389 0.000077572 135 1 0.000025494 0.000015877 0.000010607 136 1 -0.000044331 -0.000024525 -0.000029247 137 6 -0.000042010 -0.000276434 -0.000048623 138 8 0.000017352 -0.000036407 0.000018159 139 6 0.000012870 0.000017102 0.000020309 140 1 0.000021177 0.000035777 -0.000053308 141 1 -0.000005994 -0.000011309 0.000002253 142 1 0.000021536 0.000024835 0.000044314 143 7 -0.000175365 -0.000028679 0.000043458 144 1 -0.000047846 0.000026488 0.000123856 145 1 -0.000135714 0.000001230 -0.000023241 146 6 -0.000027104 0.000224967 -0.000058403 147 8 -0.000067464 -0.000130517 -0.000015019 148 6 -0.000046797 0.000115053 -0.000184559 149 1 0.000073570 0.000042175 0.000020694 150 1 -0.000011853 -0.000090810 0.000085315 151 1 0.000014003 -0.000096768 0.000050179 152 7 0.000000761 -0.000008712 0.000321686 153 1 0.000084633 -0.000255133 -0.000312355 154 1 0.000026254 0.000004974 0.000048972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774093 RMS 0.000118137 Leave Link 716 at Tue Apr 1 04:55:32 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000643779 RMS 0.000108313 Search for a local minimum. Step number 32 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10831D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 DE= -3.47D-05 DEPred=-6.67D-05 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.1382D+00 4.8000D-01 Trust test= 5.20D-01 RLast= 1.60D-01 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 ITU= -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00037 0.00061 0.00203 0.00251 0.00266 Eigenvalues --- 0.00276 0.00301 0.00317 0.00333 0.00386 Eigenvalues --- 0.00391 0.00471 0.00474 0.00514 0.00532 Eigenvalues --- 0.00543 0.00630 0.00655 0.00695 0.00730 Eigenvalues --- 0.00748 0.00781 0.00786 0.00809 0.00838 Eigenvalues --- 0.00926 0.00956 0.00975 0.01065 0.01085 Eigenvalues --- 0.01099 0.01141 0.01212 0.01270 0.01289 Eigenvalues --- 0.01301 0.01327 0.01371 0.01375 0.01400 Eigenvalues --- 0.01420 0.01430 0.01439 0.01452 0.01482 Eigenvalues --- 0.01494 0.01534 0.01568 0.01581 0.01607 Eigenvalues --- 0.01633 0.01661 0.01699 0.01712 0.01741 Eigenvalues --- 0.01811 0.01864 0.01886 0.01897 0.01903 Eigenvalues --- 0.01935 0.01939 0.01955 0.01958 0.01998 Eigenvalues --- 0.02008 0.02020 0.02033 0.02048 0.02068 Eigenvalues --- 0.02078 0.02081 0.02106 0.02136 0.02169 Eigenvalues --- 0.02172 0.02189 0.02198 0.02210 0.02220 Eigenvalues --- 0.02221 0.02248 0.02318 0.02383 0.02388 Eigenvalues --- 0.02447 0.02572 0.02632 0.02699 0.02743 Eigenvalues --- 0.02882 0.02984 0.03116 0.03195 0.03342 Eigenvalues --- 0.03665 0.03727 0.03839 0.03892 0.04088 Eigenvalues --- 0.04199 0.04401 0.04442 0.04486 0.04596 Eigenvalues --- 0.04745 0.04768 0.04849 0.04856 0.04976 Eigenvalues --- 0.05038 0.05130 0.05166 0.05316 0.05366 Eigenvalues --- 0.05403 0.05419 0.05431 0.05443 0.05508 Eigenvalues --- 0.05584 0.05639 0.05653 0.05677 0.05715 Eigenvalues --- 0.05786 0.05881 0.05961 0.05999 0.06113 Eigenvalues --- 0.06226 0.06300 0.06490 0.06620 0.06845 Eigenvalues --- 0.06858 0.06951 0.06995 0.07086 0.07108 Eigenvalues --- 0.07113 0.07153 0.07184 0.07194 0.07203 Eigenvalues --- 0.07218 0.07257 0.07359 0.07392 0.07425 Eigenvalues --- 0.07537 0.07550 0.07955 0.08629 0.09222 Eigenvalues --- 0.09441 0.09463 0.09512 0.09558 0.09602 Eigenvalues --- 0.09718 0.09756 0.10045 0.11059 0.11199 Eigenvalues --- 0.11372 0.11712 0.12085 0.12437 0.12937 Eigenvalues --- 0.12994 0.13018 0.13233 0.13316 0.13423 Eigenvalues --- 0.13478 0.14021 0.14276 0.14561 0.15197 Eigenvalues --- 0.15685 0.15723 0.15790 0.15825 0.15904 Eigenvalues --- 0.15961 0.15975 0.15980 0.15981 0.15992 Eigenvalues --- 0.15995 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16004 Eigenvalues --- 0.16005 0.16006 0.16008 0.16011 0.16020 Eigenvalues --- 0.16023 0.16027 0.16035 0.16062 0.16104 Eigenvalues --- 0.16132 0.16145 0.16263 0.16362 0.16531 Eigenvalues --- 0.16897 0.17223 0.17526 0.17693 0.17933 Eigenvalues --- 0.18075 0.18980 0.19152 0.19302 0.19390 Eigenvalues --- 0.19539 0.19765 0.19974 0.20214 0.20628 Eigenvalues --- 0.20971 0.21172 0.21447 0.21824 0.21962 Eigenvalues --- 0.22071 0.22237 0.22664 0.22734 0.22815 Eigenvalues --- 0.22914 0.23134 0.23225 0.23308 0.23408 Eigenvalues --- 0.23638 0.23732 0.23779 0.23797 0.23824 Eigenvalues --- 0.23872 0.23883 0.24084 0.24383 0.24406 Eigenvalues --- 0.24416 0.24557 0.24713 0.24743 0.24833 Eigenvalues --- 0.24885 0.24911 0.24944 0.24952 0.24959 Eigenvalues --- 0.24975 0.24983 0.24991 0.24996 0.24997 Eigenvalues --- 0.24997 0.25000 0.25006 0.25009 0.25026 Eigenvalues --- 0.25065 0.25105 0.25108 0.25206 0.25392 Eigenvalues --- 0.25601 0.25935 0.26245 0.26469 0.26508 Eigenvalues --- 0.26818 0.27405 0.27728 0.27894 0.28123 Eigenvalues --- 0.28372 0.28443 0.28626 0.28732 0.28984 Eigenvalues --- 0.29186 0.29474 0.29983 0.30313 0.30500 Eigenvalues --- 0.30586 0.30845 0.31391 0.31526 0.31878 Eigenvalues --- 0.32319 0.32430 0.32475 0.32545 0.32666 Eigenvalues --- 0.32808 0.32890 0.33103 0.33360 0.33864 Eigenvalues --- 0.33878 0.33898 0.33909 0.33933 0.33945 Eigenvalues --- 0.33961 0.33970 0.33982 0.33988 0.33995 Eigenvalues --- 0.34050 0.34069 0.34113 0.34133 0.34146 Eigenvalues --- 0.34182 0.34189 0.34194 0.34198 0.34211 Eigenvalues --- 0.34217 0.34231 0.34266 0.34279 0.34284 Eigenvalues --- 0.34292 0.34300 0.34323 0.34331 0.34377 Eigenvalues --- 0.34399 0.34410 0.34420 0.34427 0.34444 Eigenvalues --- 0.34462 0.34475 0.34483 0.34487 0.34502 Eigenvalues --- 0.34509 0.34519 0.34525 0.34536 0.34566 Eigenvalues --- 0.34593 0.34615 0.34628 0.34756 0.34857 Eigenvalues --- 0.34898 0.35517 0.35561 0.35642 0.35722 Eigenvalues --- 0.35757 0.36063 0.36119 0.36127 0.36257 Eigenvalues --- 0.36357 0.36502 0.36539 0.37021 0.37488 Eigenvalues --- 0.37756 0.38663 0.38814 0.38952 0.39521 Eigenvalues --- 0.39770 0.40152 0.40986 0.41993 0.42416 Eigenvalues --- 0.42673 0.42950 0.43222 0.44600 0.44696 Eigenvalues --- 0.44956 0.45065 0.45130 0.45298 0.45391 Eigenvalues --- 0.45459 0.45639 0.45879 0.45951 0.46041 Eigenvalues --- 0.46159 0.46266 0.46541 0.47294 0.47559 Eigenvalues --- 0.47947 0.48448 0.48666 0.48918 0.48994 Eigenvalues --- 0.49064 0.49350 0.50243 0.50586 0.50872 Eigenvalues --- 0.51362 0.51565 0.51754 0.52269 0.52896 Eigenvalues --- 0.53238 0.54147 0.56248 0.58088 0.59686 Eigenvalues --- 0.61854 0.62107 0.76745 0.79292 0.81154 Eigenvalues --- 0.83203 0.89912 0.91248 0.91539 0.92251 Eigenvalues --- 0.93050 0.93564 0.93725 1.00020 1.41040 Eigenvalues --- 4.03184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.22555266D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.47D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9477860156D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 5.15D-05 Info= 0 Equed=N FErr= 2.42D-12 BErr= 7.47D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.49503 1.30128 -0.48110 -0.77400 0.13506 RFO-DIIS coefs: 0.05446 0.24029 0.03719 -0.00623 -0.00199 Iteration 1 RMS(Cart)= 0.00812782 RMS(Int)= 0.00001124 Iteration 2 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 ITry= 1 IFail=0 DXMaxC= 6.26D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94316 -0.00001 -0.00006 0.00026 0.00020 1.94336 R2 2.76985 -0.00002 0.00001 0.00004 0.00005 2.76990 R3 2.59576 -0.00050 0.00012 -0.00078 -0.00066 2.59510 R4 2.06874 -0.00001 0.00004 0.00000 0.00005 2.06879 R5 2.94819 -0.00041 0.00031 -0.00071 -0.00040 2.94779 R6 2.90016 -0.00009 -0.00015 0.00004 -0.00011 2.90006 R7 2.07584 -0.00002 0.00002 -0.00008 -0.00006 2.07578 R8 2.06689 0.00006 -0.00002 0.00011 0.00009 2.06698 R9 2.82894 -0.00018 0.00021 -0.00022 -0.00001 2.82892 R10 2.62158 0.00006 -0.00011 0.00027 0.00016 2.62175 R11 2.60777 -0.00001 0.00007 -0.00013 -0.00006 2.60772 R12 2.50803 -0.00005 0.00003 0.00001 0.00004 2.50806 R13 2.03926 0.00001 -0.00001 0.00002 0.00001 2.03927 R14 2.58800 -0.00000 -0.00005 -0.00013 -0.00018 2.58782 R15 2.59449 -0.00000 0.00006 0.00000 0.00006 2.59455 R16 3.74433 0.00004 0.00011 0.00047 0.00058 3.74491 R17 2.03770 0.00003 0.00004 -0.00001 0.00003 2.03774 R18 2.31553 0.00009 -0.00010 0.00014 0.00005 2.31558 R19 2.58263 -0.00007 0.00022 -0.00015 0.00007 2.58271 R20 1.91552 0.00003 -0.00004 0.00003 -0.00001 1.91550 R21 2.76248 0.00002 0.00007 -0.00001 0.00006 2.76254 R22 2.59878 -0.00018 -0.00013 -0.00006 -0.00019 2.59859 R23 2.06851 -0.00002 -0.00001 0.00001 0.00001 2.06852 R24 2.91319 -0.00020 0.00010 -0.00055 -0.00045 2.91274 R25 2.91357 -0.00008 -0.00065 0.00024 -0.00040 2.91316 R26 2.06974 -0.00002 0.00004 -0.00008 -0.00003 2.06970 R27 2.06589 0.00003 0.00006 -0.00007 -0.00001 2.06589 R28 3.46693 -0.00004 -0.00063 0.00035 -0.00028 3.46665 R29 3.56932 0.00016 -0.00062 0.00068 0.00006 3.56938 R30 2.33171 -0.00023 -0.00006 -0.00005 -0.00011 2.33160 R31 2.54418 0.00027 -0.00004 0.00001 -0.00003 2.54415 R32 1.90998 -0.00004 0.00004 -0.00011 -0.00006 1.90992 R33 2.74150 0.00006 -0.00002 0.00009 0.00007 2.74157 R34 2.58521 0.00002 -0.00006 0.00018 0.00013 2.58534 R35 2.06880 -0.00001 0.00003 -0.00009 -0.00006 2.06874 R36 2.90983 -0.00010 -0.00057 0.00079 0.00022 2.91004 R37 2.91530 0.00002 0.00031 -0.00011 0.00020 2.91550 R38 2.06797 -0.00007 0.00005 -0.00014 -0.00009 2.06788 R39 2.06526 0.00004 -0.00004 0.00009 0.00005 2.06531 R40 3.48231 -0.00009 -0.00006 0.00015 0.00009 3.48240 R41 3.56257 0.00008 0.00002 0.00042 0.00044 3.56301 R42 2.33832 -0.00016 0.00018 -0.00030 -0.00012 2.33820 R43 2.55449 0.00021 0.00004 0.00008 0.00012 2.55462 R44 1.93008 0.00003 -0.00008 0.00007 -0.00002 1.93006 R45 2.76691 0.00028 0.00087 -0.00083 0.00005 2.76696 R46 2.06594 0.00008 -0.00001 0.00010 0.00009 2.06603 R47 2.90816 0.00006 0.00014 0.00013 0.00027 2.90844 R48 2.91391 0.00029 0.00035 0.00007 0.00043 2.91434 R49 2.06505 -0.00008 -0.00006 -0.00008 -0.00015 2.06490 R50 2.07499 -0.00002 0.00001 0.00000 0.00002 2.07501 R51 2.82942 0.00007 0.00012 0.00011 0.00023 2.82965 R52 2.61375 0.00002 -0.00019 0.00008 -0.00011 2.61364 R53 2.61866 -0.00001 0.00032 -0.00004 0.00029 2.61895 R54 2.49561 0.00011 -0.00013 0.00006 -0.00007 2.49554 R55 2.04055 0.00003 -0.00001 0.00003 0.00003 2.04057 R56 2.61673 -0.00001 -0.00014 -0.00002 -0.00016 2.61657 R57 2.58194 -0.00018 0.00026 -0.00017 0.00009 2.58204 R58 3.69584 0.00002 0.00053 0.00017 0.00070 3.69654 R59 2.03693 -0.00002 -0.00002 0.00003 0.00001 2.03693 R60 2.33524 0.00026 -0.00005 0.00012 0.00006 2.33530 R61 2.56970 -0.00006 0.00002 -0.00008 -0.00006 2.56964 R62 3.67431 0.00011 -0.00010 0.00021 0.00012 3.67443 R63 3.84153 0.00001 0.00030 -0.00005 0.00025 3.84179 R64 3.92383 -0.00007 0.00008 -0.00020 -0.00012 3.92371 R65 3.85048 0.00002 0.00003 -0.00000 0.00004 3.85052 R66 2.61606 0.00003 -0.00001 0.00012 0.00011 2.61617 R67 2.64655 -0.00004 0.00004 -0.00015 -0.00011 2.64644 R68 2.06234 0.00008 0.00013 -0.00006 0.00006 2.06240 R69 2.61427 -0.00014 -0.00004 -0.00022 -0.00027 2.61401 R70 2.63525 0.00003 0.00003 0.00010 0.00013 2.63538 R71 2.04839 0.00001 -0.00002 0.00003 0.00002 2.04841 R72 2.63330 0.00008 0.00010 -0.00003 0.00007 2.63337 R73 2.63226 0.00023 0.00014 0.00023 0.00037 2.63263 R74 2.04880 0.00000 0.00002 -0.00002 0.00000 2.04880 R75 2.65101 -0.00007 -0.00004 -0.00008 -0.00013 2.65088 R76 2.61304 -0.00001 0.00003 -0.00008 -0.00006 2.61298 R77 2.04921 0.00002 0.00002 0.00001 0.00004 2.04924 R78 2.62483 0.00002 0.00011 -0.00013 -0.00002 2.62481 R79 2.60764 -0.00004 -0.00007 0.00009 0.00002 2.60766 R80 2.75321 0.00005 -0.00016 0.00024 0.00008 2.75329 R81 2.59063 -0.00008 -0.00016 0.00020 0.00003 2.59066 R82 2.83557 -0.00001 -0.00015 0.00031 0.00016 2.83573 R83 2.74618 -0.00003 0.00015 -0.00017 -0.00002 2.74616 R84 2.83010 0.00005 0.00002 0.00001 0.00003 2.83013 R85 2.07389 0.00003 -0.00005 0.00012 0.00007 2.07397 R86 2.08004 -0.00004 0.00001 -0.00010 -0.00009 2.07995 R87 2.07330 0.00007 -0.00011 0.00026 0.00015 2.07346 R88 2.93749 -0.00006 -0.00046 0.00044 -0.00002 2.93746 R89 2.06747 -0.00006 0.00005 -0.00017 -0.00011 2.06736 R90 2.07171 -0.00000 0.00006 -0.00007 -0.00000 2.07171 R91 2.92300 0.00019 -0.00027 0.00061 0.00035 2.92335 R92 2.07356 0.00005 0.00004 0.00006 0.00010 2.07366 R93 2.07084 -0.00001 -0.00007 0.00004 -0.00003 2.07081 R94 2.37980 -0.00016 0.00012 -0.00027 -0.00014 2.37965 R95 2.38471 -0.00007 0.00009 -0.00013 -0.00003 2.38467 R96 2.57865 -0.00003 -0.00002 -0.00013 -0.00015 2.57850 R97 2.59518 0.00009 0.00013 0.00010 0.00023 2.59541 R98 2.73273 -0.00017 -0.00008 -0.00016 -0.00024 2.73249 R99 2.60313 -0.00002 0.00004 -0.00000 0.00003 2.60316 R100 2.83755 0.00003 0.00001 0.00005 0.00006 2.83761 R101 2.75470 0.00019 0.00013 0.00019 0.00032 2.75502 R102 2.83571 0.00002 0.00015 0.00004 0.00018 2.83589 R103 2.07093 -0.00001 0.00001 -0.00002 -0.00001 2.07091 R104 2.07734 0.00002 -0.00001 0.00004 0.00003 2.07737 R105 2.06560 0.00001 0.00000 0.00002 0.00002 2.06562 R106 2.90223 0.00004 0.00003 0.00005 0.00008 2.90231 R107 2.06452 -0.00004 0.00004 -0.00010 -0.00006 2.06446 R108 2.06675 -0.00003 0.00005 -0.00009 -0.00004 2.06671 R109 2.06982 -0.00001 -0.00001 -0.00000 -0.00001 2.06981 R110 2.07134 0.00002 0.00002 0.00002 0.00004 2.07138 R111 2.58229 0.00004 0.00003 -0.00000 0.00003 2.58232 R112 2.56820 0.00006 -0.00004 0.00008 0.00004 2.56824 R113 2.73665 0.00005 0.00004 0.00007 0.00011 2.73676 R114 2.60280 0.00013 0.00021 -0.00004 0.00016 2.60297 R115 2.83845 0.00003 -0.00001 0.00007 0.00006 2.83851 R116 2.75806 -0.00009 -0.00019 -0.00004 -0.00024 2.75783 R117 2.83723 0.00011 0.00019 -0.00009 0.00010 2.83732 R118 2.07492 0.00005 0.00001 0.00007 0.00007 2.07499 R119 2.07676 -0.00001 0.00001 -0.00002 -0.00001 2.07675 R120 2.06558 -0.00004 -0.00004 0.00001 -0.00003 2.06555 R121 2.90549 -0.00004 0.00011 -0.00020 -0.00009 2.90540 R122 2.06308 0.00004 0.00001 0.00004 0.00005 2.06313 R123 2.06657 0.00000 -0.00004 0.00006 0.00002 2.06659 R124 2.07038 -0.00003 -0.00001 -0.00003 -0.00003 2.07035 R125 2.07234 0.00001 0.00003 -0.00001 0.00002 2.07236 R126 2.60764 0.00004 0.00000 -0.00005 -0.00005 2.60759 R127 2.55988 -0.00003 0.00002 -0.00000 0.00002 2.55990 R128 2.75133 0.00007 -0.00010 0.00020 0.00009 2.75143 R129 2.58521 -0.00004 0.00002 -0.00007 -0.00005 2.58516 R130 2.83404 -0.00001 0.00001 -0.00002 -0.00002 2.83403 R131 2.76585 -0.00019 0.00023 -0.00051 -0.00028 2.76557 R132 2.83176 -0.00007 0.00006 -0.00005 0.00001 2.83177 R133 2.07589 0.00001 0.00001 0.00002 0.00002 2.07592 R134 2.07645 0.00002 -0.00001 0.00004 0.00003 2.07647 R135 2.06736 0.00002 0.00001 0.00004 0.00004 2.06740 R136 2.94122 -0.00023 0.00032 -0.00060 -0.00028 2.94093 R137 2.07274 -0.00001 0.00006 -0.00006 -0.00001 2.07274 R138 2.06995 0.00007 -0.00008 0.00019 0.00012 2.07006 R139 2.98019 -0.00040 0.00047 -0.00103 -0.00056 2.97963 R140 2.07578 0.00001 0.00007 -0.00008 -0.00001 2.07577 R141 2.06834 0.00003 -0.00008 0.00014 0.00006 2.06841 R142 2.37950 0.00025 -0.00016 0.00035 0.00019 2.37969 R143 2.36340 0.00046 -0.00001 0.00025 0.00024 2.36364 R144 2.32236 0.00023 -0.00005 0.00025 0.00020 2.32256 R145 2.87615 -0.00002 -0.00002 0.00006 0.00004 2.87619 R146 2.06906 0.00002 0.00003 0.00001 0.00004 2.06910 R147 2.07350 0.00007 0.00004 -0.00000 0.00004 2.07354 R148 2.06385 -0.00003 -0.00009 0.00007 -0.00002 2.06382 R149 1.90913 -0.00002 0.00005 -0.00006 -0.00001 1.90912 R150 1.90818 -0.00004 0.00005 -0.00006 -0.00001 1.90817 R151 2.31142 -0.00004 -0.00004 0.00003 -0.00001 2.31141 R152 2.87894 0.00000 0.00005 -0.00000 0.00005 2.87899 R153 2.06919 -0.00003 -0.00001 -0.00003 -0.00003 2.06915 R154 2.06840 0.00000 0.00000 0.00001 0.00002 2.06842 R155 2.06769 0.00003 0.00001 0.00003 0.00003 2.06773 R156 1.93953 -0.00008 -0.00014 0.00011 -0.00003 1.93950 R157 1.90715 0.00001 0.00000 -0.00003 -0.00002 1.90713 R158 2.32108 0.00013 -0.00004 0.00011 0.00008 2.32116 R159 2.87114 -0.00004 0.00006 -0.00011 -0.00005 2.87109 R160 2.06858 0.00001 -0.00002 0.00005 0.00003 2.06862 R161 2.07033 -0.00009 0.00003 -0.00014 -0.00011 2.07022 R162 2.06511 -0.00005 0.00002 -0.00013 -0.00011 2.06500 R163 1.92970 0.00023 0.00010 -0.00002 0.00008 1.92978 R164 1.91424 -0.00001 -0.00000 -0.00002 -0.00002 1.91422 A1 1.97621 -0.00014 0.00003 -0.00031 -0.00027 1.97594 A2 2.02100 0.00011 -0.00015 0.00107 0.00093 2.02193 A3 2.08580 0.00001 0.00016 -0.00014 0.00003 2.08583 A4 1.90001 0.00013 0.00043 0.00008 0.00051 1.90053 A5 1.91475 -0.00050 0.00004 -0.00091 -0.00087 1.91388 A6 1.98771 0.00012 -0.00078 0.00066 -0.00012 1.98759 A7 1.90393 0.00008 0.00022 -0.00024 -0.00002 1.90391 A8 1.84601 -0.00013 0.00013 -0.00037 -0.00024 1.84577 A9 1.90899 0.00032 0.00000 0.00077 0.00077 1.90976 A10 1.89135 0.00012 -0.00055 0.00038 -0.00017 1.89118 A11 1.87147 0.00022 0.00028 0.00024 0.00052 1.87199 A12 1.95471 -0.00059 0.00051 -0.00109 -0.00058 1.95412 A13 1.87601 -0.00007 -0.00009 0.00021 0.00012 1.87613 A14 1.91487 0.00008 -0.00013 0.00007 -0.00006 1.91481 A15 1.95257 0.00026 -0.00005 0.00025 0.00020 1.95276 A16 2.09121 -0.00036 -0.00006 -0.00041 -0.00047 2.09074 A17 2.28276 0.00024 0.00031 -0.00008 0.00023 2.28300 A18 1.90475 0.00012 -0.00017 0.00029 0.00012 1.90487 A19 1.81813 -0.00013 0.00016 -0.00038 -0.00022 1.81791 A20 2.15729 -0.00003 -0.00000 -0.00009 -0.00008 2.15721 A21 1.99337 0.00008 -0.00007 0.00024 0.00018 1.99354 A22 2.13217 -0.00005 -0.00007 -0.00008 -0.00014 2.13203 A23 1.81934 0.00002 -0.00007 0.00006 -0.00000 1.81934 A24 2.22167 -0.00012 -0.00016 -0.00019 -0.00033 2.22133 A25 2.22201 0.00009 -0.00012 0.00027 0.00016 2.22217 A26 1.88916 -0.00010 0.00011 -0.00019 -0.00007 1.88909 A27 2.26717 0.00006 0.00002 0.00006 0.00009 2.26726 A28 2.12680 0.00004 -0.00015 0.00014 0.00000 2.12680 A29 2.12107 -0.00003 0.00045 -0.00046 -0.00001 2.12106 A30 2.01068 0.00003 -0.00047 0.00065 0.00018 2.01086 A31 2.14936 -0.00000 -0.00007 -0.00013 -0.00020 2.14915 A32 2.00729 -0.00005 0.00020 -0.00003 0.00017 2.00746 A33 2.03436 0.00004 0.00009 0.00017 0.00026 2.03462 A34 2.10395 0.00001 -0.00001 -0.00015 -0.00015 2.10379 A35 1.92648 0.00010 0.00061 -0.00038 0.00023 1.92671 A36 1.90753 -0.00015 -0.00008 0.00009 0.00001 1.90754 A37 1.98139 -0.00005 -0.00062 0.00056 -0.00006 1.98133 A38 1.92418 0.00006 0.00035 -0.00028 0.00007 1.92425 A39 1.84125 -0.00003 -0.00023 0.00003 -0.00019 1.84106 A40 1.88164 0.00010 -0.00002 -0.00004 -0.00006 1.88158 A41 1.91224 -0.00006 0.00022 0.00025 0.00048 1.91272 A42 1.91606 0.00013 0.00034 -0.00028 0.00007 1.91613 A43 2.00425 -0.00001 -0.00034 -0.00062 -0.00096 2.00329 A44 1.87317 -0.00003 -0.00028 0.00001 -0.00027 1.87289 A45 1.86961 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Maximum Force 0.000644 0.002500 YES RMS Force 0.000108 0.001667 YES Maximum Displacement 0.062574 0.010000 NO RMS Displacement 0.008129 0.006667 NO Predicted change in Energy=-3.020401D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 04:55:32 2025, MaxMem= 4026531840 cpu: 11.3 elap: 0.7 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.467298 6.383844 18.181965 2 1 0 21.898199 5.450101 18.177670 3 6 0 21.315112 6.943711 19.528020 4 1 0 20.248229 7.051346 19.748622 5 6 0 21.957322 5.979853 20.572929 6 1 0 23.049695 6.043221 20.476432 7 1 0 21.692643 6.354725 21.565809 8 6 0 21.514264 4.563714 20.374780 9 7 0 22.007228 3.830504 19.305117 10 6 0 21.328706 2.690834 19.352543 11 1 0 21.482523 1.875127 18.662982 12 7 0 20.429685 2.614674 20.382719 13 6 0 20.555820 3.818504 21.030747 14 1 0 19.961156 4.064089 21.896106 15 6 0 21.917524 8.345915 19.689432 16 8 0 21.657384 9.047227 20.659985 17 7 0 13.081478 2.996643 26.354453 18 1 0 13.571855 2.886300 27.234692 19 6 0 13.908161 2.827261 25.160730 20 1 0 14.191836 3.802170 24.751757 21 6 0 15.166426 2.014390 25.523755 22 1 0 14.870275 1.055872 25.963173 23 1 0 15.738702 1.794303 24.618661 24 16 0 16.292415 2.832940 26.718499 25 6 0 13.187682 2.093119 24.012509 26 8 0 13.502902 2.362810 22.850512 27 7 0 12.224298 3.597052 20.093089 28 1 0 12.996279 4.210142 20.315921 29 6 0 12.332330 2.774926 18.902631 30 1 0 11.483564 2.980760 18.242586 31 6 0 13.662019 3.034197 18.170452 32 1 0 14.497823 2.726278 18.806105 33 1 0 13.677679 2.424644 17.263444 34 16 0 13.898549 4.814367 17.756952 35 6 0 12.249980 1.263365 19.200418 36 8 0 11.751048 0.495796 18.368030 37 7 0 12.816106 0.854752 20.358012 38 1 0 13.074188 1.532706 21.076979 39 6 0 12.843996 -0.561897 20.727119 40 1 0 12.978322 -1.128178 19.801605 41 6 0 13.998337 -0.894710 21.689144 42 1 0 13.874777 -0.329319 22.615998 43 1 0 13.894132 -1.956541 21.948687 44 6 0 15.358456 -0.648115 21.113441 45 7 0 15.900077 -1.469090 20.141048 46 6 0 17.093462 -0.950446 19.915702 47 1 0 17.808775 -1.365492 19.221378 48 7 0 17.394568 0.155080 20.693096 49 6 0 16.268920 0.342924 21.444464 50 1 0 16.172127 1.157270 22.143991 51 6 0 11.461994 -0.891423 21.327013 52 8 0 11.214995 -0.856164 22.537352 53 26 0 19.011670 1.254445 20.640044 54 6 0 20.753418 -1.045794 18.814475 55 6 0 20.287251 0.035082 23.507413 56 6 0 17.259624 3.640352 22.426021 57 6 0 17.684084 2.522726 17.739333 58 7 0 20.254945 -0.178899 21.064985 59 6 0 20.904699 -1.040610 20.190593 60 6 0 21.752357 -1.978865 20.914432 61 6 0 21.605544 -1.676646 22.243541 62 6 0 20.680461 -0.558638 22.321528 63 6 0 22.244039 -2.354226 23.416631 64 6 0 22.612991 -3.030960 20.278652 65 6 0 24.045792 -2.551089 19.913850 66 6 0 25.115202 -2.783549 21.007209 67 8 0 26.237301 -2.253726 20.792939 68 8 0 24.845555 -3.500896 22.009773 69 7 0 18.806306 1.751450 22.600618 70 6 0 19.414500 1.114363 23.642745 71 6 0 19.038466 1.704708 24.908024 72 6 0 18.176313 2.736376 24.608111 73 6 0 18.041005 2.747227 23.156550 74 6 0 19.532231 1.236615 26.246638 75 6 0 17.492279 3.693058 25.540272 76 6 0 18.446513 4.523094 26.411635 77 7 0 17.722642 2.812295 20.168146 78 6 0 17.114148 3.669907 21.040826 79 6 0 16.281107 4.619771 20.332890 80 6 0 16.409262 4.319292 18.994754 81 6 0 17.309890 3.173110 18.924570 82 6 0 15.449113 5.677783 20.999694 83 6 0 15.776360 4.977703 17.803002 84 6 0 16.089071 6.475987 17.657461 85 7 0 19.169129 0.799912 18.660031 86 6 0 18.527523 1.434011 17.615845 87 6 0 18.892230 0.815325 16.349302 88 6 0 19.770582 -0.191662 16.642424 89 6 0 19.923191 -0.174956 18.097828 90 6 0 18.371297 1.238374 15.008122 91 6 0 20.460335 -1.170495 15.741502 92 6 0 19.882426 -2.613632 15.814767 93 6 0 20.981544 -3.704830 16.110367 94 8 0 21.899211 -3.352594 16.897510 95 8 0 20.781328 -4.804860 15.549732 96 1 0 17.282388 1.112487 14.936053 97 1 0 18.587656 2.294696 14.796501 98 1 0 18.822757 0.642836 14.209119 99 1 0 14.898126 5.262453 21.853863 100 1 0 16.064466 6.504225 21.381874 101 1 0 14.718189 6.103382 20.307335 102 1 0 19.612577 0.144208 26.280473 103 1 0 20.529768 1.637364 26.476362 104 1 0 18.853207 1.537909 27.048494 105 1 0 22.528530 -1.631683 24.192192 106 1 0 21.556156 -3.075535 23.883526 107 1 0 23.148764 -2.887945 23.099580 108 1 0 19.160668 -2.691750 16.639120 109 1 0 19.341983 -2.874083 14.899270 110 1 0 15.734160 7.049369 18.518399 111 1 0 17.170336 6.629880 17.570946 112 1 0 15.612286 6.882484 16.757425 113 1 0 19.053313 3.890024 27.065165 114 1 0 19.127422 5.084280 25.762710 115 1 0 17.892606 5.235233 27.034164 116 1 0 24.372691 -3.093953 19.017984 117 1 0 24.054138 -1.490507 19.638287 118 1 0 20.419652 -0.805508 14.707965 119 1 0 21.517510 -1.239223 16.020117 120 1 0 22.721671 -3.876487 20.964295 121 1 0 22.137750 -3.397814 19.361352 122 1 0 17.265205 2.901242 16.813473 123 1 0 16.705190 4.389940 22.979342 124 1 0 20.708321 -0.378988 24.416388 125 1 0 21.298680 -1.796226 18.239463 126 1 0 16.126121 4.483132 16.894699 127 1 0 16.876462 4.389647 24.966677 128 6 0 20.483663 6.593633 17.246915 129 8 0 19.655098 7.496716 17.338946 130 6 0 20.491736 5.605142 16.089610 131 1 0 21.507333 5.325096 15.791306 132 1 0 19.976379 4.687547 16.400139 133 1 0 19.959553 6.038582 15.240108 134 7 0 22.815515 8.708342 18.724988 135 1 0 22.838992 8.176320 17.866483 136 1 0 23.136930 9.665580 18.724092 137 6 0 12.015646 3.865497 26.348727 138 8 0 11.564741 4.350218 25.320228 139 6 0 11.395966 4.150718 27.710965 140 1 0 10.362654 3.788535 27.711281 141 1 0 11.932238 3.688450 28.545698 142 1 0 11.362365 5.234025 27.861215 143 7 0 12.329462 1.120114 24.372027 144 1 0 11.918264 0.483025 23.680360 145 1 0 12.110499 0.989506 25.348501 146 6 0 11.029437 3.751958 20.741180 147 8 0 10.034917 3.103244 20.426802 148 6 0 11.031752 4.757012 21.880559 149 1 0 11.270152 4.262853 22.827799 150 1 0 11.761273 5.560132 21.729069 151 1 0 10.030980 5.187887 21.963674 152 7 0 10.521721 -1.194830 20.392734 153 1 0 10.717016 -0.883263 19.440041 154 1 0 9.559285 -1.161178 20.706865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243098 0.0160330 0.0153037 Leave Link 202 at Tue Apr 1 04:55:32 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18650.7079906107 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 04:55:32 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74583 LenP2D= 215185. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1288 1295 1303 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 04:55:36 2025, MaxMem= 4026531840 cpu: 62.2 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 04:55:36 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.002470 0.001984 0.001687 Rot= 1.000000 0.000015 -0.000023 0.000028 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92720323941 Leave Link 401 at Tue Apr 1 04:55:47 2025, MaxMem= 4026531840 cpu: 187.0 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80060046086 DIIS: error= 5.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80060046086 IErMin= 1 ErrMin= 5.33D-04 ErrMax= 5.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.99D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=2.39D-03 OVMax= 2.47D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.81D-05 CP: 1.00D+00 E= -4819.80095625597 Delta-E= -0.000355795106 Rises=F Damp=F DIIS: error= 9.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80095625597 IErMin= 2 ErrMin= 9.99D-05 ErrMax= 9.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-06 BMatP= 1.99D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.105D+01 Coeff: -0.479D-01 0.105D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.39D-06 MaxDP=7.04D-04 DE=-3.56D-04 OVMax= 3.61D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.32D-06 CP: 1.00D+00 1.05D+00 E= -4819.80094471130 Delta-E= 0.000011544671 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80095625597 IErMin= 2 ErrMin= 9.99D-05 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 4.52D-06 IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-01 Coeff-Com: -0.475D-01 0.765D+00 0.283D+00 Coeff-En: 0.000D+00 0.763D+00 0.237D+00 Coeff: -0.236D-01 0.764D+00 0.260D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=3.38D-03 DE= 1.15D-05 OVMax= 1.22D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.89D-06 CP: 1.00D+00 1.07D+00 -5.04D-01 E= -4819.80085746522 Delta-E= 0.000087246073 Rises=F Damp=F DIIS: error= 4.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80095625597 IErMin= 2 ErrMin= 9.99D-05 ErrMax= 4.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 4.52D-06 IDIUse=3 WtCom= 3.26D-01 WtEn= 6.74D-01 EnCoef did 7 forward-backward iterations Coeff-Com: -0.435D-01 0.630D+00 0.334D+00 0.794D-01 Coeff-En: 0.000D+00 0.636D+00 0.300D+00 0.634D-01 Coeff: -0.142D-01 0.634D+00 0.311D+00 0.687D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.95D-06 MaxDP=3.14D-03 DE= 8.72D-05 OVMax= 1.01D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.33D-06 CP: 1.00D+00 1.08D+00 6.06D-02 5.06D-02 E= -4819.80095012479 Delta-E= -0.000092659568 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80095625597 IErMin= 2 ErrMin= 9.99D-05 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-06 BMatP= 4.52D-06 IDIUse=3 WtCom= 4.85D-01 WtEn= 5.15D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.347D-01 0.471D+00 0.302D+00 0.898D-01 0.172D+00 Coeff-En: 0.000D+00 0.261D+00 0.327D+00 0.107D+00 0.305D+00 Coeff: -0.168D-01 0.363D+00 0.315D+00 0.987D-01 0.240D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.01D-03 DE=-9.27D-05 OVMax= 1.13D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.73D-06 CP: 1.00D+00 1.07D+00 5.27D-01 2.37D-01 -1.20D+00 E= -4819.80092170897 Delta-E= 0.000028415820 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80095625597 IErMin= 2 ErrMin= 9.99D-05 ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 4.52D-06 IDIUse=3 WtCom= 4.85D-01 WtEn= 5.15D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.194D-01 0.231D+00 0.221D+00 0.557D-01 0.353D+00 0.159D+00 Coeff-En: 0.000D+00 0.000D+00 0.991D-01 0.248D-02 0.595D+00 0.303D+00 Coeff: -0.942D-02 0.112D+00 0.158D+00 0.283D-01 0.477D+00 0.233D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.53D-06 MaxDP=1.29D-03 DE= 2.84D-05 OVMax= 6.08D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.08D+00 3.38D-01 2.41D-01 1.53D-02 CP: 3.92D-02 E= -4819.80095796299 Delta-E= -0.000036254016 Rises=F Damp=F DIIS: error= 9.00D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80095796299 IErMin= 7 ErrMin= 9.00D-05 ErrMax= 9.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-06 BMatP= 4.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-02 0.101D+00 0.129D+00-0.624D-02 0.392D+00 0.179D+00 Coeff-Com: 0.215D+00 Coeff: -0.973D-02 0.101D+00 0.129D+00-0.624D-02 0.392D+00 0.179D+00 Coeff: 0.215D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=4.71D-04 DE=-3.63D-05 OVMax= 8.73D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.81D-07 CP: 1.00D+00 1.08D+00 2.61D-01 1.92D-01 1.45D-01 CP: 2.29D-01 2.40D-01 E= -4819.80096223414 Delta-E= -0.000004271154 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80096223414 IErMin= 8 ErrMin= 2.54D-05 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 4.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-02 0.402D-01 0.721D-01-0.319D-01 0.300D+00 0.131D+00 Coeff-Com: 0.212D+00 0.282D+00 Coeff: -0.455D-02 0.402D-01 0.721D-01-0.319D-01 0.300D+00 0.131D+00 Coeff: 0.212D+00 0.282D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=1.39D-04 DE=-4.27D-06 OVMax= 9.31D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 1.08D+00 3.30D-01 1.05D-01 2.22D-01 CP: 2.41D-01 3.62D-01 4.21D-01 E= -4819.80096277051 Delta-E= -0.000000536373 Rises=F Damp=F DIIS: error= 5.85D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80096277051 IErMin= 9 ErrMin= 5.85D-06 ErrMax= 5.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-08 BMatP= 4.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-03-0.220D-02 0.184D-01-0.278D-01 0.134D+00 0.595D-01 Coeff-Com: 0.128D+00 0.273D+00 0.417D+00 Coeff: -0.540D-03-0.220D-02 0.184D-01-0.278D-01 0.134D+00 0.595D-01 Coeff: 0.128D+00 0.273D+00 0.417D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=4.83D-05 DE=-5.36D-07 OVMax= 3.12D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.08D+00 3.18D-01 1.33D-01 1.97D-01 CP: 2.49D-01 3.97D-01 6.19D-01 6.42D-01 E= -4819.80096281012 Delta-E= -0.000000039610 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80096281012 IErMin=10 ErrMin= 3.98D-06 ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 3.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-03-0.107D-01-0.107D-02-0.173D-01 0.366D-01 0.156D-01 Coeff-Com: 0.532D-01 0.132D+00 0.314D+00 0.477D+00 Coeff: 0.567D-03-0.107D-01-0.107D-02-0.173D-01 0.366D-01 0.156D-01 Coeff: 0.532D-01 0.132D+00 0.314D+00 0.477D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=2.09D-05 DE=-3.96D-08 OVMax= 8.26D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.92D-08 CP: 1.00D+00 1.08D+00 3.22D-01 1.28D-01 2.09D-01 CP: 2.53D-01 4.15D-01 6.92D-01 8.78D-01 9.09D-01 E= -4819.80096282278 Delta-E= -0.000000012657 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80096282278 IErMin=11 ErrMin= 2.38D-06 ErrMax= 2.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-03-0.833D-02-0.482D-02-0.884D-02-0.320D-02-0.139D-02 Coeff-Com: 0.138D-01 0.332D-01 0.155D+00 0.388D+00 0.436D+00 Coeff: 0.601D-03-0.833D-02-0.482D-02-0.884D-02-0.320D-02-0.139D-02 Coeff: 0.138D-01 0.332D-01 0.155D+00 0.388D+00 0.436D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.49D-08 MaxDP=1.32D-05 DE=-1.27D-08 OVMax= 5.93D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.08D+00 3.23D-01 1.28D-01 2.07D-01 CP: 2.59D-01 4.35D-01 7.32D-01 9.80D-01 1.25D+00 CP: 7.64D-01 E= -4819.80096282695 Delta-E= -0.000000004165 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80096282695 IErMin=12 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.120D-02-0.290D-02 0.979D-04-0.227D-01-0.961D-02 Coeff-Com: -0.156D-01-0.524D-01-0.379D-01 0.802D-01 0.392D+00 0.669D+00 Coeff: 0.206D-03-0.120D-02-0.290D-02 0.979D-04-0.227D-01-0.961D-02 Coeff: -0.156D-01-0.524D-01-0.379D-01 0.802D-01 0.392D+00 0.669D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.47D-08 MaxDP=1.81D-05 DE=-4.17D-09 OVMax= 6.90D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 1.08D+00 3.24D-01 1.26D-01 2.14D-01 CP: 2.63D-01 4.61D-01 7.97D-01 1.13D+00 1.55D+00 CP: 1.21D+00 9.77D-01 E= -4819.80096283016 Delta-E= -0.000000003216 Rises=F Damp=F DIIS: error= 7.43D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80096283016 IErMin=13 ErrMin= 7.43D-07 ErrMax= 7.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03 0.379D-02 0.774D-03 0.461D-02-0.188D-01-0.626D-02 Coeff-Com: -0.212D-01-0.674D-01-0.119D+00-0.148D+00 0.975D-01 0.572D+00 Coeff-Com: 0.703D+00 Coeff: -0.158D-03 0.379D-02 0.774D-03 0.461D-02-0.188D-01-0.626D-02 Coeff: -0.212D-01-0.674D-01-0.119D+00-0.148D+00 0.975D-01 0.572D+00 Coeff: 0.703D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.29D-08 MaxDP=1.54D-05 DE=-3.22D-09 OVMax= 6.28D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.08D+00 3.26D-01 1.27D-01 2.13D-01 CP: 2.69D-01 4.77D-01 8.58D-01 1.26D+00 1.84D+00 CP: 1.50D+00 1.57D+00 7.70D-01 E= -4819.80096283171 Delta-E= -0.000000001546 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80096283171 IErMin=14 ErrMin= 4.60D-07 ErrMax= 4.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 3.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-03 0.369D-02 0.185D-02 0.369D-02-0.864D-02-0.169D-02 Coeff-Com: -0.129D-01-0.418D-01-0.878D-01-0.152D+00-0.304D-01 0.283D+00 Coeff-Com: 0.608D+00 0.436D+00 Coeff: -0.203D-03 0.369D-02 0.185D-02 0.369D-02-0.864D-02-0.169D-02 Coeff: -0.129D-01-0.418D-01-0.878D-01-0.152D+00-0.304D-01 0.283D+00 Coeff: 0.608D+00 0.436D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=5.86D-06 DE=-1.55D-09 OVMax= 2.81D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 8.58D-09 CP: 1.00D+00 1.08D+00 3.27D-01 1.26D-01 2.13D-01 CP: 2.72D-01 4.87D-01 8.75D-01 1.32D+00 1.98D+00 CP: 1.61D+00 1.71D+00 1.20D+00 6.98D-01 E= -4819.80096283057 Delta-E= 0.000000001135 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4819.80096283171 IErMin=15 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.176D-02 0.118D-02 0.162D-02-0.164D-02 0.536D-03 Coeff-Com: -0.450D-02-0.131D-01-0.342D-01-0.787D-01-0.472D-01 0.457D-01 Coeff-Com: 0.268D+00 0.321D+00 0.540D+00 Coeff: -0.110D-03 0.176D-02 0.118D-02 0.162D-02-0.164D-02 0.536D-03 Coeff: -0.450D-02-0.131D-01-0.342D-01-0.787D-01-0.472D-01 0.457D-01 Coeff: 0.268D+00 0.321D+00 0.540D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=2.88D-06 DE= 1.14D-09 OVMax= 1.05D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 5.66D-09 CP: 1.00D+00 1.08D+00 3.26D-01 1.27D-01 2.13D-01 CP: 2.73D-01 4.89D-01 8.87D-01 1.34D+00 2.03D+00 CP: 1.68D+00 1.83D+00 1.29D+00 1.00D+00 8.76D-01 E= -4819.80096283058 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4819.80096283171 IErMin=15 ErrMin= 1.16D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 2.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-04 0.268D-03 0.403D-03 0.107D-03 0.140D-02 0.104D-02 Coeff-Com: 0.201D-03 0.230D-02 0.254D-03-0.182D-01-0.251D-01-0.556D-01 Coeff-Com: 0.338D-01 0.123D+00 0.472D+00 0.464D+00 Coeff: -0.270D-04 0.268D-03 0.403D-03 0.107D-03 0.140D-02 0.104D-02 Coeff: 0.201D-03 0.230D-02 0.254D-03-0.182D-01-0.251D-01-0.556D-01 Coeff: 0.338D-01 0.123D+00 0.472D+00 0.464D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.06D-09 MaxDP=1.25D-06 DE=-7.28D-12 OVMax= 4.30D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.14D-09 CP: 1.00D+00 1.08D+00 3.26D-01 1.27D-01 2.13D-01 CP: 2.73D-01 4.90D-01 8.90D-01 1.35D+00 2.05D+00 CP: 1.70D+00 1.88D+00 1.35D+00 1.10D+00 1.21D+00 CP: 8.20D-01 E= -4819.80096283321 Delta-E= -0.000000002627 Rises=F Damp=F DIIS: error= 6.29D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80096283321 IErMin=17 ErrMin= 6.29D-08 ErrMax= 6.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-04-0.343D-03-0.406D-04-0.461D-03 0.158D-02 0.676D-03 Coeff-Com: 0.138D-02 0.574D-02 0.110D-01 0.931D-02-0.269D-02-0.593D-01 Coeff-Com: -0.514D-01-0.124D-01 0.209D+00 0.339D+00 0.549D+00 Coeff: 0.134D-04-0.343D-03-0.406D-04-0.461D-03 0.158D-02 0.676D-03 Coeff: 0.138D-02 0.574D-02 0.110D-01 0.931D-02-0.269D-02-0.593D-01 Coeff: -0.514D-01-0.124D-01 0.209D+00 0.339D+00 0.549D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.26D-09 MaxDP=9.38D-07 DE=-2.63D-09 OVMax= 3.07D-06 SCF Done: E(RB3LYP) = -4819.80096283 A.U. after 17 cycles NFock= 17 Conv=0.43D-08 -V/T= 2.0168 KE= 4.740364157367D+03 PE=-4.866951775618D+04 EE= 2.045864464537D+04 Leave Link 502 at Tue Apr 1 05:02:21 2025, MaxMem= 4026531840 cpu: 7080.6 elap: 394.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 05:02:21 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74583 LenP2D= 215185. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 05:02:22 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 05:02:22 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 05:03:40 2025, MaxMem= 4026531840 cpu: 1414.1 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61304675D+01 1.64620364D+00-7.28037885D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000195816 0.000002787 -0.000226445 2 1 -0.000025838 -0.000026250 0.000023551 3 6 0.000080472 -0.000051287 0.000154800 4 1 0.000001929 0.000010830 0.000007925 5 6 -0.000097460 0.000072539 -0.000117974 6 1 0.000016231 -0.000015870 0.000005514 7 1 0.000006529 0.000017982 0.000020965 8 6 -0.000035936 0.000046517 0.000024458 9 7 0.000127267 -0.000098053 0.000039587 10 6 -0.000073592 0.000047120 -0.000075145 11 1 -0.000007967 -0.000005661 -0.000008901 12 7 0.000120042 -0.000051346 0.000168007 13 6 -0.000115700 0.000056405 -0.000131790 14 1 0.000031792 -0.000024962 0.000061518 15 6 -0.000004106 -0.000011699 -0.000217926 16 8 -0.000002833 0.000001111 0.000098078 17 7 0.000004114 0.000078337 0.000017490 18 1 0.000031935 0.000002285 0.000005239 19 6 0.000054149 0.000019014 0.000056211 20 1 -0.000010682 -0.000002374 -0.000018873 21 6 -0.000091766 0.000013076 -0.000060554 22 1 0.000021932 -0.000001289 -0.000010387 23 1 0.000004758 0.000003001 -0.000006634 24 16 -0.000036987 -0.000002581 0.000020507 25 6 0.000121783 -0.000010737 -0.000042955 26 8 -0.000045266 0.000009889 0.000074470 27 7 0.000070402 -0.000001355 0.000131724 28 1 -0.000033630 0.000060832 -0.000065580 29 6 -0.000055414 0.000008135 -0.000148102 30 1 0.000006176 0.000014126 -0.000017427 31 6 -0.000004360 -0.000007896 0.000044159 32 1 -0.000014978 -0.000016611 -0.000012495 33 1 0.000004560 -0.000015144 -0.000006264 34 16 -0.000028457 0.000010966 0.000036992 35 6 0.000107917 -0.000038418 -0.000332590 36 8 0.000004009 0.000107181 0.000112875 37 7 0.000049749 -0.000110860 0.000133229 38 1 -0.000051712 0.000023156 0.000030880 39 6 -0.000009443 0.000087786 -0.000095043 40 1 0.000002839 -0.000048153 0.000003327 41 6 -0.000013682 -0.000072811 -0.000015167 42 1 -0.000003411 -0.000012954 -0.000002107 43 1 0.000015773 0.000003681 -0.000005536 44 6 -0.000048361 0.000054987 -0.000056603 45 7 0.000024953 -0.000081752 0.000067859 46 6 -0.000016068 -0.000021868 0.000018091 47 1 0.000006128 0.000009523 -0.000011235 48 7 -0.000148700 0.000068616 0.000055806 49 6 0.000144910 0.000050033 -0.000043190 50 1 0.000017047 -0.000034745 0.000003377 51 6 -0.000098752 0.000003765 -0.000073548 52 8 -0.000004925 0.000006459 0.000075468 53 26 -0.000124093 0.000147453 -0.000103832 54 6 -0.000054617 -0.000066606 -0.000009914 55 6 -0.000012373 -0.000027320 -0.000006999 56 6 0.000043647 0.000011754 0.000043103 57 6 0.000013282 -0.000008834 -0.000001269 58 7 0.000049114 -0.000107176 0.000057026 59 6 -0.000076722 0.000039415 -0.000023903 60 6 0.000090000 -0.000084345 0.000099795 61 6 -0.000096551 0.000048213 -0.000008011 62 6 0.000128916 0.000075580 -0.000021930 63 6 0.000053854 0.000070617 0.000001798 64 6 -0.000026036 0.000013718 -0.000050945 65 6 -0.000008816 0.000021434 -0.000051922 66 6 -0.000013407 -0.000067551 0.000211637 67 8 -0.000067636 -0.000053902 -0.000033806 68 8 0.000090509 0.000074729 -0.000049719 69 7 -0.000031582 -0.000128560 0.000031941 70 6 0.000003222 0.000067801 -0.000007085 71 6 0.000044246 0.000006885 -0.000043707 72 6 -0.000037414 0.000008206 -0.000015855 73 6 0.000012720 0.000038886 -0.000014458 74 6 -0.000003549 -0.000002486 0.000003342 75 6 -0.000044210 -0.000023414 0.000037943 76 6 0.000042672 -0.000024391 0.000017321 77 7 0.000100789 -0.000069445 -0.000067114 78 6 0.000065443 0.000025730 0.000000196 79 6 -0.000016332 -0.000010391 -0.000010874 80 6 0.000021646 -0.000021535 0.000020517 81 6 -0.000050742 -0.000005687 -0.000014738 82 6 -0.000002748 0.000051440 -0.000040155 83 6 0.000011222 -0.000022190 -0.000027201 84 6 0.000030463 0.000018264 0.000006924 85 7 -0.000021167 0.000051289 0.000021278 86 6 0.000048954 0.000085431 -0.000037513 87 6 -0.000040399 -0.000053224 0.000027455 88 6 -0.000062131 0.000084790 -0.000089485 89 6 0.000018160 -0.000038274 -0.000020581 90 6 0.000006690 0.000000495 0.000021561 91 6 -0.000007006 -0.000059127 0.000081383 92 6 0.000228341 -0.000175270 -0.000146758 93 6 0.000186566 0.000531863 0.000220868 94 8 -0.000063958 0.000181426 0.000148574 95 8 -0.000296401 -0.000297336 -0.000276991 96 1 -0.000007304 0.000009673 -0.000011207 97 1 0.000000657 0.000003488 -0.000002367 98 1 0.000005435 -0.000012529 -0.000000070 99 1 -0.000046834 -0.000019449 0.000008901 100 1 0.000007816 -0.000044936 0.000040246 101 1 0.000018142 -0.000001430 0.000018311 102 1 0.000001442 0.000006871 -0.000004599 103 1 0.000002618 0.000001083 0.000015095 104 1 -0.000003284 -0.000010909 0.000002418 105 1 -0.000034558 0.000008760 0.000000457 106 1 0.000023716 -0.000027370 0.000003697 107 1 -0.000020485 -0.000056804 -0.000026281 108 1 -0.000002621 -0.000023072 0.000027207 109 1 -0.000065542 -0.000014003 0.000037704 110 1 0.000004548 0.000015204 -0.000005673 111 1 0.000031850 -0.000029761 0.000004159 112 1 -0.000012053 -0.000002693 -0.000006303 113 1 -0.000007964 0.000024024 0.000004263 114 1 -0.000022449 -0.000007162 -0.000014072 115 1 -0.000002167 0.000005473 0.000006266 116 1 0.000008074 -0.000001804 -0.000039745 117 1 -0.000035404 -0.000007979 -0.000023151 118 1 0.000003969 -0.000022215 -0.000004812 119 1 0.000026325 -0.000083185 0.000023556 120 1 0.000005519 0.000028875 -0.000003084 121 1 0.000040589 0.000004516 -0.000026613 122 1 0.000016211 0.000013497 -0.000002053 123 1 -0.000018543 0.000003532 0.000004104 124 1 -0.000004182 -0.000002185 0.000004088 125 1 0.000047491 -0.000023325 -0.000021486 126 1 0.000001433 -0.000003595 -0.000004284 127 1 0.000010734 -0.000005134 -0.000022337 128 6 0.000316234 -0.000052811 0.000135021 129 8 -0.000177539 0.000098739 0.000039197 130 6 0.000033713 -0.000005679 -0.000052310 131 1 0.000012493 -0.000057731 0.000049293 132 1 -0.000035167 -0.000016917 0.000019178 133 1 -0.000009875 0.000034716 0.000042217 134 7 -0.000038609 -0.000014361 0.000057211 135 1 0.000026306 0.000003507 0.000006960 136 1 -0.000024700 -0.000010662 -0.000015221 137 6 -0.000083335 -0.000169726 -0.000038138 138 8 0.000011010 0.000018700 -0.000008338 139 6 0.000015390 0.000004724 0.000015737 140 1 0.000013043 0.000040173 -0.000044111 141 1 -0.000007263 -0.000009412 -0.000001491 142 1 0.000021567 0.000019483 0.000041568 143 7 0.000023998 -0.000008965 0.000055184 144 1 -0.000009028 -0.000007956 -0.000002001 145 1 -0.000036836 0.000016324 -0.000007733 146 6 0.000041782 -0.000191130 0.000229675 147 8 -0.000033084 0.000098419 -0.000112237 148 6 -0.000066569 0.000172319 -0.000179107 149 1 0.000036712 -0.000046907 0.000028999 150 1 -0.000003272 -0.000017703 0.000033705 151 1 0.000014465 -0.000049468 0.000039798 152 7 0.000054954 0.000013760 0.000107775 153 1 -0.000014524 -0.000002579 0.000019173 154 1 0.000010825 -0.000018128 -0.000009872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531863 RMS 0.000072047 Leave Link 716 at Tue Apr 1 05:03:41 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433128 RMS 0.000053143 Search for a local minimum. Step number 33 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53143D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 DE= -2.49D-05 DEPred=-3.02D-05 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 1.1382D+00 1.4892D-01 Trust test= 8.23D-01 RLast= 4.96D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 ITU= -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00040 0.00084 0.00212 0.00251 0.00266 Eigenvalues --- 0.00276 0.00307 0.00317 0.00331 0.00386 Eigenvalues --- 0.00420 0.00475 0.00478 0.00512 0.00525 Eigenvalues --- 0.00540 0.00643 0.00671 0.00690 0.00716 Eigenvalues --- 0.00750 0.00780 0.00786 0.00814 0.00830 Eigenvalues --- 0.00928 0.00956 0.00972 0.01065 0.01077 Eigenvalues --- 0.01099 0.01165 0.01219 0.01266 0.01288 Eigenvalues --- 0.01301 0.01334 0.01364 0.01376 0.01402 Eigenvalues --- 0.01418 0.01427 0.01433 0.01473 0.01481 Eigenvalues --- 0.01494 0.01538 0.01551 0.01581 0.01607 Eigenvalues --- 0.01625 0.01677 0.01699 0.01726 0.01795 Eigenvalues --- 0.01819 0.01867 0.01885 0.01897 0.01907 Eigenvalues --- 0.01938 0.01947 0.01955 0.01983 0.01998 Eigenvalues --- 0.02008 0.02020 0.02034 0.02058 0.02069 Eigenvalues --- 0.02077 0.02080 0.02116 0.02127 0.02170 Eigenvalues --- 0.02173 0.02189 0.02196 0.02205 0.02219 Eigenvalues --- 0.02220 0.02276 0.02316 0.02384 0.02415 Eigenvalues --- 0.02528 0.02569 0.02650 0.02685 0.02740 Eigenvalues --- 0.02900 0.02995 0.03110 0.03186 0.03339 Eigenvalues --- 0.03657 0.03788 0.03849 0.03907 0.04117 Eigenvalues --- 0.04208 0.04425 0.04438 0.04585 0.04599 Eigenvalues --- 0.04746 0.04769 0.04839 0.04919 0.04989 Eigenvalues --- 0.05034 0.05123 0.05169 0.05315 0.05366 Eigenvalues --- 0.05399 0.05419 0.05423 0.05442 0.05507 Eigenvalues --- 0.05583 0.05646 0.05653 0.05702 0.05716 Eigenvalues --- 0.05786 0.05883 0.05965 0.06032 0.06169 Eigenvalues --- 0.06261 0.06389 0.06589 0.06667 0.06840 Eigenvalues --- 0.06846 0.06950 0.06963 0.07086 0.07105 Eigenvalues --- 0.07109 0.07134 0.07193 0.07198 0.07204 Eigenvalues --- 0.07219 0.07283 0.07350 0.07379 0.07432 Eigenvalues --- 0.07523 0.07542 0.07955 0.08598 0.09225 Eigenvalues --- 0.09429 0.09477 0.09531 0.09547 0.09619 Eigenvalues --- 0.09757 0.09869 0.10196 0.11061 0.11248 Eigenvalues --- 0.11473 0.11712 0.12096 0.12469 0.12937 Eigenvalues --- 0.12985 0.13024 0.13271 0.13304 0.13436 Eigenvalues --- 0.13991 0.14055 0.14303 0.14559 0.15228 Eigenvalues --- 0.15690 0.15722 0.15764 0.15837 0.15890 Eigenvalues --- 0.15955 0.15969 0.15977 0.15981 0.15985 Eigenvalues --- 0.15994 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16005 0.16006 0.16008 0.16018 0.16021 Eigenvalues --- 0.16021 0.16030 0.16045 0.16062 0.16104 Eigenvalues --- 0.16134 0.16166 0.16307 0.16374 0.16707 Eigenvalues --- 0.17018 0.17222 0.17512 0.17692 0.18035 Eigenvalues --- 0.18135 0.18998 0.19166 0.19285 0.19393 Eigenvalues --- 0.19533 0.19905 0.19992 0.20221 0.20713 Eigenvalues --- 0.20953 0.21185 0.21493 0.21827 0.21932 Eigenvalues --- 0.22017 0.22282 0.22659 0.22743 0.22852 Eigenvalues --- 0.22931 0.23184 0.23235 0.23342 0.23442 Eigenvalues --- 0.23705 0.23727 0.23786 0.23804 0.23822 Eigenvalues --- 0.23880 0.23892 0.24160 0.24280 0.24394 Eigenvalues --- 0.24462 0.24554 0.24632 0.24758 0.24820 Eigenvalues --- 0.24884 0.24922 0.24932 0.24957 0.24966 Eigenvalues --- 0.24976 0.24985 0.24991 0.24994 0.24997 Eigenvalues --- 0.24997 0.24999 0.25007 0.25014 0.25029 Eigenvalues --- 0.25095 0.25123 0.25171 0.25337 0.25366 Eigenvalues --- 0.25635 0.26057 0.26246 0.26509 0.26678 Eigenvalues --- 0.26832 0.27439 0.27754 0.27908 0.28339 Eigenvalues --- 0.28381 0.28609 0.28717 0.28851 0.29004 Eigenvalues --- 0.29298 0.29594 0.29944 0.30313 0.30505 Eigenvalues --- 0.30585 0.30844 0.31424 0.31618 0.31918 Eigenvalues --- 0.32307 0.32430 0.32475 0.32545 0.32651 Eigenvalues --- 0.32833 0.32978 0.33120 0.33360 0.33866 Eigenvalues --- 0.33877 0.33898 0.33909 0.33934 0.33941 Eigenvalues --- 0.33948 0.33978 0.33982 0.33991 0.33996 Eigenvalues --- 0.34051 0.34072 0.34113 0.34133 0.34144 Eigenvalues --- 0.34178 0.34186 0.34194 0.34195 0.34211 Eigenvalues --- 0.34216 0.34231 0.34267 0.34276 0.34282 Eigenvalues --- 0.34293 0.34318 0.34323 0.34331 0.34376 Eigenvalues --- 0.34382 0.34411 0.34419 0.34431 0.34443 Eigenvalues --- 0.34458 0.34469 0.34484 0.34487 0.34501 Eigenvalues --- 0.34512 0.34515 0.34527 0.34534 0.34569 Eigenvalues --- 0.34589 0.34614 0.34628 0.34757 0.34862 Eigenvalues --- 0.34906 0.35517 0.35553 0.35644 0.35724 Eigenvalues --- 0.35760 0.36064 0.36117 0.36127 0.36258 Eigenvalues --- 0.36356 0.36502 0.36526 0.37170 0.37505 Eigenvalues --- 0.37788 0.38666 0.38804 0.39083 0.39537 Eigenvalues --- 0.39772 0.40270 0.41001 0.41968 0.42407 Eigenvalues --- 0.42755 0.42971 0.43225 0.44616 0.44696 Eigenvalues --- 0.44976 0.45072 0.45227 0.45315 0.45456 Eigenvalues --- 0.45564 0.45640 0.45915 0.45953 0.46041 Eigenvalues --- 0.46165 0.46324 0.46531 0.47287 0.47550 Eigenvalues --- 0.48054 0.48498 0.48645 0.48704 0.48979 Eigenvalues --- 0.49038 0.49338 0.50313 0.50607 0.50991 Eigenvalues --- 0.51337 0.51671 0.51782 0.52268 0.52922 Eigenvalues --- 0.53259 0.54206 0.55894 0.58093 0.60191 Eigenvalues --- 0.61317 0.62077 0.76605 0.79290 0.81063 Eigenvalues --- 0.83460 0.89988 0.91004 0.91575 0.92163 Eigenvalues --- 0.93017 0.93540 0.93725 1.00107 1.41009 Eigenvalues --- 4.06731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.31016649D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.49D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6571649627D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 3.51D-05 Info= 0 Equed=N FErr= 1.77D-12 BErr= 9.50D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.18943 -0.18287 0.57866 -0.18585 -0.77262 RFO-DIIS coefs: 0.09820 0.09753 0.18813 0.07006 -0.08067 Iteration 1 RMS(Cart)= 0.00681269 RMS(Int)= 0.00005382 Iteration 2 RMS(Cart)= 0.00005661 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000410 ITry= 1 IFail=0 DXMaxC= 9.24D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94336 0.00001 -0.00000 0.00017 0.00017 1.94353 R2 2.76990 -0.00003 0.00003 0.00003 0.00006 2.76996 R3 2.59510 -0.00026 -0.00008 -0.00054 -0.00062 2.59449 R4 2.06879 0.00000 0.00005 -0.00001 0.00004 2.06883 R5 2.94779 -0.00012 0.00053 -0.00041 0.00012 2.94790 R6 2.90006 -0.00005 0.00015 -0.00020 -0.00006 2.90000 R7 2.07578 0.00001 -0.00009 0.00000 -0.00009 2.07569 R8 2.06698 0.00002 -0.00004 0.00008 0.00004 2.06702 R9 2.82892 -0.00005 0.00023 -0.00013 0.00010 2.82902 R10 2.62175 0.00008 -0.00003 0.00020 0.00017 2.62191 R11 2.60772 -0.00005 0.00016 -0.00015 0.00001 2.60772 R12 2.50806 -0.00004 -0.00005 0.00003 -0.00002 2.50805 R13 2.03927 0.00001 0.00001 0.00002 0.00002 2.03929 R14 2.58782 -0.00003 0.00002 -0.00014 -0.00011 2.58771 R15 2.59455 -0.00003 -0.00007 0.00005 -0.00002 2.59452 R16 3.74491 -0.00010 -0.00038 0.00015 -0.00023 3.74468 R17 2.03774 0.00003 0.00001 0.00002 0.00003 2.03777 R18 2.31558 0.00008 0.00001 0.00012 0.00013 2.31571 R19 2.58271 -0.00006 -0.00056 0.00003 -0.00053 2.58218 R20 1.91550 0.00002 -0.00002 0.00007 0.00005 1.91555 R21 2.76254 -0.00002 0.00022 -0.00014 0.00008 2.76262 R22 2.59859 -0.00004 0.00014 -0.00013 0.00002 2.59861 R23 2.06852 0.00000 0.00004 -0.00002 0.00002 2.06854 R24 2.91274 -0.00011 0.00030 -0.00052 -0.00022 2.91252 R25 2.91316 -0.00008 -0.00048 0.00021 -0.00027 2.91289 R26 2.06970 -0.00001 -0.00002 -0.00003 -0.00005 2.06966 R27 2.06589 0.00001 0.00007 -0.00005 0.00002 2.06591 R28 3.46665 -0.00005 -0.00023 0.00014 -0.00009 3.46657 R29 3.56938 0.00002 -0.00072 0.00055 -0.00017 3.56921 R30 2.33160 -0.00008 0.00004 -0.00013 -0.00009 2.33150 R31 2.54415 0.00003 0.00007 0.00002 0.00009 2.54424 R32 1.90992 -0.00000 0.00003 -0.00004 -0.00001 1.90991 R33 2.74157 0.00010 -0.00000 0.00016 0.00016 2.74173 R34 2.58534 0.00002 -0.00005 0.00012 0.00007 2.58541 R35 2.06874 0.00001 -0.00001 -0.00002 -0.00002 2.06871 R36 2.91004 -0.00007 -0.00049 0.00042 -0.00007 2.90998 R37 2.91550 0.00002 0.00016 -0.00014 0.00002 2.91552 R38 2.06788 -0.00001 0.00002 -0.00010 -0.00008 2.06780 R39 2.06531 0.00001 0.00000 0.00006 0.00006 2.06537 R40 3.48240 0.00001 -0.00027 0.00021 -0.00006 3.48234 R41 3.56301 0.00000 -0.00035 0.00031 -0.00004 3.56297 R42 2.33820 -0.00014 0.00008 -0.00025 -0.00017 2.33803 R43 2.55462 0.00020 0.00007 0.00019 0.00026 2.55488 R44 1.93006 0.00002 -0.00013 0.00009 -0.00004 1.93001 R45 2.76696 0.00002 0.00065 -0.00068 -0.00003 2.76693 R46 2.06603 0.00002 0.00002 0.00005 0.00007 2.06609 R47 2.90844 0.00004 -0.00018 0.00023 0.00005 2.90848 R48 2.91434 0.00009 0.00022 0.00002 0.00024 2.91458 R49 2.06490 -0.00001 -0.00002 -0.00005 -0.00007 2.06483 R50 2.07501 -0.00001 0.00003 -0.00000 0.00002 2.07503 R51 2.82965 0.00000 0.00002 0.00007 0.00009 2.82974 R52 2.61364 -0.00001 -0.00010 0.00006 -0.00004 2.61360 R53 2.61895 0.00007 0.00016 -0.00001 0.00015 2.61910 R54 2.49554 -0.00000 -0.00011 0.00009 -0.00002 2.49552 R55 2.04057 0.00001 0.00000 0.00002 0.00003 2.04060 R56 2.61657 0.00003 0.00000 -0.00001 -0.00001 2.61656 R57 2.58204 -0.00013 0.00019 -0.00024 -0.00005 2.58199 R58 3.69654 0.00002 0.00043 0.00008 0.00051 3.69705 R59 2.03693 -0.00003 0.00002 -0.00002 -0.00000 2.03693 R60 2.33530 0.00008 -0.00004 0.00006 0.00003 2.33533 R61 2.56964 -0.00011 -0.00002 -0.00005 -0.00008 2.56957 R62 3.67443 0.00010 -0.00023 0.00053 0.00030 3.67473 R63 3.84179 0.00002 -0.00005 0.00004 -0.00001 3.84178 R64 3.92371 -0.00014 0.00017 -0.00059 -0.00042 3.92329 R65 3.85052 -0.00001 0.00029 0.00000 0.00029 3.85081 R66 2.61617 -0.00002 -0.00012 0.00009 -0.00003 2.61614 R67 2.64644 0.00002 0.00017 -0.00003 0.00014 2.64658 R68 2.06240 0.00005 -0.00011 0.00009 -0.00002 2.06238 R69 2.61401 -0.00001 0.00019 -0.00016 0.00002 2.61403 R70 2.63538 0.00002 -0.00017 0.00012 -0.00005 2.63532 R71 2.04841 0.00000 0.00000 0.00002 0.00002 2.04843 R72 2.63337 -0.00001 0.00032 -0.00021 0.00012 2.63349 R73 2.63263 0.00007 -0.00016 0.00016 -0.00001 2.63262 R74 2.04880 0.00001 -0.00003 0.00004 0.00001 2.04881 R75 2.65088 -0.00000 0.00000 -0.00000 0.00000 2.65088 R76 2.61298 -0.00005 -0.00001 -0.00005 -0.00006 2.61292 R77 2.04924 0.00000 0.00007 -0.00003 0.00004 2.04929 R78 2.62481 -0.00001 0.00019 -0.00008 0.00011 2.62492 R79 2.60766 -0.00003 -0.00035 0.00003 -0.00031 2.60735 R80 2.75329 0.00005 -0.00009 0.00022 0.00013 2.75342 R81 2.59066 -0.00001 -0.00003 0.00004 0.00001 2.59068 R82 2.83573 0.00002 -0.00000 0.00016 0.00016 2.83589 R83 2.74616 -0.00002 0.00023 -0.00014 0.00009 2.74625 R84 2.83013 -0.00000 0.00004 -0.00004 0.00001 2.83014 R85 2.07397 -0.00000 0.00011 0.00001 0.00012 2.07409 R86 2.07995 0.00000 -0.00013 0.00003 -0.00010 2.07985 R87 2.07346 0.00002 -0.00007 0.00013 0.00006 2.07352 R88 2.93746 -0.00004 0.00002 -0.00004 -0.00001 2.93745 R89 2.06736 -0.00002 -0.00004 -0.00009 -0.00012 2.06723 R90 2.07171 0.00000 0.00005 -0.00004 0.00001 2.07172 R91 2.92335 0.00010 -0.00013 0.00051 0.00038 2.92372 R92 2.07366 0.00004 -0.00005 0.00010 0.00006 2.07372 R93 2.07081 -0.00000 -0.00002 0.00002 -0.00001 2.07081 R94 2.37965 -0.00008 0.00001 -0.00013 -0.00012 2.37954 R95 2.38467 -0.00010 -0.00003 -0.00005 -0.00008 2.38460 R96 2.57850 -0.00002 0.00022 -0.00015 0.00008 2.57857 R97 2.59541 0.00003 -0.00023 0.00008 -0.00015 2.59526 R98 2.73249 -0.00003 0.00006 -0.00012 -0.00006 2.73243 R99 2.60316 0.00001 -0.00003 0.00006 0.00003 2.60319 R100 2.83761 0.00002 -0.00001 0.00006 0.00004 2.83766 R101 2.75502 0.00005 0.00015 -0.00004 0.00011 2.75513 R102 2.83589 0.00005 0.00015 0.00001 0.00016 2.83604 R103 2.07091 -0.00001 0.00003 -0.00003 0.00001 2.07092 R104 2.07737 0.00001 -0.00001 0.00003 0.00002 2.07739 R105 2.06562 0.00000 -0.00004 0.00002 -0.00002 2.06560 R106 2.90231 0.00001 0.00012 -0.00000 0.00012 2.90243 R107 2.06446 0.00000 -0.00001 -0.00002 -0.00003 2.06443 R108 2.06671 -0.00002 0.00006 -0.00009 -0.00003 2.06668 R109 2.06981 -0.00001 -0.00000 -0.00002 -0.00002 2.06978 R110 2.07138 0.00001 0.00001 0.00002 0.00004 2.07142 R111 2.58232 0.00002 0.00003 0.00007 0.00010 2.58242 R112 2.56824 0.00001 -0.00013 0.00007 -0.00006 2.56818 R113 2.73676 -0.00001 0.00015 -0.00008 0.00007 2.73683 R114 2.60297 0.00003 0.00001 -0.00006 -0.00005 2.60292 R115 2.83851 0.00001 -0.00007 0.00008 0.00001 2.83852 R116 2.75783 -0.00007 0.00006 -0.00005 0.00001 2.75784 R117 2.83732 -0.00002 0.00025 -0.00020 0.00005 2.83737 R118 2.07499 0.00004 0.00006 0.00005 0.00010 2.07510 R119 2.07675 -0.00002 0.00001 -0.00003 -0.00003 2.07672 R120 2.06555 -0.00002 -0.00013 0.00004 -0.00009 2.06546 R121 2.90540 0.00001 0.00008 -0.00011 -0.00003 2.90538 R122 2.06313 0.00001 0.00007 -0.00002 0.00005 2.06319 R123 2.06659 0.00000 -0.00001 0.00005 0.00003 2.06662 R124 2.07035 0.00003 0.00001 -0.00000 0.00001 2.07036 R125 2.07236 0.00001 0.00001 0.00002 0.00002 2.07238 R126 2.60759 0.00003 0.00025 -0.00004 0.00021 2.60780 R127 2.55990 -0.00004 -0.00028 0.00009 -0.00018 2.55971 R128 2.75143 0.00005 -0.00001 0.00005 0.00004 2.75147 R129 2.58516 -0.00003 0.00001 -0.00007 -0.00006 2.58510 R130 2.83403 -0.00001 -0.00004 -0.00001 -0.00005 2.83398 R131 2.76557 -0.00010 0.00003 -0.00015 -0.00013 2.76545 R132 2.83177 -0.00009 0.00006 -0.00005 0.00001 2.83178 R133 2.07592 0.00001 -0.00002 0.00003 0.00001 2.07592 R134 2.07647 0.00000 0.00002 0.00002 0.00004 2.07652 R135 2.06740 0.00001 0.00001 0.00003 0.00004 2.06744 R136 2.94093 -0.00018 0.00017 -0.00060 -0.00043 2.94051 R137 2.07274 -0.00000 0.00003 -0.00004 -0.00001 2.07273 R138 2.07006 0.00004 -0.00009 0.00017 0.00008 2.07015 R139 2.97963 -0.00039 0.00284 -0.00170 0.00114 2.98078 R140 2.07577 0.00002 -0.00009 0.00004 -0.00005 2.07572 R141 2.06841 0.00000 -0.00013 0.00009 -0.00004 2.06836 R142 2.37969 0.00010 -0.00012 0.00020 0.00008 2.37977 R143 2.36364 0.00043 -0.00093 0.00058 -0.00035 2.36329 R144 2.32256 0.00020 -0.00003 0.00024 0.00021 2.32277 R145 2.87619 -0.00001 -0.00023 0.00003 -0.00021 2.87599 R146 2.06910 0.00001 -0.00032 0.00006 -0.00026 2.06884 R147 2.07354 0.00004 0.00013 0.00004 0.00017 2.07371 R148 2.06382 -0.00001 0.00013 0.00001 0.00014 2.06396 R149 1.90912 -0.00001 -0.00018 0.00003 -0.00015 1.90896 R150 1.90817 -0.00002 -0.00012 -0.00001 -0.00013 1.90803 R151 2.31141 0.00001 -0.00001 0.00001 -0.00000 2.31141 R152 2.87899 0.00000 0.00003 -0.00001 0.00002 2.87902 R153 2.06915 -0.00003 -0.00013 -0.00002 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-0.00000 -0.00818 -0.00346 -0.01163 -3.10512 D444 -0.96611 -0.00000 -0.00828 -0.00352 -0.01180 -0.97790 D445 -1.59235 -0.00002 0.01393 0.00002 0.01395 -1.57841 D446 0.51130 -0.00005 0.01373 -0.00036 0.01337 0.52467 D447 2.62427 0.00001 0.01324 0.00061 0.01384 2.63811 D448 1.53158 0.00005 0.01181 0.00339 0.01520 1.54678 D449 -2.64795 0.00002 0.01161 0.00301 0.01462 -2.63333 D450 -0.53498 0.00009 0.01112 0.00398 0.01510 -0.51989 Item Value Threshold Converged? Maximum Force 0.000433 0.002500 YES RMS Force 0.000053 0.001667 YES Maximum Displacement 0.092444 0.010000 NO RMS Displacement 0.006815 0.006667 NO Predicted change in Energy=-1.596030D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 05:03:41 2025, MaxMem= 4026531840 cpu: 7.2 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.459481 6.382994 18.186496 2 1 0 21.891973 5.449905 18.179580 3 6 0 21.312952 6.942147 19.533512 4 1 0 20.246969 7.048409 19.759178 5 6 0 21.960776 5.978607 20.575337 6 1 0 23.052657 6.043166 20.474691 7 1 0 21.699448 6.352707 21.569417 8 6 0 21.518388 4.562062 20.378188 9 7 0 22.011949 3.828533 19.308904 10 6 0 21.331834 2.689770 19.355000 11 1 0 21.485425 1.874060 18.665372 12 7 0 20.432287 2.613884 20.384657 13 6 0 20.558804 3.817416 21.033139 14 1 0 19.963774 4.063081 21.898245 15 6 0 21.913922 8.345247 19.692198 16 8 0 21.659807 9.044776 20.665716 17 7 0 13.084544 3.000626 26.350630 18 1 0 13.575069 2.893274 27.231187 19 6 0 13.911484 2.827976 25.157498 20 1 0 14.196932 3.801683 24.746866 21 6 0 15.168167 2.013573 25.522079 22 1 0 14.870502 1.055097 25.960504 23 1 0 15.741777 1.793395 24.617839 24 16 0 16.292912 2.830858 26.718790 25 6 0 13.190075 2.093260 24.010422 26 8 0 13.504604 2.361751 22.848013 27 7 0 12.222390 3.595454 20.088950 28 1 0 12.992372 4.210693 20.312744 29 6 0 12.334263 2.773243 18.898801 30 1 0 11.486832 2.977882 18.236692 31 6 0 13.665331 3.034233 18.169819 32 1 0 14.500033 2.726470 18.806923 33 1 0 13.683514 2.425500 17.262271 34 16 0 13.901095 4.815045 17.758797 35 6 0 12.253148 1.261639 19.196762 36 8 0 11.753496 0.493623 18.365351 37 7 0 12.818254 0.853885 20.355316 38 1 0 13.075601 1.532605 21.073790 39 6 0 12.844590 -0.562273 20.726351 40 1 0 12.977515 -1.130237 19.801625 41 6 0 13.999205 -0.895340 21.687999 42 1 0 13.875411 -0.330740 22.615259 43 1 0 13.895415 -1.957392 21.946850 44 6 0 15.359378 -0.647876 21.112670 45 7 0 15.901520 -1.468775 20.140532 46 6 0 17.094863 -0.949884 19.915607 47 1 0 17.810520 -1.364836 19.221563 48 7 0 17.395670 0.155539 20.693258 49 6 0 16.269686 0.343283 21.444105 50 1 0 16.172776 1.157410 22.143867 51 6 0 11.462534 -0.888985 21.327984 52 8 0 11.216016 -0.849683 22.538311 53 26 0 19.013329 1.254586 20.640777 54 6 0 20.753825 -1.046476 18.814803 55 6 0 20.288873 0.034388 23.507844 56 6 0 17.261705 3.640247 22.427197 57 6 0 17.687639 2.524842 17.739957 58 7 0 20.256094 -0.179464 21.065555 59 6 0 20.905372 -1.041341 20.190877 60 6 0 21.753270 -1.979683 20.914460 61 6 0 21.606880 -1.677340 22.243594 62 6 0 20.681918 -0.559188 22.321817 63 6 0 22.246614 -2.354068 23.416505 64 6 0 22.613213 -3.032051 20.277999 65 6 0 24.045543 -2.552579 19.910859 66 6 0 25.116456 -2.781976 21.003676 67 8 0 26.238356 -2.253577 20.785250 68 8 0 24.848357 -3.496026 22.008952 69 7 0 18.808019 1.751126 22.601468 70 6 0 19.416293 1.113739 23.643418 71 6 0 19.040166 1.703648 24.908835 72 6 0 18.177883 2.735334 24.609290 73 6 0 18.042913 2.746808 23.157643 74 6 0 19.533654 1.234720 26.247285 75 6 0 17.493486 3.691520 25.541825 76 6 0 18.447526 4.521303 26.413749 77 7 0 17.725401 2.813083 20.168980 78 6 0 17.116773 3.670383 21.041960 79 6 0 16.283743 4.620395 20.334133 80 6 0 16.412201 4.320482 18.995928 81 6 0 17.313178 3.174586 18.925463 82 6 0 15.450883 5.677285 21.001647 83 6 0 15.778878 4.978622 17.804216 84 6 0 16.091627 6.476817 17.657999 85 7 0 19.171186 0.800672 18.660496 86 6 0 18.530448 1.435709 17.616198 87 6 0 18.894725 0.816743 16.349642 88 6 0 19.771552 -0.191479 16.642930 89 6 0 19.924139 -0.174905 18.098272 90 6 0 18.374721 1.240671 15.008406 91 6 0 20.459967 -1.171940 15.742749 92 6 0 19.878365 -2.613345 15.816102 93 6 0 20.975818 -3.707884 16.108749 94 8 0 21.892815 -3.358784 16.898136 95 8 0 20.772636 -4.805627 15.545121 96 1 0 17.285453 1.117781 14.936558 97 1 0 18.593977 2.296301 14.796196 98 1 0 18.824431 0.643534 14.209582 99 1 0 14.896224 5.259610 21.852359 100 1 0 16.066175 6.501306 21.389078 101 1 0 14.722932 6.106327 20.308358 102 1 0 19.613191 0.142236 26.280661 103 1 0 20.531523 1.634591 26.477147 104 1 0 18.854913 1.536144 27.049319 105 1 0 22.533282 -1.630542 24.190437 106 1 0 21.558877 -3.073830 23.885872 107 1 0 23.150145 -2.889286 23.098465 108 1 0 19.159694 -2.690658 16.643190 109 1 0 19.334118 -2.872057 14.902395 110 1 0 15.736564 7.050701 18.518563 111 1 0 17.172866 6.630864 17.571410 112 1 0 15.614732 6.882669 16.757715 113 1 0 19.054312 3.888100 27.067135 114 1 0 19.128379 5.082808 25.765061 115 1 0 17.893480 5.233185 27.036484 116 1 0 24.371736 -3.097728 19.016085 117 1 0 24.053423 -1.492883 19.631908 118 1 0 20.421422 -0.807244 14.709033 119 1 0 21.516664 -1.243463 16.022646 120 1 0 22.723019 -3.877182 20.963846 121 1 0 22.136680 -3.399065 19.361427 122 1 0 17.268886 2.903847 16.814213 123 1 0 16.706922 4.389518 22.980609 124 1 0 20.710019 -0.379912 24.416695 125 1 0 21.299057 -1.796837 18.239690 126 1 0 16.128405 4.483806 16.895923 127 1 0 16.878095 4.388461 24.968233 128 6 0 20.471704 6.592800 17.256309 129 8 0 19.642313 7.494779 17.353091 130 6 0 20.472657 5.603588 16.099736 131 1 0 21.484275 5.295285 15.816675 132 1 0 19.927460 4.701086 16.403789 133 1 0 19.963684 6.049296 15.242303 134 7 0 22.803672 8.710707 18.721675 135 1 0 22.824703 8.178373 17.863395 136 1 0 23.124738 9.667986 18.720167 137 6 0 12.019164 3.870025 26.342007 138 8 0 11.569401 4.352747 25.312068 139 6 0 11.400638 4.161520 27.703453 140 1 0 10.362598 3.813381 27.700782 141 1 0 11.929000 3.690947 28.538587 142 1 0 11.381260 5.245008 27.855519 143 7 0 12.330512 1.121914 24.371403 144 1 0 11.918463 0.484355 23.680727 145 1 0 12.111721 0.992559 25.348073 146 6 0 11.026025 3.746916 20.735153 147 8 0 10.033773 3.095737 20.418560 148 6 0 11.023529 4.752529 21.874032 149 1 0 11.275943 4.262157 22.819671 150 1 0 11.741480 5.564832 21.716291 151 1 0 10.017876 5.170004 21.964799 152 7 0 10.520919 -1.191955 20.394975 153 1 0 10.716323 -0.883158 19.441417 154 1 0 9.558760 -1.155170 20.709601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243156 0.0160383 0.0153127 Leave Link 202 at Tue Apr 1 05:03:41 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18653.0297676855 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 05:03:41 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74606 LenP2D= 215231. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1289 1295 1303 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 05:03:45 2025, MaxMem= 4026531840 cpu: 61.6 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 05:03:45 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.001675 0.003608 -0.001266 Rot= 1.000000 -0.000049 0.000014 0.000000 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92715846318 Leave Link 401 at Tue Apr 1 05:03:55 2025, MaxMem= 4026531840 cpu: 187.0 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80049693752 DIIS: error= 7.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80049693752 IErMin= 1 ErrMin= 7.76D-04 ErrMax= 7.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 2.42D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=3.24D-03 OVMax= 3.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.93D-05 CP: 1.00D+00 E= -4819.80096789910 Delta-E= -0.000470961579 Rises=F Damp=F DIIS: error= 6.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80096789910 IErMin= 2 ErrMin= 6.79D-05 ErrMax= 6.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 2.42D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-01 0.107D+01 Coeff: -0.745D-01 0.107D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=3.49D-03 DE=-4.71D-04 OVMax= 2.05D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 1.00D+00 1.03D+00 E= -4819.80070764988 Delta-E= 0.000260249213 Rises=F Damp=F DIIS: error= 6.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80096789910 IErMin= 2 ErrMin= 6.79D-05 ErrMax= 6.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-04 BMatP= 3.71D-06 IDIUse=3 WtCom= 2.76D-01 WtEn= 7.24D-01 Coeff-Com: -0.737D-01 0.102D+01 0.571D-01 Coeff-En: 0.000D+00 0.965D+00 0.347D-01 Coeff: -0.204D-01 0.979D+00 0.409D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=3.39D-03 DE= 2.60D-04 OVMax= 1.71D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.58D-06 CP: 1.00D+00 1.07D+00 2.01D-01 E= -4819.80096349917 Delta-E= -0.000255849282 Rises=F Damp=F DIIS: error= 8.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80096789910 IErMin= 2 ErrMin= 6.79D-05 ErrMax= 8.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 3.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-01 0.782D+00 0.425D-01 0.237D+00 Coeff: -0.610D-01 0.782D+00 0.425D-01 0.237D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.49D-06 MaxDP=1.50D-03 DE=-2.56D-04 OVMax= 8.24D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.33D-06 CP: 1.00D+00 1.11D+00 -1.95D-01 -3.93D-01 E= -4819.80094607906 Delta-E= 0.000017420109 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80096789910 IErMin= 2 ErrMin= 6.79D-05 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 3.71D-06 IDIUse=3 WtCom= 4.36D-01 WtEn= 5.64D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.445D-01 0.535D+00 0.480D-01 0.289D+00 0.172D+00 Coeff-En: 0.000D+00 0.184D-01 0.214D-01 0.599D+00 0.362D+00 Coeff: -0.194D-01 0.244D+00 0.330D-01 0.464D+00 0.279D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.78D-06 MaxDP=1.87D-03 DE= 1.74D-05 OVMax= 1.02D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 1.00D+00 1.09D+00 3.00D-01 -2.04D-01 8.62D-02 E= -4819.80093855528 Delta-E= 0.000007523777 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80096789910 IErMin= 2 ErrMin= 6.79D-05 ErrMax= 2.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 3.71D-06 IDIUse=3 WtCom= 4.36D-01 WtEn= 5.64D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.224D-01 0.243D+00-0.403D-01 0.427D+00 0.184D+00 0.208D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.514D+00 0.321D+00 0.165D+00 Coeff: -0.976D-02 0.106D+00-0.176D-01 0.476D+00 0.261D+00 0.184D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=2.11D-03 DE= 7.52D-06 OVMax= 6.80D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.50D-07 CP: 1.00D+00 1.11D+00 -1.86D-02 4.58D-01 1.13D-01 CP: 5.65D-01 E= -4819.80096877491 Delta-E= -0.000030219631 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80096877491 IErMin= 2 ErrMin= 6.79D-05 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-06 BMatP= 3.71D-06 IDIUse=3 WtCom= 4.94D-01 WtEn= 5.06D-01 EnCoef did 10 forward-backward iterations Coeff-Com: -0.987D-02 0.961D-01 0.339D-01 0.260D+00 0.212D+00 0.115D+00 Coeff-Com: 0.293D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.248D+00 0.164D+00 0.189D+00 Coeff-En: 0.399D+00 Coeff: -0.488D-02 0.475D-01 0.168D-01 0.254D+00 0.188D+00 0.153D+00 Coeff: 0.347D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=1.25D-03 DE=-3.02D-05 OVMax= 3.73D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.77D-07 CP: 1.00D+00 1.10D+00 1.53D-01 -4.62D-02 4.82D-01 CP: 2.57D-01 6.00D-01 E= -4819.80096937436 Delta-E= -0.000000599444 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80096937436 IErMin= 2 ErrMin= 6.79D-05 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-06 BMatP= 3.71D-06 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 EnCoef did 1 forward-backward iterations Coeff-Com: -0.277D-02 0.118D-01-0.584D-01 0.271D+00 0.651D-01 0.141D+00 Coeff-Com: 0.215D+00 0.357D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.119D-01 0.000D+00 0.000D+00 Coeff-En: 0.479D+00 0.509D+00 Coeff: -0.138D-02 0.589D-02-0.291D-01 0.141D+00 0.325D-01 0.701D-01 Coeff: 0.347D+00 0.434D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=7.78D-04 DE=-5.99D-07 OVMax= 3.25D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 1.10D+00 7.92D-02 6.08D-01 1.43D-01 CP: 5.79D-01 1.27D-01 9.94D-01 E= -4819.80097356844 Delta-E= -0.000004194080 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80097356844 IErMin= 9 ErrMin= 3.91D-05 ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 3.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-03-0.198D-02 0.530D-01-0.108D-01 0.982D-01-0.318D-01 Coeff-Com: 0.354D+00 0.223D+00 0.318D+00 Coeff: -0.219D-03-0.198D-02 0.530D-01-0.108D-01 0.982D-01-0.318D-01 Coeff: 0.354D+00 0.223D+00 0.318D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=2.20D-04 DE=-4.19D-06 OVMax= 1.62D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.10D+00 8.03D-02 2.96D-01 2.98D-01 CP: 5.01D-01 6.55D-01 8.46D-01 7.18D-01 E= -4819.80097492810 Delta-E= -0.000001359665 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80097492810 IErMin=10 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-03-0.834D-02 0.271D-01-0.344D-01 0.362D-01-0.400D-01 Coeff-Com: 0.168D+00 0.124D+00 0.178D+00 0.549D+00 Coeff: 0.662D-03-0.834D-02 0.271D-01-0.344D-01 0.362D-01-0.400D-01 Coeff: 0.168D+00 0.124D+00 0.178D+00 0.549D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=3.65D-05 DE=-1.36D-06 OVMax= 1.73D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.28D-08 CP: 1.00D+00 1.10D+00 8.02D-02 3.00D-01 3.03D-01 CP: 5.32D-01 7.24D-01 9.86D-01 9.47D-01 1.16D+00 E= -4819.80097493631 Delta-E= -0.000000008204 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80097493631 IErMin=11 ErrMin= 3.12D-06 ErrMax= 3.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-03-0.682D-02-0.816D-02 0.336D-02-0.600D-02-0.111D-01 Coeff-Com: 0.170D-01 0.663D-01 0.205D-01 0.419D+00 0.506D+00 Coeff: 0.522D-03-0.682D-02-0.816D-02 0.336D-02-0.600D-02-0.111D-01 Coeff: 0.170D-01 0.663D-01 0.205D-01 0.419D+00 0.506D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=3.04D-05 DE=-8.20D-09 OVMax= 1.42D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.19D-08 CP: 1.00D+00 1.10D+00 7.68D-02 3.05D-01 3.08D-01 CP: 5.59D-01 7.63D-01 1.13D+00 1.06D+00 1.52D+00 CP: 7.81D-01 E= -4819.80097494880 Delta-E= -0.000000012493 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80097494880 IErMin=12 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 7.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-04 0.125D-02-0.921D-02 0.225D-02-0.157D-01-0.420D-02 Coeff-Com: -0.657D-01-0.321D-01-0.755D-01-0.114D+00 0.364D+00 0.949D+00 Coeff: -0.179D-04 0.125D-02-0.921D-02 0.225D-02-0.157D-01-0.420D-02 Coeff: -0.657D-01-0.321D-01-0.755D-01-0.114D+00 0.364D+00 0.949D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=4.91D-05 DE=-1.25D-08 OVMax= 2.33D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.10D+00 7.44D-02 3.03D-01 3.19D-01 CP: 5.98D-01 8.45D-01 1.33D+00 1.33D+00 2.00D+00 CP: 1.33D+00 1.35D+00 E= -4819.80097495310 Delta-E= -0.000000004304 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80097495310 IErMin=13 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03 0.465D-02 0.272D-04-0.779D-02-0.984D-02-0.570D-02 Coeff-Com: -0.652D-01-0.653D-01-0.779D-01-0.314D+00 0.141D+00 0.894D+00 Coeff-Com: 0.506D+00 Coeff: -0.241D-03 0.465D-02 0.272D-04-0.779D-02-0.984D-02-0.570D-02 Coeff: -0.652D-01-0.653D-01-0.779D-01-0.314D+00 0.141D+00 0.894D+00 Coeff: 0.506D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=3.04D-05 DE=-4.30D-09 OVMax= 1.44D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.10D+00 7.45D-02 3.00D-01 3.26D-01 CP: 6.24D-01 8.97D-01 1.44D+00 1.50D+00 2.30D+00 CP: 1.58D+00 1.84D+00 7.33D-01 E= -4819.80097495449 Delta-E= -0.000000001386 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80097495449 IErMin=14 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.315D-02 0.281D-02-0.697D-02-0.386D-02-0.436D-02 Coeff-Com: -0.328D-01-0.397D-01-0.421D-01-0.203D+00 0.455D-01 0.456D+00 Coeff-Com: 0.349D+00 0.476D+00 Coeff: -0.170D-03 0.315D-02 0.281D-02-0.697D-02-0.386D-02-0.436D-02 Coeff: -0.328D-01-0.397D-01-0.421D-01-0.203D+00 0.455D-01 0.456D+00 Coeff: 0.349D+00 0.476D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.35D-08 MaxDP=7.82D-06 DE=-1.39D-09 OVMax= 3.83D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 8.75D-09 CP: 1.00D+00 1.10D+00 7.60D-02 2.98D-01 3.27D-01 CP: 6.29D-01 9.12D-01 1.47D+00 1.54D+00 2.39D+00 CP: 1.71D+00 1.97D+00 1.03D+00 9.45D-01 E= -4819.80097495574 Delta-E= -0.000000001255 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80097495574 IErMin=15 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 4.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-04 0.882D-03 0.140D-02-0.992D-03-0.210D-03-0.540D-03 Coeff-Com: -0.441D-02-0.770D-02-0.882D-02-0.558D-01-0.126D-01 0.404D-01 Coeff-Com: 0.619D-01 0.437D+00 0.549D+00 Coeff: -0.597D-04 0.882D-03 0.140D-02-0.992D-03-0.210D-03-0.540D-03 Coeff: -0.441D-02-0.770D-02-0.882D-02-0.558D-01-0.126D-01 0.404D-01 Coeff: 0.619D-01 0.437D+00 0.549D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=5.54D-06 DE=-1.26D-09 OVMax= 2.60D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 5.60D-09 CP: 1.00D+00 1.10D+00 7.62D-02 2.97D-01 3.28D-01 CP: 6.34D-01 9.21D-01 1.50D+00 1.57D+00 2.45D+00 CP: 1.78D+00 2.08D+00 1.16D+00 1.34D+00 9.82D-01 E= -4819.80097495546 Delta-E= 0.000000000287 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4819.80097495574 IErMin=15 ErrMin= 2.48D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-11 BMatP= 3.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-04-0.438D-03-0.341D-03 0.252D-02 0.102D-02 0.146D-02 Coeff-Com: 0.777D-02 0.848D-02 0.698D-02 0.285D-01-0.276D-01-0.131D+00 Coeff-Com: -0.937D-01 0.235D+00 0.460D+00 0.502D+00 Coeff: 0.101D-04-0.438D-03-0.341D-03 0.252D-02 0.102D-02 0.146D-02 Coeff: 0.777D-02 0.848D-02 0.698D-02 0.285D-01-0.276D-01-0.131D+00 Coeff: -0.937D-01 0.235D+00 0.460D+00 0.502D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.47D-06 DE= 2.87D-10 OVMax= 1.14D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 3.29D-09 CP: 1.00D+00 1.10D+00 7.62D-02 2.97D-01 3.29D-01 CP: 6.36D-01 9.24D-01 1.51D+00 1.59D+00 2.47D+00 CP: 1.83D+00 2.17D+00 1.25D+00 1.69D+00 1.37D+00 CP: 9.62D-01 E= -4819.80097495457 Delta-E= 0.000000000888 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -4819.80097495574 IErMin=17 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 3.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-04-0.760D-03-0.581D-03 0.188D-02 0.138D-02 0.811D-03 Coeff-Com: 0.978D-02 0.103D-01 0.114D-01 0.520D-01-0.191D-01-0.119D+00 Coeff-Com: -0.116D+00 0.554D-02 0.110D+00 0.421D+00 0.630D+00 Coeff: 0.372D-04-0.760D-03-0.581D-03 0.188D-02 0.138D-02 0.811D-03 Coeff: 0.978D-02 0.103D-01 0.114D-01 0.520D-01-0.191D-01-0.119D+00 Coeff: -0.116D+00 0.554D-02 0.110D+00 0.421D+00 0.630D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.84D-09 MaxDP=2.31D-06 DE= 8.88D-10 OVMax= 6.00D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.26D-09 CP: 1.00D+00 1.11D+00 7.59D-02 2.97D-01 3.29D-01 CP: 6.36D-01 9.24D-01 1.51D+00 1.59D+00 2.48D+00 CP: 1.84D+00 2.21D+00 1.35D+00 1.97D+00 1.62D+00 CP: 1.62D+00 1.10D+00 E= -4819.80097495538 Delta-E= -0.000000000815 Rises=F Damp=F DIIS: error= 6.33D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -4819.80097495574 IErMin=18 ErrMin= 6.33D-08 ErrMax= 6.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 2.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-04-0.403D-03-0.153D-03-0.201D-03 0.593D-03-0.327D-03 Coeff-Com: 0.416D-02 0.318D-02 0.652D-02 0.289D-01-0.587D-02-0.203D-01 Coeff-Com: -0.490D-01-0.156D+00-0.194D+00 0.424D-01 0.619D+00 0.722D+00 Coeff: 0.283D-04-0.403D-03-0.153D-03-0.201D-03 0.593D-03-0.327D-03 Coeff: 0.416D-02 0.318D-02 0.652D-02 0.289D-01-0.587D-02-0.203D-01 Coeff: -0.490D-01-0.156D+00-0.194D+00 0.424D-01 0.619D+00 0.722D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.59D-09 MaxDP=2.25D-06 DE=-8.15D-10 OVMax= 6.75D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.71D-09 CP: 1.00D+00 1.11D+00 7.58D-02 2.97D-01 3.29D-01 CP: 6.37D-01 9.25D-01 1.51D+00 1.59D+00 2.49D+00 CP: 1.87D+00 2.26D+00 1.46D+00 2.32D+00 1.93D+00 CP: 2.22D+00 1.81D+00 1.22D+00 E= -4819.80097495595 Delta-E= -0.000000000564 Rises=F Damp=F DIIS: error= 7.82D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80097495595 IErMin=18 ErrMin= 6.33D-08 ErrMax= 7.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-12 BMatP= 5.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-05 0.300D-05 0.732D-04-0.863D-03-0.271D-03-0.555D-03 Coeff-Com: -0.102D-02-0.198D-02 0.256D-03 0.981D-03 0.337D-02 0.440D-01 Coeff-Com: 0.158D-01-0.152D+00-0.204D+00-0.202D+00 0.270D+00 0.617D+00 Coeff-Com: 0.611D+00 Coeff: 0.683D-05 0.300D-05 0.732D-04-0.863D-03-0.271D-03-0.555D-03 Coeff: -0.102D-02-0.198D-02 0.256D-03 0.981D-03 0.337D-02 0.440D-01 Coeff: 0.158D-01-0.152D+00-0.204D+00-0.202D+00 0.270D+00 0.617D+00 Coeff: 0.611D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.52D-09 MaxDP=1.42D-06 DE=-5.64D-10 OVMax= 4.48D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.13D-09 CP: 1.00D+00 1.11D+00 7.59D-02 2.97D-01 3.29D-01 CP: 6.36D-01 9.24D-01 1.51D+00 1.59D+00 2.48D+00 CP: 1.88D+00 2.29D+00 1.51D+00 2.54D+00 2.15D+00 CP: 2.67D+00 2.27D+00 1.91D+00 9.18D-01 E= -4819.80097495496 Delta-E= 0.000000000982 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80097495595 IErMin=20 ErrMin= 4.37D-08 ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 2.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-05 0.194D-03 0.805D-04-0.554D-03-0.647D-03-0.245D-03 Coeff-Com: -0.304D-02-0.343D-02-0.297D-02-0.134D-01 0.363D-02 0.516D-01 Coeff-Com: 0.401D-01-0.777D-01-0.767D-01-0.233D+00-0.376D-02 0.209D+00 Coeff-Com: 0.545D+00 0.566D+00 Coeff: -0.754D-05 0.194D-03 0.805D-04-0.554D-03-0.647D-03-0.245D-03 Coeff: -0.304D-02-0.343D-02-0.297D-02-0.134D-01 0.363D-02 0.516D-01 Coeff: 0.401D-01-0.777D-01-0.767D-01-0.233D+00-0.376D-02 0.209D+00 Coeff: 0.545D+00 0.566D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=9.06D-07 DE= 9.82D-10 OVMax= 2.81D-06 SCF Done: E(RB3LYP) = -4819.80097495 A.U. after 20 cycles NFock= 20 Conv=0.35D-08 -V/T= 2.0168 KE= 4.740363604891D+03 PE=-4.867418032846D+04 EE= 2.046098598092D+04 Leave Link 502 at Tue Apr 1 05:11:28 2025, MaxMem= 4026531840 cpu: 8126.3 elap: 452.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 05:11:28 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74606 LenP2D= 215231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 05:11:29 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 05:11:29 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 05:12:47 2025, MaxMem= 4026531840 cpu: 1411.3 elap: 78.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61323757D+01 1.65293692D+00-7.28086857D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000089041 -0.000126333 -0.000028476 2 1 -0.000078174 0.000093210 0.000029087 3 6 0.000086304 -0.000019005 0.000183991 4 1 -0.000000980 -0.000014192 -0.000031658 5 6 -0.000135740 0.000057503 -0.000058344 6 1 0.000020029 -0.000023930 -0.000010306 7 1 0.000017857 0.000042314 0.000004731 8 6 0.000074251 0.000024738 -0.000058836 9 7 -0.000008601 0.000073684 -0.000088842 10 6 0.000056970 -0.000016442 0.000004091 11 1 0.000000200 0.000003781 -0.000009080 12 7 0.000039148 -0.000020849 0.000161891 13 6 -0.000111868 0.000058664 -0.000091915 14 1 0.000026386 -0.000021290 0.000040858 15 6 0.000029975 -0.000045194 -0.000036668 16 8 -0.000045622 -0.000013937 0.000039091 17 7 -0.000035190 0.000058423 -0.000044091 18 1 0.000030405 -0.000014188 0.000013141 19 6 0.000050113 0.000006770 0.000082124 20 1 -0.000011479 0.000006010 0.000002262 21 6 -0.000071773 0.000003477 -0.000033967 22 1 0.000011121 0.000007988 0.000019914 23 1 -0.000014799 0.000003436 -0.000006806 24 16 0.000022304 -0.000027373 0.000008394 25 6 -0.000107648 0.000015742 0.000015088 26 8 0.000016531 -0.000004646 -0.000009045 27 7 0.000021283 -0.000118368 0.000160627 28 1 -0.000013875 0.000080731 -0.000059565 29 6 0.000084179 0.000034471 -0.000166214 30 1 -0.000000434 -0.000005066 -0.000015385 31 6 -0.000004253 0.000011066 0.000038865 32 1 0.000001861 -0.000024535 0.000013021 33 1 0.000006723 0.000001681 -0.000006896 34 16 0.000007026 0.000025993 0.000000951 35 6 -0.000206922 -0.000052770 -0.000079430 36 8 0.000099713 0.000048585 0.000035469 37 7 0.000058534 -0.000113221 0.000020952 38 1 -0.000020787 -0.000011027 0.000057817 39 6 0.000048289 0.000010968 -0.000062919 40 1 -0.000013363 0.000006754 0.000008962 41 6 0.000013733 -0.000033565 0.000019709 42 1 -0.000017085 0.000017286 0.000014468 43 1 0.000020392 0.000000262 -0.000017426 44 6 -0.000051850 -0.000000236 -0.000053488 45 7 0.000013755 -0.000057677 0.000047045 46 6 0.000031303 -0.000052775 0.000009147 47 1 -0.000005516 0.000010774 -0.000006935 48 7 -0.000157137 0.000089362 0.000023908 49 6 0.000144804 0.000038828 -0.000016322 50 1 0.000002109 -0.000023886 -0.000001958 51 6 -0.000125429 0.000327205 -0.000137913 52 8 -0.000023520 -0.000200769 0.000020728 53 26 -0.000104864 0.000143553 -0.000109179 54 6 -0.000016663 0.000011827 -0.000022163 55 6 0.000015702 -0.000024303 0.000006153 56 6 0.000050803 -0.000000742 0.000020243 57 6 0.000004150 -0.000005047 -0.000026289 58 7 0.000013470 -0.000118122 -0.000047416 59 6 -0.000058787 0.000010902 0.000013127 60 6 0.000051975 -0.000077140 0.000075816 61 6 -0.000026615 0.000046829 -0.000016409 62 6 0.000138108 0.000045484 0.000001227 63 6 0.000048984 0.000066661 -0.000000750 64 6 0.000011157 0.000121239 -0.000031181 65 6 0.000000806 -0.000016405 -0.000049699 66 6 -0.000078268 -0.000111094 0.000094542 67 8 0.000023392 0.000004469 0.000001306 68 8 0.000045098 0.000080411 -0.000073187 69 7 0.000001765 -0.000139242 0.000036427 70 6 -0.000024728 0.000058054 -0.000020728 71 6 0.000022901 -0.000002423 -0.000005311 72 6 -0.000012635 0.000025182 -0.000018446 73 6 -0.000054797 0.000034877 -0.000000436 74 6 0.000001632 0.000004050 -0.000000017 75 6 0.000032939 0.000011329 0.000011740 76 6 0.000007276 -0.000035145 0.000011242 77 7 0.000150872 -0.000071570 -0.000025860 78 6 0.000034593 0.000000852 -0.000032267 79 6 -0.000033153 -0.000009080 0.000023579 80 6 -0.000002103 -0.000012068 0.000026209 81 6 -0.000095421 -0.000015646 0.000012294 82 6 -0.000015441 0.000030759 -0.000036856 83 6 0.000029185 -0.000007062 -0.000026979 84 6 -0.000010641 0.000024506 -0.000012431 85 7 -0.000070656 0.000095777 0.000011534 86 6 0.000085123 0.000008548 -0.000014088 87 6 -0.000073072 -0.000027894 0.000051988 88 6 -0.000012842 0.000082548 -0.000133925 89 6 0.000056447 -0.000108503 0.000035875 90 6 0.000009160 -0.000010390 -0.000005508 91 6 0.000017694 -0.000013540 0.000064489 92 6 0.000292795 -0.000277525 -0.000043990 93 6 -0.000067369 0.000661639 0.000340496 94 8 -0.000050326 0.000085947 -0.000024703 95 8 -0.000123360 -0.000356675 -0.000273823 96 1 -0.000002577 0.000006991 -0.000012428 97 1 0.000000694 -0.000001017 0.000007663 98 1 -0.000000637 -0.000009547 0.000006636 99 1 -0.000027924 -0.000017345 0.000001304 100 1 -0.000000474 -0.000035404 0.000030836 101 1 0.000022703 0.000008089 0.000011090 102 1 -0.000000026 0.000007402 -0.000003090 103 1 -0.000005019 0.000004900 0.000010610 104 1 -0.000009705 -0.000005360 0.000004392 105 1 -0.000022836 -0.000024295 -0.000024796 106 1 -0.000019961 -0.000044161 0.000010403 107 1 -0.000008416 0.000004828 -0.000005504 108 1 -0.000038056 0.000005058 0.000020035 109 1 -0.000027893 0.000015781 0.000017019 110 1 0.000012489 0.000008970 -0.000001033 111 1 0.000005984 -0.000018242 0.000025901 112 1 -0.000012082 0.000009031 -0.000004204 113 1 -0.000001636 0.000013171 0.000005872 114 1 -0.000011145 -0.000004492 -0.000009730 115 1 -0.000003343 -0.000003756 -0.000001728 116 1 0.000015879 -0.000023487 -0.000013371 117 1 -0.000050703 0.000014192 0.000034001 118 1 0.000005115 -0.000014518 -0.000008717 119 1 -0.000003872 -0.000038500 -0.000003385 120 1 -0.000026035 -0.000013227 0.000015294 121 1 0.000031421 -0.000037983 -0.000006630 122 1 0.000024401 0.000001990 0.000001700 123 1 -0.000009606 0.000011764 0.000002107 124 1 -0.000007099 0.000004092 0.000001273 125 1 -0.000026769 -0.000038124 0.000014589 126 1 -0.000020365 -0.000004350 0.000005936 127 1 -0.000008796 0.000000889 -0.000026382 128 6 0.000084197 -0.000270856 0.000169769 129 8 -0.000016765 0.000119896 -0.000041477 130 6 -0.000013511 0.000003592 -0.000053861 131 1 0.000011521 0.000007084 -0.000005398 132 1 -0.000001005 0.000021543 0.000024303 133 1 0.000007653 0.000005400 -0.000020461 134 7 0.000045993 -0.000001022 0.000024267 135 1 0.000009038 0.000010378 -0.000032323 136 1 -0.000009345 0.000022121 -0.000022474 137 6 0.000076447 0.000024997 0.000013153 138 8 -0.000049928 -0.000050459 -0.000017303 139 6 -0.000025395 -0.000051655 -0.000000193 140 1 -0.000001518 0.000041454 -0.000021556 141 1 -0.000006975 -0.000013689 -0.000009267 142 1 0.000031693 0.000010810 0.000025938 143 7 0.000117396 0.000027425 0.000119380 144 1 0.000003113 -0.000004484 -0.000101499 145 1 0.000000456 0.000043650 0.000013142 146 6 -0.000053158 -0.000054132 0.000067724 147 8 0.000026684 0.000071353 -0.000033678 148 6 -0.000041529 0.000030257 -0.000079377 149 1 0.000053760 -0.000032440 0.000035094 150 1 0.000000037 0.000005676 0.000017315 151 1 0.000002184 -0.000010143 -0.000000978 152 7 0.000080358 -0.000066513 0.000067277 153 1 -0.000016267 0.000004052 0.000039627 154 1 0.000012657 -0.000011893 -0.000013300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661639 RMS 0.000069635 Leave Link 716 at Tue Apr 1 05:12:47 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456568 RMS 0.000063646 Search for a local minimum. Step number 34 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63646D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 DE= -1.21D-05 DEPred=-1.60D-05 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.1382D+00 3.0907D-01 Trust test= 7.59D-01 RLast= 1.03D-01 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 ITU= 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00045 0.00069 0.00206 0.00251 0.00265 Eigenvalues --- 0.00276 0.00308 0.00316 0.00341 0.00380 Eigenvalues --- 0.00432 0.00468 0.00481 0.00501 0.00524 Eigenvalues --- 0.00552 0.00640 0.00666 0.00703 0.00711 Eigenvalues --- 0.00751 0.00782 0.00787 0.00814 0.00825 Eigenvalues --- 0.00926 0.00954 0.00979 0.01066 0.01070 Eigenvalues --- 0.01098 0.01205 0.01229 0.01287 0.01297 Eigenvalues --- 0.01320 0.01342 0.01364 0.01381 0.01406 Eigenvalues --- 0.01421 0.01422 0.01436 0.01477 0.01490 Eigenvalues --- 0.01508 0.01535 0.01578 0.01597 0.01606 Eigenvalues --- 0.01642 0.01685 0.01700 0.01747 0.01788 Eigenvalues --- 0.01827 0.01864 0.01893 0.01903 0.01910 Eigenvalues --- 0.01938 0.01951 0.01955 0.01988 0.02001 Eigenvalues --- 0.02007 0.02021 0.02044 0.02054 0.02067 Eigenvalues --- 0.02079 0.02082 0.02117 0.02143 0.02166 Eigenvalues --- 0.02170 0.02191 0.02197 0.02208 0.02219 Eigenvalues --- 0.02229 0.02278 0.02342 0.02385 0.02421 Eigenvalues --- 0.02544 0.02571 0.02665 0.02700 0.02758 Eigenvalues --- 0.02923 0.03008 0.03148 0.03214 0.03342 Eigenvalues --- 0.03658 0.03836 0.03855 0.03931 0.04120 Eigenvalues --- 0.04204 0.04427 0.04429 0.04588 0.04605 Eigenvalues --- 0.04747 0.04773 0.04849 0.04920 0.04991 Eigenvalues --- 0.05040 0.05124 0.05171 0.05315 0.05365 Eigenvalues --- 0.05409 0.05415 0.05420 0.05448 0.05509 Eigenvalues --- 0.05586 0.05646 0.05653 0.05701 0.05729 Eigenvalues --- 0.05797 0.05887 0.05961 0.06032 0.06166 Eigenvalues --- 0.06257 0.06410 0.06560 0.06664 0.06845 Eigenvalues --- 0.06851 0.06930 0.06972 0.07085 0.07101 Eigenvalues --- 0.07109 0.07158 0.07194 0.07200 0.07204 Eigenvalues --- 0.07223 0.07295 0.07346 0.07380 0.07428 Eigenvalues --- 0.07541 0.07599 0.07980 0.08582 0.09226 Eigenvalues --- 0.09425 0.09461 0.09524 0.09544 0.09622 Eigenvalues --- 0.09759 0.09833 0.10135 0.11064 0.11250 Eigenvalues --- 0.11474 0.11709 0.12095 0.12468 0.12973 Eigenvalues --- 0.12992 0.13023 0.13272 0.13296 0.13468 Eigenvalues --- 0.13983 0.14024 0.14290 0.14552 0.15257 Eigenvalues --- 0.15687 0.15720 0.15767 0.15831 0.15898 Eigenvalues --- 0.15949 0.15966 0.15977 0.15981 0.15985 Eigenvalues --- 0.15994 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16005 Eigenvalues --- 0.16005 0.16008 0.16014 0.16019 0.16021 Eigenvalues --- 0.16027 0.16038 0.16049 0.16064 0.16099 Eigenvalues --- 0.16135 0.16166 0.16304 0.16447 0.16697 Eigenvalues --- 0.17054 0.17221 0.17547 0.17731 0.18010 Eigenvalues --- 0.18169 0.18994 0.19169 0.19274 0.19392 Eigenvalues --- 0.19535 0.19872 0.19989 0.20220 0.20722 Eigenvalues --- 0.20995 0.21188 0.21494 0.21834 0.21969 Eigenvalues --- 0.22005 0.22287 0.22656 0.22775 0.22867 Eigenvalues --- 0.23009 0.23197 0.23235 0.23400 0.23453 Eigenvalues --- 0.23702 0.23728 0.23764 0.23812 0.23829 Eigenvalues --- 0.23873 0.23907 0.24158 0.24217 0.24397 Eigenvalues --- 0.24466 0.24582 0.24614 0.24743 0.24820 Eigenvalues --- 0.24889 0.24927 0.24934 0.24959 0.24965 Eigenvalues --- 0.24977 0.24985 0.24990 0.24994 0.24997 Eigenvalues --- 0.24999 0.25007 0.25008 0.25019 0.25048 Eigenvalues --- 0.25098 0.25132 0.25209 0.25371 0.25473 Eigenvalues --- 0.25804 0.26025 0.26250 0.26508 0.26591 Eigenvalues --- 0.26849 0.27537 0.27764 0.27905 0.28340 Eigenvalues --- 0.28431 0.28612 0.28706 0.28832 0.28999 Eigenvalues --- 0.29312 0.29576 0.29881 0.30318 0.30523 Eigenvalues --- 0.30585 0.30883 0.31415 0.31611 0.31914 Eigenvalues --- 0.32306 0.32431 0.32480 0.32545 0.32645 Eigenvalues --- 0.32857 0.33021 0.33124 0.33363 0.33869 Eigenvalues --- 0.33884 0.33901 0.33912 0.33932 0.33938 Eigenvalues --- 0.33949 0.33977 0.33983 0.33994 0.34001 Eigenvalues --- 0.34052 0.34075 0.34116 0.34133 0.34143 Eigenvalues --- 0.34177 0.34185 0.34194 0.34197 0.34211 Eigenvalues --- 0.34216 0.34231 0.34266 0.34277 0.34288 Eigenvalues --- 0.34301 0.34319 0.34323 0.34331 0.34375 Eigenvalues --- 0.34386 0.34410 0.34419 0.34431 0.34440 Eigenvalues --- 0.34461 0.34475 0.34484 0.34487 0.34501 Eigenvalues --- 0.34511 0.34515 0.34527 0.34535 0.34582 Eigenvalues --- 0.34596 0.34627 0.34629 0.34758 0.34859 Eigenvalues --- 0.34947 0.35517 0.35565 0.35646 0.35726 Eigenvalues --- 0.35759 0.36065 0.36122 0.36131 0.36264 Eigenvalues --- 0.36360 0.36507 0.36549 0.37165 0.37504 Eigenvalues --- 0.37769 0.38680 0.38800 0.39082 0.39563 Eigenvalues --- 0.39772 0.40459 0.41267 0.41969 0.42406 Eigenvalues --- 0.42844 0.43046 0.43217 0.44631 0.44702 Eigenvalues --- 0.44956 0.45132 0.45213 0.45312 0.45456 Eigenvalues --- 0.45570 0.45643 0.45935 0.45978 0.46051 Eigenvalues --- 0.46171 0.46532 0.46658 0.47332 0.47590 Eigenvalues --- 0.48045 0.48452 0.48669 0.48828 0.49001 Eigenvalues --- 0.49038 0.49568 0.50299 0.50605 0.50988 Eigenvalues --- 0.51318 0.51674 0.51893 0.52283 0.53079 Eigenvalues --- 0.53238 0.54202 0.56153 0.57703 0.60631 Eigenvalues --- 0.61192 0.62090 0.76676 0.79310 0.81040 Eigenvalues --- 0.83399 0.90386 0.90941 0.91597 0.92156 Eigenvalues --- 0.93006 0.93541 0.93726 1.00439 1.43666 Eigenvalues --- 4.15433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.63660866D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.21D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3171860659D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.45D-05 Info= 0 Equed=N FErr= 1.45D-12 BErr= 9.80D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.08921 0.09257 -0.08096 0.15408 -0.13628 RFO-DIIS coefs: -0.22470 -0.05311 0.11809 0.04049 0.00061 Iteration 1 RMS(Cart)= 0.00366259 RMS(Int)= 0.00001325 Iteration 2 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 ITry= 1 IFail=0 DXMaxC= 4.25D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94353 -0.00012 0.00010 -0.00013 -0.00002 1.94351 R2 2.76996 -0.00002 0.00001 0.00002 0.00003 2.77000 R3 2.59449 -0.00012 -0.00029 -0.00015 -0.00044 2.59404 R4 2.06883 -0.00001 0.00005 -0.00003 0.00002 2.06884 R5 2.94790 -0.00027 0.00028 -0.00057 -0.00030 2.94761 R6 2.90000 -0.00002 0.00013 -0.00019 -0.00006 2.89994 R7 2.07569 0.00002 -0.00008 0.00005 -0.00003 2.07566 R8 2.06702 0.00001 -0.00001 0.00004 0.00003 2.06705 R9 2.82902 -0.00013 0.00019 -0.00025 -0.00007 2.82896 R10 2.62191 0.00001 0.00008 0.00001 0.00010 2.62201 R11 2.60772 -0.00001 0.00001 0.00002 0.00003 2.60775 R12 2.50805 -0.00002 0.00000 -0.00002 -0.00002 2.50803 R13 2.03929 0.00000 0.00002 -0.00001 0.00002 2.03931 R14 2.58771 0.00004 -0.00010 0.00009 -0.00001 2.58770 R15 2.59452 -0.00002 -0.00001 -0.00001 -0.00002 2.59450 R16 3.74468 -0.00003 -0.00015 0.00000 -0.00015 3.74453 R17 2.03777 0.00001 0.00001 0.00002 0.00003 2.03780 R18 2.31571 0.00003 0.00005 0.00003 0.00008 2.31579 R19 2.58218 0.00006 -0.00043 0.00019 -0.00024 2.58194 R20 1.91555 0.00003 -0.00001 0.00006 0.00005 1.91560 R21 2.76262 -0.00004 0.00015 -0.00016 -0.00000 2.76262 R22 2.59861 -0.00004 0.00009 -0.00009 -0.00000 2.59860 R23 2.06854 0.00000 0.00003 -0.00001 0.00001 2.06856 R24 2.91252 -0.00004 0.00011 -0.00023 -0.00012 2.91240 R25 2.91289 -0.00008 -0.00016 0.00011 -0.00005 2.91284 R26 2.06966 -0.00000 -0.00004 0.00001 -0.00003 2.06963 R27 2.06591 -0.00000 0.00003 -0.00002 0.00002 2.06593 R28 3.46657 -0.00010 0.00005 -0.00003 0.00002 3.46658 R29 3.56921 -0.00002 -0.00035 0.00016 -0.00019 3.56903 R30 2.33150 0.00001 -0.00000 -0.00004 -0.00004 2.33146 R31 2.54424 -0.00012 0.00007 -0.00004 0.00003 2.54427 R32 1.90991 0.00003 0.00000 0.00002 0.00002 1.90993 R33 2.74173 0.00007 0.00001 0.00017 0.00018 2.74191 R34 2.58541 0.00001 0.00001 0.00004 0.00005 2.58546 R35 2.06871 0.00001 -0.00003 0.00003 0.00000 2.06872 R36 2.90998 -0.00001 -0.00016 0.00006 -0.00010 2.90988 R37 2.91552 0.00007 0.00004 -0.00002 0.00002 2.91554 R38 2.06780 0.00002 -0.00000 -0.00001 -0.00002 2.06779 R39 2.06537 0.00000 0.00002 0.00002 0.00004 2.06540 R40 3.48234 0.00006 -0.00018 0.00014 -0.00004 3.48230 R41 3.56297 -0.00001 -0.00029 0.00015 -0.00013 3.56283 R42 2.33803 -0.00009 -0.00000 -0.00014 -0.00014 2.33789 R43 2.55488 0.00010 0.00011 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-0.02037 -0.00006 -0.00010 -0.00047 -0.00057 -0.02094 D355 -0.00781 -0.00007 -0.00052 -0.00000 -0.00052 -0.00833 D356 3.11416 -0.00003 -0.00032 -0.00054 -0.00086 3.11330 D357 0.01336 0.00005 0.00044 -0.00005 0.00039 0.01374 D358 -3.13879 0.00006 0.00042 -0.00074 -0.00031 -3.13910 D359 -3.10721 0.00001 0.00024 0.00052 0.00076 -3.10645 D360 0.02382 0.00003 0.00022 -0.00016 0.00006 0.02388 D361 -0.79865 -0.00005 -0.00311 -0.00112 -0.00423 -0.80289 D362 1.28908 -0.00006 -0.00334 -0.00112 -0.00446 1.28462 D363 -2.89155 -0.00004 -0.00306 -0.00108 -0.00414 -2.89569 D364 2.31850 -0.00000 -0.00287 -0.00179 -0.00466 2.31384 D365 -1.87695 -0.00001 -0.00310 -0.00179 -0.00489 -1.88184 D366 0.22561 0.00000 -0.00282 -0.00174 -0.00457 0.22104 D367 3.11225 -0.00003 -0.00027 0.00002 -0.00025 3.11201 D368 -0.01540 -0.00002 -0.00024 0.00009 -0.00015 -0.01555 D369 -0.01946 -0.00004 -0.00026 0.00067 0.00041 -0.01905 D370 3.13607 -0.00003 -0.00023 0.00073 0.00051 3.13658 D371 -1.12313 -0.00014 -0.00051 0.00123 0.00072 -1.12241 D372 1.02159 -0.00007 -0.00009 0.00077 0.00068 1.02227 D373 3.12132 -0.00009 -0.00010 0.00094 0.00085 3.12216 D374 2.00615 -0.00013 -0.00053 0.00043 -0.00010 2.00605 D375 -2.13232 -0.00006 -0.00011 -0.00003 -0.00014 -2.13245 D376 -0.03259 -0.00007 -0.00011 0.00014 0.00003 -0.03256 D377 1.14914 0.00006 -0.00015 -0.00038 -0.00053 1.14862 D378 -3.03846 0.00004 -0.00011 -0.00043 -0.00054 -3.03900 D379 -0.95238 0.00005 -0.00008 -0.00034 -0.00043 -0.95281 D380 -1.06101 -0.00003 -0.00049 0.00014 -0.00035 -1.06135 D381 1.03457 -0.00004 -0.00044 0.00009 -0.00036 1.03421 D382 3.12066 -0.00004 -0.00042 0.00018 -0.00024 3.12041 D383 3.10551 -0.00001 -0.00041 -0.00010 -0.00051 3.10500 D384 -1.08210 -0.00003 -0.00037 -0.00015 -0.00052 -1.08262 D385 1.00398 -0.00002 -0.00034 -0.00006 -0.00040 1.00358 D386 0.03084 -0.00000 -0.00038 0.00000 -0.00037 0.03046 D387 -3.13665 0.00001 -0.00005 0.00039 0.00034 -3.13630 D388 -3.10658 -0.00001 -0.00044 -0.00021 -0.00066 -3.10723 D389 0.00912 0.00000 -0.00011 0.00018 0.00006 0.00919 D390 -0.01357 0.00001 -0.00023 -0.00001 -0.00024 -0.01381 D391 3.13965 0.00000 -0.00009 0.00009 -0.00000 3.13965 D392 3.12381 0.00002 -0.00017 0.00021 0.00004 3.12385 D393 -0.00616 0.00001 -0.00003 0.00031 0.00028 -0.00588 D394 3.10715 -0.00001 0.00054 -0.00023 0.00031 3.10746 D395 -0.03743 0.00001 0.00054 0.00026 0.00080 -0.03663 D396 -0.00882 -0.00002 0.00022 -0.00062 -0.00040 -0.00922 D397 3.12978 -0.00001 0.00021 -0.00012 0.00009 3.12987 D398 0.00470 0.00003 -0.00022 0.00075 0.00054 0.00523 D399 3.12708 0.00001 -0.00006 0.00042 0.00036 3.12744 D400 -3.13376 0.00001 -0.00021 0.00023 0.00002 -3.13374 D401 -0.01138 -0.00000 -0.00005 -0.00010 -0.00015 -0.01153 D402 -1.08600 -0.00001 0.00082 -0.00021 0.00061 -1.08539 D403 1.01009 -0.00000 0.00083 -0.00018 0.00065 1.01074 D404 3.10692 -0.00001 0.00083 -0.00023 0.00060 3.10752 D405 2.05194 0.00001 0.00081 0.00040 0.00121 2.05315 D406 -2.13516 0.00001 0.00083 0.00043 0.00125 -2.13391 D407 -0.03833 0.00001 0.00083 0.00037 0.00120 -0.03713 D408 -3.12921 -0.00003 0.00030 -0.00060 -0.00030 -3.12951 D409 0.00077 -0.00003 0.00016 -0.00070 -0.00053 0.00024 D410 0.03000 -0.00002 0.00016 -0.00030 -0.00014 0.02986 D411 -3.12320 -0.00002 0.00002 -0.00040 -0.00038 -3.12358 D412 -1.84750 -0.00006 -0.00041 0.00040 -0.00000 -1.84751 D413 0.30601 -0.00001 -0.00006 0.00026 0.00020 0.30621 D414 2.35193 0.00003 -0.00020 0.00060 0.00040 2.35233 D415 1.27183 -0.00007 -0.00022 0.00002 -0.00020 1.27163 D416 -2.85784 -0.00002 0.00013 -0.00012 0.00000 -2.85783 D417 -0.81192 0.00002 -0.00002 0.00022 0.00020 -0.81172 D418 -2.21234 0.00012 -0.00223 0.00187 -0.00036 -2.21270 D419 -0.15759 0.00005 -0.00225 0.00111 -0.00114 -0.15873 D420 1.90534 0.00007 -0.00186 0.00099 -0.00087 1.90448 D421 1.92127 0.00005 -0.00235 0.00174 -0.00061 1.92066 D422 -2.30716 -0.00002 -0.00237 0.00097 -0.00139 -2.30855 D423 -0.24423 -0.00000 -0.00198 0.00086 -0.00112 -0.24535 D424 -0.10236 0.00005 -0.00237 0.00183 -0.00054 -0.10290 D425 1.95239 -0.00002 -0.00238 0.00106 -0.00132 1.95107 D426 -2.26786 0.00000 -0.00199 0.00095 -0.00104 -2.26891 D427 0.63636 -0.00003 0.00074 -0.00220 -0.00146 0.63490 D428 -2.54003 0.00001 -0.00075 -0.00130 -0.00205 -2.54208 D429 -1.46613 0.00002 0.00024 -0.00121 -0.00097 -1.46711 D430 1.64066 0.00006 -0.00125 -0.00031 -0.00156 1.63910 D431 2.81852 -0.00002 0.00065 -0.00148 -0.00082 2.81770 D432 -0.35787 0.00002 -0.00083 -0.00058 -0.00141 -0.35929 D433 -0.60849 0.00003 0.01352 0.00059 0.01410 -0.59439 D434 1.46568 0.00003 0.01404 0.00036 0.01440 1.48008 D435 -2.74577 0.00003 0.01246 0.00070 0.01316 -2.73260 D436 2.54716 -0.00002 0.01555 -0.00283 0.01272 2.55988 D437 -1.66185 -0.00003 0.01607 -0.00306 0.01301 -1.64884 D438 0.40989 -0.00002 0.01449 -0.00272 0.01177 0.42167 D439 -2.05132 -0.00003 -0.00578 -0.00289 -0.00867 -2.06000 D440 0.06942 -0.00002 -0.00568 -0.00280 -0.00848 0.06094 D441 2.19664 -0.00003 -0.00574 -0.00288 -0.00861 2.18802 D442 1.05732 -0.00004 -0.00449 -0.00363 -0.00811 1.04921 D443 -3.10512 -0.00003 -0.00438 -0.00353 -0.00792 -3.11303 D444 -0.97790 -0.00004 -0.00444 -0.00361 -0.00805 -0.98596 D445 -1.57841 0.00002 0.00527 0.00059 0.00587 -1.57254 D446 0.52467 -0.00001 0.00510 0.00039 0.00549 0.53016 D447 2.63811 0.00001 0.00514 0.00071 0.00584 2.64396 D448 1.54678 0.00003 0.00404 0.00182 0.00585 1.55263 D449 -2.63333 0.00001 0.00386 0.00162 0.00548 -2.62785 D450 -0.51989 0.00002 0.00390 0.00193 0.00583 -0.51406 Item Value Threshold Converged? Maximum Force 0.000457 0.002500 YES RMS Force 0.000064 0.001667 YES Maximum Displacement 0.042471 0.010000 NO RMS Displacement 0.003663 0.006667 YES Predicted change in Energy=-6.254527D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 05:12:48 2025, MaxMem= 4026531840 cpu: 7.3 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.459602 6.377634 18.188135 2 1 0 21.891369 5.444209 18.183485 3 6 0 21.314639 6.940664 19.533723 4 1 0 20.248899 7.048269 19.759941 5 6 0 21.962461 5.978978 20.577027 6 1 0 23.054325 6.043379 20.476255 7 1 0 21.701084 6.354285 21.570656 8 6 0 21.520315 4.562267 20.380802 9 7 0 22.014561 3.828349 19.312035 10 6 0 21.333282 2.690258 19.357243 11 1 0 21.486994 1.874376 18.667830 12 7 0 20.432938 2.614827 20.386228 13 6 0 20.559128 3.818520 21.034452 14 1 0 19.963445 4.064521 21.899034 15 6 0 21.916704 8.343728 19.688231 16 8 0 21.664453 9.045472 20.660694 17 7 0 13.085440 3.002091 26.350466 18 1 0 13.576981 2.896819 27.230736 19 6 0 13.911582 2.828159 25.156970 20 1 0 14.196652 3.801417 24.744994 21 6 0 15.168431 2.014091 25.521443 22 1 0 14.871107 1.055239 25.959244 23 1 0 15.742434 1.794699 24.617251 24 16 0 16.292445 2.831081 26.719055 25 6 0 13.189433 2.092051 24.011287 26 8 0 13.501185 2.361042 22.848269 27 7 0 12.219926 3.593904 20.087634 28 1 0 12.988107 4.211237 20.311911 29 6 0 12.334671 2.772413 18.897147 30 1 0 11.488259 2.976436 18.233543 31 6 0 13.666797 3.035076 18.170809 32 1 0 14.500627 2.728014 18.809378 33 1 0 13.687411 2.426658 17.263080 34 16 0 13.901118 4.816305 17.760864 35 6 0 12.254467 1.260638 19.194542 36 8 0 11.757502 0.492258 18.361967 37 7 0 12.818076 0.853203 20.354071 38 1 0 13.073330 1.532087 21.073131 39 6 0 12.844648 -0.562823 20.725320 40 1 0 12.977662 -1.131028 19.800744 41 6 0 13.999327 -0.895531 21.687034 42 1 0 13.874985 -0.331282 22.614434 43 1 0 13.896152 -1.957727 21.945518 44 6 0 15.359502 -0.647236 21.112046 45 7 0 15.902552 -1.468487 20.140714 46 6 0 17.095561 -0.948865 19.915786 47 1 0 17.811722 -1.363738 19.222207 48 7 0 17.395564 0.157014 20.693159 49 6 0 16.269256 0.344551 21.443442 50 1 0 16.171825 1.158728 22.143062 51 6 0 11.462651 -0.889678 21.327257 52 8 0 11.216685 -0.851853 22.537755 53 26 0 19.013339 1.256096 20.641196 54 6 0 20.752838 -1.045517 18.814873 55 6 0 20.289392 0.035538 23.508026 56 6 0 17.261526 3.640928 22.428099 57 6 0 17.688922 2.527936 17.740387 58 7 0 20.255930 -0.178398 21.065787 59 6 0 20.904663 -1.040461 20.190915 60 6 0 21.752592 -1.979038 20.914302 61 6 0 21.607047 -1.676205 22.243420 62 6 0 20.682307 -0.557909 22.321861 63 6 0 22.247807 -2.352329 23.416107 64 6 0 22.611527 -3.032038 20.277500 65 6 0 24.043752 -2.553516 19.908734 66 6 0 25.116083 -2.784246 21.000035 67 8 0 26.238802 -2.258933 20.778517 68 8 0 24.848224 -3.496019 22.006909 69 7 0 18.807894 1.751925 22.602015 70 6 0 19.416501 1.114600 23.643826 71 6 0 19.040171 1.704170 24.909361 72 6 0 18.177658 2.735717 24.609981 73 6 0 18.042725 2.747384 23.158373 74 6 0 19.533573 1.234967 26.247762 75 6 0 17.493141 3.691870 25.542466 76 6 0 18.446993 4.521956 26.414348 77 7 0 17.725975 2.814797 20.169570 78 6 0 17.116953 3.671531 21.042863 79 6 0 16.283480 4.621413 20.335435 80 6 0 16.412545 4.322517 18.997094 81 6 0 17.313965 3.176932 18.926161 82 6 0 15.449463 5.676874 21.003772 83 6 0 15.778755 4.980893 17.805727 84 6 0 16.090693 6.479312 17.659988 85 7 0 19.171600 0.802886 18.660703 86 6 0 18.531529 1.438672 17.616391 87 6 0 18.895567 0.819689 16.349771 88 6 0 19.771939 -0.188924 16.642985 89 6 0 19.923950 -0.173090 18.098395 90 6 0 18.376272 1.244334 15.008504 91 6 0 20.460422 -1.169463 15.742935 92 6 0 19.878274 -2.610492 15.815889 93 6 0 20.975444 -3.705228 16.108349 94 8 0 21.893196 -3.355496 16.896629 95 8 0 20.770413 -4.803382 15.546104 96 1 0 17.286838 1.122999 14.936484 97 1 0 18.597059 2.299650 14.796276 98 1 0 18.825254 0.646534 14.209751 99 1 0 14.891571 5.256722 21.851209 100 1 0 16.064391 6.498759 21.396230 101 1 0 14.724179 6.109044 20.309702 102 1 0 19.613336 0.142493 26.280793 103 1 0 20.531317 1.634969 26.477955 104 1 0 18.854629 1.535946 27.049790 105 1 0 22.535647 -1.628225 24.189074 106 1 0 21.560404 -3.071447 23.886956 107 1 0 23.150723 -2.888172 23.097338 108 1 0 19.160098 -2.687894 16.643421 109 1 0 19.333454 -2.869044 14.902494 110 1 0 15.735158 7.052802 18.520635 111 1 0 17.171840 6.634076 17.573653 112 1 0 15.613610 6.885079 16.759749 113 1 0 19.053916 3.889065 27.067886 114 1 0 19.127660 5.083488 25.765503 115 1 0 17.892780 5.233850 27.036937 116 1 0 24.368395 -3.098387 19.013203 117 1 0 24.051995 -1.493693 19.630237 118 1 0 20.422728 -0.804649 14.709229 119 1 0 21.516910 -1.241741 16.023483 120 1 0 22.721607 -3.876814 20.963706 121 1 0 22.134058 -3.399271 19.361502 122 1 0 17.270444 2.907423 16.814709 123 1 0 16.706323 4.389816 22.981631 124 1 0 20.710759 -0.378780 24.416771 125 1 0 21.297400 -1.796353 18.239724 126 1 0 16.128247 4.486552 16.897149 127 1 0 16.877818 4.388691 24.968642 128 6 0 20.472122 6.586429 17.257749 129 8 0 19.644760 7.490684 17.351675 130 6 0 20.471174 5.594597 16.103455 131 1 0 21.481021 5.272811 15.829415 132 1 0 19.911914 4.699973 16.405327 133 1 0 19.974390 6.044152 15.240840 134 7 0 22.804689 8.706842 18.715392 135 1 0 22.825826 8.171802 17.858840 136 1 0 23.126909 9.663697 18.711529 137 6 0 12.019678 3.871012 26.341168 138 8 0 11.568868 4.351764 25.310763 139 6 0 11.402589 4.165207 27.702689 140 1 0 10.362086 3.824648 27.698873 141 1 0 11.927174 3.689818 28.537470 142 1 0 11.390957 5.248637 27.856287 143 7 0 12.332707 1.118794 24.373923 144 1 0 11.921163 0.480142 23.683942 145 1 0 12.115770 0.989071 25.350955 146 6 0 11.022563 3.742356 20.732741 147 8 0 10.032094 3.089180 20.414655 148 6 0 11.016812 4.747219 21.872244 149 1 0 11.275197 4.257803 22.816827 150 1 0 11.729285 5.564027 21.712980 151 1 0 10.008807 5.158128 21.966270 152 7 0 10.520878 -1.192781 20.394534 153 1 0 10.715671 -0.883637 19.440989 154 1 0 9.558811 -1.156749 20.709504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243212 0.0160378 0.0153141 Leave Link 202 at Tue Apr 1 05:12:48 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18653.6383699317 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 05:12:48 2025, MaxMem= 4026531840 cpu: 0.4 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74611 LenP2D= 215248. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1289 1295 1303 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 05:12:51 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 05:12:52 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000330 0.001385 -0.000478 Rot= 1.000000 -0.000016 0.000001 0.000001 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92711545142 Leave Link 401 at Tue Apr 1 05:13:02 2025, MaxMem= 4026531840 cpu: 187.3 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80082919696 DIIS: error= 3.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80082919696 IErMin= 1 ErrMin= 3.64D-04 ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-05 BMatP= 7.96D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.54D-03 OVMax= 1.93D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 E= -4819.80097667072 Delta-E= -0.000147473758 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80097667072 IErMin= 2 ErrMin= 4.64D-05 ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 7.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-01 0.105D+01 Coeff: -0.536D-01 0.105D+01 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=6.39D-03 DE=-1.47D-04 OVMax= 2.24D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.16D-05 CP: 1.00D+00 8.48D-01 E= -4819.80041982648 Delta-E= 0.000556844239 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80097667072 IErMin= 2 ErrMin= 4.64D-05 ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-04 BMatP= 2.34D-06 IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 Coeff-Com: -0.698D-01 0.102D+01 0.462D-01 Coeff-En: 0.000D+00 0.976D+00 0.243D-01 Coeff: -0.165D-01 0.987D+00 0.295D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=4.16D-03 DE= 5.57D-04 OVMax= 1.45D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 1.00D+00 9.83D-01 3.81D-01 E= -4819.80091760356 Delta-E= -0.000497777077 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80097667072 IErMin= 2 ErrMin= 4.64D-05 ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-05 BMatP= 2.34D-06 IDIUse=3 WtCom= 3.54D-01 WtEn= 6.46D-01 Coeff-Com: -0.568D-01 0.742D+00-0.101D+00 0.416D+00 Coeff-En: 0.000D+00 0.881D+00 0.000D+00 0.119D+00 Coeff: -0.201D-01 0.831D+00-0.357D-01 0.224D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=1.88D-03 DE=-4.98D-04 OVMax= 6.60D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.07D+00 8.05D-02 6.71D-03 E= -4819.80097840065 Delta-E= -0.000060797098 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4819.80097840065 IErMin= 5 ErrMin= 3.43D-05 ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-01 0.520D+00-0.788D-01 0.300D+00 0.301D+00 Coeff: -0.428D-01 0.520D+00-0.788D-01 0.300D+00 0.301D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=6.07D-04 DE=-6.08D-05 OVMax= 3.28D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.09D+00 -1.50D-03 6.76D-01 -1.44D-02 E= -4819.80097726896 Delta-E= 0.000001131692 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4819.80097840065 IErMin= 5 ErrMin= 3.43D-05 ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-01 0.299D+00-0.371D-01 0.165D+00 0.348D+00 0.251D+00 Coeff: -0.261D-01 0.299D+00-0.371D-01 0.165D+00 0.348D+00 0.251D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=5.27D-04 DE= 1.13D-06 OVMax= 2.98D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.05D-07 CP: 1.00D+00 1.07D+00 9.40D-02 2.81D-01 4.05D-01 CP: 2.55D-01 E= -4819.80097920327 Delta-E= -0.000001934310 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80097920327 IErMin= 7 ErrMin= 2.81D-05 ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.109D+00-0.192D-01 0.718D-01 0.265D+00 0.281D+00 Coeff-Com: 0.303D+00 Coeff: -0.106D-01 0.109D+00-0.192D-01 0.718D-01 0.265D+00 0.281D+00 Coeff: 0.303D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.92D-04 DE=-1.93D-06 OVMax= 1.23D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 1.08D+00 4.83D-02 3.97D-01 4.08D-01 CP: 4.17D-01 2.90D-01 E= -4819.80097993356 Delta-E= -0.000000730284 Rises=F Damp=F DIIS: error= 7.63D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80097993356 IErMin= 8 ErrMin= 7.63D-06 ErrMax= 7.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 5.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.313D-01-0.404D-02 0.189D-01 0.150D+00 0.171D+00 Coeff-Com: 0.244D+00 0.392D+00 Coeff: -0.361D-02 0.313D-01-0.404D-02 0.189D-01 0.150D+00 0.171D+00 Coeff: 0.244D+00 0.392D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=4.67D-05 DE=-7.30D-07 OVMax= 2.78D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.08D+00 5.74D-02 3.55D-01 4.20D-01 CP: 4.49D-01 4.56D-01 5.25D-01 E= -4819.80097998746 Delta-E= -0.000000053908 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80097998746 IErMin= 9 ErrMin= 2.76D-06 ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-03-0.185D-02 0.138D-02-0.173D-02 0.567D-01 0.683D-01 Coeff-Com: 0.120D+00 0.324D+00 0.433D+00 Coeff: -0.352D-03-0.185D-02 0.138D-02-0.173D-02 0.567D-01 0.683D-01 Coeff: 0.120D+00 0.324D+00 0.433D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.74D-08 MaxDP=1.52D-05 DE=-5.39D-08 OVMax= 4.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.09D-08 CP: 1.00D+00 1.08D+00 5.66D-02 3.69D-01 4.18D-01 CP: 4.53D-01 4.88D-01 6.52D-01 6.54D-01 E= -4819.80097999359 Delta-E= -0.000000006126 Rises=F Damp=F DIIS: error= 9.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80097999359 IErMin=10 ErrMin= 9.10D-07 ErrMax= 9.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 4.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-03-0.909D-02 0.310D-02-0.814D-02 0.130D-01 0.139D-01 Coeff-Com: 0.353D-01 0.176D+00 0.330D+00 0.445D+00 Coeff: 0.561D-03-0.909D-02 0.310D-02-0.814D-02 0.130D-01 0.139D-01 Coeff: 0.353D-01 0.176D+00 0.330D+00 0.445D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=7.41D-06 DE=-6.13D-09 OVMax= 2.78D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.12D-08 CP: 1.00D+00 1.08D+00 5.70D-02 3.68D-01 4.25D-01 CP: 4.62D-01 4.86D-01 7.13D-01 9.23D-01 8.85D-01 E= -4819.80097999333 Delta-E= 0.000000000258 Rises=F Damp=F DIIS: error= 9.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4819.80097999359 IErMin=10 ErrMin= 9.10D-07 ErrMax= 9.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-03-0.659D-02 0.255D-02-0.722D-02-0.170D-03-0.561D-02 Coeff-Com: -0.124D-02 0.694D-01 0.151D+00 0.336D+00 0.461D+00 Coeff: 0.501D-03-0.659D-02 0.255D-02-0.722D-02-0.170D-03-0.561D-02 Coeff: -0.124D-02 0.694D-01 0.151D+00 0.336D+00 0.461D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=5.00D-06 DE= 2.58D-10 OVMax= 2.43D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.08D+00 5.65D-02 3.69D-01 4.24D-01 CP: 4.67D-01 5.03D-01 7.53D-01 1.01D+00 1.18D+00 CP: 8.70D-01 E= -4819.80097999445 Delta-E= -0.000000001117 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80097999445 IErMin=12 ErrMin= 6.29D-07 ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.796D-04-0.951D-05 0.151D-02-0.401D-02-0.449D-02-0.147D-01 Coeff-Com: -0.238D-01-0.388D-01-0.751D-01 0.216D-01 0.392D+00 0.746D+00 Coeff: 0.796D-04-0.951D-05 0.151D-02-0.401D-02-0.449D-02-0.147D-01 Coeff: -0.238D-01-0.388D-01-0.751D-01 0.216D-01 0.392D+00 0.746D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=7.10D-06 DE=-1.12D-09 OVMax= 3.26D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.40D-09 CP: 1.00D+00 1.08D+00 5.70D-02 3.66D-01 4.29D-01 CP: 4.72D-01 5.24D-01 8.10D-01 1.17D+00 1.47D+00 CP: 1.30D+00 1.02D+00 E= -4819.80097999527 Delta-E= -0.000000000819 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80097999527 IErMin=13 ErrMin= 3.47D-07 ErrMax= 3.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.306D-02 0.422D-03-0.109D-02-0.296D-02-0.110D-01 Coeff-Com: -0.224D-01-0.642D-01-0.142D+00-0.134D+00 0.143D+00 0.651D+00 Coeff-Com: 0.579D+00 Coeff: -0.156D-03 0.306D-02 0.422D-03-0.109D-02-0.296D-02-0.110D-01 Coeff: -0.224D-01-0.642D-01-0.142D+00-0.134D+00 0.143D+00 0.651D+00 Coeff: 0.579D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=5.70D-06 DE=-8.19D-10 OVMax= 2.73D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 8.45D-09 CP: 1.00D+00 1.08D+00 5.69D-02 3.66D-01 4.31D-01 CP: 4.77D-01 5.33D-01 8.52D-01 1.30D+00 1.71D+00 CP: 1.59D+00 1.62D+00 5.76D-01 E= -4819.80097999521 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4819.80097999527 IErMin=14 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 5.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.285D-02-0.340D-04 0.544D-04-0.497D-03-0.484D-02 Coeff-Com: -0.119D-01-0.430D-01-0.102D+00-0.127D+00-0.390D-02 0.321D+00 Coeff-Com: 0.554D+00 0.416D+00 Coeff: -0.174D-03 0.285D-02-0.340D-04 0.544D-04-0.497D-03-0.484D-02 Coeff: -0.119D-01-0.430D-01-0.102D+00-0.127D+00-0.390D-02 0.321D+00 Coeff: 0.554D+00 0.416D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.36D-06 DE= 5.82D-11 OVMax= 1.10D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.24D-09 CP: 1.00D+00 1.08D+00 5.69D-02 3.66D-01 4.32D-01 CP: 4.78D-01 5.41D-01 8.67D-01 1.34D+00 1.83D+00 CP: 1.71D+00 1.72D+00 9.10D-01 7.04D-01 E= -4819.80097999562 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 6.04D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80097999562 IErMin=15 ErrMin= 6.04D-08 ErrMax= 6.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-12 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-04 0.109D-02-0.758D-04 0.261D-04 0.562D-03-0.494D-03 Coeff-Com: -0.263D-02-0.122D-01-0.314D-01-0.496D-01-0.362D-01 0.330D-01 Coeff-Com: 0.236D+00 0.232D+00 0.630D+00 Coeff: -0.741D-04 0.109D-02-0.758D-04 0.261D-04 0.562D-03-0.494D-03 Coeff: -0.263D-02-0.122D-01-0.314D-01-0.496D-01-0.362D-01 0.330D-01 Coeff: 0.236D+00 0.232D+00 0.630D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.13D-09 MaxDP=1.23D-06 DE=-4.07D-10 OVMax= 5.90D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.03D-09 CP: 1.00D+00 1.08D+00 5.69D-02 3.66D-01 4.32D-01 CP: 4.79D-01 5.43D-01 8.75D-01 1.36D+00 1.87D+00 CP: 1.77D+00 1.83D+00 9.97D-01 9.42D-01 9.47D-01 E= -4819.80097999594 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80097999594 IErMin=16 ErrMin= 4.74D-08 ErrMax= 4.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 4.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.910D-04-0.166D-04-0.155D-03 0.743D-03 0.918D-03 Coeff-Com: 0.106D-02 0.202D-02 0.307D-02-0.515D-02-0.254D-01-0.652D-01 Coeff-Com: 0.493D-01 0.462D-01 0.516D+00 0.477D+00 Coeff: -0.118D-04 0.910D-04-0.166D-04-0.155D-03 0.743D-03 0.918D-03 Coeff: 0.106D-02 0.202D-02 0.307D-02-0.515D-02-0.254D-01-0.652D-01 Coeff: 0.493D-01 0.462D-01 0.516D+00 0.477D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=5.02D-07 DE=-3.27D-10 OVMax= 2.44D-06 SCF Done: E(RB3LYP) = -4819.80098000 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0168 KE= 4.740364841359D+03 PE=-4.867539964388D+04 EE= 2.046159545259D+04 Leave Link 502 at Tue Apr 1 05:19:09 2025, MaxMem= 4026531840 cpu: 6592.3 elap: 367.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 05:19:09 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74611 LenP2D= 215248. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 05:19:10 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 05:19:10 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 05:20:28 2025, MaxMem= 4026531840 cpu: 1400.6 elap: 77.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61360653D+01 1.64691328D+00-7.27993338D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000123175 -0.000002110 0.000015914 2 1 -0.000026521 0.000049620 -0.000009447 3 6 0.000060173 -0.000007033 0.000060435 4 1 0.000000939 -0.000002478 -0.000027046 5 6 -0.000075822 0.000034450 -0.000019624 6 1 0.000027090 -0.000013833 0.000005851 7 1 0.000015818 0.000020653 -0.000009089 8 6 0.000009360 0.000022839 -0.000013027 9 7 -0.000064548 0.000016243 -0.000025030 10 6 0.000117453 -0.000130642 0.000089300 11 1 0.000002046 0.000008225 -0.000009931 12 7 -0.000025719 0.000028550 0.000044664 13 6 0.000000760 0.000032329 -0.000032100 14 1 0.000027191 -0.000016503 0.000026368 15 6 -0.000013080 -0.000033181 0.000014231 16 8 -0.000038792 -0.000013629 0.000020774 17 7 -0.000035883 0.000043609 -0.000056936 18 1 0.000023805 -0.000013219 0.000016696 19 6 0.000022722 0.000025706 0.000089241 20 1 -0.000007066 0.000001808 0.000003249 21 6 -0.000062577 -0.000026239 0.000009513 22 1 0.000000767 0.000008073 0.000017336 23 1 -0.000017928 -0.000001868 0.000001701 24 16 0.000032543 -0.000030816 -0.000018163 25 6 -0.000073483 0.000037445 -0.000025371 26 8 0.000018782 -0.000011475 -0.000017684 27 7 0.000003867 -0.000128259 0.000132449 28 1 -0.000012048 0.000081008 -0.000054362 29 6 0.000072822 0.000038530 -0.000107350 30 1 -0.000003923 0.000000793 -0.000017918 31 6 -0.000009073 -0.000011098 0.000023609 32 1 0.000001283 -0.000019068 0.000017574 33 1 0.000000654 0.000009350 -0.000000074 34 16 0.000000778 0.000026751 -0.000009568 35 6 -0.000088145 -0.000071282 -0.000038452 36 8 0.000000275 0.000007478 0.000075312 37 7 0.000024073 -0.000058431 -0.000014936 38 1 -0.000016720 -0.000018032 0.000040569 39 6 0.000018964 0.000033075 -0.000035552 40 1 -0.000032395 0.000029553 0.000008317 41 6 0.000015950 -0.000024452 0.000032265 42 1 -0.000003376 0.000019336 0.000011421 43 1 0.000018418 0.000003543 -0.000013577 44 6 -0.000035631 -0.000040615 -0.000013882 45 7 -0.000013251 0.000003592 0.000010338 46 6 0.000069799 -0.000073554 0.000039235 47 1 -0.000009386 0.000012049 -0.000005869 48 7 -0.000131256 0.000094355 -0.000026524 49 6 0.000106026 0.000011657 -0.000017108 50 1 -0.000005673 -0.000008192 -0.000004928 51 6 0.000015771 0.000164653 -0.000020633 52 8 -0.000007695 -0.000115698 -0.000005769 53 26 -0.000095725 0.000102058 -0.000091159 54 6 -0.000033527 0.000017653 -0.000029135 55 6 0.000026718 -0.000027696 0.000001536 56 6 0.000028002 0.000002135 0.000006089 57 6 -0.000009388 0.000007894 -0.000023243 58 7 0.000019613 -0.000084481 -0.000086897 59 6 -0.000065354 -0.000028661 0.000044547 60 6 0.000010501 -0.000052527 0.000035971 61 6 0.000012589 0.000031781 -0.000026305 62 6 0.000104936 0.000037233 0.000022102 63 6 0.000045683 0.000056515 -0.000001235 64 6 0.000030269 0.000131885 -0.000005103 65 6 0.000026476 -0.000036317 -0.000047766 66 6 -0.000125988 -0.000073115 0.000012976 67 8 0.000074580 0.000022909 0.000015323 68 8 0.000015101 0.000053250 -0.000045581 69 7 0.000029002 -0.000129379 0.000030061 70 6 -0.000045380 0.000043801 -0.000012054 71 6 0.000028433 -0.000005955 0.000004802 72 6 0.000016695 0.000032974 -0.000003523 73 6 -0.000058820 0.000036659 0.000006046 74 6 0.000005574 0.000008359 -0.000005259 75 6 0.000058156 0.000033119 0.000012510 76 6 -0.000011087 -0.000035410 -0.000004298 77 7 0.000149261 -0.000036282 -0.000004032 78 6 -0.000008977 -0.000029148 -0.000030565 79 6 -0.000003285 0.000016248 0.000030387 80 6 -0.000014958 -0.000030616 0.000013644 81 6 -0.000085838 0.000001778 0.000000159 82 6 -0.000019831 0.000014601 -0.000028466 83 6 0.000037678 -0.000017667 -0.000012757 84 6 -0.000022945 0.000038946 -0.000011498 85 7 -0.000092125 0.000101088 0.000006845 86 6 0.000060550 -0.000053294 0.000009877 87 6 -0.000031168 0.000022954 0.000052161 88 6 -0.000020209 0.000026226 -0.000135272 89 6 0.000092203 -0.000089890 0.000048431 90 6 0.000013361 -0.000007146 -0.000020751 91 6 0.000006934 0.000040659 0.000033140 92 6 0.000250847 -0.000260040 0.000005727 93 6 -0.000159661 0.000615452 0.000328658 94 8 -0.000041534 -0.000058409 -0.000079272 95 8 0.000007188 -0.000307049 -0.000200665 96 1 0.000000744 0.000004022 -0.000005771 97 1 -0.000000428 -0.000003264 0.000006776 98 1 -0.000003529 -0.000005832 0.000009478 99 1 -0.000015302 -0.000015380 -0.000002869 100 1 -0.000003639 -0.000021999 0.000027651 101 1 0.000022173 0.000009593 0.000009824 102 1 0.000002258 0.000004212 -0.000003405 103 1 -0.000007625 0.000006203 0.000008159 104 1 -0.000012645 0.000003411 0.000004830 105 1 -0.000015446 -0.000032058 -0.000024422 106 1 -0.000025157 -0.000042292 0.000004050 107 1 -0.000004075 0.000014592 0.000006359 108 1 -0.000051108 0.000009529 0.000000645 109 1 -0.000018904 0.000026768 0.000006317 110 1 0.000010515 0.000000413 -0.000001207 111 1 0.000023799 -0.000034765 0.000005843 112 1 0.000000733 0.000009344 0.000002195 113 1 0.000003529 -0.000002135 0.000005774 114 1 0.000000450 -0.000000766 -0.000003171 115 1 -0.000003881 -0.000007689 -0.000005793 116 1 0.000003483 -0.000013498 0.000003102 117 1 -0.000037873 0.000013072 0.000046601 118 1 -0.000004065 -0.000004653 -0.000009719 119 1 -0.000016696 -0.000016195 -0.000006161 120 1 -0.000035150 -0.000035053 0.000018684 121 1 0.000026016 -0.000032589 0.000005531 122 1 0.000020284 0.000000936 0.000001297 123 1 -0.000000186 0.000013049 -0.000006799 124 1 -0.000004227 0.000007638 0.000000857 125 1 -0.000002907 0.000000894 0.000012275 126 1 -0.000014684 -0.000000548 0.000009046 127 1 -0.000011506 0.000001649 -0.000008308 128 6 0.000166482 -0.000039438 0.000015349 129 8 -0.000075045 0.000034537 0.000002532 130 6 -0.000086957 -0.000050086 -0.000002521 131 1 0.000006344 0.000027857 -0.000008877 132 1 0.000022210 0.000011311 0.000002484 133 1 0.000011387 0.000000565 -0.000024818 134 7 0.000088022 -0.000018702 0.000032609 135 1 -0.000019831 0.000008807 -0.000046829 136 1 -0.000004467 0.000028195 -0.000022263 137 6 0.000061167 0.000015680 0.000020574 138 8 -0.000047272 -0.000056298 -0.000019645 139 6 -0.000025852 -0.000051652 -0.000003206 140 1 -0.000001221 0.000041609 -0.000019082 141 1 -0.000004940 -0.000012253 -0.000011134 142 1 0.000032895 0.000011958 0.000026306 143 7 0.000086018 -0.000043157 0.000108362 144 1 -0.000036781 0.000047056 -0.000122233 145 1 -0.000002358 0.000046577 0.000017258 146 6 -0.000055822 -0.000025560 0.000021654 147 8 0.000033784 0.000061925 -0.000014246 148 6 -0.000039678 -0.000033416 -0.000017156 149 1 0.000054724 -0.000015300 0.000016013 150 1 0.000000648 0.000021820 0.000004257 151 1 -0.000002680 0.000012227 -0.000016606 152 7 0.000041389 0.000017348 -0.000046546 153 1 -0.000012827 -0.000024193 0.000034966 154 1 0.000006194 -0.000000684 -0.000017437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615452 RMS 0.000058100 Leave Link 716 at Tue Apr 1 05:20:28 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358687 RMS 0.000044686 Search for a local minimum. Step number 35 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44686D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 DE= -5.04D-06 DEPred=-6.25D-06 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 1.1382D+00 1.4094D-01 Trust test= 8.06D-01 RLast= 4.70D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 ITU= 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00044 0.00059 0.00196 0.00251 0.00261 Eigenvalues --- 0.00271 0.00294 0.00316 0.00330 0.00388 Eigenvalues --- 0.00427 0.00462 0.00480 0.00487 0.00551 Eigenvalues --- 0.00568 0.00645 0.00660 0.00706 0.00713 Eigenvalues --- 0.00766 0.00785 0.00788 0.00810 0.00914 Eigenvalues --- 0.00931 0.00967 0.01005 0.01052 0.01071 Eigenvalues --- 0.01123 0.01207 0.01232 0.01289 0.01299 Eigenvalues --- 0.01325 0.01339 0.01352 0.01383 0.01403 Eigenvalues --- 0.01413 0.01422 0.01436 0.01488 0.01492 Eigenvalues --- 0.01509 0.01532 0.01585 0.01589 0.01606 Eigenvalues --- 0.01632 0.01683 0.01696 0.01748 0.01776 Eigenvalues --- 0.01820 0.01872 0.01894 0.01907 0.01911 Eigenvalues --- 0.01944 0.01952 0.01961 0.01976 0.01994 Eigenvalues --- 0.02015 0.02021 0.02054 0.02064 0.02079 Eigenvalues --- 0.02083 0.02109 0.02126 0.02133 0.02160 Eigenvalues --- 0.02173 0.02193 0.02197 0.02209 0.02221 Eigenvalues --- 0.02235 0.02315 0.02346 0.02378 0.02429 Eigenvalues --- 0.02534 0.02592 0.02644 0.02690 0.02858 Eigenvalues --- 0.02919 0.03090 0.03134 0.03257 0.03352 Eigenvalues --- 0.03659 0.03853 0.03858 0.03935 0.04126 Eigenvalues --- 0.04197 0.04407 0.04449 0.04589 0.04602 Eigenvalues --- 0.04749 0.04771 0.04844 0.04947 0.04994 Eigenvalues --- 0.05058 0.05126 0.05197 0.05318 0.05365 Eigenvalues --- 0.05409 0.05419 0.05425 0.05448 0.05509 Eigenvalues --- 0.05587 0.05647 0.05655 0.05711 0.05733 Eigenvalues --- 0.05828 0.05945 0.05977 0.06036 0.06186 Eigenvalues --- 0.06282 0.06407 0.06640 0.06685 0.06845 Eigenvalues --- 0.06894 0.06924 0.06958 0.07084 0.07100 Eigenvalues --- 0.07109 0.07158 0.07194 0.07201 0.07208 Eigenvalues --- 0.07232 0.07325 0.07384 0.07410 0.07541 Eigenvalues --- 0.07548 0.07694 0.07993 0.08578 0.09222 Eigenvalues --- 0.09442 0.09494 0.09538 0.09594 0.09647 Eigenvalues --- 0.09758 0.09992 0.10599 0.11113 0.11254 Eigenvalues --- 0.11508 0.11728 0.12099 0.12454 0.12957 Eigenvalues --- 0.13003 0.13022 0.13287 0.13319 0.13467 Eigenvalues --- 0.13968 0.14100 0.14363 0.14544 0.15254 Eigenvalues --- 0.15672 0.15720 0.15754 0.15879 0.15882 Eigenvalues --- 0.15925 0.15965 0.15978 0.15981 0.15984 Eigenvalues --- 0.15994 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16005 Eigenvalues --- 0.16007 0.16011 0.16013 0.16021 0.16022 Eigenvalues --- 0.16029 0.16038 0.16051 0.16081 0.16102 Eigenvalues --- 0.16135 0.16185 0.16323 0.16452 0.16722 Eigenvalues --- 0.17093 0.17228 0.17517 0.17714 0.18160 Eigenvalues --- 0.18249 0.18990 0.19179 0.19243 0.19393 Eigenvalues --- 0.19498 0.19962 0.20080 0.20215 0.20731 Eigenvalues --- 0.21009 0.21198 0.21506 0.21836 0.21919 Eigenvalues --- 0.22020 0.22332 0.22720 0.22791 0.22897 Eigenvalues --- 0.23032 0.23203 0.23277 0.23420 0.23446 Eigenvalues --- 0.23672 0.23728 0.23777 0.23813 0.23832 Eigenvalues --- 0.23881 0.23912 0.24104 0.24248 0.24451 Eigenvalues --- 0.24552 0.24607 0.24653 0.24774 0.24847 Eigenvalues --- 0.24894 0.24925 0.24935 0.24964 0.24972 Eigenvalues --- 0.24982 0.24985 0.24994 0.24996 0.24999 Eigenvalues --- 0.25001 0.25007 0.25012 0.25034 0.25087 Eigenvalues --- 0.25118 0.25159 0.25231 0.25394 0.25604 Eigenvalues --- 0.25944 0.26119 0.26248 0.26512 0.26818 Eigenvalues --- 0.27010 0.27569 0.27842 0.27907 0.28346 Eigenvalues --- 0.28454 0.28646 0.28658 0.28790 0.29064 Eigenvalues --- 0.29245 0.29685 0.30315 0.30503 0.30583 Eigenvalues --- 0.30729 0.31349 0.31438 0.31603 0.32242 Eigenvalues --- 0.32358 0.32442 0.32482 0.32545 0.32810 Eigenvalues --- 0.32909 0.32987 0.33120 0.33363 0.33872 Eigenvalues --- 0.33885 0.33908 0.33909 0.33934 0.33945 Eigenvalues --- 0.33958 0.33982 0.33990 0.33999 0.34034 Eigenvalues --- 0.34053 0.34073 0.34125 0.34133 0.34141 Eigenvalues --- 0.34178 0.34191 0.34194 0.34196 0.34214 Eigenvalues --- 0.34220 0.34231 0.34270 0.34278 0.34286 Eigenvalues --- 0.34309 0.34323 0.34330 0.34347 0.34378 Eigenvalues --- 0.34385 0.34411 0.34424 0.34433 0.34448 Eigenvalues --- 0.34463 0.34473 0.34485 0.34486 0.34501 Eigenvalues --- 0.34511 0.34519 0.34528 0.34549 0.34579 Eigenvalues --- 0.34604 0.34627 0.34653 0.34756 0.34870 Eigenvalues --- 0.34943 0.35517 0.35552 0.35649 0.35731 Eigenvalues --- 0.35761 0.36065 0.36120 0.36128 0.36268 Eigenvalues --- 0.36363 0.36509 0.36698 0.37466 0.37650 Eigenvalues --- 0.38619 0.38754 0.38884 0.39376 0.39536 Eigenvalues --- 0.39800 0.40583 0.41800 0.42093 0.42581 Eigenvalues --- 0.42962 0.43218 0.43745 0.44631 0.44765 Eigenvalues --- 0.45109 0.45126 0.45256 0.45329 0.45456 Eigenvalues --- 0.45572 0.45645 0.45964 0.45993 0.46045 Eigenvalues --- 0.46182 0.46535 0.47272 0.47335 0.47759 Eigenvalues --- 0.48333 0.48616 0.48666 0.48941 0.48985 Eigenvalues --- 0.49107 0.49917 0.50252 0.50587 0.50943 Eigenvalues --- 0.51287 0.51680 0.52047 0.52292 0.53030 Eigenvalues --- 0.53306 0.54214 0.56334 0.57198 0.60423 Eigenvalues --- 0.61392 0.62093 0.76817 0.79236 0.81043 Eigenvalues --- 0.82650 0.90453 0.90895 0.91599 0.92125 Eigenvalues --- 0.92971 0.93536 0.93734 1.01649 1.43644 Eigenvalues --- 4.11393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.42532160D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.04D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3636725052D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 5.60D-06 Info= 0 Equed=N FErr= 2.49D-12 BErr= 3.85D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.16542 0.00895 0.23334 -0.24295 -0.05936 RFO-DIIS coefs: -0.07561 -0.06355 0.00083 0.01213 0.02079 Iteration 1 RMS(Cart)= 0.00357314 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000281 ITry= 1 IFail=0 DXMaxC= 3.34D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94351 -0.00006 0.00016 -0.00019 -0.00003 1.94348 R2 2.77000 -0.00001 0.00003 -0.00000 0.00003 2.77003 R3 2.59404 -0.00002 -0.00060 0.00008 -0.00052 2.59353 R4 2.06884 -0.00001 0.00006 -0.00005 0.00001 2.06886 R5 2.94761 -0.00000 0.00006 -0.00018 -0.00013 2.94748 R6 2.89994 -0.00002 0.00008 -0.00016 -0.00008 2.89986 R7 2.07566 0.00003 -0.00011 0.00010 -0.00001 2.07565 R8 2.06705 -0.00001 0.00003 -0.00001 0.00002 2.06707 R9 2.82896 0.00001 0.00012 -0.00008 0.00004 2.82900 R10 2.62201 0.00003 0.00019 -0.00004 0.00014 2.62215 R11 2.60775 -0.00003 0.00001 -0.00002 -0.00001 2.60774 R12 2.50803 0.00003 -0.00001 0.00003 0.00003 2.50805 R13 2.03931 0.00000 0.00003 -0.00001 0.00002 2.03934 R14 2.58770 -0.00000 -0.00011 0.00004 -0.00007 2.58762 R15 2.59450 0.00000 -0.00002 0.00003 0.00001 2.59451 R16 3.74453 -0.00001 -0.00008 -0.00005 -0.00012 3.74441 R17 2.03780 0.00000 0.00001 0.00002 0.00003 2.03783 R18 2.31579 0.00002 0.00009 0.00000 0.00010 2.31588 R19 2.58194 0.00007 -0.00051 0.00024 -0.00028 2.58166 R20 1.91560 0.00003 0.00000 0.00006 0.00007 1.91567 R21 2.76262 -0.00004 0.00014 -0.00015 -0.00001 2.76261 R22 2.59860 -0.00004 0.00008 -0.00011 -0.00003 2.59857 R23 2.06856 -0.00000 0.00003 -0.00002 0.00002 2.06857 R24 2.91240 0.00003 -0.00009 -0.00003 -0.00012 2.91228 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-0.02094 -0.00003 -0.00018 -0.00070 -0.00087 -0.02181 D355 -0.00833 -0.00002 -0.00004 -0.00060 -0.00064 -0.00897 D356 3.11330 -0.00001 -0.00050 -0.00052 -0.00102 3.11229 D357 0.01374 0.00002 -0.00022 0.00096 0.00073 0.01448 D358 -3.13910 0.00003 -0.00048 0.00067 0.00019 -3.13892 D359 -3.10645 0.00001 0.00028 0.00087 0.00115 -3.10530 D360 0.02388 0.00002 0.00002 0.00059 0.00061 0.02449 D361 -0.80289 -0.00002 -0.00473 -0.00138 -0.00611 -0.80900 D362 1.28462 -0.00004 -0.00504 -0.00142 -0.00647 1.27815 D363 -2.89569 -0.00002 -0.00462 -0.00138 -0.00600 -2.90169 D364 2.31384 -0.00001 -0.00531 -0.00128 -0.00659 2.30725 D365 -1.88184 -0.00003 -0.00562 -0.00132 -0.00695 -1.88879 D366 0.22104 -0.00001 -0.00520 -0.00128 -0.00648 0.21456 D367 3.11201 -0.00001 -0.00000 -0.00049 -0.00049 3.11151 D368 -0.01555 -0.00001 0.00043 -0.00107 -0.00064 -0.01618 D369 -0.01905 -0.00001 0.00024 -0.00022 0.00001 -0.01903 D370 3.13658 -0.00002 0.00067 -0.00080 -0.00013 3.13645 D371 -1.12241 -0.00005 0.00039 0.00074 0.00113 -1.12128 D372 1.02227 -0.00000 0.00071 0.00069 0.00140 1.02367 D373 3.12216 -0.00003 0.00060 0.00083 0.00144 3.12360 D374 2.00605 -0.00005 0.00009 0.00040 0.00049 2.00655 D375 -2.13245 0.00001 0.00041 0.00036 0.00076 -2.13169 D376 -0.03256 -0.00002 0.00030 0.00050 0.00080 -0.03176 D377 1.14862 0.00003 -0.00047 0.00059 0.00012 1.14874 D378 -3.03900 0.00001 -0.00027 0.00034 0.00007 -3.03893 D379 -0.95281 0.00001 -0.00028 0.00040 0.00012 -0.95269 D380 -1.06135 -0.00000 -0.00075 0.00077 0.00002 -1.06134 D381 1.03421 -0.00002 -0.00056 0.00052 -0.00004 1.03418 D382 3.12041 -0.00002 -0.00057 0.00058 0.00001 3.12042 D383 3.10500 0.00001 -0.00065 0.00064 -0.00001 3.10499 D384 -1.08262 -0.00000 -0.00046 0.00039 -0.00007 -1.08269 D385 1.00358 -0.00001 -0.00046 0.00044 -0.00002 1.00356 D386 0.03046 -0.00000 -0.00077 0.00014 -0.00063 0.02983 D387 -3.13630 0.00000 -0.00009 0.00015 0.00006 -3.13624 D388 -3.10723 -0.00000 -0.00102 0.00024 -0.00078 -3.10801 D389 0.00919 -0.00000 -0.00034 0.00025 -0.00008 0.00910 D390 -0.01381 0.00001 -0.00031 0.00006 -0.00025 -0.01406 D391 3.13965 -0.00000 -0.00012 0.00013 0.00001 3.13966 D392 3.12385 0.00001 -0.00006 -0.00004 -0.00010 3.12375 D393 -0.00588 0.00000 0.00013 0.00003 0.00015 -0.00572 D394 3.10746 0.00000 0.00110 -0.00044 0.00066 3.10812 D395 -0.03663 0.00000 0.00110 -0.00012 0.00098 -0.03565 D396 -0.00922 0.00000 0.00043 -0.00045 -0.00003 -0.00925 D397 3.12987 0.00000 0.00043 -0.00013 0.00029 3.13017 D398 0.00523 0.00000 -0.00033 0.00044 0.00011 0.00534 D399 3.12744 -0.00001 -0.00004 0.00024 0.00020 3.12764 D400 -3.13374 -0.00000 -0.00033 0.00010 -0.00022 -3.13397 D401 -0.01153 -0.00001 -0.00004 -0.00010 -0.00013 -0.01167 D402 -1.08539 0.00000 0.00096 -0.00007 0.00089 -1.08450 D403 1.01074 0.00000 0.00099 -0.00005 0.00094 1.01168 D404 3.10752 0.00000 0.00097 -0.00007 0.00090 3.10842 D405 2.05315 0.00000 0.00096 0.00032 0.00128 2.05443 D406 -2.13391 0.00000 0.00099 0.00034 0.00133 -2.13258 D407 -0.03713 0.00000 0.00097 0.00032 0.00129 -0.03583 D408 -3.12951 -0.00001 0.00032 -0.00024 0.00008 -3.12942 D409 0.00024 -0.00000 0.00014 -0.00031 -0.00017 0.00007 D410 0.02986 -0.00001 0.00006 -0.00006 0.00000 0.02986 D411 -3.12358 0.00000 -0.00013 -0.00013 -0.00025 -3.12384 D412 -1.84751 -0.00003 0.00031 0.00034 0.00065 -1.84685 D413 0.30621 -0.00000 0.00083 -0.00006 0.00077 0.30699 D414 2.35233 0.00003 0.00074 0.00018 0.00091 2.35325 D415 1.27163 -0.00003 0.00064 0.00011 0.00076 1.27239 D416 -2.85783 -0.00001 0.00117 -0.00029 0.00087 -2.85696 D417 -0.81172 0.00002 0.00107 -0.00006 0.00102 -0.81070 D418 -2.21270 0.00009 -0.00154 0.00362 0.00208 -2.21062 D419 -0.15873 0.00006 -0.00189 0.00380 0.00191 -0.15682 D420 1.90448 0.00005 -0.00150 0.00334 0.00184 1.90632 D421 1.92066 0.00004 -0.00188 0.00385 0.00197 1.92263 D422 -2.30855 0.00001 -0.00223 0.00402 0.00179 -2.30676 D423 -0.24535 -0.00000 -0.00184 0.00356 0.00173 -0.24362 D424 -0.10290 0.00003 -0.00182 0.00388 0.00206 -0.10084 D425 1.95107 0.00001 -0.00218 0.00406 0.00188 1.95295 D426 -2.26891 -0.00000 -0.00179 0.00360 0.00181 -2.26709 D427 0.63490 -0.00001 -0.00130 -0.00045 -0.00176 0.63314 D428 -2.54208 0.00005 -0.00293 0.00117 -0.00177 -2.54385 D429 -1.46711 -0.00001 -0.00150 -0.00030 -0.00180 -1.46891 D430 1.63910 0.00006 -0.00313 0.00132 -0.00181 1.63729 D431 2.81770 -0.00003 -0.00094 -0.00044 -0.00138 2.81632 D432 -0.35929 0.00004 -0.00257 0.00118 -0.00139 -0.36067 D433 -0.59439 -0.00002 0.01256 -0.00231 0.01025 -0.58414 D434 1.48008 -0.00003 0.01337 -0.00264 0.01073 1.49080 D435 -2.73260 -0.00000 0.01173 -0.00206 0.00967 -2.72293 D436 2.55988 -0.00001 0.01359 -0.00255 0.01104 2.57092 D437 -1.64884 -0.00001 0.01440 -0.00289 0.01152 -1.63732 D438 0.42167 0.00002 0.01276 -0.00230 0.01046 0.43213 D439 -2.06000 -0.00003 -0.00721 -0.00326 -0.01047 -2.07047 D440 0.06094 -0.00002 -0.00708 -0.00316 -0.01023 0.05071 D441 2.18802 -0.00003 -0.00717 -0.00327 -0.01044 2.17759 D442 1.04921 -0.00004 -0.00641 -0.00378 -0.01019 1.03902 D443 -3.11303 -0.00003 -0.00627 -0.00367 -0.00995 -3.12298 D444 -0.98596 -0.00004 -0.00637 -0.00378 -0.01015 -0.99611 D445 -1.57254 0.00003 0.00499 0.00060 0.00559 -1.56695 D446 0.53016 0.00001 0.00468 0.00045 0.00513 0.53529 D447 2.64396 -0.00000 0.00509 0.00033 0.00543 2.64938 D448 1.55263 0.00003 0.00362 0.00074 0.00436 1.55700 D449 -2.62785 0.00001 0.00330 0.00060 0.00390 -2.62395 D450 -0.51406 0.00000 0.00372 0.00048 0.00420 -0.50986 Item Value Threshold Converged? Maximum Force 0.000359 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.033431 0.010000 NO RMS Displacement 0.003573 0.006667 YES Predicted change in Energy=-5.065407D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 05:20:28 2025, MaxMem= 4026531840 cpu: 7.1 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.454769 6.376159 18.188681 2 1 0 21.887171 5.443048 18.183526 3 6 0 21.312313 6.939877 19.534267 4 1 0 20.246941 7.046609 19.762651 5 6 0 21.963115 5.979387 20.576718 6 1 0 23.054727 6.044572 20.473809 7 1 0 21.703404 6.355053 21.570662 8 6 0 21.521939 4.562159 20.381881 9 7 0 22.017109 3.827498 19.313954 10 6 0 21.335776 2.689432 19.359389 11 1 0 21.489983 1.873081 18.670623 12 7 0 20.434563 2.614718 20.387614 13 6 0 20.559994 3.818944 21.035008 14 1 0 19.963858 4.065279 21.899201 15 6 0 21.913170 8.343649 19.686602 16 8 0 21.662844 9.045154 20.659798 17 7 0 13.085859 3.002834 26.349622 18 1 0 13.577639 2.897955 27.229847 19 6 0 13.912215 2.829147 25.156246 20 1 0 14.198385 3.802398 24.744991 21 6 0 15.167970 2.013280 25.520201 22 1 0 14.869600 1.054192 25.956732 23 1 0 15.742096 1.794424 24.615949 24 16 0 16.292426 2.827670 26.719172 25 6 0 13.189646 2.094650 24.009863 26 8 0 13.502118 2.363729 22.847067 27 7 0 12.218732 3.594395 20.085046 28 1 0 12.984830 4.214624 20.308553 29 6 0 12.336044 2.772730 18.894800 30 1 0 11.490720 2.975946 18.229548 31 6 0 13.669292 3.036200 18.170980 32 1 0 14.502122 2.729491 18.811024 33 1 0 13.691904 2.427928 17.263181 34 16 0 13.903169 4.817638 17.761745 35 6 0 12.256315 1.260966 19.192632 36 8 0 11.759056 0.492161 18.360749 37 7 0 12.819873 0.854028 20.352488 38 1 0 13.074307 1.533250 21.071527 39 6 0 12.845566 -0.561705 20.724637 40 1 0 12.978230 -1.130649 19.800467 41 6 0 13.999839 -0.894660 21.686805 42 1 0 13.875051 -0.330451 22.614189 43 1 0 13.896561 -1.956870 21.945139 44 6 0 15.360317 -0.646540 21.112459 45 7 0 15.904191 -1.468943 20.142565 46 6 0 17.097097 -0.949144 19.917561 47 1 0 17.813709 -1.364496 19.224728 48 7 0 17.396393 0.157729 20.693832 49 6 0 16.269768 0.345789 21.443359 50 1 0 16.171891 1.160564 22.142204 51 6 0 11.463185 -0.887316 21.326476 52 8 0 11.216752 -0.848491 22.536861 53 26 0 19.014500 1.256450 20.641948 54 6 0 20.752208 -1.046554 18.815529 55 6 0 20.292213 0.036628 23.508522 56 6 0 17.262239 3.640353 22.429127 57 6 0 17.691357 2.529498 17.741010 58 7 0 20.257047 -0.178382 21.066415 59 6 0 20.904790 -1.041047 20.191494 60 6 0 21.753158 -1.979462 20.914721 61 6 0 21.609237 -1.675396 22.243737 62 6 0 20.684664 -0.557032 22.322311 63 6 0 22.251791 -2.350210 23.416183 64 6 0 22.610798 -3.033380 20.277726 65 6 0 24.043054 -2.556179 19.907294 66 6 0 25.117128 -2.790618 20.996259 67 8 0 26.241597 -2.270808 20.770693 68 8 0 24.848702 -3.499276 22.005051 69 7 0 18.809239 1.751935 22.602849 70 6 0 19.418629 1.115110 23.644501 71 6 0 19.042069 1.704298 24.910132 72 6 0 18.178668 2.735148 24.611015 73 6 0 18.043689 2.747012 23.159376 74 6 0 19.535582 1.235116 26.248506 75 6 0 17.493150 3.690162 25.543939 76 6 0 18.446218 4.520054 26.416859 77 7 0 17.727752 2.815223 20.170330 78 6 0 17.118109 3.671300 21.043835 79 6 0 16.284181 4.620967 20.336672 80 6 0 16.414225 4.323195 18.998184 81 6 0 17.315900 3.177817 18.926982 82 6 0 15.448688 5.674709 21.005875 83 6 0 15.780730 4.981941 17.806806 84 6 0 16.093202 6.480266 17.661088 85 7 0 19.172781 0.803419 18.661294 86 6 0 18.533553 1.439919 17.616903 87 6 0 18.897237 0.820764 16.350280 88 6 0 19.772593 -0.188692 16.643535 89 6 0 19.924240 -0.173295 18.099006 90 6 0 18.378948 1.246242 15.008901 91 6 0 20.460582 -1.169701 15.743595 92 6 0 19.876654 -2.609941 15.815314 93 6 0 20.971491 -3.705865 16.111079 94 8 0 21.888617 -3.356519 16.900295 95 8 0 20.765115 -4.804397 15.549870 96 1 0 17.289280 1.127116 14.936694 97 1 0 18.601912 2.301073 14.796499 98 1 0 18.826849 0.647369 14.210335 99 1 0 14.886082 5.251285 21.848637 100 1 0 16.063179 6.493483 21.405393 101 1 0 14.727368 6.111368 20.310594 102 1 0 19.616317 0.142709 26.281175 103 1 0 20.532883 1.635951 26.479179 104 1 0 18.856119 1.535187 27.050450 105 1 0 22.540943 -1.625113 24.187724 106 1 0 21.565163 -3.068702 23.889158 107 1 0 23.154102 -2.886549 23.096490 108 1 0 19.156189 -2.686481 16.640975 109 1 0 19.333826 -2.868260 14.900680 110 1 0 15.737891 7.053952 18.521708 111 1 0 17.174418 6.634578 17.574824 112 1 0 15.616249 6.886170 16.760826 113 1 0 19.053257 3.887062 27.070188 114 1 0 19.126753 5.082427 25.768613 115 1 0 17.891360 5.231187 27.039748 116 1 0 24.365413 -3.099349 19.009900 117 1 0 24.052144 -1.495710 19.631209 118 1 0 20.424334 -0.804320 14.710027 119 1 0 21.516704 -1.243740 16.025071 120 1 0 22.720872 -3.877728 20.964453 121 1 0 22.132304 -3.400872 19.362378 122 1 0 17.273342 2.909530 16.815340 123 1 0 16.706425 4.388834 22.982607 124 1 0 20.714226 -0.377280 24.417160 125 1 0 21.295807 -1.798155 18.240444 126 1 0 16.130047 4.487492 16.898204 127 1 0 16.877722 4.387074 24.970330 128 6 0 20.466380 6.584972 17.259668 129 8 0 19.638938 7.489180 17.354720 130 6 0 20.463043 5.592986 16.105502 131 1 0 21.471234 5.262292 15.836218 132 1 0 19.894223 4.703572 16.404912 133 1 0 19.973948 6.046398 15.240442 134 7 0 22.797571 8.707878 18.711125 135 1 0 22.818860 8.171837 17.855241 136 1 0 23.119700 9.664730 18.706611 137 6 0 12.020133 3.871773 26.340173 138 8 0 11.569091 4.352103 25.309670 139 6 0 11.403625 4.166863 27.701768 140 1 0 10.360045 3.836072 27.694926 141 1 0 11.922546 3.683750 28.535649 142 1 0 11.401816 5.249835 27.859373 143 7 0 12.331245 1.122581 24.371759 144 1 0 11.919325 0.484755 23.681199 145 1 0 12.113264 0.993021 25.348583 146 6 0 11.020738 3.739825 20.729680 147 8 0 10.032384 3.083299 20.411871 148 6 0 11.012172 4.744553 21.869247 149 1 0 11.276964 4.256724 22.812931 150 1 0 11.719065 5.565742 21.707751 151 1 0 10.001907 5.148979 21.966661 152 7 0 10.521606 -1.190576 20.393677 153 1 0 10.716984 -0.882905 19.439808 154 1 0 9.559410 -1.153607 20.708119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243244 0.0160394 0.0153160 Leave Link 202 at Tue Apr 1 05:20:29 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18654.7106132084 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 05:20:29 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74621 LenP2D= 215282. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1309 1289 1295 1303 1309 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 05:20:32 2025, MaxMem= 4026531840 cpu: 62.5 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 05:20:32 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000322 0.001959 0.000400 Rot= 1.000000 -0.000008 -0.000006 0.000025 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92709483842 Leave Link 401 at Tue Apr 1 05:20:43 2025, MaxMem= 4026531840 cpu: 188.2 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80083956177 DIIS: error= 3.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80083956177 IErMin= 1 ErrMin= 3.18D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 7.34D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.09D-03 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 E= -4819.80098216150 Delta-E= -0.000142599725 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80098216150 IErMin= 2 ErrMin= 3.06D-05 ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 7.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-01 0.107D+01 Coeff: -0.699D-01 0.107D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=2.56D-03 DE=-1.43D-04 OVMax= 1.31D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 1.03D+00 E= -4819.80085246894 Delta-E= 0.000129692558 Rises=F Damp=F DIIS: error= 5.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80098216150 IErMin= 2 ErrMin= 3.06D-05 ErrMax= 5.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 1.34D-06 IDIUse=3 WtCom= 3.05D-01 WtEn= 6.95D-01 Coeff-Com: -0.719D-01 0.102D+01 0.530D-01 Coeff-En: 0.000D+00 0.971D+00 0.292D-01 Coeff: -0.219D-01 0.985D+00 0.365D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.80D-06 MaxDP=2.36D-03 DE= 1.30D-04 OVMax= 1.04D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.07D+00 2.20D-01 E= -4819.80098027593 Delta-E= -0.000127806987 Rises=F Damp=F DIIS: error= 6.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80098216150 IErMin= 2 ErrMin= 3.06D-05 ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-06 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-01 0.713D+00 0.655D-03 0.343D+00 Coeff: -0.567D-01 0.713D+00 0.655D-03 0.343D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=9.22D-04 DE=-1.28D-04 OVMax= 5.63D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.90D-06 CP: 1.00D+00 1.10D+00 -1.60D-01 -1.51D-01 E= -4819.80097500317 Delta-E= 0.000005272752 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80098216150 IErMin= 2 ErrMin= 3.06D-05 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-06 BMatP= 1.34D-06 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.432D-01 0.519D+00 0.397D-02 0.369D+00 0.152D+00 Coeff-En: 0.000D+00 0.543D-01 0.000D+00 0.594D+00 0.351D+00 Coeff: -0.216D-01 0.286D+00 0.198D-02 0.482D+00 0.252D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=8.14D-04 DE= 5.27D-06 OVMax= 5.56D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.10D+00 -2.55D-02 8.91D-01 -5.63D-01 E= -4819.80097776493 Delta-E= -0.000002761753 Rises=F Damp=F DIIS: error= 7.83D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80098216150 IErMin= 2 ErrMin= 3.06D-05 ErrMax= 7.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-06 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.208D+00 0.477D-01 0.269D+00 0.278D+00 0.216D+00 Coeff: -0.189D-01 0.208D+00 0.477D-01 0.269D+00 0.278D+00 0.216D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=6.57D-04 DE=-2.76D-06 OVMax= 3.30D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.04D-07 CP: 1.00D+00 1.09D+00 1.11D-01 3.64D-01 2.19D-01 CP: 1.93D-01 E= -4819.80098410864 Delta-E= -0.000006343707 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80098410864 IErMin= 7 ErrMin= 2.15D-05 ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-02 0.833D-01 0.297D-01 0.186D+00 0.223D+00 0.193D+00 Coeff-Com: 0.294D+00 Coeff: -0.835D-02 0.833D-01 0.297D-01 0.186D+00 0.223D+00 0.193D+00 Coeff: 0.294D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.66D-07 MaxDP=1.13D-04 DE=-6.34D-06 OVMax= 7.95D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 1.10D+00 5.13D-02 5.33D-01 1.28D-01 CP: 3.28D-01 2.73D-01 E= -4819.80098442865 Delta-E= -0.000000320011 Rises=F Damp=F DIIS: error= 9.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80098442865 IErMin= 8 ErrMin= 9.03D-06 ErrMax= 9.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-08 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-02 0.292D-01 0.197D-01 0.104D+00 0.147D+00 0.126D+00 Coeff-Com: 0.276D+00 0.302D+00 Coeff: -0.342D-02 0.292D-01 0.197D-01 0.104D+00 0.147D+00 0.126D+00 Coeff: 0.276D+00 0.302D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=5.59D-05 DE=-3.20D-07 OVMax= 3.99D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.10D+00 7.06D-02 4.29D-01 2.06D-01 CP: 3.06D-01 4.44D-01 3.04D-01 E= -4819.80098447348 Delta-E= -0.000000044831 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80098447348 IErMin= 9 ErrMin= 6.30D-06 ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 4.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03-0.448D-02 0.446D-02 0.354D-01 0.577D-01 0.490D-01 Coeff-Com: 0.164D+00 0.310D+00 0.385D+00 Coeff: -0.139D-03-0.448D-02 0.446D-02 0.354D-01 0.577D-01 0.490D-01 Coeff: 0.164D+00 0.310D+00 0.385D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=2.30D-05 DE=-4.48D-08 OVMax= 1.47D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.15D-08 CP: 1.00D+00 1.10D+00 6.24D-02 4.71D-01 1.80D-01 CP: 3.23D-01 4.40D-01 5.39D-01 5.47D-01 E= -4819.80098449038 Delta-E= -0.000000016898 Rises=F Damp=F DIIS: error= 7.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80098449038 IErMin=10 ErrMin= 7.35D-07 ErrMax= 7.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-10 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-03-0.935D-02-0.703D-03 0.470D-02 0.135D-01 0.893D-02 Coeff-Com: 0.725D-01 0.166D+00 0.272D+00 0.472D+00 Coeff: 0.571D-03-0.935D-02-0.703D-03 0.470D-02 0.135D-01 0.893D-02 Coeff: 0.725D-01 0.166D+00 0.272D+00 0.472D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=5.47D-06 DE=-1.69D-08 OVMax= 2.63D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 1.10D+00 6.24D-02 4.72D-01 1.85D-01 CP: 3.24D-01 4.53D-01 5.77D-01 7.31D-01 8.32D-01 E= -4819.80098449018 Delta-E= 0.000000000196 Rises=F Damp=F DIIS: error= 7.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4819.80098449038 IErMin=11 ErrMin= 7.14D-07 ErrMax= 7.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 8.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-03-0.613D-02-0.930D-03-0.317D-02 0.861D-03-0.276D-02 Coeff-Com: 0.294D-01 0.674D-01 0.122D+00 0.363D+00 0.430D+00 Coeff: 0.447D-03-0.613D-02-0.930D-03-0.317D-02 0.861D-03-0.276D-02 Coeff: 0.294D-01 0.674D-01 0.122D+00 0.363D+00 0.430D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=4.46D-06 DE= 1.96D-10 OVMax= 1.13D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.10D+00 6.32D-02 4.69D-01 1.87D-01 CP: 3.26D-01 4.63D-01 5.96D-01 7.97D-01 1.11D+00 CP: 8.57D-01 E= -4819.80098449191 Delta-E= -0.000000001735 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80098449191 IErMin=12 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-11 BMatP= 4.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-04-0.161D-03-0.462D-03-0.496D-02-0.548D-02-0.760D-02 Coeff-Com: -0.822D-02-0.266D-01-0.495D-01 0.775D-01 0.295D+00 0.730D+00 Coeff: 0.689D-04-0.161D-03-0.462D-03-0.496D-02-0.548D-02-0.760D-02 Coeff: -0.822D-02-0.266D-01-0.495D-01 0.775D-01 0.295D+00 0.730D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=6.54D-06 DE=-1.74D-09 OVMax= 1.69D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.04D-09 CP: 1.00D+00 1.10D+00 6.27D-02 4.71D-01 1.87D-01 CP: 3.30D-01 4.71D-01 6.46D-01 8.75D-01 1.37D+00 CP: 1.24D+00 1.15D+00 E= -4819.80098449240 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80098449240 IErMin=13 ErrMin= 2.73D-07 ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-11 BMatP= 6.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.312D-02 0.339D-03-0.350D-02-0.527D-02-0.618D-02 Coeff-Com: -0.214D-01-0.621D-01-0.116D+00-0.108D+00 0.458D-01 0.691D+00 Coeff-Com: 0.583D+00 Coeff: -0.167D-03 0.312D-02 0.339D-03-0.350D-02-0.527D-02-0.618D-02 Coeff: -0.214D-01-0.621D-01-0.116D+00-0.108D+00 0.458D-01 0.691D+00 Coeff: 0.583D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=5.56D-06 DE=-4.84D-10 OVMax= 1.58D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 8.27D-09 CP: 1.00D+00 1.10D+00 6.30D-02 4.73D-01 1.88D-01 CP: 3.31D-01 4.80D-01 6.76D-01 9.56D-01 1.60D+00 CP: 1.55D+00 1.74D+00 9.01D-01 E= -4819.80098449231 Delta-E= 0.000000000084 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4819.80098449240 IErMin=14 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 6.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.283D-02 0.674D-03-0.134D-02-0.204D-02-0.232D-02 Coeff-Com: -0.148D-01-0.431D-01-0.807D-01-0.123D+00-0.907D-01 0.298D+00 Coeff-Com: 0.535D+00 0.521D+00 Coeff: -0.176D-03 0.283D-02 0.674D-03-0.134D-02-0.204D-02-0.232D-02 Coeff: -0.148D-01-0.431D-01-0.807D-01-0.123D+00-0.907D-01 0.298D+00 Coeff: 0.535D+00 0.521D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=3.92D-06 DE= 8.37D-11 OVMax= 1.04D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 4.29D-09 CP: 1.00D+00 1.10D+00 6.31D-02 4.73D-01 1.88D-01 CP: 3.33D-01 4.85D-01 6.97D-01 9.94D-01 1.77D+00 CP: 1.71D+00 2.08D+00 1.44D+00 9.29D-01 E= -4819.80098449123 Delta-E= 0.000000001084 Rises=F Damp=F DIIS: error= 5.65D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4819.80098449240 IErMin=15 ErrMin= 5.65D-08 ErrMax= 5.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-12 BMatP= 2.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-04 0.924D-03 0.503D-03 0.220D-03 0.883D-03 0.966D-03 Coeff-Com: -0.337D-02-0.834D-02-0.123D-01-0.565D-01-0.100D+00-0.744D-01 Coeff-Com: 0.179D+00 0.416D+00 0.657D+00 Coeff: -0.688D-04 0.924D-03 0.503D-03 0.220D-03 0.883D-03 0.966D-03 Coeff: -0.337D-02-0.834D-02-0.123D-01-0.565D-01-0.100D+00-0.744D-01 Coeff: 0.179D+00 0.416D+00 0.657D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=3.37D-06 DE= 1.08D-09 OVMax= 8.50D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.66D-09 CP: 1.00D+00 1.10D+00 6.32D-02 4.73D-01 1.89D-01 CP: 3.33D-01 4.89D-01 7.10D-01 1.02D+00 1.87D+00 CP: 1.85D+00 2.36D+00 1.76D+00 1.43D+00 1.12D+00 E= -4819.80098449256 Delta-E= -0.000000001324 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80098449256 IErMin=15 ErrMin= 5.65D-08 ErrMax= 6.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 6.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-04-0.381D-03 0.196D-03 0.490D-03 0.162D-02 0.170D-02 Coeff-Com: 0.242D-02 0.990D-02 0.239D-01 0.685D-03-0.411D-01-0.171D+00 Coeff-Com: -0.590D-01 0.116D+00 0.519D+00 0.596D+00 Coeff: 0.146D-04-0.381D-03 0.196D-03 0.490D-03 0.162D-02 0.170D-02 Coeff: 0.242D-02 0.990D-02 0.239D-01 0.685D-03-0.411D-01-0.171D+00 Coeff: -0.590D-01 0.116D+00 0.519D+00 0.596D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.95D-09 MaxDP=2.03D-06 DE=-1.32D-09 OVMax= 4.49D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.61D-09 CP: 1.00D+00 1.10D+00 6.31D-02 4.73D-01 1.89D-01 CP: 3.33D-01 4.90D-01 7.18D-01 1.03D+00 1.92D+00 CP: 1.91D+00 2.52D+00 2.00D+00 1.69D+00 1.59D+00 CP: 1.09D+00 E= -4819.80098449232 Delta-E= 0.000000000233 Rises=F Damp=F DIIS: error= 6.35D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4819.80098449256 IErMin=15 ErrMin= 5.65D-08 ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 2.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-04-0.580D-03 0.330D-04 0.201D-03 0.896D-03 0.102D-02 Coeff-Com: 0.234D-02 0.933D-02 0.227D-01 0.166D-01 0.756D-02-0.935D-01 Coeff-Com: -0.971D-01-0.692D-01 0.145D+00 0.413D+00 0.642D+00 Coeff: 0.336D-04-0.580D-03 0.330D-04 0.201D-03 0.896D-03 0.102D-02 Coeff: 0.234D-02 0.933D-02 0.227D-01 0.166D-01 0.756D-02-0.935D-01 Coeff: -0.971D-01-0.692D-01 0.145D+00 0.413D+00 0.642D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.30D-09 MaxDP=1.18D-06 DE= 2.33D-10 OVMax= 2.38D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 9.53D-10 CP: 1.00D+00 1.10D+00 6.31D-02 4.74D-01 1.89D-01 CP: 3.33D-01 4.91D-01 7.19D-01 1.03D+00 1.93D+00 CP: 1.93D+00 2.60D+00 2.15D+00 1.88D+00 1.88D+00 CP: 1.52D+00 1.17D+00 E= -4819.80098449350 Delta-E= -0.000000001182 Rises=F Damp=F DIIS: error= 3.15D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.80098449350 IErMin=18 ErrMin= 3.15D-08 ErrMax= 3.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-13 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-04-0.267D-03-0.199D-04-0.107D-03 0.108D-04 0.128D-03 Coeff-Com: 0.301D-03 0.270D-02 0.769D-02 0.992D-02 0.248D-01 0.148D-02 Coeff-Com: -0.450D-01-0.107D+00-0.111D+00 0.558D-01 0.467D+00 0.693D+00 Coeff: 0.191D-04-0.267D-03-0.199D-04-0.107D-03 0.108D-04 0.128D-03 Coeff: 0.301D-03 0.270D-02 0.769D-02 0.992D-02 0.248D-01 0.148D-02 Coeff: -0.450D-01-0.107D+00-0.111D+00 0.558D-01 0.467D+00 0.693D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.58D-09 MaxDP=9.05D-07 DE=-1.18D-09 OVMax= 1.63D-06 SCF Done: E(RB3LYP) = -4819.80098449 A.U. after 18 cycles NFock= 18 Conv=0.26D-08 -V/T= 2.0168 KE= 4.740365771045D+03 PE=-4.867755659671D+04 EE= 2.046267922796D+04 Leave Link 502 at Tue Apr 1 05:27:28 2025, MaxMem= 4026531840 cpu: 7284.5 elap: 405.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 05:27:29 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74621 LenP2D= 215282. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 05:27:29 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 05:27:29 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 05:28:48 2025, MaxMem= 4026531840 cpu: 1414.3 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61377075D+01 1.66207246D+00-7.28046924D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000696 -0.000057373 0.000113064 2 1 -0.000017854 0.000069750 -0.000015359 3 6 0.000019650 0.000003652 0.000009571 4 1 0.000000612 -0.000004730 -0.000022616 5 6 -0.000050398 0.000006095 0.000009611 6 1 0.000021790 -0.000007550 -0.000000773 7 1 0.000007348 0.000014727 -0.000017901 8 6 0.000000006 0.000017269 -0.000073694 9 7 -0.000082450 0.000062276 -0.000023728 10 6 0.000127556 -0.000116861 0.000086290 11 1 0.000003497 0.000005874 -0.000007655 12 7 -0.000055237 0.000040906 0.000022764 13 6 0.000046199 0.000004400 0.000024394 14 1 0.000014942 -0.000008815 0.000006967 15 6 -0.000037683 -0.000016523 0.000106935 16 8 -0.000029870 -0.000020232 -0.000028583 17 7 0.000017598 0.000063599 -0.000058247 18 1 0.000011400 -0.000014821 0.000014815 19 6 0.000004119 0.000001624 0.000048695 20 1 0.000005526 0.000007270 0.000022810 21 6 -0.000000738 -0.000013689 0.000010725 22 1 -0.000014281 0.000011703 0.000022857 23 1 -0.000022524 -0.000002592 0.000001884 24 16 0.000024559 -0.000028881 -0.000003422 25 6 -0.000178931 0.000020115 0.000035224 26 8 0.000045523 -0.000018200 -0.000060079 27 7 -0.000007705 -0.000132015 0.000090148 28 1 -0.000012771 0.000082363 -0.000060716 29 6 0.000086880 0.000031376 -0.000066996 30 1 -0.000006476 -0.000010283 -0.000019191 31 6 -0.000021351 -0.000018969 0.000006395 32 1 -0.000003885 -0.000006400 0.000013073 33 1 0.000003706 0.000014193 -0.000000822 34 16 0.000006687 0.000013419 -0.000009903 35 6 -0.000166290 -0.000045180 0.000116600 36 8 0.000034905 -0.000012007 -0.000031480 37 7 0.000026273 0.000004677 -0.000053540 38 1 0.000010375 -0.000009360 0.000027077 39 6 0.000003915 -0.000019305 -0.000006070 40 1 -0.000015358 0.000042258 0.000006300 41 6 0.000016187 0.000012027 0.000042249 42 1 -0.000005118 0.000019578 0.000013347 43 1 0.000004866 0.000004794 -0.000012697 44 6 -0.000010571 -0.000075445 0.000023952 45 7 -0.000032875 0.000052423 -0.000017134 46 6 0.000091144 -0.000068918 0.000030833 47 1 -0.000008719 0.000008525 -0.000000218 48 7 -0.000073752 0.000064023 -0.000055125 49 6 0.000047629 -0.000002091 -0.000025731 50 1 -0.000016524 -0.000000736 -0.000010625 51 6 0.000011017 0.000146384 -0.000036935 52 8 -0.000006597 -0.000107747 -0.000027148 53 26 -0.000068541 0.000053179 -0.000050960 54 6 -0.000026822 0.000042735 -0.000036790 55 6 0.000033142 -0.000021785 -0.000004356 56 6 0.000028378 -0.000001979 0.000008849 57 6 -0.000012426 0.000014820 -0.000025610 58 7 0.000006034 -0.000035963 -0.000114563 59 6 -0.000061837 -0.000058628 0.000067565 60 6 -0.000027448 -0.000028275 -0.000017926 61 6 0.000040126 0.000022484 -0.000023017 62 6 0.000072588 0.000018019 0.000049114 63 6 0.000034925 0.000053230 0.000002877 64 6 0.000029705 0.000115689 0.000024115 65 6 0.000037507 -0.000042805 -0.000037277 66 6 -0.000138677 -0.000024630 -0.000077112 67 8 0.000113246 0.000040712 0.000023644 68 8 -0.000009133 0.000013000 0.000002158 69 7 0.000053564 -0.000093328 0.000031676 70 6 -0.000045338 0.000022910 -0.000013619 71 6 0.000013074 -0.000019002 0.000014587 72 6 0.000006337 0.000036906 -0.000027566 73 6 -0.000084037 0.000023520 0.000025058 74 6 0.000009053 0.000007044 -0.000006445 75 6 0.000083586 0.000033270 -0.000004643 76 6 -0.000031086 -0.000012818 -0.000008554 77 7 0.000107229 -0.000007875 0.000012269 78 6 -0.000050354 -0.000051886 -0.000023381 79 6 0.000044969 0.000048691 0.000030032 80 6 -0.000058418 -0.000049505 0.000013244 81 6 -0.000021977 0.000037959 -0.000014105 82 6 -0.000020254 -0.000010196 -0.000003715 83 6 0.000033119 -0.000012813 -0.000004367 84 6 -0.000022790 0.000019915 -0.000004957 85 7 -0.000096856 0.000093809 -0.000010538 86 6 0.000039512 -0.000085675 0.000028514 87 6 -0.000007708 0.000048752 0.000049919 88 6 0.000013708 -0.000012582 -0.000092955 89 6 0.000099370 -0.000079212 0.000058295 90 6 0.000010933 -0.000008049 -0.000030188 91 6 0.000010208 0.000072919 0.000006225 92 6 0.000167073 -0.000266041 0.000062262 93 6 -0.000217520 0.000520288 0.000212153 94 8 -0.000024225 -0.000149774 -0.000118149 95 8 0.000107021 -0.000234523 -0.000094880 96 1 0.000002637 0.000001758 -0.000001299 97 1 -0.000001007 -0.000002895 0.000005868 98 1 -0.000005974 -0.000000553 0.000009853 99 1 0.000000211 -0.000018129 -0.000005951 100 1 -0.000009270 -0.000005174 0.000017527 101 1 0.000022248 0.000023814 -0.000009266 102 1 0.000002994 0.000002780 -0.000001204 103 1 -0.000007453 0.000007000 0.000004307 104 1 -0.000009660 -0.000004240 0.000000711 105 1 -0.000010914 -0.000031900 -0.000015994 106 1 -0.000019873 -0.000037243 -0.000007970 107 1 -0.000006810 0.000004866 0.000014822 108 1 -0.000051893 0.000030229 -0.000011064 109 1 -0.000004837 0.000029525 -0.000007881 110 1 0.000006062 -0.000007819 0.000005786 111 1 0.000007491 -0.000015397 -0.000000026 112 1 0.000007564 0.000008120 0.000005403 113 1 0.000000737 -0.000001496 -0.000001375 114 1 0.000011942 0.000002419 0.000004165 115 1 -0.000000478 -0.000007295 -0.000006019 116 1 -0.000006329 -0.000005757 0.000021200 117 1 -0.000016227 0.000011287 0.000048047 118 1 -0.000007923 -0.000000952 -0.000005862 119 1 -0.000020792 0.000024044 -0.000009351 120 1 -0.000033669 -0.000045988 0.000017738 121 1 0.000012382 -0.000029265 0.000011740 122 1 0.000014382 -0.000007257 0.000002883 123 1 0.000002642 0.000011960 0.000002368 124 1 0.000000331 0.000011379 -0.000001072 125 1 -0.000003045 0.000006391 0.000008524 126 1 -0.000008093 0.000006638 0.000016800 127 1 -0.000015220 0.000010163 -0.000003655 128 6 -0.000029631 -0.000024564 -0.000032005 129 8 0.000019121 0.000007309 -0.000012361 130 6 -0.000096054 -0.000022867 -0.000009021 131 1 0.000011654 0.000027137 -0.000016346 132 1 0.000044333 0.000006625 0.000010952 133 1 0.000022151 -0.000004780 -0.000019233 134 7 0.000137032 -0.000032665 0.000021607 135 1 -0.000039209 0.000018342 -0.000054895 136 1 -0.000004723 0.000035452 -0.000024634 137 6 0.000004549 -0.000005598 0.000023598 138 8 -0.000027588 -0.000030530 -0.000018436 139 6 -0.000020840 -0.000042742 -0.000005691 140 1 0.000000526 0.000042892 -0.000018136 141 1 -0.000002609 -0.000009321 -0.000011268 142 1 0.000032607 0.000013520 0.000028724 143 7 0.000106910 -0.000029807 0.000046039 144 1 -0.000018631 0.000027842 -0.000074743 145 1 0.000015789 0.000038220 0.000011503 146 6 -0.000016030 -0.000140126 0.000079745 147 8 0.000022554 0.000110168 -0.000032064 148 6 -0.000044800 -0.000037405 0.000009902 149 1 0.000034966 -0.000017547 -0.000001095 150 1 0.000000150 0.000047568 -0.000013475 151 1 -0.000002325 0.000029272 -0.000018350 152 7 0.000015512 -0.000019598 -0.000047290 153 1 -0.000007324 0.000006336 0.000038528 154 1 0.000004148 -0.000003228 -0.000008385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520288 RMS 0.000053648 Leave Link 716 at Tue Apr 1 05:28:48 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244148 RMS 0.000037537 Search for a local minimum. Step number 36 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37537D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 DE= -4.50D-06 DEPred=-5.07D-06 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 1.1382D+00 1.4786D-01 Trust test= 8.88D-01 RLast= 4.93D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 1 0 0 -1 ITU= 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00045 0.00061 0.00189 0.00251 0.00257 Eigenvalues --- 0.00268 0.00288 0.00316 0.00331 0.00385 Eigenvalues --- 0.00423 0.00453 0.00481 0.00483 0.00550 Eigenvalues --- 0.00563 0.00646 0.00661 0.00700 0.00717 Eigenvalues --- 0.00767 0.00785 0.00789 0.00812 0.00904 Eigenvalues --- 0.00927 0.00973 0.00995 0.01065 0.01086 Eigenvalues --- 0.01136 0.01229 0.01233 0.01293 0.01297 Eigenvalues --- 0.01329 0.01358 0.01368 0.01381 0.01408 Eigenvalues --- 0.01414 0.01422 0.01441 0.01491 0.01502 Eigenvalues --- 0.01523 0.01541 0.01586 0.01606 0.01608 Eigenvalues --- 0.01657 0.01682 0.01709 0.01764 0.01773 Eigenvalues --- 0.01830 0.01877 0.01894 0.01908 0.01914 Eigenvalues --- 0.01946 0.01954 0.01965 0.01981 0.01995 Eigenvalues --- 0.02016 0.02025 0.02061 0.02070 0.02076 Eigenvalues --- 0.02091 0.02104 0.02125 0.02144 0.02171 Eigenvalues --- 0.02191 0.02194 0.02210 0.02217 0.02231 Eigenvalues --- 0.02254 0.02325 0.02352 0.02377 0.02437 Eigenvalues --- 0.02535 0.02594 0.02617 0.02728 0.02862 Eigenvalues --- 0.02981 0.03088 0.03149 0.03332 0.03380 Eigenvalues --- 0.03662 0.03856 0.03902 0.03947 0.04128 Eigenvalues --- 0.04199 0.04449 0.04464 0.04593 0.04613 Eigenvalues --- 0.04752 0.04784 0.04839 0.04987 0.04996 Eigenvalues --- 0.05055 0.05127 0.05182 0.05325 0.05365 Eigenvalues --- 0.05409 0.05420 0.05434 0.05448 0.05527 Eigenvalues --- 0.05592 0.05655 0.05661 0.05714 0.05743 Eigenvalues --- 0.05831 0.05961 0.06002 0.06040 0.06207 Eigenvalues --- 0.06280 0.06381 0.06626 0.06691 0.06844 Eigenvalues --- 0.06884 0.06918 0.06981 0.07084 0.07105 Eigenvalues --- 0.07108 0.07163 0.07195 0.07200 0.07208 Eigenvalues --- 0.07230 0.07315 0.07386 0.07424 0.07525 Eigenvalues --- 0.07548 0.07593 0.08008 0.08591 0.09225 Eigenvalues --- 0.09461 0.09494 0.09548 0.09591 0.09650 Eigenvalues --- 0.09762 0.09916 0.10368 0.11158 0.11267 Eigenvalues --- 0.11526 0.11727 0.12096 0.12429 0.12977 Eigenvalues --- 0.13001 0.13017 0.13273 0.13347 0.13460 Eigenvalues --- 0.14002 0.14114 0.14286 0.14544 0.15257 Eigenvalues --- 0.15675 0.15717 0.15764 0.15842 0.15897 Eigenvalues --- 0.15920 0.15967 0.15979 0.15982 0.15984 Eigenvalues --- 0.15993 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16007 0.16010 0.16015 0.16021 0.16028 Eigenvalues --- 0.16035 0.16051 0.16061 0.16078 0.16110 Eigenvalues --- 0.16136 0.16171 0.16316 0.16439 0.16711 Eigenvalues --- 0.17107 0.17226 0.17530 0.17735 0.18096 Eigenvalues --- 0.18271 0.18974 0.19126 0.19230 0.19392 Eigenvalues --- 0.19507 0.19961 0.20048 0.20213 0.20711 Eigenvalues --- 0.21007 0.21201 0.21572 0.21841 0.21954 Eigenvalues --- 0.22022 0.22346 0.22726 0.22786 0.22884 Eigenvalues --- 0.23046 0.23199 0.23282 0.23386 0.23532 Eigenvalues --- 0.23678 0.23728 0.23779 0.23811 0.23844 Eigenvalues --- 0.23893 0.23915 0.24129 0.24238 0.24452 Eigenvalues --- 0.24563 0.24623 0.24712 0.24791 0.24851 Eigenvalues --- 0.24898 0.24906 0.24946 0.24965 0.24972 Eigenvalues --- 0.24983 0.24987 0.24994 0.24995 0.24998 Eigenvalues --- 0.25004 0.25009 0.25021 0.25033 0.25078 Eigenvalues --- 0.25123 0.25154 0.25271 0.25429 0.25646 Eigenvalues --- 0.26090 0.26245 0.26372 0.26529 0.26726 Eigenvalues --- 0.26960 0.27583 0.27866 0.27923 0.28313 Eigenvalues --- 0.28414 0.28631 0.28712 0.28745 0.29151 Eigenvalues --- 0.29613 0.29669 0.30316 0.30547 0.30585 Eigenvalues --- 0.31048 0.31264 0.31495 0.31783 0.32281 Eigenvalues --- 0.32348 0.32452 0.32484 0.32552 0.32794 Eigenvalues --- 0.32858 0.32974 0.33128 0.33368 0.33873 Eigenvalues --- 0.33898 0.33907 0.33910 0.33936 0.33946 Eigenvalues --- 0.33973 0.33983 0.33991 0.34004 0.34020 Eigenvalues --- 0.34056 0.34065 0.34132 0.34134 0.34140 Eigenvalues --- 0.34181 0.34191 0.34194 0.34197 0.34211 Eigenvalues --- 0.34221 0.34233 0.34269 0.34279 0.34288 Eigenvalues --- 0.34313 0.34323 0.34329 0.34346 0.34378 Eigenvalues --- 0.34394 0.34410 0.34425 0.34431 0.34447 Eigenvalues --- 0.34464 0.34477 0.34485 0.34493 0.34506 Eigenvalues --- 0.34511 0.34528 0.34535 0.34561 0.34580 Eigenvalues --- 0.34620 0.34632 0.34681 0.34753 0.34877 Eigenvalues --- 0.35032 0.35516 0.35578 0.35653 0.35733 Eigenvalues --- 0.35765 0.36065 0.36121 0.36128 0.36276 Eigenvalues --- 0.36364 0.36514 0.36690 0.37473 0.37735 Eigenvalues --- 0.38503 0.38743 0.38851 0.39200 0.39603 Eigenvalues --- 0.39784 0.40626 0.41798 0.42094 0.42589 Eigenvalues --- 0.42962 0.43219 0.43849 0.44644 0.44772 Eigenvalues --- 0.45136 0.45212 0.45264 0.45301 0.45456 Eigenvalues --- 0.45515 0.45638 0.45958 0.45994 0.46048 Eigenvalues --- 0.46168 0.46532 0.47254 0.47400 0.47779 Eigenvalues --- 0.48448 0.48547 0.48734 0.48950 0.49026 Eigenvalues --- 0.49179 0.50194 0.50485 0.50594 0.50965 Eigenvalues --- 0.51378 0.51617 0.52309 0.52400 0.53210 Eigenvalues --- 0.53311 0.54224 0.56318 0.58477 0.60708 Eigenvalues --- 0.62022 0.62673 0.76864 0.79281 0.81294 Eigenvalues --- 0.81968 0.90087 0.91081 0.91638 0.92308 Eigenvalues --- 0.93012 0.93575 0.93751 1.00280 1.41935 Eigenvalues --- 4.07364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-9.98976130D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.50D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2303065799D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.74D-06 Info= 0 Equed=N FErr= 1.84D-12 BErr= 1.02D-16 DidBck=F Rises=F RFO-DIIS coefs: 2.30265 -0.75114 -0.55077 -0.13736 0.03496 RFO-DIIS coefs: 0.03661 -0.03975 0.15243 -0.03707 -0.01056 Iteration 1 RMS(Cart)= 0.00461133 RMS(Int)= 0.00001795 Iteration 2 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 ITry= 1 IFail=0 DXMaxC= 5.22D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94348 -0.00007 -0.00005 -0.00013 -0.00018 1.94329 R2 2.77003 -0.00002 0.00007 -0.00011 -0.00005 2.76998 R3 2.59353 0.00007 -0.00089 0.00032 -0.00057 2.59296 R4 2.06886 -0.00001 0.00003 -0.00003 -0.00000 2.06885 R5 2.94748 -0.00003 -0.00047 0.00005 -0.00042 2.94706 R6 2.89986 -0.00000 -0.00020 0.00009 -0.00011 2.89975 R7 2.07565 0.00002 0.00001 0.00004 0.00004 2.07570 R8 2.06707 -0.00001 0.00006 -0.00005 0.00001 2.06708 R9 2.82900 -0.00001 -0.00001 -0.00003 -0.00003 2.82897 R10 2.62215 -0.00002 0.00025 -0.00014 0.00010 2.62226 R11 2.60774 -0.00001 -0.00001 0.00002 0.00001 2.60775 R12 2.50805 0.00003 0.00002 -0.00000 0.00002 2.50808 R13 2.03934 0.00000 0.00003 0.00000 0.00003 2.03937 R14 2.58762 0.00002 -0.00007 0.00011 0.00003 2.58766 R15 2.59451 0.00000 -0.00000 -0.00002 -0.00002 2.59449 R16 3.74441 0.00002 -0.00010 0.00001 -0.00009 3.74431 R17 2.03783 -0.00000 0.00006 -0.00003 0.00003 2.03786 R18 2.31588 -0.00003 0.00013 -0.00007 0.00006 2.31595 R19 2.58166 0.00011 -0.00017 0.00006 -0.00011 2.58155 R20 1.91567 0.00002 0.00009 0.00002 0.00011 1.91578 R21 2.76261 -0.00004 -0.00007 -0.00004 -0.00011 2.76250 R22 2.59857 -0.00001 -0.00009 0.00006 -0.00003 2.59855 R23 2.06857 -0.00000 0.00002 -0.00001 0.00001 2.06858 R24 2.91228 0.00004 -0.00032 0.00030 -0.00002 2.91226 R25 2.91275 0.00003 -0.00011 0.00027 0.00016 2.91291 R26 2.06960 0.00000 -0.00005 0.00001 -0.00003 2.06957 R27 2.06594 -0.00001 0.00002 -0.00001 0.00001 2.06595 R28 3.46659 -0.00002 0.00000 0.00017 0.00017 3.46676 R29 3.56893 0.00001 -0.00013 0.00006 -0.00007 3.56886 R30 2.33145 0.00006 -0.00008 0.00009 0.00001 2.33146 R31 2.54429 -0.00010 0.00004 -0.00002 0.00002 2.54430 R32 1.90998 0.00003 0.00006 0.00003 0.00009 1.91007 R33 2.74211 0.00001 0.00040 -0.00011 0.00029 2.74240 R34 2.58547 0.00002 0.00009 -0.00004 0.00006 2.58553 R35 2.06874 0.00001 0.00002 0.00003 0.00005 2.06879 R36 2.90974 0.00002 -0.00021 -0.00003 -0.00024 2.90950 R37 2.91563 0.00001 0.00015 -0.00015 -0.00000 2.91562 R38 2.06779 0.00001 -0.00000 0.00000 0.00000 2.06779 R39 2.06543 -0.00001 0.00005 -0.00003 0.00002 2.06546 R40 3.48228 0.00006 0.00000 -0.00002 -0.00002 3.48226 R41 3.56265 0.00004 -0.00019 0.00005 -0.00013 3.56252 R42 2.33774 0.00001 -0.00029 0.00012 -0.00017 2.33756 R43 2.55530 -0.00004 0.00040 -0.00017 0.00023 2.55553 R44 1.93002 0.00002 0.00001 0.00002 0.00004 1.93005 R45 2.76666 -0.00006 -0.00033 0.00006 -0.00026 2.76640 R46 2.06611 -0.00003 0.00000 -0.00005 -0.00005 2.06606 R47 2.90857 0.00004 0.00016 -0.00008 0.00008 2.90865 R48 2.91484 -0.00005 0.00020 -0.00017 0.00003 2.91487 R49 2.06486 0.00002 0.00004 0.00003 0.00008 2.06494 R50 2.07500 -0.00001 -0.00004 -0.00002 -0.00006 2.07494 R51 2.82976 -0.00001 0.00000 -0.00005 -0.00005 2.82971 R52 2.61359 -0.00003 -0.00001 0.00003 0.00001 2.61361 R53 2.61938 0.00005 0.00030 -0.00017 0.00013 2.61950 R54 2.49547 -0.00002 -0.00003 0.00005 0.00002 2.49549 R55 2.04061 -0.00001 0.00001 -0.00002 -0.00001 2.04060 R56 2.61667 -0.00000 0.00012 0.00005 0.00016 2.61683 R57 2.58170 0.00000 -0.00034 0.00000 -0.00034 2.58136 R58 3.69737 0.00000 0.00026 -0.00034 -0.00008 3.69730 R59 2.03690 -0.00001 -0.00004 -0.00000 -0.00005 2.03685 R60 2.33538 -0.00003 0.00004 -0.00001 0.00003 2.33540 R61 2.56937 0.00001 -0.00018 0.00006 -0.00012 2.56925 R62 3.67543 0.00003 0.00078 -0.00020 0.00058 3.67601 R63 3.84166 0.00003 -0.00001 -0.00000 -0.00002 3.84165 R64 3.92223 -0.00005 -0.00121 0.00026 -0.00095 3.92127 R65 3.85119 -0.00003 0.00024 -0.00010 0.00014 3.85132 R66 2.61616 0.00000 0.00004 -0.00001 0.00003 2.61618 R67 2.64664 -0.00004 -0.00000 -0.00006 -0.00007 2.64657 R68 2.06242 -0.00001 0.00011 -0.00002 0.00009 2.06251 R69 2.61408 0.00000 0.00000 0.00006 0.00006 2.61414 R70 2.63531 0.00003 0.00004 -0.00003 0.00002 2.63533 R71 2.04845 -0.00001 0.00001 -0.00001 -0.00000 2.04844 R72 2.63343 -0.00004 -0.00010 -0.00003 -0.00013 2.63330 R73 2.63260 -0.00001 0.00006 -0.00013 -0.00008 2.63252 R74 2.04884 0.00001 0.00004 0.00000 0.00004 2.04888 R75 2.65088 0.00003 -0.00001 0.00004 0.00003 2.65091 R76 2.61294 0.00002 -0.00001 0.00006 0.00005 2.61299 R77 2.04931 -0.00001 0.00001 -0.00001 -0.00001 2.04930 R78 2.62478 -0.00005 -0.00022 0.00000 -0.00022 2.62457 R79 2.60721 0.00006 -0.00001 0.00008 0.00007 2.60728 R80 2.75369 -0.00000 0.00028 -0.00011 0.00017 2.75387 R81 2.59068 -0.00003 0.00000 -0.00001 -0.00001 2.59067 R82 2.83588 -0.00004 -0.00005 -0.00011 -0.00016 2.83572 R83 2.74612 -0.00001 -0.00018 0.00003 -0.00015 2.74597 R84 2.83010 -0.00000 -0.00004 0.00002 -0.00002 2.83008 R85 2.07410 -0.00003 -0.00005 -0.00003 -0.00009 2.07401 R86 2.07990 0.00003 0.00008 0.00002 0.00010 2.08000 R87 2.07356 -0.00001 0.00006 -0.00004 0.00002 2.07358 R88 2.93747 -0.00002 -0.00005 0.00015 0.00009 2.93757 R89 2.06719 0.00004 -0.00002 0.00010 0.00008 2.06726 R90 2.07170 -0.00001 -0.00002 -0.00001 -0.00003 2.07168 R91 2.92416 -0.00006 0.00032 -0.00028 0.00005 2.92421 R92 2.07377 -0.00002 0.00008 -0.00011 -0.00004 2.07373 R93 2.07087 -0.00000 0.00004 -0.00001 0.00003 2.07090 R94 2.37949 0.00011 -0.00004 0.00015 0.00011 2.37960 R95 2.38428 -0.00000 -0.00028 0.00008 -0.00020 2.38408 R96 2.57859 -0.00003 -0.00006 0.00004 -0.00002 2.57857 R97 2.59517 0.00007 0.00002 -0.00004 -0.00002 2.59515 R98 2.73244 0.00001 -0.00001 0.00008 0.00007 2.73251 R99 2.60315 0.00002 -0.00003 0.00004 0.00000 2.60315 R100 2.83769 -0.00001 0.00003 -0.00003 0.00000 2.83769 R101 2.75512 -0.00002 0.00002 -0.00019 -0.00017 2.75496 R102 2.83606 0.00002 -0.00000 -0.00006 -0.00006 2.83600 R103 2.07090 -0.00000 -0.00003 0.00000 -0.00003 2.07087 R104 2.07740 -0.00000 0.00001 -0.00001 0.00000 2.07740 R105 2.06562 0.00001 0.00003 -0.00000 0.00003 2.06566 R106 2.90247 -0.00003 -0.00000 -0.00004 -0.00005 2.90242 R107 2.06445 0.00002 0.00003 0.00002 0.00005 2.06450 R108 2.06665 0.00000 -0.00003 0.00001 -0.00002 2.06663 R109 2.06976 0.00001 -0.00002 0.00002 -0.00000 2.06976 R110 2.07144 -0.00001 0.00002 -0.00002 -0.00001 2.07144 R111 2.58246 0.00001 0.00004 -0.00002 0.00002 2.58248 R112 2.56823 0.00002 0.00007 0.00000 0.00007 2.56830 R113 2.73677 -0.00003 -0.00007 -0.00006 -0.00013 2.73663 R114 2.60284 -0.00000 -0.00001 -0.00004 -0.00005 2.60279 R115 2.83852 -0.00000 0.00002 -0.00004 -0.00002 2.83851 R116 2.75795 -0.00001 0.00000 0.00010 0.00010 2.75805 R117 2.83751 -0.00003 0.00010 -0.00003 0.00007 2.83758 R118 2.07531 0.00000 0.00019 -0.00002 0.00016 2.07548 R119 2.07664 -0.00000 -0.00008 0.00002 -0.00006 2.07658 R120 2.06525 0.00000 -0.00018 0.00002 -0.00016 2.06509 R121 2.90542 0.00000 0.00004 -0.00001 0.00003 2.90545 R122 2.06323 -0.00002 0.00003 -0.00004 -0.00001 2.06322 R123 2.06666 -0.00000 0.00003 -0.00001 0.00002 2.06668 R124 2.07033 0.00001 -0.00002 0.00000 -0.00001 2.07032 R125 2.07243 -0.00000 0.00004 -0.00003 0.00001 2.07244 R126 2.60789 -0.00005 -0.00000 -0.00005 -0.00005 2.60784 R127 2.55975 0.00005 0.00014 0.00003 0.00017 2.55991 R128 2.75145 -0.00001 -0.00002 -0.00006 -0.00007 2.75138 R129 2.58502 0.00000 -0.00009 0.00005 -0.00004 2.58498 R130 2.83393 0.00001 -0.00004 0.00004 -0.00000 2.83392 R131 2.76548 0.00003 0.00010 0.00008 0.00018 2.76567 R132 2.83182 -0.00006 0.00003 -0.00004 -0.00001 2.83181 R133 2.07593 -0.00000 0.00001 -0.00002 -0.00000 2.07593 R134 2.07655 -0.00000 0.00002 -0.00001 0.00000 2.07655 R135 2.06748 -0.00001 0.00003 -0.00003 -0.00000 2.06747 R136 2.93997 0.00008 -0.00040 0.00051 0.00012 2.94009 R137 2.07275 0.00001 0.00002 0.00001 0.00003 2.07277 R138 2.07018 -0.00002 0.00003 -0.00008 -0.00005 2.07013 R139 2.98026 -0.00019 -0.00166 0.00034 -0.00132 2.97894 R140 2.07581 0.00002 0.00014 0.00001 0.00015 2.07596 R141 2.06832 0.00000 -0.00001 -0.00001 -0.00002 2.06830 R142 2.37987 -0.00013 0.00012 -0.00015 -0.00002 2.37985 R143 2.36353 0.00023 0.00064 -0.00010 0.00054 2.36407 R144 2.32312 -0.00001 0.00036 -0.00013 0.00023 2.32335 R145 2.87595 0.00002 0.00007 0.00002 0.00009 2.87605 R146 2.06864 0.00001 -0.00004 0.00001 -0.00003 2.06861 R147 2.07376 -0.00003 -0.00001 -0.00003 -0.00004 2.07372 R148 2.06415 0.00000 0.00010 -0.00003 0.00007 2.06422 R149 1.90884 0.00004 -0.00002 0.00002 -0.00000 1.90883 R150 1.90792 0.00003 -0.00002 0.00003 0.00000 1.90793 R151 2.31142 0.00001 0.00002 0.00001 0.00003 2.31144 R152 2.87903 -0.00001 0.00000 -0.00003 -0.00003 2.87900 R153 2.06882 -0.00001 -0.00013 -0.00003 -0.00015 2.06867 R154 2.06839 -0.00001 -0.00001 -0.00001 -0.00002 2.06837 R155 2.06808 0.00002 0.00013 0.00003 0.00017 2.06825 R156 1.93950 0.00004 0.00005 0.00003 0.00007 1.93958 R157 1.90711 0.00000 -0.00000 0.00000 0.00000 1.90711 R158 2.32127 -0.00007 0.00000 -0.00004 -0.00004 2.32123 R159 2.87099 -0.00000 -0.00011 0.00004 -0.00007 2.87092 R160 2.06891 0.00002 0.00020 -0.00008 0.00012 2.06904 R161 2.07020 0.00004 -0.00007 0.00011 0.00005 2.07025 R162 2.06464 0.00001 -0.00010 0.00006 -0.00005 2.06459 R163 1.92965 -0.00004 -0.00012 0.00001 -0.00011 1.92954 R164 1.91419 -0.00001 -0.00004 0.00001 -0.00003 1.91416 A1 1.97619 -0.00000 0.00004 0.00013 0.00016 1.97636 A2 2.02355 -0.00004 0.00073 -0.00013 0.00060 2.02415 A3 2.08619 0.00006 0.00053 0.00011 0.00063 2.08682 A4 1.90029 -0.00002 -0.00036 0.00031 -0.00005 1.90024 A5 1.91362 0.00002 -0.00013 -0.00025 -0.00038 1.91324 A6 1.98764 0.00003 0.00021 0.00001 0.00022 1.98786 A7 1.90355 0.00002 0.00001 0.00015 0.00015 1.90370 A8 1.84538 0.00001 -0.00027 0.00028 0.00001 1.84538 A9 1.91092 -0.00006 0.00052 -0.00045 0.00007 1.91099 A10 1.89179 -0.00001 0.00034 -0.00033 0.00000 1.89180 A11 1.87209 -0.00003 0.00004 0.00005 0.00010 1.87218 A12 1.95306 0.00004 -0.00046 0.00022 -0.00024 1.95282 A13 1.87624 0.00000 -0.00006 0.00004 -0.00002 1.87622 A14 1.91439 -0.00002 -0.00040 0.00004 -0.00036 1.91403 A15 1.95349 -0.00000 0.00057 -0.00005 0.00052 1.95400 A16 2.09004 0.00005 -0.00026 0.00016 -0.00009 2.08995 A17 2.28325 -0.00005 0.00007 -0.00008 -0.00001 2.28325 A18 1.90484 -0.00000 -0.00003 0.00004 0.00001 1.90485 A19 1.81776 0.00001 -0.00006 0.00002 -0.00004 1.81771 A20 2.15730 0.00000 0.00002 -0.00000 0.00001 2.15731 A21 1.99365 -0.00002 0.00003 -0.00001 0.00002 1.99367 A22 2.13179 0.00002 -0.00004 0.00003 -0.00001 2.13178 A23 1.81944 -0.00000 0.00005 -0.00005 0.00001 1.81945 A24 2.22115 0.00001 -0.00033 0.00013 -0.00020 2.22095 A25 2.22207 -0.00001 -0.00008 0.00003 -0.00004 2.22202 A26 1.88904 0.00001 0.00000 0.00001 0.00001 1.88905 A27 2.26740 -0.00001 0.00006 -0.00002 0.00004 2.26745 A28 2.12673 -0.00001 -0.00005 0.00001 -0.00005 2.12668 A29 2.12056 -0.00004 -0.00049 0.00011 -0.00038 2.12018 A30 2.01140 0.00002 0.00047 -0.00018 0.00030 2.01170 A31 2.14915 0.00002 0.00004 0.00003 0.00006 2.14921 A32 2.00678 -0.00001 -0.00034 -0.00008 -0.00041 2.00636 A33 2.03456 0.00000 0.00015 -0.00012 0.00004 2.03460 A34 2.10313 0.00001 -0.00020 0.00014 -0.00006 2.10308 A35 1.92712 -0.00000 0.00014 -0.00008 0.00006 1.92718 A36 1.90785 -0.00001 0.00022 -0.00016 0.00006 1.90790 A37 1.98096 0.00000 -0.00001 -0.00003 -0.00004 1.98092 A38 1.92453 -0.00002 0.00029 -0.00008 0.00021 1.92473 A39 1.84088 -0.00001 -0.00010 0.00013 0.00003 1.84091 A40 1.88111 0.00005 -0.00057 0.00025 -0.00032 1.88079 A41 1.91320 0.00007 0.00031 -0.00037 -0.00006 1.91314 A42 1.91618 0.00001 -0.00015 0.00010 -0.00005 1.91613 A43 2.00292 -0.00020 -0.00004 0.00039 0.00035 2.00327 A44 1.87281 -0.00001 -0.00002 0.00012 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Maximum Force 0.000244 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.052155 0.010000 NO RMS Displacement 0.004612 0.006667 YES Predicted change in Energy=-4.852974D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 05:28:49 2025, MaxMem= 4026531840 cpu: 7.3 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.450806 6.372771 18.189624 2 1 0 21.883500 5.439894 18.185788 3 6 0 21.308791 6.938867 19.534230 4 1 0 20.243471 7.044823 19.763211 5 6 0 21.961456 5.980793 20.577405 6 1 0 23.052932 6.047146 20.473567 7 1 0 21.702077 6.357473 21.571057 8 6 0 21.522276 4.562747 20.384152 9 7 0 22.019061 3.827463 19.317335 10 6 0 21.338840 2.688746 19.363468 11 1 0 21.494225 1.871889 18.675539 12 7 0 20.436275 2.614539 20.390566 13 6 0 20.560194 3.819437 21.036978 14 1 0 19.963604 4.065747 21.900886 15 6 0 21.908220 8.343483 19.683786 16 8 0 21.657534 9.046032 20.656177 17 7 0 13.086006 3.006553 26.348284 18 1 0 13.577854 2.902803 27.228672 19 6 0 13.912630 2.830618 25.155493 20 1 0 14.200783 3.803061 24.743699 21 6 0 15.166520 2.012349 25.520438 22 1 0 14.865908 1.054170 25.957380 23 1 0 15.740556 1.791845 24.616523 24 16 0 16.292290 2.824328 26.719950 25 6 0 13.189274 2.096546 24.009220 26 8 0 13.501346 2.365414 22.846262 27 7 0 12.215916 3.593329 20.083281 28 1 0 12.978806 4.218402 20.304478 29 6 0 12.335920 2.772068 18.892835 30 1 0 11.491657 2.974423 18.225929 31 6 0 13.670345 3.036878 18.171950 32 1 0 14.501949 2.729819 18.813420 33 1 0 13.695169 2.429677 17.263477 34 16 0 13.903855 4.818955 17.765342 35 6 0 12.256926 1.260306 19.190854 36 8 0 11.760866 0.490934 18.358916 37 7 0 12.821039 0.853967 20.350796 38 1 0 13.074032 1.533409 21.070163 39 6 0 12.846790 -0.561529 20.723293 40 1 0 12.979524 -1.130607 19.799250 41 6 0 14.000678 -0.894486 21.685990 42 1 0 13.875386 -0.330138 22.613269 43 1 0 13.897346 -1.956678 21.944244 44 6 0 15.361412 -0.646602 21.112219 45 7 0 15.906268 -1.469878 20.143605 46 6 0 17.099196 -0.949968 19.918903 47 1 0 17.816426 -1.365636 19.226912 48 7 0 17.397298 0.158211 20.693921 49 6 0 16.270221 0.346668 21.442337 50 1 0 16.171466 1.162113 22.140237 51 6 0 11.464223 -0.887130 21.324743 52 8 0 11.217552 -0.849057 22.535119 53 26 0 19.015574 1.256656 20.643008 54 6 0 20.751312 -1.047502 18.816139 55 6 0 20.295657 0.037414 23.509185 56 6 0 17.261999 3.638254 22.431044 57 6 0 17.694625 2.532323 17.742068 58 7 0 20.258188 -0.178632 21.067142 59 6 0 20.904599 -1.041930 20.192040 60 6 0 21.753856 -1.979992 20.914867 61 6 0 21.612105 -1.674543 22.243791 62 6 0 20.687641 -0.556223 22.322770 63 6 0 22.256656 -2.348289 23.415742 64 6 0 22.610289 -3.034560 20.277524 65 6 0 24.042077 -2.558062 19.904182 66 6 0 25.118823 -2.795703 20.989845 67 8 0 26.244934 -2.281633 20.759059 68 8 0 24.850855 -3.500513 22.001316 69 7 0 18.810005 1.750742 22.604219 70 6 0 19.420614 1.114668 23.645602 71 6 0 19.043683 1.703328 24.911410 72 6 0 18.179175 2.733330 24.612562 73 6 0 18.043722 2.745065 23.161054 74 6 0 19.537672 1.234561 26.249753 75 6 0 17.493083 3.687801 25.545568 76 6 0 18.445522 4.517732 26.419094 77 7 0 17.729542 2.815432 20.171664 78 6 0 17.118576 3.669997 21.045738 79 6 0 16.284185 4.619714 20.339333 80 6 0 16.415150 4.323619 19.000591 81 6 0 17.317995 3.179150 18.928500 82 6 0 15.446495 5.670691 21.010114 83 6 0 15.781378 4.983070 17.809706 84 6 0 16.094148 6.481400 17.664508 85 7 0 19.174344 0.804671 18.662079 86 6 0 18.536518 1.442506 17.617679 87 6 0 18.900348 0.823844 16.350900 88 6 0 19.773982 -0.187114 16.644010 89 6 0 19.924876 -0.172807 18.099668 90 6 0 18.383942 1.251054 15.009348 91 6 0 20.461167 -1.168516 15.743890 92 6 0 19.874473 -2.607834 15.812854 93 6 0 20.965139 -3.705609 16.113397 94 8 0 21.880322 -3.358970 16.906034 95 8 0 20.758504 -4.803892 15.551160 96 1 0 17.294032 1.134690 14.936314 97 1 0 18.609688 2.305392 14.797426 98 1 0 18.830888 0.651266 14.210937 99 1 0 14.876943 5.242183 21.845724 100 1 0 16.060192 6.484705 21.420348 101 1 0 14.731179 6.114297 20.313160 102 1 0 19.621110 0.142354 26.281782 103 1 0 20.533789 1.637784 26.481380 104 1 0 18.856927 1.532391 27.051469 105 1 0 22.546053 -1.622673 24.186639 106 1 0 21.571284 -3.067338 23.889816 107 1 0 23.158894 -2.884182 23.095068 108 1 0 19.149484 -2.683087 16.634768 109 1 0 19.335412 -2.865013 14.895686 110 1 0 15.740039 7.054735 18.525867 111 1 0 17.175338 6.635271 17.577220 112 1 0 15.616355 6.888002 16.764999 113 1 0 19.052351 3.884871 27.072726 114 1 0 19.126240 5.080296 25.771208 115 1 0 17.890163 5.228685 27.041738 116 1 0 24.361604 -3.099142 19.004540 117 1 0 24.051187 -1.496836 19.630956 118 1 0 20.426954 -0.801799 14.710710 119 1 0 21.516738 -1.245067 16.026656 120 1 0 22.720990 -3.878302 20.964961 121 1 0 22.130488 -3.402875 19.363208 122 1 0 17.277493 2.913367 16.816421 123 1 0 16.705404 4.386109 22.984621 124 1 0 20.718818 -0.375809 24.417598 125 1 0 21.293835 -1.799854 18.240932 126 1 0 16.130197 4.488936 16.900749 127 1 0 16.877619 4.384703 24.971933 128 6 0 20.463799 6.581270 17.259518 129 8 0 19.636261 7.485690 17.353281 130 6 0 20.459806 5.587552 16.106780 131 1 0 21.467326 5.252038 15.841031 132 1 0 19.885985 4.701239 16.405760 133 1 0 19.975380 6.041807 15.239491 134 7 0 22.791830 8.707237 18.707497 135 1 0 22.814117 8.169790 17.852523 136 1 0 23.113427 9.664262 18.701629 137 6 0 12.021232 3.876618 26.337320 138 8 0 11.571092 4.356161 25.306040 139 6 0 11.406909 4.176952 27.698740 140 1 0 10.358052 3.863671 27.688347 141 1 0 11.916252 3.682399 28.531801 142 1 0 11.422768 5.259269 27.860623 143 7 0 12.331393 1.124097 24.371356 144 1 0 11.919458 0.486502 23.680532 145 1 0 12.112809 0.995093 25.348119 146 6 0 11.017351 3.735051 20.727745 147 8 0 10.030962 3.075813 20.409527 148 6 0 11.005041 4.741508 21.865700 149 1 0 11.276680 4.257009 22.809230 150 1 0 11.705612 5.567454 21.700777 151 1 0 9.992252 5.138847 21.965759 152 7 0 10.523141 -1.190795 20.391663 153 1 0 10.718730 -0.883732 19.437703 154 1 0 9.560766 -1.154487 20.705584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243296 0.0160401 0.0153177 Leave Link 202 at Tue Apr 1 05:28:49 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18655.5811374635 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 05:28:49 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74630 LenP2D= 215298. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1283 1289 1297 1303 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 05:28:52 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 05:28:52 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.001866 0.000635 0.001621 Rot= 1.000000 -0.000008 -0.000025 0.000007 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92710997448 Leave Link 401 at Tue Apr 1 05:29:03 2025, MaxMem= 4026531840 cpu: 187.2 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80076187981 DIIS: error= 4.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80076187981 IErMin= 1 ErrMin= 4.48D-04 ErrMax= 4.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 1.16D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.97D-03 OVMax= 2.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 E= -4819.80098737876 Delta-E= -0.000225498949 Rises=F Damp=F DIIS: error= 5.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80098737876 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 5.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-01 0.107D+01 Coeff: -0.707D-01 0.107D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=4.36D-04 DE=-2.25D-04 OVMax= 2.43D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.57D-06 CP: 1.00D+00 1.08D+00 E= -4819.80098124200 Delta-E= 0.000006136761 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80098737876 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-06 BMatP= 1.91D-06 IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 Coeff-Com: -0.614D-01 0.820D+00 0.241D+00 Coeff-En: 0.000D+00 0.782D+00 0.218D+00 Coeff: -0.303D-01 0.800D+00 0.230D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.70D-06 MaxDP=2.29D-03 DE= 6.14D-06 OVMax= 1.14D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 7.08D-06 CP: 1.00D+00 1.08D+00 -8.58D-01 E= -4819.80092014903 Delta-E= 0.000061092964 Rises=F Damp=F DIIS: error= 3.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80098737876 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 3.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-05 BMatP= 1.91D-06 IDIUse=3 WtCom= 3.42D-01 WtEn= 6.58D-01 EnCoef did 7 forward-backward iterations Coeff-Com: -0.535D-01 0.677D+00 0.306D+00 0.703D-01 Coeff-En: 0.000D+00 0.606D+00 0.324D+00 0.707D-01 Coeff: -0.183D-01 0.630D+00 0.318D+00 0.706D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.23D-06 MaxDP=2.09D-03 DE= 6.11D-05 OVMax= 8.15D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.60D-06 CP: 1.00D+00 1.09D+00 -1.73D-02 1.47D-01 E= -4819.80098648101 Delta-E= -0.000066331981 Rises=F Damp=F DIIS: error= 9.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80098737876 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 9.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-01 0.494D+00 0.300D+00 0.733D-01 0.173D+00 Coeff: -0.404D-01 0.494D+00 0.300D+00 0.733D-01 0.173D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=7.10D-04 DE=-6.63D-05 OVMax= 4.61D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.10D+00 4.71D-01 -5.09D-02 -3.21D-01 E= -4819.80098765933 Delta-E= -0.000001178316 Rises=F Damp=F DIIS: error= 5.62D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4819.80098765933 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 5.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-06 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.188D+00 0.204D+00 0.661D-01 0.288D+00 0.270D+00 Coeff: -0.171D-01 0.188D+00 0.204D+00 0.661D-01 0.288D+00 0.270D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=4.64D-04 DE=-1.18D-06 OVMax= 2.24D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.14D-07 CP: 1.00D+00 1.10D+00 2.12D-01 1.61D-01 1.62D-02 CP: 4.75D-01 E= -4819.80099031078 Delta-E= -0.000002651454 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80099031078 IErMin= 7 ErrMin= 2.15D-05 ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-07 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-02 0.883D-01 0.141D+00 0.367D-01 0.255D+00 0.229D+00 Coeff-Com: 0.259D+00 Coeff: -0.883D-02 0.883D-01 0.141D+00 0.367D-01 0.255D+00 0.229D+00 Coeff: 0.259D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.78D-04 DE=-2.65D-06 OVMax= 1.04D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.16D-07 CP: 1.00D+00 1.10D+00 3.23D-01 6.59D-02 2.99D-01 CP: 4.07D-01 3.19D-01 E= -4819.80099064806 Delta-E= -0.000000337277 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80099064806 IErMin= 8 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 3.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-02 0.207D-01 0.672D-01 0.240D-01 0.139D+00 0.131D+00 Coeff-Com: 0.265D+00 0.355D+00 Coeff: -0.272D-02 0.207D-01 0.672D-01 0.240D-01 0.139D+00 0.131D+00 Coeff: 0.265D+00 0.355D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.03D-07 MaxDP=6.92D-05 DE=-3.37D-07 OVMax= 5.10D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.10D+00 2.59D-01 1.11D-01 2.26D-01 CP: 4.77D-01 4.87D-01 5.85D-01 E= -4819.80099080862 Delta-E= -0.000000160559 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80099080862 IErMin= 9 ErrMin= 3.27D-06 ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-09 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.928D-02 0.196D-01 0.844D-02 0.474D-01 0.481D-01 Coeff-Com: 0.169D+00 0.312D+00 0.405D+00 Coeff: 0.272D-03-0.928D-02 0.196D-01 0.844D-02 0.474D-01 0.481D-01 Coeff: 0.169D+00 0.312D+00 0.405D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=2.61D-05 DE=-1.61D-07 OVMax= 1.26D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 9.31D-08 CP: 1.00D+00 1.10D+00 2.76D-01 1.02D-01 2.39D-01 CP: 4.93D-01 5.35D-01 7.92D-01 6.51D-01 E= -4819.80099082145 Delta-E= -0.000000012835 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80099082145 IErMin=10 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 9.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-03-0.129D-01-0.992D-03 0.733D-03-0.275D-02 0.439D-03 Coeff-Com: 0.696D-01 0.143D+00 0.330D+00 0.472D+00 Coeff: 0.926D-03-0.129D-01-0.992D-03 0.733D-03-0.275D-02 0.439D-03 Coeff: 0.696D-01 0.143D+00 0.330D+00 0.472D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.90D-08 MaxDP=1.61D-05 DE=-1.28D-08 OVMax= 6.53D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.92D-08 CP: 1.00D+00 1.10D+00 2.69D-01 1.08D-01 2.34D-01 CP: 5.14D-01 5.83D-01 8.78D-01 9.55D-01 9.92D-01 E= -4819.80099082383 Delta-E= -0.000000002376 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80099082383 IErMin=11 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-03-0.737D-02-0.633D-02-0.377D-02-0.207D-01-0.199D-01 Coeff-Com: -0.213D-02-0.383D-02 0.124D+00 0.397D+00 0.542D+00 Coeff: 0.682D-03-0.737D-02-0.633D-02-0.377D-02-0.207D-01-0.199D-01 Coeff: -0.213D-02-0.383D-02 0.124D+00 0.397D+00 0.542D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.22D-08 MaxDP=1.53D-05 DE=-2.38D-09 OVMax= 5.25D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 1.10D+00 2.70D-01 1.05D-01 2.40D-01 CP: 5.31D-01 6.18D-01 9.74D-01 1.10D+00 1.36D+00 CP: 8.00D-01 E= -4819.80099082704 Delta-E= -0.000000003209 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80099082704 IErMin=12 ErrMin= 5.35D-07 ErrMax= 5.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-04 0.240D-02-0.376D-02-0.406D-02-0.193D-01-0.210D-01 Coeff-Com: -0.461D-01-0.109D+00-0.101D+00 0.538D-01 0.473D+00 0.776D+00 Coeff: -0.182D-04 0.240D-02-0.376D-02-0.406D-02-0.193D-01-0.210D-01 Coeff: -0.461D-01-0.109D+00-0.101D+00 0.538D-01 0.473D+00 0.776D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.63D-08 MaxDP=1.93D-05 DE=-3.21D-09 OVMax= 7.23D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.10D+00 2.67D-01 1.07D-01 2.43D-01 CP: 5.51D-01 6.67D-01 1.11D+00 1.31D+00 1.76D+00 CP: 1.29D+00 9.95D-01 E= -4819.80099082904 Delta-E= -0.000000002008 Rises=F Damp=F DIIS: error= 5.65D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80099082904 IErMin=12 ErrMin= 5.35D-07 ErrMax= 5.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03 0.476D-02-0.485D-03-0.294D-02-0.975D-02-0.112D-01 Coeff-Com: -0.384D-01-0.973D-01-0.127D+00-0.998D-01 0.203D+00 0.680D+00 Coeff-Com: 0.499D+00 Coeff: -0.251D-03 0.476D-02-0.485D-03-0.294D-02-0.975D-02-0.112D-01 Coeff: -0.384D-01-0.973D-01-0.127D+00-0.998D-01 0.203D+00 0.680D+00 Coeff: 0.499D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=9.95D-06 DE=-2.01D-09 OVMax= 3.41D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.10D+00 2.67D-01 1.06D-01 2.44D-01 CP: 5.62D-01 6.94D-01 1.16D+00 1.42D+00 1.97D+00 CP: 1.46D+00 1.44D+00 7.41D-01 E= -4819.80099082868 Delta-E= 0.000000000364 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4819.80099082904 IErMin=14 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-11 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.317D-02 0.799D-03-0.166D-02-0.289D-02-0.349D-02 Coeff-Com: -0.188D-01-0.499D-01-0.705D-01-0.917D-01 0.463D-01 0.350D+00 Coeff-Com: 0.395D+00 0.444D+00 Coeff: -0.193D-03 0.317D-02 0.799D-03-0.166D-02-0.289D-02-0.349D-02 Coeff: -0.188D-01-0.499D-01-0.705D-01-0.917D-01 0.463D-01 0.350D+00 Coeff: 0.395D+00 0.444D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=3.00D-06 DE= 3.64D-10 OVMax= 1.10D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 5.98D-09 CP: 1.00D+00 1.10D+00 2.67D-01 1.06D-01 2.43D-01 CP: 5.66D-01 6.98D-01 1.18D+00 1.44D+00 2.05D+00 CP: 1.51D+00 1.54D+00 9.90D-01 8.52D-01 E= -4819.80099082913 Delta-E= -0.000000000447 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80099082913 IErMin=15 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 8.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-04 0.102D-02 0.777D-03-0.755D-03 0.737D-03-0.306D-04 Coeff-Com: -0.391D-02-0.112D-01-0.149D-01-0.451D-01-0.176D-01 0.719D-01 Coeff-Com: 0.160D+00 0.318D+00 0.541D+00 Coeff: -0.718D-04 0.102D-02 0.777D-03-0.755D-03 0.737D-03-0.306D-04 Coeff: -0.391D-02-0.112D-01-0.149D-01-0.451D-01-0.176D-01 0.719D-01 Coeff: 0.160D+00 0.318D+00 0.541D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.29D-09 MaxDP=2.27D-06 DE=-4.47D-10 OVMax= 5.38D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.64D-09 CP: 1.00D+00 1.10D+00 2.67D-01 1.06D-01 2.43D-01 CP: 5.67D-01 7.01D-01 1.18D+00 1.46D+00 2.08D+00 CP: 1.55D+00 1.65D+00 1.09D+00 1.18D+00 9.82D-01 E= -4819.80099082968 Delta-E= -0.000000000549 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80099082968 IErMin=16 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 3.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.976D-05-0.316D-03 0.447D-03-0.218D-03 0.201D-02 0.104D-02 Coeff-Com: 0.357D-02 0.864D-02 0.153D-01-0.846D-02-0.301D-01-0.733D-01 Coeff-Com: -0.575D-02 0.945D-01 0.476D+00 0.517D+00 Coeff: 0.976D-05-0.316D-03 0.447D-03-0.218D-03 0.201D-02 0.104D-02 Coeff: 0.357D-02 0.864D-02 0.153D-01-0.846D-02-0.301D-01-0.733D-01 Coeff: -0.575D-02 0.945D-01 0.476D+00 0.517D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.87D-09 MaxDP=1.98D-06 DE=-5.49D-10 OVMax= 3.70D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.24D-09 CP: 1.00D+00 1.10D+00 2.67D-01 1.06D-01 2.44D-01 CP: 5.67D-01 7.03D-01 1.19D+00 1.46D+00 2.10D+00 CP: 1.56D+00 1.72D+00 1.20D+00 1.36D+00 1.42D+00 CP: 1.00D+00 E= -4819.80099082911 Delta-E= 0.000000000564 Rises=F Damp=F DIIS: error= 7.24D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4819.80099082968 IErMin=17 ErrMin= 7.24D-08 ErrMax= 7.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-12 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-04-0.675D-03 0.884D-04-0.267D-04 0.134D-02 0.764D-03 Coeff-Com: 0.432D-02 0.109D-01 0.196D-01 0.104D-01-0.124D-01-0.873D-01 Coeff-Com: -0.614D-01-0.635D-01 0.161D+00 0.378D+00 0.638D+00 Coeff: 0.381D-04-0.675D-03 0.884D-04-0.267D-04 0.134D-02 0.764D-03 Coeff: 0.432D-02 0.109D-01 0.196D-01 0.104D-01-0.124D-01-0.873D-01 Coeff: -0.614D-01-0.635D-01 0.161D+00 0.378D+00 0.638D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.82D-09 MaxDP=1.52D-06 DE= 5.64D-10 OVMax= 3.76D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.51D-09 CP: 1.00D+00 1.10D+00 2.67D-01 1.06D-01 2.44D-01 CP: 5.68D-01 7.04D-01 1.19D+00 1.46D+00 2.11D+00 CP: 1.57D+00 1.78D+00 1.30D+00 1.56D+00 1.74D+00 CP: 1.50D+00 1.26D+00 E= -4819.80099082841 Delta-E= 0.000000000702 Rises=F Damp=F DIIS: error= 6.27D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -4819.80099082968 IErMin=18 ErrMin= 6.27D-08 ErrMax= 6.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 5.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-04-0.417D-03-0.109D-03-0.319D-04 0.313D-03 0.283D-04 Coeff-Com: 0.182D-02 0.461D-02 0.920D-02 0.118D-01 0.551D-02-0.398D-01 Coeff-Com: -0.451D-01-0.112D+00-0.108D+00 0.383D-01 0.571D+00 0.664D+00 Coeff: 0.278D-04-0.417D-03-0.109D-03-0.319D-04 0.313D-03 0.283D-04 Coeff: 0.182D-02 0.461D-02 0.920D-02 0.118D-01 0.551D-02-0.398D-01 Coeff: -0.451D-01-0.112D+00-0.108D+00 0.383D-01 0.571D+00 0.664D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=1.77D-06 DE= 7.02D-10 OVMax= 3.50D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.13D-09 CP: 1.00D+00 1.10D+00 2.67D-01 1.06D-01 2.44D-01 CP: 5.68D-01 7.04D-01 1.19D+00 1.46D+00 2.12D+00 CP: 1.58D+00 1.82D+00 1.38D+00 1.75D+00 2.07D+00 CP: 1.88D+00 2.02D+00 1.09D+00 E= -4819.80099083015 Delta-E= -0.000000001739 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80099083015 IErMin=19 ErrMin= 2.86D-08 ErrMax= 2.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 3.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-06 0.929D-04-0.178D-03-0.692D-04-0.675D-03-0.725D-03 Coeff-Com: -0.142D-02-0.412D-02-0.595D-02 0.511D-02 0.173D-01 0.285D-01 Coeff-Com: 0.502D-02-0.776D-01-0.267D+00-0.283D+00 0.101D+00 0.721D+00 Coeff-Com: 0.763D+00 Coeff: -0.150D-06 0.929D-04-0.178D-03-0.692D-04-0.675D-03-0.725D-03 Coeff: -0.142D-02-0.412D-02-0.595D-02 0.511D-02 0.173D-01 0.285D-01 Coeff: 0.502D-02-0.776D-01-0.267D+00-0.283D+00 0.101D+00 0.721D+00 Coeff: 0.763D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.51D-09 MaxDP=2.04D-06 DE=-1.74D-09 OVMax= 4.63D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 9.31D-10 CP: 1.00D+00 1.10D+00 2.67D-01 1.06D-01 2.44D-01 CP: 5.68D-01 7.04D-01 1.19D+00 1.47D+00 2.12D+00 CP: 1.59D+00 1.88D+00 1.47D+00 1.96D+00 2.49D+00 CP: 2.44D+00 2.92D+00 2.05D+00 1.14D+00 E= -4819.80099082905 Delta-E= 0.000000001099 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80099083015 IErMin=20 ErrMin= 1.22D-08 ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-13 BMatP= 1.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-05 0.181D-03-0.982D-04-0.595D-04-0.554D-03-0.571D-03 Coeff-Com: -0.150D-02-0.439D-02-0.725D-02 0.922D-03 0.106D-01 0.319D-01 Coeff-Com: 0.174D-01-0.270D-01-0.169D+00-0.203D+00-0.799D-01 0.355D+00 Coeff-Com: 0.604D+00 0.473D+00 Coeff: -0.748D-05 0.181D-03-0.982D-04-0.595D-04-0.554D-03-0.571D-03 Coeff: -0.150D-02-0.439D-02-0.725D-02 0.922D-03 0.106D-01 0.319D-01 Coeff: 0.174D-01-0.270D-01-0.169D+00-0.203D+00-0.799D-01 0.355D+00 Coeff: 0.604D+00 0.473D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.51D-09 MaxDP=5.05D-07 DE= 1.10D-09 OVMax= 1.21D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.80099082960 Delta-E= -0.000000000553 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.80099083015 IErMin=20 ErrMin= 1.08D-08 ErrMax= 1.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-14 BMatP= 2.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-04-0.260D-04-0.131D-04-0.106D-03-0.129D-03-0.212D-03 Coeff-Com: -0.104D-02-0.227D-02 0.484D-03-0.514D-03 0.843D-02 0.714D-02 Coeff-Com: 0.778D-02-0.195D-01-0.148D-01-0.109D+00-0.381D-01 0.160D+00 Coeff-Com: 0.272D+00 0.729D+00 Coeff: 0.305D-04-0.260D-04-0.131D-04-0.106D-03-0.129D-03-0.212D-03 Coeff: -0.104D-02-0.227D-02 0.484D-03-0.514D-03 0.843D-02 0.714D-02 Coeff: 0.778D-02-0.195D-01-0.148D-01-0.109D+00-0.381D-01 0.160D+00 Coeff: 0.272D+00 0.729D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.08D-09 MaxDP=3.31D-07 DE=-5.53D-10 OVMax= 8.43D-07 SCF Done: E(RB3LYP) = -4819.80099083 A.U. after 21 cycles NFock= 21 Conv=0.11D-08 -V/T= 2.0168 KE= 4.740367027999D+03 PE=-4.867931158884D+04 EE= 2.046356243255D+04 Leave Link 502 at Tue Apr 1 05:37:01 2025, MaxMem= 4026531840 cpu: 8584.3 elap: 478.0 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 05:37:01 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74630 LenP2D= 215298. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 05:37:02 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 05:37:02 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 05:38:21 2025, MaxMem= 4026531840 cpu: 1417.4 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61380313D+01 1.67738462D+00-7.28000275D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000121410 0.000066796 0.000100984 2 1 0.000051673 0.000011108 -0.000049012 3 6 -0.000040865 0.000016501 -0.000130083 4 1 -0.000005332 0.000000035 -0.000011547 5 6 0.000051042 -0.000036465 0.000050018 6 1 0.000009444 0.000009169 0.000008498 7 1 -0.000008903 -0.000015266 -0.000018674 8 6 -0.000044727 -0.000004027 -0.000040007 9 7 -0.000053151 0.000022811 0.000051665 10 6 0.000020773 -0.000075913 0.000044759 11 1 0.000000636 -0.000000140 -0.000001655 12 7 0.000008753 0.000021913 -0.000013877 13 6 0.000078321 -0.000006622 0.000042507 14 1 -0.000013858 0.000008257 -0.000022893 15 6 -0.000061366 -0.000010003 0.000194042 16 8 -0.000010328 -0.000002425 -0.000074222 17 7 0.000024628 0.000010349 -0.000028985 18 1 -0.000020200 -0.000015076 0.000010650 19 6 -0.000034553 -0.000005643 -0.000012472 20 1 0.000011178 0.000004109 0.000017319 21 6 0.000060120 -0.000009907 0.000030794 22 1 -0.000015040 0.000001933 0.000011913 23 1 -0.000010675 -0.000001988 0.000002716 24 16 -0.000035645 -0.000016908 0.000002673 25 6 -0.000082264 0.000007953 0.000001812 26 8 0.000029394 -0.000007532 -0.000039340 27 7 0.000013576 -0.000178242 0.000100664 28 1 -0.000010030 0.000053479 -0.000046944 29 6 -0.000013539 0.000022266 0.000048634 30 1 -0.000002938 0.000002601 -0.000026590 31 6 0.000012233 -0.000035042 -0.000001358 32 1 0.000009370 0.000015543 0.000003726 33 1 -0.000003065 0.000018562 0.000002331 34 16 0.000017524 0.000016129 -0.000044419 35 6 0.000020169 0.000006483 0.000165588 36 8 -0.000030308 -0.000036355 -0.000082385 37 7 -0.000019871 0.000083416 -0.000058374 38 1 0.000017232 0.000009377 -0.000012573 39 6 -0.000040185 -0.000073649 0.000029945 40 1 0.000010595 0.000023884 0.000001089 41 6 0.000004959 0.000041138 0.000012377 42 1 0.000006851 0.000004611 0.000002090 43 1 -0.000012234 0.000000260 0.000002864 44 6 0.000016994 -0.000030748 -0.000016087 45 7 -0.000008809 0.000021279 0.000019342 46 6 0.000026594 0.000012098 0.000010819 47 1 -0.000004563 -0.000000216 0.000002604 48 7 0.000029128 -0.000005309 -0.000110518 49 6 -0.000037229 -0.000028753 0.000029764 50 1 -0.000018467 0.000010868 -0.000002945 51 6 0.000055536 -0.000003353 0.000031320 52 8 0.000005093 -0.000002929 -0.000030160 53 26 -0.000017553 -0.000041220 0.000036642 54 6 0.000003827 0.000064701 -0.000072690 55 6 0.000037658 -0.000026734 -0.000033448 56 6 0.000012186 0.000004339 0.000021357 57 6 -0.000027856 0.000041350 0.000007172 58 7 -0.000013077 0.000015340 -0.000118914 59 6 -0.000002957 -0.000049533 0.000097937 60 6 -0.000079913 0.000021886 -0.000083651 61 6 0.000065605 0.000004908 -0.000006760 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0.000066594 -0.000041688 86 6 0.000041280 -0.000091679 0.000060479 87 6 0.000000135 0.000033405 0.000015720 88 6 0.000070733 -0.000040069 0.000033603 89 6 0.000047332 -0.000064925 0.000029561 90 6 -0.000000179 -0.000006118 -0.000028018 91 6 0.000013343 0.000056320 -0.000029965 92 6 -0.000028730 -0.000168912 0.000104798 93 6 -0.000153577 0.000186505 0.000023281 94 8 -0.000008321 -0.000131177 -0.000125011 95 8 0.000153340 -0.000057953 0.000048549 96 1 0.000002193 -0.000001190 0.000003486 97 1 -0.000000496 -0.000001603 0.000001934 98 1 -0.000006678 0.000006098 0.000003717 99 1 0.000008568 -0.000013123 -0.000014109 100 1 -0.000004932 0.000010237 0.000004367 101 1 0.000016125 0.000027200 -0.000010857 102 1 0.000006918 -0.000000505 -0.000001664 103 1 -0.000004595 0.000006239 0.000002514 104 1 -0.000008246 -0.000001338 0.000001156 105 1 0.000002930 -0.000020046 0.000001963 106 1 -0.000007821 -0.000010483 -0.000019096 107 1 0.000005741 0.000009627 0.000013267 108 1 -0.000013314 0.000054165 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-0.000021785 132 1 0.000046057 0.000005527 0.000023207 133 1 0.000017630 -0.000014130 -0.000005922 134 7 0.000158890 -0.000037602 -0.000003711 135 1 -0.000053136 0.000018120 -0.000042319 136 1 -0.000014177 0.000030683 -0.000019118 137 6 0.000124720 0.000163159 0.000040785 138 8 -0.000072581 -0.000101708 -0.000011871 139 6 -0.000073071 -0.000095460 -0.000018934 140 1 -0.000001726 0.000046898 -0.000002104 141 1 -0.000004566 -0.000013023 -0.000008714 142 1 0.000041714 0.000013002 0.000014921 143 7 0.000047545 -0.000040302 -0.000019286 144 1 -0.000020932 0.000032889 -0.000007619 145 1 0.000008013 0.000012406 0.000002817 146 6 -0.000088421 0.000142663 -0.000200449 147 8 0.000045649 -0.000024899 0.000058562 148 6 0.000004752 -0.000128895 0.000153693 149 1 0.000008660 0.000018366 -0.000000116 150 1 -0.000001002 0.000035928 -0.000043789 151 1 0.000000127 0.000016734 -0.000024337 152 7 -0.000040443 -0.000030904 -0.000051810 153 1 0.000002426 0.000031450 0.000019962 154 1 -0.000000177 0.000000696 0.000005541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354285 RMS 0.000048637 Leave Link 716 at Tue Apr 1 05:38:21 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241309 RMS 0.000029834 Search for a local minimum. Step number 37 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29834D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 DE= -6.34D-06 DEPred=-4.85D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.16D-02 DXNew= 1.1382D+00 1.8493D-01 Trust test= 1.31D+00 RLast= 6.16D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 1 0 0 ITU= -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00038 0.00053 0.00158 0.00239 0.00251 Eigenvalues --- 0.00267 0.00283 0.00314 0.00327 0.00381 Eigenvalues --- 0.00417 0.00445 0.00483 0.00487 0.00547 Eigenvalues --- 0.00570 0.00652 0.00673 0.00705 0.00718 Eigenvalues --- 0.00767 0.00785 0.00789 0.00812 0.00910 Eigenvalues --- 0.00952 0.00971 0.01001 0.01064 0.01085 Eigenvalues --- 0.01136 0.01227 0.01277 0.01286 0.01294 Eigenvalues --- 0.01331 0.01355 0.01375 0.01402 0.01409 Eigenvalues --- 0.01420 0.01436 0.01486 0.01491 0.01515 Eigenvalues --- 0.01534 0.01577 0.01583 0.01605 0.01653 Eigenvalues --- 0.01677 0.01704 0.01758 0.01768 0.01793 Eigenvalues --- 0.01843 0.01873 0.01899 0.01907 0.01918 Eigenvalues --- 0.01948 0.01956 0.01964 0.01991 0.02010 Eigenvalues --- 0.02015 0.02045 0.02061 0.02068 0.02080 Eigenvalues --- 0.02097 0.02103 0.02135 0.02161 0.02170 Eigenvalues --- 0.02191 0.02197 0.02208 0.02217 0.02225 Eigenvalues --- 0.02309 0.02338 0.02368 0.02433 0.02532 Eigenvalues --- 0.02541 0.02596 0.02620 0.02730 0.02880 Eigenvalues --- 0.02975 0.03112 0.03143 0.03304 0.03365 Eigenvalues --- 0.03656 0.03881 0.03889 0.03934 0.04131 Eigenvalues --- 0.04200 0.04456 0.04518 0.04590 0.04664 Eigenvalues --- 0.04751 0.04778 0.04839 0.04986 0.05013 Eigenvalues --- 0.05059 0.05134 0.05187 0.05337 0.05365 Eigenvalues --- 0.05412 0.05420 0.05441 0.05451 0.05520 Eigenvalues --- 0.05591 0.05656 0.05660 0.05727 0.05745 Eigenvalues --- 0.05835 0.05969 0.05997 0.06046 0.06200 Eigenvalues --- 0.06276 0.06388 0.06653 0.06688 0.06844 Eigenvalues --- 0.06913 0.06946 0.06998 0.07084 0.07107 Eigenvalues --- 0.07112 0.07166 0.07195 0.07201 0.07209 Eigenvalues --- 0.07240 0.07291 0.07390 0.07426 0.07524 Eigenvalues --- 0.07548 0.07574 0.08006 0.08614 0.09222 Eigenvalues --- 0.09473 0.09494 0.09557 0.09605 0.09655 Eigenvalues --- 0.09775 0.09939 0.10526 0.11167 0.11276 Eigenvalues --- 0.11526 0.11720 0.12098 0.12438 0.12975 Eigenvalues --- 0.13021 0.13044 0.13297 0.13364 0.13467 Eigenvalues --- 0.14030 0.14232 0.14398 0.14555 0.15285 Eigenvalues --- 0.15691 0.15729 0.15769 0.15859 0.15900 Eigenvalues --- 0.15942 0.15967 0.15978 0.15982 0.15988 Eigenvalues --- 0.15991 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16006 Eigenvalues --- 0.16011 0.16013 0.16020 0.16027 0.16030 Eigenvalues --- 0.16040 0.16057 0.16069 0.16087 0.16135 Eigenvalues --- 0.16143 0.16200 0.16331 0.16468 0.16825 Eigenvalues --- 0.17122 0.17232 0.17550 0.17740 0.18108 Eigenvalues --- 0.18310 0.18986 0.19095 0.19256 0.19411 Eigenvalues --- 0.19522 0.19967 0.20124 0.20212 0.20725 Eigenvalues --- 0.21021 0.21203 0.21565 0.21853 0.21989 Eigenvalues --- 0.22030 0.22382 0.22749 0.22782 0.22970 Eigenvalues --- 0.23025 0.23228 0.23291 0.23349 0.23503 Eigenvalues --- 0.23695 0.23732 0.23795 0.23819 0.23842 Eigenvalues --- 0.23898 0.23926 0.24223 0.24326 0.24468 Eigenvalues --- 0.24536 0.24622 0.24745 0.24769 0.24836 Eigenvalues --- 0.24903 0.24914 0.24946 0.24966 0.24972 Eigenvalues --- 0.24986 0.24988 0.24995 0.24996 0.25002 Eigenvalues --- 0.25007 0.25019 0.25021 0.25072 0.25109 Eigenvalues --- 0.25122 0.25164 0.25337 0.25590 0.25661 Eigenvalues --- 0.26071 0.26238 0.26421 0.26514 0.26809 Eigenvalues --- 0.26921 0.27564 0.27870 0.27931 0.28335 Eigenvalues --- 0.28443 0.28647 0.28734 0.28779 0.29136 Eigenvalues --- 0.29677 0.30032 0.30326 0.30545 0.30585 Eigenvalues --- 0.30939 0.31257 0.31491 0.31951 0.32308 Eigenvalues --- 0.32375 0.32450 0.32486 0.32556 0.32766 Eigenvalues --- 0.32877 0.33118 0.33148 0.33373 0.33874 Eigenvalues --- 0.33887 0.33908 0.33920 0.33935 0.33946 Eigenvalues --- 0.33980 0.33986 0.33990 0.34027 0.34047 Eigenvalues --- 0.34061 0.34108 0.34135 0.34140 0.34149 Eigenvalues --- 0.34181 0.34190 0.34194 0.34201 0.34212 Eigenvalues --- 0.34224 0.34237 0.34272 0.34279 0.34288 Eigenvalues --- 0.34305 0.34323 0.34332 0.34367 0.34381 Eigenvalues --- 0.34395 0.34412 0.34426 0.34437 0.34449 Eigenvalues --- 0.34465 0.34477 0.34483 0.34496 0.34510 Eigenvalues --- 0.34511 0.34527 0.34539 0.34574 0.34585 Eigenvalues --- 0.34626 0.34631 0.34683 0.34771 0.34910 Eigenvalues --- 0.35006 0.35516 0.35588 0.35651 0.35741 Eigenvalues --- 0.35763 0.36066 0.36117 0.36127 0.36276 Eigenvalues --- 0.36366 0.36514 0.36730 0.37478 0.37742 Eigenvalues --- 0.38464 0.38760 0.38839 0.39159 0.39634 Eigenvalues --- 0.39793 0.40671 0.41827 0.42168 0.42536 Eigenvalues --- 0.42957 0.43222 0.44101 0.44661 0.44771 Eigenvalues --- 0.45132 0.45222 0.45255 0.45327 0.45456 Eigenvalues --- 0.45634 0.45686 0.45943 0.45996 0.46047 Eigenvalues --- 0.46165 0.46530 0.47224 0.47374 0.47822 Eigenvalues --- 0.48456 0.48659 0.48790 0.48935 0.49045 Eigenvalues --- 0.49343 0.50191 0.50566 0.50806 0.51368 Eigenvalues --- 0.51551 0.51647 0.52317 0.53018 0.53246 Eigenvalues --- 0.53568 0.54233 0.56262 0.59771 0.60921 Eigenvalues --- 0.62072 0.64567 0.76738 0.79616 0.81263 Eigenvalues --- 0.83301 0.89971 0.91254 0.91628 0.92342 Eigenvalues --- 0.93063 0.93664 0.93761 1.00748 1.42363 Eigenvalues --- 4.11587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.18214896D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.34D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3876326793D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.55D-06 Info= 0 Equed=N FErr= 5.61D-12 BErr= 9.72D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.28052 0.65345 -0.42022 -0.59332 -0.12972 RFO-DIIS coefs: 0.08127 0.07186 -0.00289 0.05857 0.00048 Iteration 1 RMS(Cart)= 0.00407149 RMS(Int)= 0.00001473 Iteration 2 RMS(Cart)= 0.00001597 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 ITry= 1 IFail=0 DXMaxC= 4.67D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94329 0.00001 -0.00013 0.00002 -0.00012 1.94318 R2 2.76998 -0.00002 0.00004 -0.00009 -0.00006 2.76992 R3 2.59296 0.00016 -0.00069 0.00030 -0.00038 2.59258 R4 2.06885 0.00000 0.00000 0.00000 0.00001 2.06886 R5 2.94706 0.00013 -0.00051 0.00028 -0.00023 2.94683 R6 2.89975 0.00001 -0.00020 0.00011 -0.00008 2.89966 R7 2.07570 0.00001 0.00004 -0.00001 0.00004 2.07573 R8 2.06708 -0.00002 0.00004 -0.00004 -0.00000 2.06708 R9 2.82897 0.00005 -0.00005 0.00006 0.00000 2.82897 R10 2.62226 -0.00004 0.00016 -0.00009 0.00007 2.62232 R11 2.60775 -0.00000 -0.00000 -0.00000 -0.00001 2.60774 R12 2.50808 0.00004 0.00003 0.00000 0.00003 2.50810 R13 2.03937 0.00000 0.00002 0.00000 0.00003 2.03940 R14 2.58766 -0.00003 -0.00002 0.00002 0.00000 2.58766 R15 2.59449 0.00001 -0.00000 -0.00001 -0.00002 2.59448 R16 3.74431 0.00004 -0.00008 0.00004 -0.00004 3.74427 R17 2.03786 -0.00001 0.00005 -0.00003 0.00003 2.03789 R18 2.31595 -0.00006 0.00009 -0.00006 0.00004 2.31598 R19 2.58155 0.00011 -0.00003 0.00001 -0.00002 2.58153 R20 1.91578 0.00000 0.00010 -0.00002 0.00008 1.91586 R21 2.76250 -0.00001 -0.00012 0.00003 -0.00009 2.76241 R22 2.59855 -0.00000 -0.00010 0.00005 -0.00004 2.59850 R23 2.06858 0.00000 0.00001 -0.00000 0.00001 2.06859 R24 2.91226 0.00004 -0.00022 0.00018 -0.00004 2.91222 R25 2.91291 0.00005 -0.00001 0.00009 0.00009 2.91299 R26 2.06957 0.00001 -0.00003 0.00001 -0.00002 2.06955 R27 2.06595 -0.00001 0.00001 -0.00001 0.00001 2.06596 R28 3.46676 0.00000 0.00002 0.00002 0.00004 3.46680 R29 3.56886 0.00001 -0.00008 0.00008 -0.00000 3.56886 R30 2.33146 0.00004 -0.00005 0.00005 -0.00000 2.33145 R31 2.54430 -0.00003 0.00002 -0.00001 0.00001 2.54431 R32 1.91007 0.00002 0.00008 -0.00000 0.00008 1.91015 R33 2.74240 -0.00004 0.00038 -0.00016 0.00022 2.74262 R34 2.58553 0.00001 0.00007 -0.00001 0.00006 2.58559 R35 2.06879 0.00002 0.00004 0.00002 0.00006 2.06885 R36 2.90950 0.00007 -0.00026 0.00013 -0.00013 2.90937 R37 2.91562 -0.00002 0.00011 -0.00011 -0.00000 2.91562 R38 2.06779 0.00000 0.00002 -0.00002 -0.00000 2.06779 R39 2.06546 -0.00001 0.00004 -0.00002 0.00001 2.06547 R40 3.48226 0.00003 0.00001 0.00001 0.00002 3.48228 R41 3.56252 0.00002 -0.00016 0.00008 -0.00008 3.56244 R42 2.33756 0.00009 -0.00024 0.00012 -0.00012 2.33744 R43 2.55553 -0.00008 0.00034 -0.00016 0.00018 2.55571 R44 1.93005 0.00000 0.00004 -0.00001 0.00003 1.93008 R45 2.76640 0.00004 -0.00030 0.00015 -0.00015 2.76625 R46 2.06606 -0.00001 -0.00003 -0.00000 -0.00003 2.06602 R47 2.90865 -0.00001 0.00014 -0.00004 0.00010 2.90874 R48 2.91487 -0.00003 0.00011 -0.00006 0.00006 2.91493 R49 2.06494 0.00000 0.00007 -0.00002 0.00005 2.06499 R50 2.07494 0.00000 -0.00005 0.00001 -0.00004 2.07490 R51 2.82971 0.00001 -0.00002 0.00002 -0.00000 2.82970 R52 2.61361 -0.00002 -0.00001 -0.00000 -0.00001 2.61360 R53 2.61950 -0.00003 0.00024 -0.00013 0.00011 2.61961 R54 2.49549 0.00001 -0.00000 0.00002 0.00002 2.49551 R55 2.04060 -0.00000 -0.00000 -0.00001 -0.00001 2.04059 R56 2.61683 -0.00003 0.00011 -0.00001 0.00010 2.61693 R57 2.58136 0.00006 -0.00035 0.00011 -0.00024 2.58112 R58 3.69730 -0.00000 0.00014 -0.00012 0.00002 3.69731 R59 2.03685 0.00001 -0.00005 0.00001 -0.00004 2.03681 R60 2.33540 -0.00003 0.00003 -0.00001 0.00002 2.33542 R61 2.56925 0.00004 -0.00015 0.00006 -0.00008 2.56917 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0.00001 -0.00019 0.00026 0.00007 -0.01411 D391 3.13961 0.00001 0.00007 0.00006 0.00014 3.13975 D392 3.12375 0.00001 0.00005 0.00015 0.00020 3.12395 D393 -0.00564 0.00001 0.00031 -0.00004 0.00027 -0.00537 D394 3.10942 -0.00000 0.00072 -0.00008 0.00064 3.11006 D395 -0.03430 -0.00000 0.00135 -0.00038 0.00097 -0.03333 D396 -0.00881 -0.00000 -0.00029 0.00025 -0.00004 -0.00884 D397 3.13066 -0.00000 0.00034 -0.00005 0.00029 3.13095 D398 0.00498 0.00001 0.00045 -0.00026 0.00019 0.00517 D399 3.12749 0.00001 0.00046 -0.00020 0.00026 3.12775 D400 -3.13439 0.00001 -0.00021 0.00006 -0.00015 -3.13453 D401 -0.01187 0.00001 -0.00020 0.00012 -0.00008 -0.01195 D402 -1.08340 -0.00000 0.00055 0.00017 0.00072 -1.08268 D403 1.01283 -0.00000 0.00063 0.00012 0.00075 1.01357 D404 3.10956 0.00000 0.00056 0.00018 0.00074 3.11030 D405 2.05560 0.00000 0.00132 -0.00020 0.00112 2.05671 D406 -2.13137 -0.00000 0.00139 -0.00025 0.00114 -2.13022 D407 -0.03464 0.00000 0.00133 -0.00019 0.00114 -0.03350 D408 -3.12915 -0.00002 -0.00023 0.00000 -0.00023 -3.12938 D409 0.00026 -0.00001 -0.00049 0.00020 -0.00030 -0.00004 D410 0.02993 -0.00001 -0.00025 -0.00005 -0.00030 0.02963 D411 -3.12385 -0.00001 -0.00051 0.00015 -0.00036 -3.12421 D412 -1.84589 -0.00001 0.00065 -0.00111 -0.00046 -1.84635 D413 0.30789 -0.00001 0.00072 -0.00104 -0.00032 0.30757 D414 2.35419 -0.00004 0.00102 -0.00137 -0.00035 2.35383 D415 1.27360 -0.00001 0.00067 -0.00104 -0.00037 1.27323 D416 -2.85580 -0.00001 0.00074 -0.00097 -0.00023 -2.85604 D417 -0.80951 -0.00004 0.00104 -0.00131 -0.00027 -0.80978 D418 -2.20722 -0.00003 0.00369 -0.00138 0.00231 -2.20492 D419 -0.15268 0.00001 0.00354 -0.00079 0.00276 -0.14992 D420 1.90968 -0.00001 0.00303 -0.00077 0.00227 1.91195 D421 1.92608 -0.00003 0.00350 -0.00134 0.00216 1.92824 D422 -2.30257 0.00001 0.00335 -0.00074 0.00261 -2.29996 D423 -0.24021 -0.00000 0.00284 -0.00072 0.00212 -0.23809 D424 -0.09731 -0.00003 0.00366 -0.00141 0.00225 -0.09506 D425 1.95723 0.00001 0.00351 -0.00081 0.00270 1.95993 D426 -2.26360 -0.00000 0.00301 -0.00080 0.00221 -2.26139 D427 0.63229 -0.00003 -0.00211 0.00046 -0.00165 0.63064 D428 -2.54421 0.00003 -0.00165 0.00037 -0.00129 -2.54550 D429 -1.47032 -0.00002 -0.00190 0.00006 -0.00184 -1.47216 D430 1.63637 0.00004 -0.00144 -0.00003 -0.00148 1.63489 D431 2.81547 -0.00007 -0.00153 -0.00015 -0.00168 2.81379 D432 -0.36103 -0.00001 -0.00107 -0.00025 -0.00131 -0.36234 D433 -0.58047 0.00003 0.00472 -0.00018 0.00454 -0.57593 D434 1.49474 0.00001 0.00495 -0.00031 0.00464 1.49938 D435 -2.71924 0.00003 0.00467 -0.00024 0.00443 -2.71480 D436 2.57642 -0.00005 0.00426 -0.00131 0.00295 2.57937 D437 -1.63155 -0.00007 0.00449 -0.00144 0.00305 -1.62850 D438 0.43765 -0.00005 0.00421 -0.00137 0.00285 0.44050 D439 -2.08798 -0.00001 -0.01416 -0.00089 -0.01505 -2.10303 D440 0.03360 0.00001 -0.01384 -0.00078 -0.01463 0.01897 D441 2.16009 -0.00002 -0.01413 -0.00091 -0.01504 2.14505 D442 1.02423 -0.00006 -0.01328 -0.00168 -0.01496 1.00927 D443 -3.13738 -0.00004 -0.01296 -0.00157 -0.01453 3.13128 D444 -1.01089 -0.00007 -0.01325 -0.00170 -0.01495 -1.02583 D445 -1.56207 0.00004 0.00572 0.00077 0.00649 -1.55558 D446 0.53962 0.00006 0.00504 0.00103 0.00608 0.54570 D447 2.65392 0.00001 0.00557 0.00056 0.00613 2.66005 D448 1.56410 -0.00002 0.00581 -0.00069 0.00512 1.56922 D449 -2.61740 -0.00000 0.00514 -0.00042 0.00472 -2.61268 D450 -0.50310 -0.00005 0.00566 -0.00090 0.00477 -0.49833 Item Value Threshold Converged? Maximum Force 0.000241 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.046709 0.010000 NO RMS Displacement 0.004071 0.006667 YES Predicted change in Energy=-3.950103D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 05:38:21 2025, MaxMem= 4026531840 cpu: 7.0 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.446250 6.371134 18.190018 2 1 0 21.879755 5.438703 18.186272 3 6 0 21.305366 6.938285 19.534266 4 1 0 20.240193 7.043409 19.764327 5 6 0 21.960170 5.981759 20.577336 6 1 0 23.051487 6.049165 20.472293 7 1 0 21.701499 6.358970 21.570971 8 6 0 21.522543 4.563046 20.385445 9 7 0 22.020549 3.827123 19.319592 10 6 0 21.341256 2.687867 19.366480 11 1 0 21.497475 1.870549 18.679264 12 7 0 20.437848 2.614108 20.392871 13 6 0 20.560626 3.819608 21.038360 14 1 0 19.963752 4.065982 21.902071 15 6 0 21.903529 8.343588 19.681970 16 8 0 21.652499 9.046782 20.653831 17 7 0 13.086993 3.010472 26.346196 18 1 0 13.578706 2.907202 27.226767 19 6 0 13.913808 2.832306 25.153928 20 1 0 14.204176 3.803951 24.741800 21 6 0 15.165675 2.011404 25.519820 22 1 0 14.862691 1.053934 25.956649 23 1 0 15.739908 1.789637 24.616334 24 16 0 16.292184 2.820697 26.720487 25 6 0 13.189504 2.099084 24.007649 26 8 0 13.501489 2.367644 22.844599 27 7 0 12.212909 3.592528 20.081119 28 1 0 12.972666 4.222096 20.300537 29 6 0 12.335996 2.771547 18.890655 30 1 0 11.492913 2.972910 18.221909 31 6 0 13.671735 3.037589 18.172810 32 1 0 14.502105 2.730588 18.815903 33 1 0 13.698915 2.431027 17.263969 34 16 0 13.905012 4.820090 17.767875 35 6 0 12.257810 1.259809 19.189004 36 8 0 11.762711 0.489845 18.357138 37 7 0 12.822001 0.854245 20.349290 38 1 0 13.073889 1.534121 21.068656 39 6 0 12.847490 -0.560955 20.722617 40 1 0 12.980084 -1.130557 19.798897 41 6 0 14.001121 -0.893783 21.685748 42 1 0 13.875505 -0.329140 22.612836 43 1 0 13.897648 -1.955894 21.944191 44 6 0 15.362097 -0.646299 21.112383 45 7 0 15.907667 -1.470513 20.144979 46 6 0 17.100579 -0.950547 19.920265 47 1 0 17.818216 -1.366624 19.228948 48 7 0 17.397971 0.158611 20.694248 49 6 0 16.270603 0.347539 21.441877 50 1 0 16.171301 1.163546 22.139010 51 6 0 11.464774 -0.885956 21.324127 52 8 0 11.218222 -0.848284 22.534550 53 26 0 19.016584 1.256604 20.644002 54 6 0 20.750380 -1.048698 18.816632 55 6 0 20.298671 0.037656 23.509740 56 6 0 17.262413 3.636602 22.432877 57 6 0 17.697219 2.534352 17.743176 58 7 0 20.259110 -0.179229 21.067773 59 6 0 20.904270 -1.043133 20.192488 60 6 0 21.753992 -1.981157 20.914923 61 6 0 21.614204 -1.674530 22.243779 62 6 0 20.690039 -0.556063 22.323161 63 6 0 22.260240 -2.347638 23.415267 64 6 0 22.609146 -3.036505 20.277294 65 6 0 24.040711 -2.560984 19.901705 66 6 0 25.119335 -2.800775 20.985049 67 8 0 26.246715 -2.291174 20.750315 68 8 0 24.851553 -3.502458 21.998658 69 7 0 18.811078 1.749663 22.605490 70 6 0 19.422680 1.114107 23.646579 71 6 0 19.045671 1.702355 24.912559 72 6 0 18.180193 2.731660 24.614093 73 6 0 18.044403 2.743525 23.162657 74 6 0 19.540089 1.233770 26.250809 75 6 0 17.493507 3.685307 25.547487 76 6 0 18.445366 4.514658 26.422156 77 7 0 17.731280 2.815515 20.172979 78 6 0 17.119382 3.668922 21.047546 79 6 0 16.284498 4.618591 20.341753 80 6 0 16.416260 4.323892 19.002787 81 6 0 17.319885 3.180082 18.929979 82 6 0 15.444913 5.667230 21.013810 83 6 0 15.782517 4.983933 17.812192 84 6 0 16.095783 6.482216 17.667465 85 7 0 19.175556 0.805399 18.662849 86 6 0 18.538745 1.444254 17.618510 87 6 0 18.902415 0.825846 16.351599 88 6 0 19.775021 -0.186040 16.644488 89 6 0 19.925274 -0.172725 18.100284 90 6 0 18.387222 1.254283 15.009966 91 6 0 20.461837 -1.167474 15.744139 92 6 0 19.874510 -2.606636 15.812151 93 6 0 20.963655 -3.704291 16.115565 94 8 0 21.878366 -3.357801 16.908775 95 8 0 20.757110 -4.803301 15.554195 96 1 0 17.297126 1.139963 14.936470 97 1 0 18.614992 2.308246 14.798328 98 1 0 18.833351 0.653793 14.211629 99 1 0 14.869662 5.234526 21.843417 100 1 0 16.057825 6.477306 21.432857 101 1 0 14.734571 6.116551 20.315529 102 1 0 19.625851 0.141735 26.282139 103 1 0 20.535192 1.639004 26.483293 104 1 0 18.858260 1.529567 27.052379 105 1 0 22.549795 -1.621783 24.185831 106 1 0 21.575798 -3.067200 23.889994 107 1 0 23.162423 -2.883161 23.093782 108 1 0 19.147149 -2.681214 16.632100 109 1 0 19.337568 -2.863859 14.893752 110 1 0 15.742549 7.055331 18.529337 111 1 0 17.177005 6.635522 17.579587 112 1 0 15.617607 6.889456 16.768443 113 1 0 19.051724 3.881454 27.075880 114 1 0 19.126534 5.077560 25.775035 115 1 0 17.889579 5.225268 27.044806 116 1 0 24.358057 -3.100966 19.000657 117 1 0 24.050092 -1.499318 19.630155 118 1 0 20.428198 -0.800248 14.711113 119 1 0 21.517248 -1.244782 16.027235 120 1 0 22.720124 -3.879803 20.965278 121 1 0 22.128157 -3.405335 19.363813 122 1 0 17.280692 2.916186 16.817584 123 1 0 16.705233 4.383957 22.986566 124 1 0 20.722743 -0.375095 24.417941 125 1 0 21.291709 -1.801887 18.241334 126 1 0 16.131060 4.489989 16.903031 127 1 0 16.878258 4.382589 24.974056 128 6 0 20.459236 6.579252 17.260132 129 8 0 19.632261 7.484381 17.353187 130 6 0 20.455323 5.585763 16.107172 131 1 0 21.462439 5.247035 15.844002 132 1 0 19.877782 4.701371 16.404603 133 1 0 19.974618 6.041642 15.238638 134 7 0 22.786083 8.707469 18.704792 135 1 0 22.808548 8.169321 17.850257 136 1 0 23.106492 9.664893 18.697766 137 6 0 12.023520 3.882074 26.333982 138 8 0 11.573715 4.360340 25.301953 139 6 0 11.410267 4.185938 27.695085 140 1 0 10.356960 3.888388 27.680699 141 1 0 11.910387 3.680694 28.527305 142 1 0 11.441787 5.267284 27.861634 143 7 0 12.331326 1.126943 24.369920 144 1 0 11.918870 0.489882 23.678889 145 1 0 12.112016 0.998630 25.346611 146 6 0 11.013479 3.730720 20.724807 147 8 0 10.029655 3.067544 20.406904 148 6 0 10.997578 4.737219 21.862659 149 1 0 11.276495 4.254948 22.805272 150 1 0 11.691446 5.568309 21.695091 151 1 0 9.982246 5.127007 21.966260 152 7 0 10.523698 -1.189657 20.391118 153 1 0 10.719243 -0.882932 19.437089 154 1 0 9.561302 -1.153509 20.704957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243346 0.0160414 0.0153192 Leave Link 202 at Tue Apr 1 05:38:21 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18656.5380548786 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 05:38:21 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74635 LenP2D= 215319. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1284 1290 1298 1304 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 05:38:25 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 05:38:25 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000364 0.000046 0.000525 Rot= 1.000000 -0.000006 -0.000008 -0.000001 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92712317062 Leave Link 401 at Tue Apr 1 05:38:35 2025, MaxMem= 4026531840 cpu: 187.8 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80083155907 DIIS: error= 4.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80083155907 IErMin= 1 ErrMin= 4.10D-04 ErrMax= 4.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-05 BMatP= 8.22D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.74D-03 OVMax= 1.79D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -4819.80099203330 Delta-E= -0.000160474221 Rises=F Damp=F DIIS: error= 4.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80099203330 IErMin= 2 ErrMin= 4.83D-05 ErrMax= 4.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 8.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-01 0.107D+01 Coeff: -0.725D-01 0.107D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=3.78D-04 DE=-1.60D-04 OVMax= 1.75D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.01D-06 CP: 1.00D+00 1.07D+00 E= -4819.80099031403 Delta-E= 0.000001719265 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80099203330 IErMin= 2 ErrMin= 4.83D-05 ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-06 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-01 0.749D+00 0.308D+00 Coeff: -0.577D-01 0.749D+00 0.308D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.67D-06 MaxDP=1.07D-03 DE= 1.72D-06 OVMax= 4.99D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.40D-06 CP: 1.00D+00 1.11D+00 -5.04D-01 E= -4819.80098330379 Delta-E= 0.000007010236 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80099203330 IErMin= 2 ErrMin= 4.83D-05 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-06 BMatP= 1.29D-06 IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.492D-01 0.615D+00 0.314D+00 0.121D+00 Coeff-En: 0.000D+00 0.361D+00 0.447D+00 0.192D+00 Coeff: -0.236D-01 0.483D+00 0.383D+00 0.158D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.28D-06 MaxDP=1.28D-03 DE= 7.01D-06 OVMax= 7.23D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 1.00D+00 1.10D+00 4.70D-01 -4.25D-01 E= -4819.80098145482 Delta-E= 0.000001848970 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80099203330 IErMin= 2 ErrMin= 4.83D-05 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.29D-06 IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01 EnCoef did 7 forward-backward iterations Coeff-Com: -0.426D-01 0.525D+00 0.314D+00 0.147D+00 0.567D-01 Coeff-En: 0.000D+00 0.000D+00 0.466D+00 0.335D+00 0.199D+00 Coeff: -0.188D-01 0.232D+00 0.399D+00 0.252D+00 0.136D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.84D-06 MaxDP=1.99D-03 DE= 1.85D-06 OVMax= 5.52D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.06D-06 CP: 1.00D+00 1.10D+00 4.47D-01 7.14D-02 -7.17D-01 E= -4819.80097622231 Delta-E= 0.000005232512 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80099203330 IErMin= 2 ErrMin= 4.83D-05 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 1.29D-06 IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01 EnCoef did 8 forward-backward iterations Coeff-Com: -0.178D-01 0.203D+00 0.276D+00 0.222D+00 0.201D+00 0.117D+00 Coeff-En: 0.000D+00 0.000D+00 0.270D+00 0.288D+00 0.285D+00 0.157D+00 Coeff: -0.785D-02 0.897D-01 0.273D+00 0.258D+00 0.248D+00 0.139D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=1.06D-03 DE= 5.23D-06 OVMax= 4.01D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.41D-07 CP: 1.00D+00 1.10D+00 2.09D-01 2.10D-01 2.10D-01 CP: 9.53D-02 E= -4819.80099408372 Delta-E= -0.000017861406 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80099408372 IErMin= 7 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-02 0.931D-01 0.208D+00 0.194D+00 0.200D+00 0.107D+00 Coeff-Com: 0.208D+00 Coeff: -0.885D-02 0.931D-01 0.208D+00 0.194D+00 0.200D+00 0.107D+00 Coeff: 0.208D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=1.36D-04 DE=-1.79D-05 OVMax= 8.34D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 1.00D+00 1.10D+00 2.98D-01 2.04D-01 1.02D-01 CP: 2.39D-01 2.03D-01 E= -4819.80099429321 Delta-E= -0.000000209493 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80099429321 IErMin= 8 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 3.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-02 0.260D-01 0.119D+00 0.112D+00 0.138D+00 0.548D-01 Coeff-Com: 0.212D+00 0.341D+00 Coeff: -0.301D-02 0.260D-01 0.119D+00 0.112D+00 0.138D+00 0.548D-01 Coeff: 0.212D+00 0.341D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=5.74D-05 DE=-2.09D-07 OVMax= 4.14D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.10D+00 2.93D-01 1.64D-01 2.27D-01 CP: 1.95D-01 3.58D-01 6.05D-01 E= -4819.80099440551 Delta-E= -0.000000112301 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80099440551 IErMin= 9 ErrMin= 3.88D-06 ErrMax= 3.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 9.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.908D-04-0.678D-02 0.454D-01 0.436D-01 0.600D-01 0.161D-01 Coeff-Com: 0.141D+00 0.306D+00 0.395D+00 Coeff: 0.908D-04-0.678D-02 0.454D-01 0.436D-01 0.600D-01 0.161D-01 Coeff: 0.141D+00 0.306D+00 0.395D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.53D-05 DE=-1.12D-07 OVMax= 1.14D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.15D-08 CP: 1.00D+00 1.10D+00 2.87D-01 1.81D-01 2.13D-01 CP: 2.16D-01 4.03D-01 8.39D-01 7.07D-01 E= -4819.80099441595 Delta-E= -0.000000010437 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80099441595 IErMin=10 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 8.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.897D-03-0.128D-01 0.512D-02 0.267D-02 0.726D-02-0.569D-02 Coeff-Com: 0.615D-01 0.141D+00 0.327D+00 0.473D+00 Coeff: 0.897D-03-0.128D-01 0.512D-02 0.267D-02 0.726D-02-0.569D-02 Coeff: 0.615D-01 0.141D+00 0.327D+00 0.473D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.04D-08 MaxDP=1.48D-05 DE=-1.04D-08 OVMax= 7.24D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.82D-08 CP: 1.00D+00 1.10D+00 2.86D-01 1.78D-01 2.33D-01 CP: 2.20D-01 4.44D-01 9.45D-01 9.96D-01 1.03D+00 E= -4819.80099442005 Delta-E= -0.000000004100 Rises=F Damp=F DIIS: error= 9.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80099442005 IErMin=11 ErrMin= 9.01D-07 ErrMax= 9.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-03-0.724D-02-0.906D-02-0.119D-01-0.182D-01-0.107D-01 Coeff-Com: 0.500D-02-0.904D-03 0.120D+00 0.335D+00 0.598D+00 Coeff: 0.637D-03-0.724D-02-0.906D-02-0.119D-01-0.182D-01-0.107D-01 Coeff: 0.500D-02-0.904D-03 0.120D+00 0.335D+00 0.598D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.57D-08 MaxDP=1.61D-05 DE=-4.10D-09 OVMax= 7.50D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.10D+00 2.81D-01 1.81D-01 2.38D-01 CP: 2.33D-01 4.77D-01 1.06D+00 1.19D+00 1.41D+00 CP: 8.68D-01 E= -4819.80099442148 Delta-E= -0.000000001426 Rises=F Damp=F DIIS: error= 8.05D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80099442148 IErMin=12 ErrMin= 8.05D-07 ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 8.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-04 0.226D-02-0.104D-01-0.133D-01-0.251D-01-0.799D-02 Coeff-Com: -0.322D-01-0.104D+00-0.102D+00-0.257D-01 0.550D+00 0.768D+00 Coeff: -0.286D-04 0.226D-02-0.104D-01-0.133D-01-0.251D-01-0.799D-02 Coeff: -0.322D-01-0.104D+00-0.102D+00-0.257D-01 0.550D+00 0.768D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.21D-08 MaxDP=2.02D-05 DE=-1.43D-09 OVMax= 9.52D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.10D+00 2.79D-01 1.81D-01 2.51D-01 CP: 2.45D-01 5.20D-01 1.23D+00 1.42D+00 1.81D+00 CP: 1.45D+00 9.16D-01 E= -4819.80099442237 Delta-E= -0.000000000891 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80099442237 IErMin=13 ErrMin= 4.82D-07 ErrMax= 4.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 3.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-03 0.456D-02-0.562D-02-0.672D-02-0.168D-01-0.350D-02 Coeff-Com: -0.274D-01-0.933D-01-0.124D+00-0.145D+00 0.262D+00 0.667D+00 Coeff-Com: 0.488D+00 Coeff: -0.245D-03 0.456D-02-0.562D-02-0.672D-02-0.168D-01-0.350D-02 Coeff: -0.274D-01-0.933D-01-0.124D+00-0.145D+00 0.262D+00 0.667D+00 Coeff: 0.488D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.65D-08 MaxDP=9.95D-06 DE=-8.91D-10 OVMax= 4.72D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 9.97D-09 CP: 1.00D+00 1.10D+00 2.76D-01 1.83D-01 2.56D-01 CP: 2.51D-01 5.46D-01 1.29D+00 1.55D+00 2.03D+00 CP: 1.64D+00 1.33D+00 6.93D-01 E= -4819.80099442313 Delta-E= -0.000000000760 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80099442313 IErMin=14 ErrMin= 2.60D-07 ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-11 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-03 0.320D-02-0.184D-02-0.185D-02-0.810D-02-0.843D-03 Coeff-Com: -0.139D-01-0.511D-01-0.728D-01-0.114D+00 0.807D-01 0.357D+00 Coeff-Com: 0.403D+00 0.421D+00 Coeff: -0.194D-03 0.320D-02-0.184D-02-0.185D-02-0.810D-02-0.843D-03 Coeff: -0.139D-01-0.511D-01-0.728D-01-0.114D+00 0.807D-01 0.357D+00 Coeff: 0.403D+00 0.421D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=3.13D-06 DE=-7.60D-10 OVMax= 1.49D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 4.79D-09 CP: 1.00D+00 1.10D+00 2.74D-01 1.85D-01 2.58D-01 CP: 2.53D-01 5.51D-01 1.31D+00 1.59D+00 2.11D+00 CP: 1.70D+00 1.42D+00 9.52D-01 8.14D-01 E= -4819.80099442359 Delta-E= -0.000000000466 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80099442359 IErMin=15 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 6.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-04 0.951D-03 0.318D-03 0.549D-03-0.147D-02 0.533D-03 Coeff-Com: -0.212D-02-0.102D-01-0.130D-01-0.431D-01-0.172D-01 0.592D-01 Coeff-Com: 0.159D+00 0.298D+00 0.569D+00 Coeff: -0.662D-04 0.951D-03 0.318D-03 0.549D-03-0.147D-02 0.533D-03 Coeff: -0.212D-02-0.102D-01-0.130D-01-0.431D-01-0.172D-01 0.592D-01 Coeff: 0.159D+00 0.298D+00 0.569D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.38D-09 MaxDP=1.65D-06 DE=-4.66D-10 OVMax= 7.73D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.77D-09 CP: 1.00D+00 1.10D+00 2.74D-01 1.85D-01 2.58D-01 CP: 2.53D-01 5.55D-01 1.33D+00 1.60D+00 2.14D+00 CP: 1.75D+00 1.51D+00 1.06D+00 1.15D+00 1.03D+00 E= -4819.80099442340 Delta-E= 0.000000000189 Rises=F Damp=F DIIS: error= 8.59D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4819.80099442359 IErMin=16 ErrMin= 8.59D-08 ErrMax= 8.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-12 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.305D-03 0.925D-03 0.104D-02 0.132D-02 0.893D-03 Coeff-Com: 0.272D-02 0.851D-02 0.151D-01-0.291D-03-0.410D-01-0.777D-01 Coeff-Com: -0.647D-03 0.849D-01 0.469D+00 0.536D+00 Coeff: 0.113D-04-0.305D-03 0.925D-03 0.104D-02 0.132D-02 0.893D-03 Coeff: 0.272D-02 0.851D-02 0.151D-01-0.291D-03-0.410D-01-0.777D-01 Coeff: -0.647D-03 0.849D-01 0.469D+00 0.536D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=1.56D-06 DE= 1.89D-10 OVMax= 4.59D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.73D-09 CP: 1.00D+00 1.10D+00 2.74D-01 1.85D-01 2.59D-01 CP: 2.54D-01 5.57D-01 1.33D+00 1.61D+00 2.17D+00 CP: 1.77D+00 1.58D+00 1.17D+00 1.33D+00 1.46D+00 CP: 1.05D+00 E= -4819.80099442321 Delta-E= 0.000000000189 Rises=F Damp=F DIIS: error= 6.04D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -4819.80099442359 IErMin=17 ErrMin= 6.04D-08 ErrMax= 6.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 8.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-04-0.652D-03 0.569D-03 0.600D-03 0.136D-02 0.513D-03 Coeff-Com: 0.296D-02 0.104D-01 0.186D-01 0.177D-01-0.191D-01-0.836D-01 Coeff-Com: -0.585D-01-0.748D-01 0.118D+00 0.387D+00 0.679D+00 Coeff: 0.382D-04-0.652D-03 0.569D-03 0.600D-03 0.136D-02 0.513D-03 Coeff: 0.296D-02 0.104D-01 0.186D-01 0.177D-01-0.191D-01-0.836D-01 Coeff: -0.585D-01-0.748D-01 0.118D+00 0.387D+00 0.679D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.05D-09 MaxDP=1.30D-06 DE= 1.89D-10 OVMax= 3.06D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.03D-09 CP: 1.00D+00 1.10D+00 2.74D-01 1.85D-01 2.59D-01 CP: 2.54D-01 5.58D-01 1.34D+00 1.62D+00 2.18D+00 CP: 1.79D+00 1.62D+00 1.26D+00 1.54D+00 1.79D+00 CP: 1.56D+00 1.31D+00 E= -4819.80099442410 Delta-E= -0.000000000884 Rises=F Damp=F DIIS: error= 4.53D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.80099442410 IErMin=18 ErrMin= 4.53D-08 ErrMax= 4.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 3.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-04-0.321D-03-0.370D-04-0.981D-04 0.224D-03 0.598D-04 Coeff-Com: 0.630D-03 0.292D-02 0.603D-02 0.123D-01 0.787D-02-0.238D-01 Coeff-Com: -0.385D-01-0.116D+00-0.179D+00-0.330D-01 0.497D+00 0.863D+00 Coeff: 0.228D-04-0.321D-03-0.370D-04-0.981D-04 0.224D-03 0.598D-04 Coeff: 0.630D-03 0.292D-02 0.603D-02 0.123D-01 0.787D-02-0.238D-01 Coeff: -0.385D-01-0.116D+00-0.179D+00-0.330D-01 0.497D+00 0.863D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=1.77D-06 DE=-8.84D-10 OVMax= 3.59D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 8.89D-10 CP: 1.00D+00 1.10D+00 2.73D-01 1.85D-01 2.59D-01 CP: 2.55D-01 5.59D-01 1.34D+00 1.62D+00 2.19D+00 CP: 1.80D+00 1.68D+00 1.37D+00 1.78D+00 2.22D+00 CP: 2.07D+00 2.21D+00 1.38D+00 E= -4819.80099442317 Delta-E= 0.000000000924 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -4819.80099442410 IErMin=19 ErrMin= 1.75D-08 ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-13 BMatP= 1.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-05 0.104D-03-0.384D-03-0.496D-03-0.693D-03-0.229D-03 Coeff-Com: -0.128D-02-0.397D-02-0.588D-02 0.694D-03 0.206D-01 0.305D-01 Coeff-Com: 0.569D-02-0.668D-01-0.243D+00-0.262D+00 0.420D-01 0.854D+00 Coeff-Com: 0.631D+00 Coeff: -0.202D-05 0.104D-03-0.384D-03-0.496D-03-0.693D-03-0.229D-03 Coeff: -0.128D-02-0.397D-02-0.588D-02 0.694D-03 0.206D-01 0.305D-01 Coeff: 0.569D-02-0.668D-01-0.243D+00-0.262D+00 0.420D-01 0.854D+00 Coeff: 0.631D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.41D-09 MaxDP=1.21D-06 DE= 9.24D-10 OVMax= 2.92D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 6.57D-10 CP: 1.00D+00 1.10D+00 2.73D-01 1.85D-01 2.59D-01 CP: 2.55D-01 5.59D-01 1.34D+00 1.62D+00 2.20D+00 CP: 1.81D+00 1.72D+00 1.44D+00 1.94D+00 2.54D+00 CP: 2.52D+00 2.93D+00 2.20D+00 1.07D+00 E= -4819.80099442284 Delta-E= 0.000000000331 Rises=F Damp=F DIIS: error= 8.09D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.80099442410 IErMin=20 ErrMin= 8.09D-09 ErrMax= 8.09D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 3.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-05 0.162D-03-0.279D-03-0.357D-03-0.571D-03-0.160D-03 Coeff-Com: -0.115D-02-0.381D-02-0.633D-02-0.252D-02 0.127D-01 0.288D-01 Coeff-Com: 0.153D-01-0.219D-01-0.139D+00-0.175D+00-0.119D+00 0.442D+00 Coeff-Com: 0.480D+00 0.490D+00 Coeff: -0.737D-05 0.162D-03-0.279D-03-0.357D-03-0.571D-03-0.160D-03 Coeff: -0.115D-02-0.381D-02-0.633D-02-0.252D-02 0.127D-01 0.288D-01 Coeff: 0.153D-01-0.219D-01-0.139D+00-0.175D+00-0.119D+00 0.442D+00 Coeff: 0.480D+00 0.490D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.19D-09 MaxDP=4.09D-07 DE= 3.31D-10 OVMax= 9.65D-07 SCF Done: E(RB3LYP) = -4819.80099442 A.U. after 20 cycles NFock= 20 Conv=0.12D-08 -V/T= 2.0168 KE= 4.740368002727D+03 PE=-4.868123946446D+04 EE= 2.046453241243D+04 Leave Link 502 at Tue Apr 1 05:46:02 2025, MaxMem= 4026531840 cpu: 8013.6 elap: 446.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 05:46:02 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74635 LenP2D= 215319. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 05:46:03 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 05:46:03 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 05:47:21 2025, MaxMem= 4026531840 cpu: 1409.0 elap: 78.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61427978D+01 1.69194818D+00-7.27977704D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000169795 0.000030116 0.000161054 2 1 0.000061749 -0.000013349 -0.000043669 3 6 -0.000076621 0.000014244 -0.000183463 4 1 0.000001228 0.000005495 0.000004804 5 6 0.000106335 -0.000067943 0.000084158 6 1 -0.000005650 0.000017218 0.000006221 7 1 -0.000018147 -0.000029415 -0.000012536 8 6 -0.000042703 -0.000027988 -0.000034306 9 7 -0.000041423 0.000028895 0.000057679 10 6 -0.000033592 -0.000023241 0.000008931 11 1 0.000003066 -0.000003129 0.000005514 12 7 0.000039806 0.000002997 -0.000026163 13 6 0.000074238 -0.000012143 0.000060649 14 1 -0.000034413 0.000020008 -0.000044861 15 6 -0.000126107 0.000037209 0.000214177 16 8 0.000026150 -0.000010504 -0.000096715 17 7 0.000056612 0.000022343 -0.000003040 18 1 -0.000029771 -0.000005731 0.000007224 19 6 -0.000050980 -0.000007585 -0.000054319 20 1 0.000018178 0.000000274 0.000011486 21 6 0.000102189 -0.000008097 0.000042730 22 1 -0.000016502 -0.000002480 0.000005000 23 1 -0.000002404 -0.000000809 0.000004577 24 16 -0.000046531 -0.000015665 0.000003387 25 6 -0.000038222 -0.000003621 0.000012947 26 8 0.000024491 0.000002736 -0.000039231 27 7 0.000005822 -0.000123549 0.000044675 28 1 -0.000008454 0.000045419 -0.000043579 29 6 -0.000056931 0.000016042 0.000112641 30 1 0.000007936 0.000002779 -0.000035039 31 6 0.000025627 -0.000041269 -0.000010040 32 1 0.000011459 0.000028696 0.000000042 33 1 -0.000006445 0.000018543 0.000003124 34 16 0.000018279 0.000013389 -0.000050000 35 6 0.000099857 0.000042449 0.000218970 36 8 -0.000066266 -0.000062368 -0.000104068 37 7 -0.000052770 0.000127446 -0.000085185 38 1 0.000028444 0.000019186 -0.000034497 39 6 -0.000053725 -0.000094542 0.000064435 40 1 0.000019751 0.000015547 -0.000003204 41 6 0.000000012 0.000063425 -0.000005489 42 1 0.000013886 -0.000006379 -0.000006427 43 1 -0.000022498 -0.000002518 0.000012725 44 6 0.000046154 -0.000016819 -0.000014072 45 7 -0.000007651 0.000022328 0.000005948 46 6 0.000000905 0.000047219 0.000013982 47 1 -0.000000990 -0.000005854 0.000003390 48 7 0.000100158 -0.000054287 -0.000147762 49 6 -0.000112475 -0.000040798 0.000059246 50 1 -0.000019923 0.000023293 -0.000000744 51 6 0.000086475 -0.000121174 0.000065178 52 8 0.000004115 0.000068596 -0.000038315 53 26 0.000030413 -0.000110738 0.000104691 54 6 -0.000006830 0.000057372 -0.000071570 55 6 0.000036354 -0.000022836 -0.000045373 56 6 -0.000001380 0.000003053 0.000018025 57 6 -0.000032564 0.000048629 0.000025487 58 7 -0.000022256 0.000068612 -0.000123334 59 6 0.000030263 -0.000047938 0.000108126 60 6 -0.000109690 0.000059630 -0.000124562 61 6 0.000075078 -0.000013111 0.000014784 62 6 -0.000067603 -0.000022199 0.000117234 63 6 -0.000021420 -0.000020384 0.000003330 64 6 0.000016892 -0.000039902 0.000044286 65 6 0.000026128 -0.000021909 0.000051274 66 6 -0.000017171 0.000077010 -0.000190626 67 8 0.000061207 0.000035832 0.000022174 68 8 -0.000066550 -0.000070315 0.000095284 69 7 0.000074135 -0.000001971 -0.000006963 70 6 -0.000040224 0.000014778 0.000006577 71 6 0.000002579 -0.000019383 0.000012776 72 6 0.000003552 0.000016091 -0.000010768 73 6 -0.000030762 0.000028514 0.000034512 74 6 0.000005641 -0.000002751 -0.000010141 75 6 0.000048274 0.000010241 -0.000036515 76 6 -0.000043583 0.000019327 -0.000010928 77 7 -0.000033234 0.000104150 0.000075553 78 6 -0.000033992 -0.000018034 -0.000032731 79 6 0.000042222 0.000028773 -0.000003234 80 6 -0.000048845 -0.000031432 -0.000005291 81 6 0.000023399 0.000010713 -0.000058812 82 6 -0.000029862 -0.000055583 0.000038106 83 6 0.000018618 -0.000014207 0.000021328 84 6 -0.000022045 -0.000005383 0.000011032 85 7 -0.000060800 0.000033822 -0.000052369 86 6 0.000017176 -0.000099137 0.000079100 87 6 0.000036399 0.000045927 -0.000020613 88 6 0.000069062 -0.000079790 0.000108631 89 6 0.000024819 -0.000025210 0.000005088 90 6 -0.000007039 -0.000002101 -0.000022137 91 6 0.000005883 0.000051531 -0.000056360 92 6 -0.000146375 -0.000063676 0.000125971 93 6 -0.000131672 -0.000080531 -0.000136916 94 8 0.000024482 -0.000154510 -0.000093239 95 8 0.000189800 0.000087296 0.000155118 96 1 0.000002159 -0.000003140 0.000009061 97 1 0.000000159 -0.000000078 -0.000002991 98 1 -0.000006398 0.000011267 0.000000175 99 1 0.000014220 -0.000011910 -0.000020228 100 1 -0.000002135 0.000020326 -0.000005054 101 1 0.000011907 0.000028217 -0.000013421 102 1 0.000008528 -0.000000794 -0.000000078 103 1 -0.000003771 0.000006600 0.000000538 104 1 -0.000006588 -0.000002756 0.000001848 105 1 0.000011309 -0.000009739 0.000013462 106 1 -0.000000126 0.000008381 -0.000024504 107 1 0.000013806 0.000012896 0.000011590 108 1 0.000006561 0.000055777 -0.000030735 109 1 0.000027251 0.000022287 -0.000042526 110 1 0.000000214 -0.000014264 0.000004373 111 1 -0.000010364 0.000014867 -0.000012972 112 1 0.000020793 0.000003450 0.000004544 113 1 0.000005832 -0.000011057 -0.000003467 114 1 0.000020476 0.000004349 0.000013200 115 1 0.000002819 -0.000003929 -0.000003653 116 1 -0.000023423 0.000017349 0.000032097 117 1 0.000032549 0.000003235 0.000003872 118 1 -0.000005995 0.000001292 0.000009021 119 1 0.000005201 0.000067915 -0.000009909 120 1 0.000004468 -0.000014806 -0.000008272 121 1 -0.000028854 0.000003569 0.000010282 122 1 -0.000005971 -0.000005572 -0.000002091 123 1 0.000007830 -0.000007466 -0.000003593 124 1 0.000007618 0.000006440 -0.000003174 125 1 -0.000005382 0.000004734 -0.000001104 126 1 -0.000010519 -0.000002912 0.000003385 127 1 -0.000001080 0.000001181 0.000020733 128 6 -0.000321967 0.000143834 -0.000135434 129 8 0.000137405 -0.000084020 -0.000012916 130 6 -0.000033053 0.000026993 0.000013355 131 1 0.000005957 0.000011855 -0.000014391 132 1 0.000042743 -0.000017782 0.000002827 133 1 0.000010422 -0.000016415 0.000010479 134 7 0.000181048 -0.000049505 -0.000011992 135 1 -0.000062672 0.000020952 -0.000033565 136 1 -0.000018348 0.000024226 -0.000013135 137 6 0.000012695 0.000049606 0.000026766 138 8 -0.000033728 -0.000056416 -0.000002762 139 6 -0.000057531 -0.000059638 -0.000014978 140 1 0.000009262 0.000044012 -0.000011104 141 1 0.000000435 -0.000009796 -0.000005955 142 1 0.000040334 0.000019167 0.000025791 143 7 0.000011167 -0.000015934 -0.000068489 144 1 -0.000010686 0.000011808 0.000053152 145 1 0.000003800 -0.000007858 -0.000002673 146 6 -0.000023831 0.000065959 -0.000126947 147 8 0.000012901 -0.000016842 0.000023885 148 6 0.000007155 -0.000111152 0.000162043 149 1 -0.000010449 0.000031936 -0.000028637 150 1 -0.000003079 0.000036906 -0.000053466 151 1 -0.000000665 0.000021492 -0.000017711 152 7 -0.000069976 -0.000024499 -0.000064275 153 1 0.000011769 0.000031788 -0.000010453 154 1 -0.000004199 0.000010707 0.000016004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321967 RMS 0.000054534 Leave Link 716 at Tue Apr 1 05:47:21 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000275159 RMS 0.000036720 Search for a local minimum. Step number 38 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36720D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 DE= -3.59D-06 DEPred=-3.95D-06 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 1.1382D+00 1.5915D-01 Trust test= 9.10D-01 RLast= 5.31D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 1 0 ITU= 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00040 0.00051 0.00150 0.00231 0.00251 Eigenvalues --- 0.00266 0.00281 0.00314 0.00329 0.00376 Eigenvalues --- 0.00408 0.00445 0.00483 0.00486 0.00547 Eigenvalues --- 0.00572 0.00656 0.00672 0.00706 0.00719 Eigenvalues --- 0.00767 0.00785 0.00787 0.00812 0.00890 Eigenvalues --- 0.00937 0.00972 0.01004 0.01067 0.01098 Eigenvalues --- 0.01138 0.01225 0.01265 0.01282 0.01295 Eigenvalues --- 0.01331 0.01367 0.01372 0.01403 0.01420 Eigenvalues --- 0.01422 0.01436 0.01472 0.01495 0.01515 Eigenvalues --- 0.01541 0.01582 0.01587 0.01605 0.01671 Eigenvalues --- 0.01678 0.01704 0.01757 0.01767 0.01830 Eigenvalues --- 0.01853 0.01877 0.01901 0.01906 0.01928 Eigenvalues --- 0.01947 0.01957 0.01979 0.01994 0.02003 Eigenvalues --- 0.02014 0.02044 0.02057 0.02073 0.02082 Eigenvalues --- 0.02094 0.02109 0.02134 0.02147 0.02170 Eigenvalues --- 0.02188 0.02197 0.02212 0.02221 0.02228 Eigenvalues --- 0.02315 0.02367 0.02373 0.02431 0.02511 Eigenvalues --- 0.02554 0.02597 0.02717 0.02781 0.02847 Eigenvalues --- 0.02980 0.03128 0.03151 0.03320 0.03386 Eigenvalues --- 0.03656 0.03864 0.03896 0.03961 0.04133 Eigenvalues --- 0.04206 0.04460 0.04502 0.04591 0.04648 Eigenvalues --- 0.04753 0.04779 0.04846 0.04985 0.05013 Eigenvalues --- 0.05074 0.05133 0.05196 0.05337 0.05364 Eigenvalues --- 0.05412 0.05420 0.05436 0.05457 0.05515 Eigenvalues --- 0.05592 0.05654 0.05656 0.05734 0.05762 Eigenvalues --- 0.05842 0.05968 0.05999 0.06052 0.06215 Eigenvalues --- 0.06276 0.06415 0.06669 0.06697 0.06842 Eigenvalues --- 0.06928 0.06940 0.06996 0.07083 0.07103 Eigenvalues --- 0.07108 0.07168 0.07195 0.07200 0.07207 Eigenvalues --- 0.07237 0.07251 0.07386 0.07402 0.07534 Eigenvalues --- 0.07544 0.07581 0.08011 0.08636 0.09223 Eigenvalues --- 0.09419 0.09494 0.09555 0.09580 0.09653 Eigenvalues --- 0.09765 0.09969 0.10511 0.11179 0.11277 Eigenvalues --- 0.11537 0.11717 0.12101 0.12459 0.12992 Eigenvalues --- 0.13025 0.13045 0.13310 0.13345 0.13473 Eigenvalues --- 0.14021 0.14230 0.14519 0.14623 0.15297 Eigenvalues --- 0.15677 0.15719 0.15755 0.15868 0.15896 Eigenvalues --- 0.15933 0.15964 0.15978 0.15983 0.15986 Eigenvalues --- 0.15990 0.15995 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16011 0.16013 0.16020 0.16028 0.16029 Eigenvalues --- 0.16049 0.16064 0.16073 0.16085 0.16137 Eigenvalues --- 0.16148 0.16231 0.16324 0.16492 0.16872 Eigenvalues --- 0.17179 0.17250 0.17585 0.17726 0.18163 Eigenvalues --- 0.18341 0.19019 0.19133 0.19261 0.19418 Eigenvalues --- 0.19536 0.19978 0.20143 0.20215 0.20794 Eigenvalues --- 0.21035 0.21208 0.21626 0.21850 0.21998 Eigenvalues --- 0.22036 0.22370 0.22748 0.22780 0.22931 Eigenvalues --- 0.23008 0.23218 0.23289 0.23344 0.23497 Eigenvalues --- 0.23685 0.23729 0.23787 0.23818 0.23848 Eigenvalues --- 0.23892 0.23928 0.24267 0.24278 0.24461 Eigenvalues --- 0.24573 0.24624 0.24731 0.24775 0.24830 Eigenvalues --- 0.24904 0.24918 0.24953 0.24963 0.24972 Eigenvalues --- 0.24982 0.24987 0.24995 0.24996 0.25002 Eigenvalues --- 0.25007 0.25015 0.25020 0.25080 0.25089 Eigenvalues --- 0.25127 0.25168 0.25374 0.25584 0.25736 Eigenvalues --- 0.25960 0.26239 0.26358 0.26516 0.26834 Eigenvalues --- 0.27083 0.27566 0.27869 0.27931 0.28348 Eigenvalues --- 0.28490 0.28655 0.28733 0.28841 0.29144 Eigenvalues --- 0.29691 0.30218 0.30339 0.30534 0.30585 Eigenvalues --- 0.30839 0.31277 0.31501 0.32039 0.32316 Eigenvalues --- 0.32339 0.32442 0.32489 0.32550 0.32743 Eigenvalues --- 0.32937 0.33111 0.33282 0.33394 0.33873 Eigenvalues --- 0.33880 0.33908 0.33922 0.33934 0.33946 Eigenvalues --- 0.33978 0.33980 0.33987 0.34012 0.34043 Eigenvalues --- 0.34062 0.34117 0.34135 0.34137 0.34170 Eigenvalues --- 0.34185 0.34190 0.34194 0.34206 0.34210 Eigenvalues --- 0.34224 0.34238 0.34270 0.34278 0.34288 Eigenvalues --- 0.34307 0.34323 0.34332 0.34373 0.34384 Eigenvalues --- 0.34400 0.34412 0.34426 0.34439 0.34454 Eigenvalues --- 0.34467 0.34477 0.34482 0.34496 0.34510 Eigenvalues --- 0.34513 0.34528 0.34540 0.34574 0.34591 Eigenvalues --- 0.34621 0.34634 0.34727 0.34839 0.34963 Eigenvalues --- 0.35070 0.35517 0.35646 0.35659 0.35746 Eigenvalues --- 0.35764 0.36072 0.36116 0.36128 0.36279 Eigenvalues --- 0.36366 0.36518 0.36711 0.37510 0.37754 Eigenvalues --- 0.38652 0.38774 0.38831 0.39227 0.39692 Eigenvalues --- 0.39845 0.40667 0.41809 0.42148 0.42493 Eigenvalues --- 0.42954 0.43233 0.43952 0.44675 0.44811 Eigenvalues --- 0.45104 0.45216 0.45248 0.45334 0.45456 Eigenvalues --- 0.45633 0.45813 0.45947 0.45996 0.46051 Eigenvalues --- 0.46168 0.46529 0.47213 0.47404 0.47843 Eigenvalues --- 0.48447 0.48601 0.48790 0.48977 0.49061 Eigenvalues --- 0.49283 0.50230 0.50572 0.50830 0.51315 Eigenvalues --- 0.51531 0.51726 0.52385 0.52839 0.53289 Eigenvalues --- 0.53763 0.54251 0.56308 0.59698 0.61345 Eigenvalues --- 0.62057 0.64864 0.76554 0.79627 0.81141 Eigenvalues --- 0.84132 0.90328 0.91218 0.91648 0.92322 Eigenvalues --- 0.93220 0.93631 0.93822 1.03915 1.42495 Eigenvalues --- 4.16835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.07732037D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.59D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1849908010D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.87D-06 Info= 0 Equed=N FErr= 5.23D-12 BErr= 6.65D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.27757 -0.11083 0.33743 -0.30859 -0.38430 RFO-DIIS coefs: -0.07139 0.12623 0.08466 0.01750 0.03172 Iteration 1 RMS(Cart)= 0.00248686 RMS(Int)= 0.00000673 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 ITry= 1 IFail=0 DXMaxC= 3.14D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94318 0.00004 -0.00018 0.00006 -0.00011 1.94306 R2 2.76992 -0.00001 -0.00001 -0.00004 -0.00006 2.76987 R3 2.59258 0.00022 -0.00021 0.00027 0.00006 2.59263 R4 2.06886 0.00000 -0.00002 0.00001 -0.00001 2.06885 R5 2.94683 0.00017 -0.00035 0.00028 -0.00008 2.94675 R6 2.89966 0.00003 -0.00015 0.00012 -0.00003 2.89963 R7 2.07573 -0.00001 0.00008 -0.00003 0.00005 2.07578 R8 2.06708 -0.00002 0.00000 -0.00002 -0.00002 2.06706 R9 2.82897 0.00005 -0.00007 0.00003 -0.00004 2.82893 R10 2.62232 -0.00006 0.00002 -0.00006 -0.00004 2.62228 R11 2.60774 0.00002 -0.00000 0.00000 -0.00000 2.60774 R12 2.50810 0.00003 0.00003 -0.00001 0.00002 2.50812 R13 2.03940 -0.00000 0.00001 0.00000 0.00001 2.03941 R14 2.58766 -0.00002 0.00004 0.00000 0.00004 2.58770 R15 2.59448 0.00001 0.00000 -0.00002 -0.00002 2.59446 R16 3.74427 0.00006 -0.00001 0.00003 0.00002 3.74429 R17 2.03789 -0.00001 0.00003 -0.00002 0.00001 2.03789 R18 2.31598 -0.00009 0.00001 -0.00005 -0.00003 2.31595 R19 2.58153 0.00011 0.00020 -0.00001 0.00019 2.58172 R20 1.91586 -0.00001 0.00007 -0.00003 0.00004 1.91591 R21 2.76241 0.00002 -0.00014 0.00007 -0.00007 2.76234 R22 2.59850 0.00001 -0.00009 0.00006 -0.00003 2.59847 R23 2.06859 0.00000 -0.00001 0.00000 -0.00000 2.06858 R24 2.91222 0.00004 -0.00007 0.00014 0.00007 2.91230 R25 2.91299 0.00004 0.00010 0.00001 0.00011 2.91310 R26 2.06955 0.00001 -0.00000 0.00001 0.00001 2.06955 R27 2.06596 -0.00000 0.00000 -0.00001 -0.00000 2.06595 R28 3.46680 -0.00001 0.00000 -0.00001 -0.00001 3.46679 R29 3.56886 0.00002 0.00003 0.00008 0.00011 3.56897 R30 2.33145 0.00004 -0.00001 0.00004 0.00002 2.33148 R31 2.54431 0.00000 -0.00001 0.00000 -0.00001 2.54430 R32 1.91015 0.00001 0.00008 -0.00001 0.00007 1.91022 R33 2.74262 -0.00006 0.00023 -0.00014 0.00009 2.74271 R34 2.58559 -0.00000 0.00002 0.00000 0.00002 2.58561 R35 2.06885 0.00002 0.00005 0.00001 0.00006 2.06890 R36 2.90937 0.00006 -0.00020 0.00015 -0.00004 2.90932 R37 2.91562 -0.00004 0.00006 -0.00008 -0.00002 2.91560 R38 2.06779 0.00000 0.00003 -0.00002 0.00001 2.06780 R39 2.06547 -0.00001 0.00000 -0.00001 -0.00001 2.06546 R40 3.48228 -0.00000 0.00005 0.00000 0.00005 3.48233 R41 3.56244 0.00001 -0.00006 0.00004 -0.00002 3.56242 R42 2.33744 0.00014 -0.00011 0.00009 -0.00001 2.33743 R43 2.55571 -0.00013 0.00016 -0.00015 0.00000 2.55572 R44 1.93008 -0.00000 0.00006 -0.00002 0.00003 1.93011 R45 2.76625 0.00009 -0.00017 0.00015 -0.00002 2.76623 R46 2.06602 -0.00000 -0.00006 0.00002 -0.00004 2.06598 R47 2.90874 -0.00002 0.00011 -0.00008 0.00003 2.90878 R48 2.91493 -0.00003 -0.00003 -0.00003 -0.00006 2.91487 R49 2.06499 -0.00001 0.00008 -0.00004 0.00004 2.06503 R50 2.07490 0.00001 -0.00004 0.00002 -0.00002 2.07488 R51 2.82970 0.00002 -0.00003 0.00001 -0.00002 2.82968 R52 2.61360 -0.00001 -0.00000 -0.00001 -0.00001 2.61359 R53 2.61961 -0.00006 0.00011 -0.00010 0.00002 2.61963 R54 2.49551 0.00002 0.00003 -0.00000 0.00003 2.49554 R55 2.04059 -0.00000 -0.00001 0.00000 -0.00001 2.04058 R56 2.61693 -0.00004 0.00007 -0.00003 0.00004 2.61697 R57 2.58112 0.00012 -0.00024 0.00014 -0.00010 2.58102 R58 3.69731 0.00000 -0.00005 -0.00004 -0.00009 3.69722 R59 2.03681 0.00002 -0.00004 0.00002 -0.00002 2.03679 R60 2.33542 -0.00004 0.00001 -0.00001 -0.00000 2.33542 R61 2.56917 0.00008 -0.00006 0.00006 -0.00000 2.56917 R62 3.67651 -0.00006 0.00054 -0.00030 0.00024 3.67675 R63 3.84167 -0.00001 0.00005 -0.00002 0.00003 3.84170 R64 3.92047 0.00008 -0.00081 0.00042 -0.00039 3.92009 R65 3.85144 0.00001 -0.00003 0.00001 -0.00003 3.85141 R66 2.61623 0.00006 0.00002 0.00003 0.00005 2.61628 R67 2.64648 -0.00006 -0.00005 -0.00006 -0.00010 2.64638 R68 2.06257 -0.00001 0.00010 -0.00006 0.00005 2.06262 R69 2.61414 -0.00004 0.00002 -0.00003 -0.00001 2.61413 R70 2.63536 0.00002 0.00005 -0.00002 0.00004 2.63540 R71 2.04844 -0.00000 -0.00001 0.00000 -0.00001 2.04843 R72 2.63322 0.00001 -0.00014 0.00007 -0.00007 2.63315 R73 2.63252 0.00001 -0.00001 0.00001 -0.00000 2.63252 R74 2.04890 -0.00001 0.00004 -0.00003 0.00001 2.04891 R75 2.65091 -0.00004 0.00004 -0.00004 -0.00001 2.65090 R76 2.61304 0.00005 0.00003 0.00002 0.00005 2.61309 R77 2.04930 0.00000 -0.00002 0.00001 -0.00001 2.04928 R78 2.62440 -0.00000 -0.00015 0.00003 -0.00012 2.62427 R79 2.60735 0.00008 0.00010 0.00004 0.00014 2.60749 R80 2.75397 -0.00007 0.00010 -0.00012 -0.00002 2.75394 R81 2.59066 0.00001 -0.00005 0.00005 -0.00000 2.59066 R82 2.83561 -0.00002 -0.00013 0.00003 -0.00010 2.83551 R83 2.74587 0.00002 -0.00012 0.00006 -0.00006 2.74581 R84 2.83006 0.00001 -0.00004 0.00003 -0.00001 2.83005 R85 2.07395 0.00001 -0.00013 0.00006 -0.00007 2.07388 R86 2.08007 -0.00002 0.00014 -0.00008 0.00006 2.08013 R87 2.07360 0.00000 -0.00003 0.00002 -0.00001 2.07359 R88 2.93764 0.00002 -0.00015 0.00016 0.00001 2.93765 R89 2.06732 0.00001 0.00010 -0.00003 0.00007 2.06739 R90 2.07167 0.00000 -0.00000 0.00000 0.00000 2.07167 R91 2.92423 -0.00007 -0.00004 -0.00010 -0.00013 2.92410 R92 2.07369 -0.00004 0.00003 -0.00008 -0.00005 2.07364 R93 2.07092 0.00000 0.00001 0.00000 0.00001 2.07093 R94 2.37969 0.00007 0.00009 0.00001 0.00009 2.37978 R95 2.38395 0.00013 -0.00010 0.00009 -0.00001 2.38394 R96 2.57853 -0.00001 -0.00007 0.00002 -0.00005 2.57848 R97 2.59518 0.00001 0.00005 0.00002 0.00007 2.59526 R98 2.73252 0.00001 0.00002 -0.00000 0.00002 2.73254 R99 2.60316 0.00001 0.00001 0.00001 0.00002 2.60318 R100 2.83769 -0.00001 0.00000 -0.00001 -0.00001 2.83768 R101 2.75488 -0.00005 -0.00013 0.00004 -0.00009 2.75479 R102 2.83598 -0.00004 -0.00010 0.00004 -0.00006 2.83591 R103 2.07085 0.00000 -0.00002 0.00001 -0.00002 2.07083 R104 2.07740 -0.00000 -0.00000 -0.00000 -0.00000 2.07740 R105 2.06569 0.00000 0.00003 -0.00001 0.00003 2.06571 R106 2.90238 -0.00001 -0.00008 0.00002 -0.00006 2.90232 R107 2.06453 -0.00001 0.00005 -0.00003 0.00002 2.06455 R108 2.06661 0.00001 -0.00001 0.00001 -0.00000 2.06661 R109 2.06976 0.00001 -0.00000 0.00001 0.00001 2.06977 R110 2.07143 -0.00001 -0.00001 -0.00001 -0.00002 2.07142 R111 2.58250 -0.00004 0.00002 -0.00004 -0.00002 2.58248 R112 2.56836 0.00001 0.00007 -0.00002 0.00005 2.56842 R113 2.73655 0.00001 -0.00012 0.00005 -0.00007 2.73648 R114 2.60278 0.00001 0.00001 -0.00001 0.00001 2.60278 R115 2.83850 -0.00001 0.00000 -0.00002 -0.00002 2.83848 R116 2.75806 0.00000 -0.00001 -0.00001 -0.00001 2.75804 R117 2.83761 0.00001 0.00001 -0.00003 -0.00002 2.83759 R118 2.07560 -0.00002 0.00007 -0.00004 0.00003 2.07563 R119 2.07654 0.00001 -0.00004 0.00003 -0.00001 2.07652 R120 2.06497 0.00001 -0.00007 0.00003 -0.00004 2.06493 R121 2.90547 -0.00000 0.00005 -0.00003 0.00002 2.90549 R122 2.06321 -0.00000 -0.00003 0.00000 -0.00003 2.06318 R123 2.06669 -0.00000 -0.00000 -0.00001 -0.00001 2.06668 R124 2.07032 -0.00001 -0.00001 0.00001 0.00000 2.07033 R125 2.07245 -0.00001 0.00002 -0.00003 -0.00001 2.07244 R126 2.60776 -0.00008 -0.00007 -0.00006 -0.00013 2.60763 R127 2.56006 0.00007 0.00018 -0.00003 0.00015 2.56021 R128 2.75132 -0.00002 -0.00009 0.00004 -0.00005 2.75126 R129 2.58495 0.00003 -0.00005 0.00004 -0.00000 2.58494 R130 2.83393 0.00002 0.00001 0.00002 0.00003 2.83397 R131 2.76578 0.00002 0.00026 -0.00014 0.00012 2.76590 R132 2.83179 0.00004 -0.00005 0.00002 -0.00003 2.83176 R133 2.07593 -0.00000 0.00000 -0.00001 -0.00000 2.07593 R134 2.07656 0.00000 -0.00001 0.00000 -0.00001 2.07655 R135 2.06747 -0.00001 -0.00001 -0.00001 -0.00002 2.06745 R136 2.94019 0.00013 0.00007 0.00018 0.00025 2.94043 R137 2.07279 -0.00001 0.00002 -0.00002 -0.00000 2.07279 R138 2.07010 -0.00000 -0.00005 0.00002 -0.00003 2.07007 R139 2.97783 0.00015 -0.00160 0.00069 -0.00091 2.97692 R140 2.07606 -0.00003 0.00015 -0.00010 0.00005 2.07612 R141 2.06830 0.00002 -0.00002 0.00004 0.00002 2.06832 R142 2.37981 -0.00008 -0.00007 -0.00002 -0.00009 2.37971 R143 2.36452 -0.00018 0.00064 -0.00030 0.00034 2.36486 R144 2.32352 -0.00016 0.00013 -0.00012 0.00001 2.32353 R145 2.87608 -0.00001 0.00008 -0.00005 0.00003 2.87611 R146 2.06860 0.00001 0.00006 -0.00001 0.00005 2.06865 R147 2.07368 -0.00001 -0.00004 0.00000 -0.00004 2.07364 R148 2.06426 -0.00002 0.00000 -0.00003 -0.00003 2.06423 R149 1.90885 0.00002 0.00010 -0.00003 0.00007 1.90891 R150 1.90794 0.00002 0.00007 -0.00001 0.00006 1.90800 R151 2.31146 -0.00001 0.00002 -0.00000 0.00002 2.31147 R152 2.87897 -0.00000 -0.00003 -0.00000 -0.00003 2.87894 R153 2.06854 -0.00002 -0.00006 -0.00002 -0.00008 2.06845 R154 2.06835 0.00000 -0.00002 0.00000 -0.00001 2.06834 R155 2.06840 0.00002 0.00007 0.00003 0.00009 2.06849 R156 1.93961 -0.00004 0.00002 -0.00001 0.00001 1.93962 R157 1.90711 -0.00000 0.00001 -0.00000 0.00001 1.90712 R158 2.32119 -0.00001 -0.00007 0.00002 -0.00005 2.32114 R159 2.87089 0.00003 -0.00004 0.00006 0.00002 2.87091 R160 2.06914 -0.00004 0.00014 -0.00011 0.00003 2.06918 R161 2.07030 0.00003 0.00003 0.00004 0.00007 2.07037 R162 2.06454 0.00001 -0.00001 0.00001 0.00000 2.06454 R163 1.92945 0.00002 -0.00010 0.00006 -0.00004 1.92941 R164 1.91414 0.00001 -0.00003 0.00002 -0.00001 1.91413 A1 1.97656 0.00006 0.00002 0.00011 0.00013 1.97669 A2 2.02460 -0.00001 -0.00007 0.00002 -0.00005 2.02455 A3 2.08719 -0.00004 0.00041 -0.00027 0.00014 2.08734 A4 1.90010 0.00001 -0.00037 0.00024 -0.00013 1.89997 A5 1.91318 0.00013 -0.00005 0.00011 0.00007 1.91325 A6 1.98797 -0.00008 0.00022 -0.00016 0.00007 1.98803 A7 1.90380 -0.00002 0.00025 -0.00009 0.00016 1.90396 A8 1.84534 0.00003 -0.00001 0.00005 0.00003 1.84538 A9 1.91102 -0.00007 -0.00004 -0.00015 -0.00019 1.91082 A10 1.89187 -0.00011 0.00007 -0.00011 -0.00003 1.89183 A11 1.87212 -0.00003 0.00001 -0.00006 -0.00005 1.87207 A12 1.95284 0.00025 -0.00011 0.00027 0.00016 1.95300 A13 1.87617 0.00003 -0.00009 0.00003 -0.00006 1.87612 A14 1.91382 -0.00000 -0.00038 0.00029 -0.00009 1.91373 A15 1.95424 -0.00014 0.00050 -0.00044 0.00006 1.95430 A16 2.08993 0.00008 -0.00002 0.00010 0.00008 2.09001 A17 2.28324 -0.00005 0.00001 -0.00006 -0.00004 2.28319 A18 1.90484 -0.00002 -0.00002 0.00003 0.00001 1.90485 A19 1.81770 0.00002 0.00003 -0.00001 0.00002 1.81772 A20 2.15735 -0.00000 -0.00000 0.00001 0.00001 2.15735 A21 1.99367 0.00001 -0.00004 0.00001 -0.00003 1.99364 A22 2.13177 -0.00001 0.00007 -0.00004 0.00003 2.13180 A23 1.81946 -0.00003 0.00001 -0.00001 -0.00000 1.81946 A24 2.22075 -0.00000 -0.00026 0.00011 -0.00016 2.22059 A25 2.22198 0.00004 -0.00003 0.00002 -0.00001 2.22197 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Maximum Force 0.000275 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.031378 0.010000 NO RMS Displacement 0.002487 0.006667 YES Predicted change in Energy=-2.702577D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 05:47:22 2025, MaxMem= 4026531840 cpu: 11.3 elap: 0.7 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.444803 6.370968 18.189126 2 1 0 21.879036 5.438941 18.185643 3 6 0 21.303399 6.938531 19.533113 4 1 0 20.238109 7.043457 19.762691 5 6 0 21.958243 5.982696 20.576730 6 1 0 23.049588 6.050565 20.472007 7 1 0 21.699134 6.360259 21.570107 8 6 0 21.521481 4.563665 20.385368 9 7 0 22.020201 3.827433 19.320091 10 6 0 21.341977 2.687563 19.367783 11 1 0 21.498819 1.869978 18.681017 12 7 0 20.438282 2.613904 20.393956 13 6 0 20.560133 3.819875 21.038720 14 1 0 19.963034 4.066305 21.902263 15 6 0 21.901185 8.343998 19.680619 16 8 0 21.648803 9.047739 20.651710 17 7 0 13.087376 3.013168 26.344839 18 1 0 13.578628 2.909556 27.225655 19 6 0 13.914537 2.833522 25.153079 20 1 0 14.206556 3.804649 24.740902 21 6 0 15.164976 2.010778 25.519886 22 1 0 14.860218 1.054051 25.957114 23 1 0 15.739183 1.787659 24.616719 24 16 0 16.292261 2.818460 26.720905 25 6 0 13.189815 2.101011 24.006530 26 8 0 13.502178 2.369358 22.843520 27 7 0 12.210625 3.592102 20.080476 28 1 0 12.968302 4.224769 20.298337 29 6 0 12.335414 2.771374 18.889954 30 1 0 11.493021 2.972162 18.220119 31 6 0 13.671937 3.038004 18.173837 32 1 0 14.501574 2.731202 18.817983 33 1 0 13.700501 2.431611 17.264932 34 16 0 13.905246 4.820621 17.769309 35 6 0 12.257653 1.259659 19.188480 36 8 0 11.762892 0.489426 18.356671 37 7 0 12.822274 0.854463 20.348687 38 1 0 13.073940 1.534521 21.067982 39 6 0 12.847896 -0.560670 20.722221 40 1 0 12.980677 -1.130282 19.798559 41 6 0 14.001323 -0.893319 21.685687 42 1 0 13.875630 -0.328204 22.612501 43 1 0 13.897577 -1.955290 21.944558 44 6 0 15.362445 -0.646381 21.112467 45 7 0 15.908336 -1.471160 20.145737 46 6 0 17.101241 -0.951180 19.920931 47 1 0 17.819042 -1.367492 19.229933 48 7 0 17.398319 0.158484 20.694349 49 6 0 16.270860 0.347643 21.441682 50 1 0 16.171228 1.163981 22.138366 51 6 0 11.465138 -0.885771 21.323502 52 8 0 11.218704 -0.849083 22.533977 53 26 0 19.017017 1.256289 20.644574 54 6 0 20.750126 -1.049152 18.816687 55 6 0 20.300370 0.037385 23.509968 56 6 0 17.262485 3.635228 22.434155 57 6 0 17.698011 2.535054 17.744038 58 7 0 20.259634 -0.179746 21.067973 59 6 0 20.904233 -1.043820 20.192547 60 6 0 21.754189 -1.981850 20.914672 61 6 0 21.615374 -1.674826 22.243536 62 6 0 20.691328 -0.556324 22.323257 63 6 0 22.261770 -2.348107 23.414719 64 6 0 22.608968 -3.037367 20.276940 65 6 0 24.040546 -2.562079 19.901080 66 6 0 25.119555 -2.803643 20.983545 67 8 0 26.247474 -2.295271 20.748477 68 8 0 24.851541 -3.505189 21.997180 69 7 0 18.811658 1.748664 22.606268 70 6 0 19.423855 1.113391 23.647145 71 6 0 19.046951 1.701443 24.913262 72 6 0 18.180938 2.730382 24.615048 73 6 0 18.044799 2.742290 23.163694 74 6 0 19.541719 1.233015 26.251430 75 6 0 17.494012 3.683605 25.548644 76 6 0 18.445496 4.512503 26.424096 77 7 0 17.731884 2.815183 20.173936 78 6 0 17.119389 3.667802 21.048838 79 6 0 16.283976 4.617306 20.343525 80 6 0 16.416262 4.323565 19.004397 81 6 0 17.320363 3.180174 18.931070 82 6 0 15.443008 5.664336 21.016339 83 6 0 15.782751 4.984230 17.814037 84 6 0 16.096370 6.482528 17.670115 85 7 0 19.175967 0.805599 18.663316 86 6 0 18.539463 1.444889 17.619146 87 6 0 18.903097 0.826846 16.352080 88 6 0 19.775478 -0.185324 16.644650 89 6 0 19.925516 -0.172639 18.100536 90 6 0 18.388215 1.255841 15.010487 91 6 0 20.462224 -1.166378 15.743859 92 6 0 19.875360 -2.605888 15.811473 93 6 0 20.964281 -3.702607 16.116575 94 8 0 21.878620 -3.355698 16.909952 95 8 0 20.759033 -4.802209 15.555483 96 1 0 17.298073 1.142067 14.936844 97 1 0 18.616507 2.309743 14.799128 98 1 0 18.834126 0.655307 14.212074 99 1 0 14.864902 5.229096 21.842651 100 1 0 16.055138 6.472530 21.440117 101 1 0 14.735208 6.116545 20.317375 102 1 0 19.629314 0.141119 26.282241 103 1 0 20.536024 1.639841 26.484538 104 1 0 18.859059 1.527236 27.052891 105 1 0 22.550503 -1.622662 24.185923 106 1 0 21.577802 -3.068695 23.888649 107 1 0 23.164412 -2.882745 23.093068 108 1 0 19.146368 -2.680209 16.630033 109 1 0 19.340063 -2.863358 14.892172 110 1 0 15.743732 7.055181 18.532532 111 1 0 17.177632 6.635401 17.581934 112 1 0 15.618053 6.890571 16.771537 113 1 0 19.051372 3.879015 27.077989 114 1 0 19.127165 5.075499 25.777575 115 1 0 17.889445 5.222988 27.046635 116 1 0 24.357131 -3.100881 18.999091 117 1 0 24.050130 -1.499965 19.631275 118 1 0 20.428114 -0.798860 14.710953 119 1 0 21.517749 -1.243343 16.026562 120 1 0 22.719742 -3.880715 20.964954 121 1 0 22.127825 -3.406235 19.363555 122 1 0 17.281732 2.917271 16.818501 123 1 0 16.705036 4.382278 22.987992 124 1 0 20.725004 -0.375113 24.418014 125 1 0 21.290969 -1.802618 18.241247 126 1 0 16.131270 4.490635 16.904694 127 1 0 16.878926 4.381153 24.975340 128 6 0 20.457908 6.578112 17.258852 129 8 0 19.630599 7.483017 17.351155 130 6 0 20.455176 5.584273 16.106170 131 1 0 21.463152 5.249650 15.840943 132 1 0 19.882055 4.697553 16.405135 133 1 0 19.970962 6.038060 15.238510 134 7 0 22.785122 8.707315 18.704340 135 1 0 22.807413 8.169344 17.849646 136 1 0 23.104599 9.665080 18.696801 137 6 0 12.025048 3.886128 26.331892 138 8 0 11.575819 4.364033 25.299435 139 6 0 11.412470 4.192178 27.692791 140 1 0 10.356374 3.904993 27.675822 141 1 0 11.906474 3.679935 28.524375 142 1 0 11.454277 5.272733 27.862502 143 7 0 12.331354 1.129066 24.368631 144 1 0 11.918567 0.492455 23.677377 145 1 0 12.111307 1.001262 25.345226 146 6 0 11.010767 3.728305 20.723817 147 8 0 10.028391 3.062847 20.406305 148 6 0 10.992872 4.735057 21.861427 149 1 0 11.274939 4.254113 22.803801 150 1 0 11.683592 5.568556 21.692581 151 1 0 9.976360 5.121446 21.966196 152 7 0 10.524116 -1.189137 20.390329 153 1 0 10.719547 -0.881672 19.436538 154 1 0 9.561723 -1.153426 20.704209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243371 0.0160412 0.0153191 Leave Link 202 at Tue Apr 1 05:47:22 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18656.8398530534 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 05:47:22 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74630 LenP2D= 215321. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1283 1290 1298 1304 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 05:47:25 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 05:47:26 2025, MaxMem= 4026531840 cpu: 2.6 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000215 -0.001046 0.000363 Rot= 1.000000 0.000004 -0.000005 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92712774271 Leave Link 401 at Tue Apr 1 05:47:36 2025, MaxMem= 4026531840 cpu: 183.1 elap: 10.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80093838783 DIIS: error= 2.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80093838783 IErMin= 1 ErrMin= 2.57D-04 ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-05 BMatP= 2.96D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 RMSDP=6.81D-06 MaxDP=1.15D-03 OVMax= 1.21D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.81D-06 CP: 1.00D+00 E= -4819.80099655917 Delta-E= -0.000058171339 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80099655917 IErMin= 2 ErrMin= 3.18D-05 ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-07 BMatP= 2.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-01 0.107D+01 Coeff: -0.661D-01 0.107D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=8.39D-04 DE=-5.82D-05 OVMax= 3.10D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 1.04D+00 E= -4819.80098820963 Delta-E= 0.000008349543 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80099655917 IErMin= 2 ErrMin= 3.18D-05 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 5.67D-07 IDIUse=3 WtCom= 4.90D-01 WtEn= 5.10D-01 Coeff-Com: -0.648D-01 0.948D+00 0.117D+00 Coeff-En: 0.000D+00 0.912D+00 0.883D-01 Coeff: -0.318D-01 0.930D+00 0.102D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.75D-06 MaxDP=1.58D-03 DE= 8.35D-06 OVMax= 3.96D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 1.00D+00 1.08D+00 -1.73D-01 E= -4819.80098765734 Delta-E= 0.000000552289 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80099655917 IErMin= 2 ErrMin= 3.18D-05 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 5.67D-07 IDIUse=3 WtCom= 4.59D-01 WtEn= 5.41D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.551D-01 0.711D+00 0.193D+00 0.151D+00 Coeff-En: 0.000D+00 0.751D+00 0.145D+00 0.103D+00 Coeff: -0.253D-01 0.733D+00 0.167D+00 0.125D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=1.04D-03 DE= 5.52D-07 OVMax= 5.35D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 1.00D+00 1.10D+00 9.12D-02 -4.54D-01 E= -4819.80099294906 Delta-E= -0.000005291724 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80099655917 IErMin= 2 ErrMin= 3.18D-05 ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-06 BMatP= 5.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-01 0.579D+00 0.166D+00 0.172D+00 0.130D+00 Coeff: -0.474D-01 0.579D+00 0.166D+00 0.172D+00 0.130D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=5.43D-04 DE=-5.29D-06 OVMax= 2.98D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.32D-07 CP: 1.00D+00 1.09D+00 2.20D-01 2.09D-01 6.94D-03 E= -4819.80099723468 Delta-E= -0.000004285619 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4819.80099723468 IErMin= 6 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 5.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.246D+00 0.961D-01 0.124D+00 0.170D+00 0.386D+00 Coeff: -0.217D-01 0.246D+00 0.961D-01 0.124D+00 0.170D+00 0.386D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=1.58D-04 DE=-4.29D-06 OVMax= 1.05D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 1.10D+00 2.53D-02 2.18D-01 2.40D-01 CP: 6.02D-01 E= -4819.80099730752 Delta-E= -0.000000072840 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80099730752 IErMin= 7 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 2.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.113D+00 0.663D-01 0.680D-01 0.137D+00 0.369D+00 Coeff-Com: 0.258D+00 Coeff: -0.108D-01 0.113D+00 0.663D-01 0.680D-01 0.137D+00 0.369D+00 Coeff: 0.258D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.19D-07 MaxDP=1.03D-04 DE=-7.28D-08 OVMax= 7.08D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.10D+00 1.89D-01 9.44D-02 2.32D-01 CP: 8.14D-01 4.03D-01 E= -4819.80099749268 Delta-E= -0.000000185162 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80099749268 IErMin= 8 ErrMin= 5.32D-06 ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.326D-01 0.353D-01 0.389D-01 0.765D-01 0.224D+00 Coeff-Com: 0.251D+00 0.346D+00 Coeff: -0.372D-02 0.326D-01 0.353D-01 0.389D-01 0.765D-01 0.224D+00 Coeff: 0.251D+00 0.346D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=2.67D-05 DE=-1.85D-07 OVMax= 1.90D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.82D-08 CP: 1.00D+00 1.10D+00 1.44D-01 1.41D-01 2.24D-01 CP: 8.94D-01 5.64D-01 7.12D-01 E= -4819.80099752463 Delta-E= -0.000000031949 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80099752463 IErMin= 9 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.759D-02 0.146D-01 0.138D-01 0.267D-01 0.640D-01 Coeff-Com: 0.149D+00 0.298D+00 0.441D+00 Coeff: 0.139D-03-0.759D-02 0.146D-01 0.138D-01 0.267D-01 0.640D-01 Coeff: 0.149D+00 0.298D+00 0.441D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.07D-05 DE=-3.19D-08 OVMax= 9.58D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.36D-08 CP: 1.00D+00 1.10D+00 1.50D-01 1.32D-01 2.38D-01 CP: 9.71D-01 6.43D-01 1.01D+00 8.09D-01 E= -4819.80099753043 Delta-E= -0.000000005799 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80099753043 IErMin= 9 ErrMin= 1.52D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 3.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.162D-01 0.460D-02 0.191D-02-0.784D-03-0.338D-01 Coeff-Com: 0.517D-01 0.118D+00 0.370D+00 0.504D+00 Coeff: 0.123D-02-0.162D-01 0.460D-02 0.191D-02-0.784D-03-0.338D-01 Coeff: 0.517D-01 0.118D+00 0.370D+00 0.504D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.60D-08 MaxDP=1.84D-05 DE=-5.80D-09 OVMax= 8.87D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 1.11D+00 1.43D-01 1.37D-01 2.42D-01 CP: 1.05D+00 7.30D-01 1.14D+00 1.17D+00 1.13D+00 E= -4819.80099753132 Delta-E= -0.000000000891 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80099753132 IErMin=11 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-03-0.792D-02 0.157D-02-0.285D-02-0.845D-02-0.684D-01 Coeff-Com: -0.219D-01-0.510D-01 0.847D-01 0.312D+00 0.762D+00 Coeff: 0.764D-03-0.792D-02 0.157D-02-0.285D-02-0.845D-02-0.684D-01 Coeff: -0.219D-01-0.510D-01 0.847D-01 0.312D+00 0.762D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.56D-08 MaxDP=2.23D-05 DE=-8.91D-10 OVMax= 1.05D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.11D+00 1.41D-01 1.32D-01 2.52D-01 CP: 1.13D+00 8.14D-01 1.37D+00 1.46D+00 1.61D+00 CP: 1.06D+00 E= -4819.80099753412 Delta-E= -0.000000002798 Rises=F Damp=F DIIS: error= 7.53D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80099753412 IErMin=12 ErrMin= 7.53D-07 ErrMax= 7.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-10 BMatP= 7.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-04 0.246D-02 0.102D-02-0.285D-02-0.675D-02-0.545D-01 Coeff-Com: -0.476D-01-0.128D+00-0.135D+00-0.461D-01 0.707D+00 0.710D+00 Coeff: -0.305D-04 0.246D-02 0.102D-02-0.285D-02-0.675D-02-0.545D-01 Coeff: -0.476D-01-0.128D+00-0.135D+00-0.461D-01 0.707D+00 0.710D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.34D-08 MaxDP=2.20D-05 DE=-2.80D-09 OVMax= 1.04D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.11D+00 1.38D-01 1.33D-01 2.57D-01 CP: 1.22D+00 9.03D-01 1.58D+00 1.78D+00 2.02D+00 CP: 1.70D+00 9.19D-01 E= -4819.80099753499 Delta-E= -0.000000000869 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80099753499 IErMin=13 ErrMin= 3.79D-07 ErrMax= 3.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-11 BMatP= 2.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03 0.420D-02 0.109D-02-0.119D-02-0.176D-02-0.276D-01 Coeff-Com: -0.284D-01-0.905D-01-0.124D+00-0.125D+00 0.362D+00 0.575D+00 Coeff-Com: 0.457D+00 Coeff: -0.238D-03 0.420D-02 0.109D-02-0.119D-02-0.176D-02-0.276D-01 Coeff: -0.284D-01-0.905D-01-0.124D+00-0.125D+00 0.362D+00 0.575D+00 Coeff: 0.457D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=7.31D-06 DE=-8.69D-10 OVMax= 3.47D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 7.42D-09 CP: 1.00D+00 1.11D+00 1.36D-01 1.31D-01 2.62D-01 CP: 1.24D+00 9.34D-01 1.65D+00 1.89D+00 2.19D+00 CP: 1.85D+00 1.22D+00 6.80D-01 E= -4819.80099753444 Delta-E= 0.000000000553 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4819.80099753499 IErMin=14 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 9.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.300D-02 0.875D-03-0.241D-03 0.203D-03-0.110D-01 Coeff-Com: -0.117D-01-0.468D-01-0.715D-01-0.944D-01 0.131D+00 0.317D+00 Coeff-Com: 0.397D+00 0.386D+00 Coeff: -0.197D-03 0.300D-02 0.875D-03-0.241D-03 0.203D-03-0.110D-01 Coeff: -0.117D-01-0.468D-01-0.715D-01-0.944D-01 0.131D+00 0.317D+00 Coeff: 0.397D+00 0.386D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=2.42D-06 DE= 5.53D-10 OVMax= 1.17D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.48D-09 CP: 1.00D+00 1.11D+00 1.35D-01 1.31D-01 2.63D-01 CP: 1.25D+00 9.43D-01 1.67D+00 1.92D+00 2.24D+00 CP: 1.94D+00 1.30D+00 1.01D+00 8.17D-01 E= -4819.80099753528 Delta-E= -0.000000000848 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80099753528 IErMin=15 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 2.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-04 0.758D-03 0.576D-03-0.820D-04 0.601D-03 0.116D-03 Coeff-Com: 0.722D-03-0.579D-02-0.114D-01-0.255D-01-0.216D-01 0.444D-01 Coeff-Com: 0.125D+00 0.266D+00 0.627D+00 Coeff: -0.593D-04 0.758D-03 0.576D-03-0.820D-04 0.601D-03 0.116D-03 Coeff: 0.722D-03-0.579D-02-0.114D-01-0.255D-01-0.216D-01 0.444D-01 Coeff: 0.125D+00 0.266D+00 0.627D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.87D-09 MaxDP=1.54D-06 DE=-8.48D-10 OVMax= 6.29D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.74D-09 CP: 1.00D+00 1.11D+00 1.35D-01 1.31D-01 2.63D-01 CP: 1.25D+00 9.48D-01 1.68D+00 1.94D+00 2.27D+00 CP: 1.99D+00 1.42D+00 1.16D+00 1.17D+00 1.21D+00 E= -4819.80099753578 Delta-E= -0.000000000491 Rises=F Damp=F DIIS: error= 6.96D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80099753578 IErMin=16 ErrMin= 6.96D-08 ErrMax= 6.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-04-0.726D-03 0.261D-03-0.158D-03 0.355D-03 0.422D-02 Coeff-Com: 0.549D-02 0.148D-01 0.215D-01 0.233D-01-0.708D-01-0.961D-01 Coeff-Com: -0.727D-01 0.327D-01 0.402D+00 0.736D+00 Coeff: 0.409D-04-0.726D-03 0.261D-03-0.158D-03 0.355D-03 0.422D-02 Coeff: 0.549D-02 0.148D-01 0.215D-01 0.233D-01-0.708D-01-0.961D-01 Coeff: -0.727D-01 0.327D-01 0.402D+00 0.736D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.19D-09 MaxDP=1.44D-06 DE=-4.91D-10 OVMax= 3.89D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.32D-09 CP: 1.00D+00 1.11D+00 1.35D-01 1.31D-01 2.63D-01 CP: 1.26D+00 9.50D-01 1.69D+00 1.95D+00 2.29D+00 CP: 2.04D+00 1.52D+00 1.34D+00 1.53D+00 1.73D+00 CP: 1.35D+00 E= -4819.80099753482 Delta-E= 0.000000000953 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4819.80099753578 IErMin=17 ErrMin= 5.85D-08 ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 4.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-04-0.102D-02 0.488D-04-0.276D-03 0.249D-04 0.329D-02 Coeff-Com: 0.425D-02 0.150D-01 0.237D-01 0.350D-01-0.467D-01-0.101D+00 Coeff-Com: -0.123D+00-0.137D+00-0.510D-01 0.612D+00 0.766D+00 Coeff: 0.673D-04-0.102D-02 0.488D-04-0.276D-03 0.249D-04 0.329D-02 Coeff: 0.425D-02 0.150D-01 0.237D-01 0.350D-01-0.467D-01-0.101D+00 Coeff: -0.123D+00-0.137D+00-0.510D-01 0.612D+00 0.766D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.94D-09 MaxDP=1.63D-06 DE= 9.53D-10 OVMax= 4.03D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 9.40D-10 CP: 1.00D+00 1.11D+00 1.35D-01 1.31D-01 2.64D-01 CP: 1.26D+00 9.51D-01 1.69D+00 1.96D+00 2.30D+00 CP: 2.07D+00 1.62D+00 1.53D+00 1.90D+00 2.24D+00 CP: 2.28D+00 1.31D+00 E= -4819.80099753647 Delta-E= -0.000000001644 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.80099753647 IErMin=18 ErrMin= 2.93D-08 ErrMax= 2.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-13 BMatP= 2.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-04-0.350D-03-0.399D-04-0.253D-03-0.238D-03 0.282D-04 Coeff-Com: -0.121D-03 0.246D-02 0.483D-02 0.143D-01 0.613D-02-0.192D-01 Coeff-Com: -0.419D-01-0.150D+00-0.286D+00 0.198D-01 0.594D+00 0.856D+00 Coeff: 0.281D-04-0.350D-03-0.399D-04-0.253D-03-0.238D-03 0.282D-04 Coeff: -0.121D-03 0.246D-02 0.483D-02 0.143D-01 0.613D-02-0.192D-01 Coeff: -0.419D-01-0.150D+00-0.286D+00 0.198D-01 0.594D+00 0.856D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=1.48D-06 DE=-1.64D-09 OVMax= 3.89D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 7.47D-10 CP: 1.00D+00 1.11D+00 1.35D-01 1.31D-01 2.64D-01 CP: 1.26D+00 9.51D-01 1.69D+00 1.96D+00 2.31D+00 CP: 2.10D+00 1.71D+00 1.69D+00 2.26D+00 2.75D+00 CP: 3.00D+00 2.23D+00 1.29D+00 E= -4819.80099753621 Delta-E= 0.000000000258 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -4819.80099753647 IErMin=19 ErrMin= 1.44D-08 ErrMax= 1.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 8.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-05 0.107D-03-0.314D-04-0.160D-03-0.225D-03-0.120D-02 Coeff-Com: -0.179D-02-0.391D-02-0.554D-02-0.145D-02 0.238D-01 0.237D-01 Coeff-Com: 0.181D-01-0.877D-01-0.216D+00-0.232D+00 0.218D+00 0.749D+00 Coeff-Com: 0.517D+00 Coeff: -0.223D-05 0.107D-03-0.314D-04-0.160D-03-0.225D-03-0.120D-02 Coeff: -0.179D-02-0.391D-02-0.554D-02-0.145D-02 0.238D-01 0.237D-01 Coeff: 0.181D-01-0.877D-01-0.216D+00-0.232D+00 0.218D+00 0.749D+00 Coeff: 0.517D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.14D-09 MaxDP=7.03D-07 DE= 2.58D-10 OVMax= 1.88D-06 SCF Done: E(RB3LYP) = -4819.80099754 A.U. after 19 cycles NFock= 19 Conv=0.21D-08 -V/T= 2.0168 KE= 4.740368566493D+03 PE=-4.868184833893D+04 EE= 2.046483892185D+04 Leave Link 502 at Tue Apr 1 05:54:35 2025, MaxMem= 4026531840 cpu: 7530.2 elap: 419.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 05:54:35 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74630 LenP2D= 215321. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 05:54:36 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 05:54:36 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 05:55:55 2025, MaxMem= 4026531840 cpu: 1417.3 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61464069D+01 1.70278074D+00-7.27953248D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000168367 0.000034432 0.000125207 2 1 0.000066285 -0.000046773 -0.000029024 3 6 -0.000093168 0.000017258 -0.000198548 4 1 0.000004739 0.000007459 0.000021721 5 6 0.000138505 -0.000075944 0.000082070 6 1 -0.000019198 0.000021978 0.000004875 7 1 -0.000024291 -0.000036491 -0.000003080 8 6 -0.000052463 -0.000038193 -0.000006142 9 7 -0.000008377 0.000006143 0.000057467 10 6 -0.000082837 0.000028286 -0.000023736 11 1 0.000004952 -0.000007946 0.000012571 12 7 0.000070929 -0.000019458 -0.000033462 13 6 0.000058479 -0.000009822 0.000053256 14 1 -0.000039349 0.000023453 -0.000048456 15 6 -0.000137040 0.000048683 0.000184843 16 8 0.000046601 -0.000002078 -0.000095022 17 7 0.000072810 0.000022108 0.000025137 18 1 -0.000033502 0.000002755 0.000002097 19 6 -0.000050775 -0.000007926 -0.000079635 20 1 0.000019824 -0.000002320 0.000003737 21 6 0.000114214 -0.000001240 0.000036434 22 1 -0.000012882 -0.000005191 -0.000007938 23 1 0.000008103 -0.000002528 0.000003303 24 16 -0.000056936 -0.000006129 0.000011617 25 6 0.000041108 -0.000007572 0.000003887 26 8 0.000000329 0.000006345 -0.000014188 27 7 0.000027049 -0.000061433 0.000009493 28 1 -0.000008782 0.000029786 -0.000038560 29 6 -0.000094363 0.000003739 0.000131628 30 1 0.000017187 0.000006506 -0.000034487 31 6 0.000031784 -0.000042288 -0.000010432 32 1 0.000006716 0.000036033 -0.000008715 33 1 -0.000008910 0.000010712 0.000001513 34 16 0.000003376 0.000003271 -0.000036412 35 6 0.000156308 0.000076752 0.000197486 36 8 -0.000079149 -0.000060486 -0.000102655 37 7 -0.000064196 0.000132796 -0.000075194 38 1 0.000030153 0.000027228 -0.000049553 39 6 -0.000054539 -0.000088226 0.000072984 40 1 0.000024476 -0.000003987 -0.000007493 41 6 -0.000008240 0.000063215 -0.000023940 42 1 0.000018404 -0.000018898 -0.000012076 43 1 -0.000027068 -0.000002332 0.000018445 44 6 0.000066956 -0.000004714 0.000009919 45 7 -0.000008759 0.000031744 -0.000014760 46 6 -0.000016972 0.000061086 0.000020764 47 1 0.000003444 -0.000009268 0.000003052 48 7 0.000139618 -0.000084890 -0.000143223 49 6 -0.000156307 -0.000033873 0.000054400 50 1 -0.000013664 0.000028514 0.000000319 51 6 0.000080080 -0.000213282 0.000084140 52 8 0.000005887 0.000137998 -0.000019365 53 26 0.000057926 -0.000145310 0.000139298 54 6 -0.000015984 0.000033396 -0.000060766 55 6 0.000023928 -0.000018624 -0.000053249 56 6 -0.000014293 0.000001178 0.000018387 57 6 -0.000032138 0.000050129 0.000043923 58 7 -0.000020991 0.000097081 -0.000089265 59 6 0.000047227 -0.000025040 0.000093966 60 6 -0.000105019 0.000073822 -0.000125371 61 6 0.000050632 -0.000018329 0.000030231 62 6 -0.000093681 -0.000029423 0.000112562 63 6 -0.000036029 -0.000036354 0.000004360 64 6 -0.000004868 -0.000107378 0.000037404 65 6 0.000019662 -0.000002089 0.000069589 66 6 0.000046797 0.000106485 -0.000167512 67 8 0.000007115 0.000012955 0.000009274 68 8 -0.000062974 -0.000085024 0.000109676 69 7 0.000061249 0.000041461 -0.000022425 70 6 -0.000020205 0.000010751 0.000016257 71 6 -0.000009509 -0.000023243 0.000001629 72 6 0.000007370 0.000009318 0.000000324 73 6 -0.000016236 0.000008004 0.000028374 74 6 0.000001141 -0.000008495 -0.000009801 75 6 0.000015156 0.000001657 -0.000041523 76 6 -0.000031720 0.000027613 -0.000008356 77 7 -0.000084999 0.000124649 0.000078177 78 6 -0.000030196 -0.000011542 -0.000022500 79 6 0.000054222 0.000034294 -0.000029986 80 6 -0.000054720 -0.000031184 -0.000001132 81 6 0.000061287 0.000005367 -0.000065663 82 6 -0.000021444 -0.000048383 0.000040888 83 6 -0.000000952 -0.000006523 0.000027016 84 6 -0.000004140 -0.000021761 0.000018755 85 7 -0.000031733 -0.000002203 -0.000053833 86 6 -0.000004309 -0.000073968 0.000078869 87 6 0.000057697 0.000035376 -0.000053243 88 6 0.000056550 -0.000089009 0.000165359 89 6 -0.000003301 0.000014841 -0.000031398 90 6 -0.000011918 0.000004389 -0.000006400 91 6 -0.000008312 0.000030047 -0.000069417 92 6 -0.000211909 0.000047285 0.000112222 93 6 -0.000079023 -0.000275251 -0.000287391 94 8 0.000066758 -0.000140706 -0.000012933 95 8 0.000164348 0.000187106 0.000221915 96 1 0.000001054 -0.000003771 0.000011685 97 1 0.000000708 0.000002213 -0.000008028 98 1 -0.000003673 0.000012069 -0.000004420 99 1 0.000010607 -0.000012880 -0.000018623 100 1 0.000002005 0.000020451 -0.000005222 101 1 0.000009431 0.000021911 -0.000010893 102 1 0.000009724 0.000000090 0.000000472 103 1 -0.000001634 0.000006410 0.000001542 104 1 -0.000004859 -0.000001942 0.000002722 105 1 0.000011661 0.000006518 0.000024829 106 1 0.000016899 0.000022797 -0.000025822 107 1 0.000014938 -0.000004018 0.000004169 108 1 0.000024402 0.000040517 -0.000034363 109 1 0.000026729 0.000007053 -0.000038205 110 1 -0.000005685 -0.000012230 0.000004622 111 1 -0.000018498 0.000025403 -0.000019524 112 1 0.000017844 -0.000001106 0.000001604 113 1 0.000004973 -0.000010676 -0.000002773 114 1 0.000016067 0.000003178 0.000011696 115 1 0.000003209 -0.000000429 -0.000000025 116 1 -0.000022849 0.000025923 0.000020813 117 1 0.000045027 -0.000005012 -0.000023045 118 1 -0.000008033 0.000006896 0.000011328 119 1 0.000012428 0.000054904 -0.000001820 120 1 0.000021512 0.000007222 -0.000016356 121 1 -0.000030445 0.000026058 0.000006610 122 1 -0.000012920 -0.000002245 -0.000003603 123 1 0.000005039 -0.000011592 -0.000005548 124 1 0.000010049 0.000002386 -0.000004097 125 1 0.000013173 0.000012140 -0.000016338 126 1 -0.000004800 -0.000004571 -0.000003666 127 1 0.000006941 -0.000000319 0.000026324 128 6 -0.000276589 0.000202692 -0.000161415 129 8 0.000129451 -0.000104776 0.000008095 130 6 -0.000005778 0.000025965 0.000029655 131 1 0.000001102 0.000004077 -0.000007432 132 1 0.000027622 -0.000028849 -0.000006042 133 1 -0.000000177 -0.000013391 0.000021976 134 7 0.000152918 -0.000043884 -0.000017065 135 1 -0.000056499 0.000019935 -0.000014818 136 1 -0.000022139 0.000012127 -0.000007318 137 6 -0.000049499 -0.000017877 0.000008757 138 8 -0.000011078 -0.000033120 0.000005560 139 6 -0.000047718 -0.000037480 -0.000009514 140 1 0.000017347 0.000041922 -0.000018985 141 1 0.000001431 -0.000008494 -0.000002245 142 1 0.000038356 0.000023050 0.000032482 143 7 -0.000036936 -0.000003943 -0.000107765 144 1 -0.000000610 -0.000009742 0.000105743 145 1 -0.000006677 -0.000027183 -0.000011598 146 6 0.000012926 0.000044979 -0.000084296 147 8 -0.000015983 -0.000033240 0.000003475 148 6 0.000010335 -0.000070490 0.000137746 149 1 -0.000022229 0.000040496 -0.000040082 150 1 -0.000005154 0.000020513 -0.000049010 151 1 0.000001531 0.000008484 -0.000003903 152 7 -0.000084230 -0.000014071 -0.000038664 153 1 0.000021429 0.000020421 -0.000046044 154 1 -0.000007555 0.000016173 0.000024109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287391 RMS 0.000060206 Leave Link 716 at Tue Apr 1 05:55:55 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000303840 RMS 0.000046397 Search for a local minimum. Step number 39 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46397D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 DE= -3.11D-06 DEPred=-2.70D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 1.1382D+00 1.0027D-01 Trust test= 1.15D+00 RLast= 3.34D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 1 ITU= 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00046 0.00053 0.00124 0.00222 0.00251 Eigenvalues --- 0.00266 0.00279 0.00312 0.00330 0.00366 Eigenvalues --- 0.00407 0.00443 0.00482 0.00487 0.00545 Eigenvalues --- 0.00572 0.00654 0.00676 0.00712 0.00723 Eigenvalues --- 0.00768 0.00785 0.00790 0.00812 0.00870 Eigenvalues --- 0.00941 0.00972 0.01005 0.01069 0.01092 Eigenvalues --- 0.01148 0.01209 0.01268 0.01286 0.01296 Eigenvalues --- 0.01332 0.01365 0.01372 0.01404 0.01419 Eigenvalues --- 0.01422 0.01435 0.01467 0.01495 0.01517 Eigenvalues --- 0.01544 0.01582 0.01586 0.01606 0.01671 Eigenvalues --- 0.01687 0.01706 0.01759 0.01768 0.01825 Eigenvalues --- 0.01828 0.01872 0.01900 0.01904 0.01932 Eigenvalues --- 0.01947 0.01958 0.01967 0.01994 0.02006 Eigenvalues --- 0.02014 0.02041 0.02066 0.02075 0.02081 Eigenvalues --- 0.02099 0.02100 0.02129 0.02150 0.02171 Eigenvalues --- 0.02185 0.02196 0.02207 0.02220 0.02228 Eigenvalues --- 0.02318 0.02372 0.02374 0.02438 0.02526 Eigenvalues --- 0.02572 0.02597 0.02709 0.02751 0.02842 Eigenvalues --- 0.02976 0.03128 0.03147 0.03337 0.03386 Eigenvalues --- 0.03657 0.03856 0.03895 0.03969 0.04134 Eigenvalues --- 0.04208 0.04457 0.04478 0.04591 0.04644 Eigenvalues --- 0.04752 0.04777 0.04851 0.04981 0.05012 Eigenvalues --- 0.05076 0.05132 0.05198 0.05339 0.05364 Eigenvalues --- 0.05418 0.05420 0.05435 0.05457 0.05514 Eigenvalues --- 0.05596 0.05652 0.05656 0.05739 0.05759 Eigenvalues --- 0.05845 0.05959 0.06002 0.06055 0.06211 Eigenvalues --- 0.06277 0.06447 0.06680 0.06694 0.06839 Eigenvalues --- 0.06936 0.06939 0.06979 0.07083 0.07102 Eigenvalues --- 0.07108 0.07168 0.07195 0.07203 0.07208 Eigenvalues --- 0.07244 0.07305 0.07383 0.07394 0.07542 Eigenvalues --- 0.07576 0.07652 0.08011 0.08628 0.09224 Eigenvalues --- 0.09426 0.09496 0.09551 0.09593 0.09653 Eigenvalues --- 0.09762 0.10019 0.10585 0.11188 0.11277 Eigenvalues --- 0.11538 0.11719 0.12102 0.12493 0.12980 Eigenvalues --- 0.13027 0.13046 0.13305 0.13342 0.13488 Eigenvalues --- 0.14017 0.14220 0.14531 0.14653 0.15299 Eigenvalues --- 0.15674 0.15721 0.15757 0.15867 0.15895 Eigenvalues --- 0.15940 0.15962 0.15976 0.15984 0.15986 Eigenvalues --- 0.15989 0.15995 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16011 0.16013 0.16020 0.16024 0.16030 Eigenvalues --- 0.16047 0.16056 0.16070 0.16085 0.16135 Eigenvalues --- 0.16145 0.16234 0.16325 0.16518 0.16882 Eigenvalues --- 0.17211 0.17273 0.17570 0.17762 0.18236 Eigenvalues --- 0.18409 0.19028 0.19191 0.19283 0.19419 Eigenvalues --- 0.19538 0.19978 0.20184 0.20235 0.20833 Eigenvalues --- 0.21045 0.21207 0.21675 0.21847 0.21984 Eigenvalues --- 0.22035 0.22390 0.22749 0.22792 0.22954 Eigenvalues --- 0.23017 0.23227 0.23319 0.23356 0.23487 Eigenvalues --- 0.23700 0.23738 0.23787 0.23818 0.23851 Eigenvalues --- 0.23904 0.23938 0.24251 0.24299 0.24466 Eigenvalues --- 0.24563 0.24629 0.24738 0.24762 0.24825 Eigenvalues --- 0.24905 0.24919 0.24951 0.24960 0.24973 Eigenvalues --- 0.24983 0.24987 0.24996 0.24996 0.25002 Eigenvalues --- 0.25007 0.25017 0.25021 0.25076 0.25089 Eigenvalues --- 0.25140 0.25169 0.25405 0.25623 0.25755 Eigenvalues --- 0.26013 0.26249 0.26334 0.26515 0.26859 Eigenvalues --- 0.27192 0.27592 0.27872 0.27944 0.28355 Eigenvalues --- 0.28538 0.28666 0.28730 0.29021 0.29152 Eigenvalues --- 0.29695 0.30275 0.30376 0.30521 0.30583 Eigenvalues --- 0.30674 0.31307 0.31513 0.32038 0.32246 Eigenvalues --- 0.32344 0.32436 0.32489 0.32548 0.32748 Eigenvalues --- 0.32963 0.33102 0.33304 0.33434 0.33869 Eigenvalues --- 0.33877 0.33908 0.33925 0.33934 0.33946 Eigenvalues --- 0.33970 0.33981 0.33987 0.34012 0.34042 Eigenvalues --- 0.34064 0.34113 0.34135 0.34138 0.34177 Eigenvalues --- 0.34181 0.34189 0.34194 0.34206 0.34216 Eigenvalues --- 0.34221 0.34233 0.34268 0.34278 0.34289 Eigenvalues --- 0.34313 0.34323 0.34332 0.34375 0.34385 Eigenvalues --- 0.34398 0.34412 0.34426 0.34443 0.34460 Eigenvalues --- 0.34468 0.34478 0.34484 0.34498 0.34510 Eigenvalues --- 0.34513 0.34527 0.34538 0.34567 0.34592 Eigenvalues --- 0.34615 0.34632 0.34733 0.34865 0.34924 Eigenvalues --- 0.35173 0.35517 0.35619 0.35651 0.35739 Eigenvalues --- 0.35763 0.36075 0.36116 0.36128 0.36275 Eigenvalues --- 0.36368 0.36526 0.36720 0.37508 0.37731 Eigenvalues --- 0.38750 0.38807 0.38856 0.39386 0.39719 Eigenvalues --- 0.40056 0.40633 0.41811 0.42129 0.42467 Eigenvalues --- 0.42948 0.43248 0.43824 0.44672 0.44831 Eigenvalues --- 0.45048 0.45196 0.45258 0.45338 0.45457 Eigenvalues --- 0.45632 0.45891 0.45994 0.45997 0.46056 Eigenvalues --- 0.46188 0.46533 0.47248 0.47413 0.47891 Eigenvalues --- 0.48352 0.48541 0.48702 0.48978 0.49082 Eigenvalues --- 0.49259 0.50262 0.50578 0.50750 0.51285 Eigenvalues --- 0.51469 0.51863 0.52361 0.52643 0.53278 Eigenvalues --- 0.53309 0.54275 0.56420 0.58780 0.61427 Eigenvalues --- 0.61982 0.64301 0.76808 0.79653 0.81114 Eigenvalues --- 0.83923 0.90777 0.91261 0.91654 0.92285 Eigenvalues --- 0.93289 0.93611 0.93783 1.07786 1.46444 Eigenvalues --- 4.23279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.63373197D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.11D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2267456748D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.58D-07 Info= 0 Equed=N FErr= 6.15D-12 BErr= 7.87D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.55533 -1.42382 -0.03804 -0.08839 0.04597 RFO-DIIS coefs: -0.00534 -0.09220 0.00831 0.05293 -0.01474 Iteration 1 RMS(Cart)= 0.00458242 RMS(Int)= 0.00002498 Iteration 2 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ITry= 1 IFail=0 DXMaxC= 6.20D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94306 0.00007 -0.00022 0.00011 -0.00012 1.94295 R2 2.76987 0.00000 -0.00009 -0.00001 -0.00010 2.76976 R3 2.59263 0.00018 -0.00001 0.00017 0.00017 2.59280 R4 2.06885 0.00000 -0.00002 0.00000 -0.00002 2.06883 R5 2.94675 0.00018 -0.00021 0.00026 0.00004 2.94679 R6 2.89963 0.00003 -0.00009 0.00012 0.00003 2.89966 R7 2.07578 -0.00002 0.00010 -0.00006 0.00004 2.07582 R8 2.06706 -0.00001 -0.00003 0.00000 -0.00002 2.06704 R9 2.82893 0.00006 -0.00007 0.00004 -0.00003 2.82890 R10 2.62228 -0.00006 -0.00006 -0.00001 -0.00007 2.62221 R11 2.60774 0.00002 -0.00000 -0.00001 -0.00001 2.60773 R12 2.50812 0.00001 0.00003 -0.00002 0.00001 2.50813 R13 2.03941 -0.00000 0.00002 -0.00000 0.00002 2.03943 R14 2.58770 -0.00003 0.00007 -0.00003 0.00004 2.58774 R15 2.59446 0.00001 -0.00003 0.00000 -0.00003 2.59443 R16 3.74429 0.00006 0.00001 0.00002 0.00003 3.74432 R17 2.03789 -0.00001 0.00002 -0.00002 0.00000 2.03790 R18 2.31595 -0.00009 -0.00004 -0.00003 -0.00007 2.31588 R19 2.58172 0.00007 0.00031 -0.00004 0.00027 2.58199 R20 1.91591 -0.00001 0.00010 -0.00003 0.00007 1.91597 R21 2.76234 0.00004 -0.00015 0.00010 -0.00005 2.76229 R22 2.59847 0.00002 -0.00007 0.00005 -0.00003 2.59845 R23 2.06858 0.00000 -0.00001 0.00001 0.00000 2.06858 R24 2.91230 0.00002 0.00009 0.00008 0.00017 2.91247 R25 2.91310 0.00004 0.00018 -0.00005 0.00013 2.91323 R26 2.06955 0.00000 0.00000 -0.00000 0.00000 2.06955 R27 2.06595 0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 3.46679 0.00001 -0.00002 -0.00000 -0.00002 3.46677 R29 3.56897 0.00002 0.00017 0.00001 0.00018 3.56915 R30 2.33148 0.00001 0.00002 0.00000 0.00003 2.33150 R31 2.54430 0.00005 -0.00002 0.00002 0.00000 2.54430 R32 1.91022 0.00000 0.00013 -0.00001 0.00012 1.91033 R33 2.74271 -0.00007 0.00022 -0.00010 0.00012 2.74283 R34 2.58561 0.00000 0.00005 0.00000 0.00005 2.58566 R35 2.06890 0.00001 0.00011 -0.00001 0.00010 2.06900 R36 2.90932 0.00003 -0.00012 0.00007 -0.00005 2.90927 R37 2.91560 -0.00005 -0.00002 -0.00002 -0.00004 2.91556 R38 2.06780 -0.00001 0.00002 -0.00002 -0.00000 2.06780 R39 2.06546 -0.00001 -0.00001 0.00000 -0.00001 2.06545 R40 3.48233 -0.00004 0.00009 -0.00003 0.00006 3.48239 R41 3.56242 0.00000 -0.00004 -0.00001 -0.00005 3.56237 R42 2.33743 0.00014 -0.00006 0.00006 0.00001 2.33743 R43 2.55572 -0.00012 0.00007 -0.00011 -0.00005 2.55567 R44 1.93011 -0.00001 0.00006 -0.00003 0.00003 1.93014 R45 2.76623 0.00012 -0.00006 0.00012 0.00006 2.76629 R46 2.06598 0.00001 -0.00007 0.00004 -0.00003 2.06595 R47 2.90878 -0.00003 0.00009 -0.00008 0.00001 2.90878 R48 2.91487 -0.00000 -0.00007 0.00001 -0.00006 2.91481 R49 2.06503 -0.00002 0.00007 -0.00005 0.00002 2.06505 R50 2.07488 0.00001 -0.00004 0.00003 -0.00001 2.07487 R51 2.82968 0.00004 -0.00003 0.00001 -0.00002 2.82966 R52 2.61359 0.00001 -0.00003 0.00001 -0.00001 2.61357 R53 2.61963 -0.00009 0.00007 -0.00010 -0.00003 2.61960 R54 2.49554 0.00004 0.00005 -0.00001 0.00004 2.49558 R55 2.04058 0.00000 -0.00001 0.00001 -0.00000 2.04058 R56 2.61697 -0.00005 0.00008 -0.00005 0.00003 2.61701 R57 2.58102 0.00013 -0.00023 0.00015 -0.00007 2.58094 R58 3.69722 0.00000 -0.00011 -0.00002 -0.00013 3.69709 R59 2.03679 0.00002 -0.00004 0.00004 -0.00001 2.03678 R60 2.33542 -0.00002 -0.00000 -0.00001 -0.00001 2.33541 R61 2.56917 0.00008 -0.00002 0.00005 0.00003 2.56920 R62 3.67675 -0.00007 0.00055 -0.00033 0.00022 3.67697 R63 3.84170 -0.00002 0.00007 -0.00008 -0.00001 3.84170 R64 3.92009 0.00012 -0.00086 0.00050 -0.00036 3.91972 R65 3.85141 0.00003 -0.00003 0.00008 0.00005 3.85146 R66 2.61628 0.00007 0.00008 0.00005 0.00013 2.61641 R67 2.64638 -0.00005 -0.00017 -0.00002 -0.00019 2.64619 R68 2.06262 0.00001 0.00010 -0.00004 0.00006 2.06268 R69 2.61413 -0.00005 -0.00001 -0.00004 -0.00005 2.61408 R70 2.63540 0.00001 0.00007 -0.00000 0.00007 2.63546 R71 2.04843 -0.00000 -0.00002 0.00000 -0.00002 2.04841 R72 2.63315 0.00003 -0.00013 0.00006 -0.00007 2.63308 R73 2.63252 0.00002 -0.00001 0.00001 -0.00000 2.63252 R74 2.04891 -0.00001 0.00003 -0.00002 0.00000 2.04891 R75 2.65090 -0.00005 0.00000 -0.00006 -0.00006 2.65085 R76 2.61309 0.00005 0.00009 0.00002 0.00011 2.61320 R77 2.04928 0.00001 -0.00002 0.00001 -0.00001 2.04927 R78 2.62427 0.00002 -0.00022 0.00005 -0.00017 2.62410 R79 2.60749 0.00006 0.00022 0.00001 0.00022 2.60771 R80 2.75394 -0.00007 -0.00001 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0.00001 -3.12958 D409 -0.00020 0.00001 -0.00030 0.00033 0.00003 -0.00017 D410 0.02937 0.00001 -0.00037 0.00016 -0.00021 0.02916 D411 -3.12443 0.00001 -0.00033 0.00015 -0.00019 -3.12462 D412 -1.84698 0.00004 -0.00092 0.00014 -0.00077 -1.84775 D413 0.30688 0.00000 -0.00106 0.00018 -0.00088 0.30599 D414 2.35301 -0.00005 -0.00120 0.00008 -0.00112 2.35189 D415 1.27267 0.00005 -0.00087 0.00037 -0.00050 1.27217 D416 -2.85666 0.00001 -0.00102 0.00041 -0.00061 -2.85727 D417 -0.81053 -0.00004 -0.00115 0.00031 -0.00084 -0.81137 D418 -2.20318 -0.00011 0.00323 -0.00144 0.00179 -2.20139 D419 -0.14746 -0.00003 0.00433 -0.00140 0.00293 -0.14452 D420 1.91393 -0.00006 0.00347 -0.00114 0.00233 1.91626 D421 1.93001 -0.00005 0.00330 -0.00139 0.00191 1.93192 D422 -2.29745 0.00003 0.00440 -0.00135 0.00305 -2.29440 D423 -0.23606 -0.00000 0.00354 -0.00110 0.00244 -0.23361 D424 -0.09324 -0.00006 0.00338 -0.00143 0.00195 -0.09129 D425 1.96248 0.00003 0.00448 -0.00139 0.00309 1.96558 D426 -2.25931 -0.00000 0.00362 -0.00114 0.00249 -2.25683 D427 0.62963 0.00001 -0.00132 0.00055 -0.00077 0.62886 D428 -2.54575 -0.00000 -0.00001 -0.00005 -0.00005 -2.54580 D429 -1.47343 -0.00001 -0.00164 0.00040 -0.00124 -1.47466 D430 1.63438 -0.00002 -0.00032 -0.00020 -0.00052 1.63386 D431 2.81234 -0.00002 -0.00191 0.00035 -0.00156 2.81078 D432 -0.36304 -0.00003 -0.00060 -0.00025 -0.00085 -0.36389 D433 -0.58012 -0.00002 -0.00364 -0.00048 -0.00412 -0.58424 D434 1.49500 -0.00003 -0.00398 -0.00034 -0.00432 1.49067 D435 -2.71862 -0.00001 -0.00325 -0.00058 -0.00383 -2.72245 D436 2.57462 -0.00001 -0.00450 -0.00063 -0.00513 2.56949 D437 -1.63345 -0.00002 -0.00484 -0.00050 -0.00534 -1.63879 D438 0.43612 -0.00001 -0.00411 -0.00073 -0.00484 0.43128 D439 -2.11251 -0.00004 -0.01915 -0.00151 -0.02065 -2.13317 D440 0.00979 -0.00003 -0.01857 -0.00147 -0.02005 -0.01026 D441 2.13552 -0.00005 -0.01920 -0.00154 -0.02074 2.11478 D442 0.99997 -0.00002 -0.01844 -0.00083 -0.01927 0.98070 D443 3.12227 -0.00001 -0.01787 -0.00080 -0.01866 3.10361 D444 -1.03518 -0.00003 -0.01849 -0.00087 -0.01936 -1.05454 D445 -1.55302 0.00001 0.00622 -0.00009 0.00613 -1.54689 D446 0.54814 0.00003 0.00590 0.00002 0.00592 0.55405 D447 2.66225 -0.00001 0.00555 -0.00009 0.00547 2.66771 D448 1.57110 0.00000 0.00548 0.00015 0.00563 1.57673 D449 -2.61093 0.00002 0.00515 0.00026 0.00542 -2.60551 D450 -0.49682 -0.00002 0.00481 0.00016 0.00497 -0.49185 Item Value Threshold Converged? Maximum Force 0.000304 0.002500 YES RMS Force 0.000046 0.001667 YES Maximum Displacement 0.061978 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-3.763086D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 05:55:56 2025, MaxMem= 4026531840 cpu: 11.4 elap: 0.7 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.445090 6.370761 18.187980 2 1 0 21.880355 5.439281 18.185031 3 6 0 21.302121 6.938804 19.531540 4 1 0 20.236547 7.043612 19.759798 5 6 0 21.956156 5.983709 20.576376 6 1 0 23.047604 6.051956 20.472772 7 1 0 21.695874 6.361798 21.569233 8 6 0 21.520193 4.564369 20.385627 9 7 0 22.020192 3.827453 19.321468 10 6 0 21.343147 2.686914 19.370129 11 1 0 21.501114 1.868716 18.684338 12 7 0 20.438711 2.613682 20.395711 13 6 0 20.559081 3.820469 21.039194 14 1 0 19.961134 4.067354 21.902022 15 6 0 21.899538 8.344421 19.679240 16 8 0 21.644836 9.049066 20.649024 17 7 0 13.088569 3.017560 26.342394 18 1 0 13.579203 2.914155 27.223618 19 6 0 13.916254 2.835202 25.151441 20 1 0 14.210951 3.805359 24.738886 21 6 0 15.164460 2.009660 25.519947 22 1 0 14.856873 1.054057 25.957653 23 1 0 15.738904 1.784486 24.617444 24 16 0 16.292558 2.814984 26.721767 25 6 0 13.190686 2.103588 24.004760 26 8 0 13.503323 2.371495 22.841708 27 7 0 12.205779 3.591013 20.078661 28 1 0 12.959212 4.230048 20.292912 29 6 0 12.333706 2.770093 18.888527 30 1 0 11.492609 2.969427 18.216549 31 6 0 13.671570 3.037790 18.175379 32 1 0 14.500014 2.731667 18.821379 33 1 0 13.702628 2.431584 17.266438 34 16 0 13.904540 4.820628 17.771480 35 6 0 12.256879 1.258507 19.187844 36 8 0 11.762522 0.487564 18.356446 37 7 0 12.822467 0.854252 20.347879 38 1 0 13.074140 1.534857 21.066675 39 6 0 12.848254 -0.560693 20.722234 40 1 0 12.981078 -1.130689 19.798836 41 6 0 14.001608 -0.892844 21.685967 42 1 0 13.875951 -0.327006 22.612357 43 1 0 13.897561 -1.954592 21.945606 44 6 0 15.362864 -0.646629 21.112784 45 7 0 15.909282 -1.472260 20.147088 46 6 0 17.102172 -0.952244 19.922162 47 1 0 17.820279 -1.368996 19.231750 48 7 0 17.398665 0.158308 20.694562 49 6 0 16.270954 0.347889 21.441335 50 1 0 16.170688 1.164908 22.137123 51 6 0 11.465536 -0.885538 21.323670 52 8 0 11.219269 -0.848438 22.534161 53 26 0 19.017426 1.255932 20.645615 54 6 0 20.749637 -1.049474 18.816681 55 6 0 20.302822 0.037117 23.510310 56 6 0 17.261846 3.632906 22.436409 57 6 0 17.698849 2.536335 17.745628 58 7 0 20.260220 -0.180322 21.068282 59 6 0 20.904059 -1.044532 20.192576 60 6 0 21.754438 -1.982525 20.914149 61 6 0 21.617011 -1.675089 22.243080 62 6 0 20.693047 -0.556602 22.323394 63 6 0 22.264071 -2.348647 23.413732 64 6 0 22.608896 -3.038072 20.276152 65 6 0 24.040446 -2.562694 19.900060 66 6 0 25.120172 -2.807229 20.980996 67 8 0 26.248957 -2.301017 20.745118 68 8 0 24.851773 -3.508481 21.994756 69 7 0 18.812359 1.747331 22.607580 70 6 0 19.425563 1.112486 23.648085 71 6 0 19.048815 1.700151 24.914445 72 6 0 18.182006 2.728566 24.616687 73 6 0 18.045033 2.740413 23.165481 74 6 0 19.544200 1.231961 26.252460 75 6 0 17.494846 3.681160 25.550666 76 6 0 18.445853 4.509284 26.427303 77 7 0 17.732307 2.814794 20.175677 78 6 0 17.118586 3.665912 21.051120 79 6 0 16.282051 4.614905 20.346555 80 6 0 16.415232 4.322741 19.007177 81 6 0 17.320555 3.180362 18.933013 82 6 0 15.438319 5.658790 21.020743 83 6 0 15.781993 4.984245 17.817152 84 6 0 16.095875 6.482619 17.674470 85 7 0 19.176350 0.806117 18.664129 86 6 0 18.540319 1.446157 17.620297 87 6 0 18.904049 0.828865 16.352913 88 6 0 19.775900 -0.183930 16.644968 89 6 0 19.925657 -0.172211 18.100919 90 6 0 18.389619 1.258921 15.011456 91 6 0 20.462380 -1.164409 15.743349 92 6 0 19.875786 -2.604282 15.809928 93 6 0 20.964271 -3.700330 16.116316 94 8 0 21.878252 -3.353902 16.910245 95 8 0 20.760540 -4.800289 15.554957 96 1 0 17.299363 1.146286 14.937767 97 1 0 18.618968 2.312678 14.800515 98 1 0 18.834904 0.658251 14.212817 99 1 0 14.854915 5.218720 21.840790 100 1 0 16.048825 6.463504 21.453380 101 1 0 14.735236 6.116307 20.320536 102 1 0 19.634941 0.140312 26.282374 103 1 0 20.537139 1.641508 26.486619 104 1 0 18.860149 1.523486 27.053758 105 1 0 22.551685 -1.623806 24.185874 106 1 0 21.580873 -3.070729 23.886550 107 1 0 23.167358 -2.881995 23.091720 108 1 0 19.144816 -2.678481 16.626741 109 1 0 19.342452 -2.861436 14.889369 110 1 0 15.744049 7.054477 18.537740 111 1 0 17.177152 6.635084 17.585730 112 1 0 15.617240 6.891793 16.776585 113 1 0 19.051056 3.875272 27.081316 114 1 0 19.128230 5.072505 25.781715 115 1 0 17.889465 5.219501 27.049828 116 1 0 24.355914 -3.099206 18.996379 117 1 0 24.050283 -1.499813 19.633253 118 1 0 20.427763 -0.796151 14.710728 119 1 0 21.518044 -1.241189 16.025548 120 1 0 22.719599 -3.881580 20.964031 121 1 0 22.127588 -3.406830 19.362815 122 1 0 17.282872 2.919124 16.820199 123 1 0 16.703756 4.379267 22.990534 124 1 0 20.728437 -0.374993 24.418063 125 1 0 21.290016 -1.803080 18.240925 126 1 0 16.130657 4.491264 16.907552 127 1 0 16.879992 4.379207 24.977708 128 6 0 20.458773 6.576671 17.256689 129 8 0 19.630954 7.481207 17.347685 130 6 0 20.458451 5.582740 16.104082 131 1 0 21.467555 5.252664 15.837364 132 1 0 19.889935 4.693416 16.404038 133 1 0 19.971082 6.034321 15.237063 134 7 0 22.785840 8.706877 18.704586 135 1 0 22.808057 8.169212 17.849650 136 1 0 23.104041 9.665101 18.696473 137 6 0 12.027836 3.892412 26.327894 138 8 0 11.579477 4.369315 25.294582 139 6 0 11.417090 4.203387 27.688475 140 1 0 10.355558 3.937790 27.666530 141 1 0 11.898402 3.677062 28.518696 142 1 0 11.480231 5.282012 27.864487 143 7 0 12.331841 1.132019 24.366963 144 1 0 11.918459 0.495749 23.675757 145 1 0 12.111095 1.005038 25.343512 146 6 0 11.005383 3.722635 20.722011 147 8 0 10.026224 3.051738 20.406111 148 6 0 10.983163 4.731183 21.857990 149 1 0 11.273691 4.254665 22.800044 150 1 0 11.665768 5.570472 21.684459 151 1 0 9.963777 5.108949 21.966120 152 7 0 10.524360 -1.189020 20.390668 153 1 0 10.719653 -0.881413 19.436904 154 1 0 9.562043 -1.152946 20.704743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243397 0.0160396 0.0153186 Leave Link 202 at Tue Apr 1 05:55:56 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18656.9314843251 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 05:55:56 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74624 LenP2D= 215317. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1283 1290 1298 1304 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 05:55:59 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 05:55:59 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000982 -0.001483 0.001075 Rot= 1.000000 0.000002 -0.000015 -0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92714016386 Leave Link 401 at Tue Apr 1 05:56:10 2025, MaxMem= 4026531840 cpu: 186.8 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80078523089 DIIS: error= 5.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80078523089 IErMin= 1 ErrMin= 5.64D-04 ErrMax= 5.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.40D-03 OVMax= 2.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 E= -4819.80099949199 Delta-E= -0.000214261097 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80099949199 IErMin= 2 ErrMin= 4.96D-05 ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 1.08D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-01 0.107D+01 Coeff: -0.718D-01 0.107D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=3.45D-03 DE=-2.14D-04 OVMax= 1.20D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 1.04D+00 E= -4819.80082951812 Delta-E= 0.000169973868 Rises=F Damp=F DIIS: error= 6.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80099949199 IErMin= 2 ErrMin= 4.96D-05 ErrMax= 6.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 1.86D-06 IDIUse=3 WtCom= 2.90D-01 WtEn= 7.10D-01 Coeff-Com: -0.736D-01 0.102D+01 0.518D-01 Coeff-En: 0.000D+00 0.971D+00 0.294D-01 Coeff: -0.213D-01 0.985D+00 0.359D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.70D-06 MaxDP=2.89D-03 DE= 1.70D-04 OVMax= 1.07D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 1.07D+00 1.98D-01 E= -4819.80099808246 Delta-E= -0.000168564340 Rises=F Damp=F DIIS: error= 6.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80099949199 IErMin= 2 ErrMin= 4.96D-05 ErrMax= 6.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-06 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-01 0.645D+00-0.255D-01 0.434D+00 Coeff: -0.534D-01 0.645D+00-0.255D-01 0.434D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=4.49D-04 DE=-1.69D-04 OVMax= 3.14D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.10D+00 6.36D-02 -2.54D-02 E= -4819.80100050579 Delta-E= -0.000002423330 Rises=F Damp=F DIIS: error= 4.26D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4819.80100050579 IErMin= 5 ErrMin= 4.26D-05 ErrMax= 4.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.464D+00-0.281D-01 0.395D+00 0.209D+00 Coeff: -0.398D-01 0.464D+00-0.281D-01 0.395D+00 0.209D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=6.00D-04 DE=-2.42D-06 OVMax= 3.50D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 1.10D+00 2.09D-03 9.53D-01 -2.84D-01 E= -4819.80099937889 Delta-E= 0.000001126897 Rises=F Damp=F DIIS: error= 5.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4819.80100050579 IErMin= 5 ErrMin= 4.26D-05 ErrMax= 5.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.212D+00-0.179D-01 0.291D+00 0.322D+00 0.213D+00 Coeff: -0.197D-01 0.212D+00-0.179D-01 0.291D+00 0.322D+00 0.213D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=4.30D-04 DE= 1.13D-06 OVMax= 2.29D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.44D-07 CP: 1.00D+00 1.10D+00 8.29D-02 4.62D-01 4.27D-01 CP: 2.68D-01 E= -4819.80100265438 Delta-E= -0.000003275491 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80100265438 IErMin= 7 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-02 0.831D-01-0.137D-01 0.180D+00 0.237D+00 0.194D+00 Coeff-Com: 0.328D+00 Coeff: -0.855D-02 0.831D-01-0.137D-01 0.180D+00 0.237D+00 0.194D+00 Coeff: 0.328D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.03D-07 MaxDP=1.26D-04 DE=-3.28D-06 OVMax= 7.64D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 1.10D+00 3.51D-02 5.25D-01 4.09D-01 CP: 3.88D-01 5.83D-01 E= -4819.80100272713 Delta-E= -0.000000072752 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80100272713 IErMin= 7 ErrMin= 1.05D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-08 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-02 0.244D-01-0.186D-02 0.877D-01 0.136D+00 0.121D+00 Coeff-Com: 0.297D+00 0.340D+00 Coeff: -0.301D-02 0.244D-01-0.186D-02 0.877D-01 0.136D+00 0.121D+00 Coeff: 0.297D+00 0.340D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.83D-07 MaxDP=7.70D-05 DE=-7.28D-08 OVMax= 5.14D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.10D+00 7.74D-02 5.22D-01 3.78D-01 CP: 4.75D-01 7.79D-01 5.41D-01 E= -4819.80100280145 Delta-E= -0.000000074313 Rises=F Damp=F DIIS: error= 7.31D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80100280145 IErMin= 9 ErrMin= 7.31D-06 ErrMax= 7.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 8.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.769D-02 0.493D-04 0.314D-01 0.521D-01 0.421D-01 Coeff-Com: 0.179D+00 0.392D+00 0.311D+00 Coeff: 0.174D-03-0.769D-02 0.493D-04 0.314D-01 0.521D-01 0.421D-01 Coeff: 0.179D+00 0.392D+00 0.311D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=3.06D-05 DE=-7.43D-08 OVMax= 2.14D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.59D-08 CP: 1.00D+00 1.10D+00 6.00D-02 5.23D-01 4.31D-01 CP: 4.71D-01 8.95D-01 8.08D-01 7.61D-01 E= -4819.80100284989 Delta-E= -0.000000048440 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80100284989 IErMin=10 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 3.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.134D-01 0.262D-02-0.845D-05-0.242D-02-0.113D-01 Coeff-Com: 0.393D-01 0.247D+00 0.197D+00 0.541D+00 Coeff: 0.102D-02-0.134D-01 0.262D-02-0.845D-05-0.242D-02-0.113D-01 Coeff: 0.393D-01 0.247D+00 0.197D+00 0.541D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=2.60D-05 DE=-4.84D-08 OVMax= 1.22D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 1.11D+00 6.04D-02 5.22D-01 4.49D-01 CP: 5.06D-01 9.89D-01 1.00D+00 9.90D-01 1.21D+00 E= -4819.80100285410 Delta-E= -0.000000004216 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80100285410 IErMin=11 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-03-0.573D-02 0.323D-02-0.905D-02-0.246D-01-0.338D-01 Coeff-Com: -0.571D-01 0.440D-01-0.290D-01 0.334D+00 0.778D+00 Coeff: 0.581D-03-0.573D-02 0.323D-02-0.905D-02-0.246D-01-0.338D-01 Coeff: -0.571D-01 0.440D-01-0.290D-01 0.334D+00 0.778D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=3.28D-05 DE=-4.22D-09 OVMax= 1.55D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.11D+00 6.12D-02 5.17D-01 4.74D-01 CP: 5.42D-01 1.13D+00 1.20D+00 1.25D+00 1.71D+00 CP: 1.13D+00 E= -4819.80100285833 Delta-E= -0.000000004227 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80100285833 IErMin=12 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.921D-04 0.304D-02 0.216D-02-0.672D-02-0.234D-01-0.298D-01 Coeff-Com: -0.867D-01-0.862D-01-0.177D+00-0.388D-01 0.731D+00 0.713D+00 Coeff: -0.921D-04 0.304D-02 0.216D-02-0.672D-02-0.234D-01-0.298D-01 Coeff: -0.867D-01-0.862D-01-0.177D+00-0.388D-01 0.731D+00 0.713D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=3.31D-05 DE=-4.23D-09 OVMax= 1.57D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 1.11D+00 6.01D-02 5.18D-01 4.95D-01 CP: 5.83D-01 1.26D+00 1.43D+00 1.52D+00 2.22D+00 CP: 1.84D+00 9.26D-01 E= -4819.80100285926 Delta-E= -0.000000000928 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80100285926 IErMin=13 ErrMin= 5.64D-07 ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 6.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03 0.457D-02 0.117D-02-0.223D-02-0.114D-01-0.161D-01 Coeff-Com: -0.564D-01-0.792D-01-0.149D+00-0.140D+00 0.371D+00 0.609D+00 Coeff-Com: 0.469D+00 Coeff: -0.273D-03 0.457D-02 0.117D-02-0.223D-02-0.114D-01-0.161D-01 Coeff: -0.564D-01-0.792D-01-0.149D+00-0.140D+00 0.371D+00 0.609D+00 Coeff: 0.469D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=1.37D-05 DE=-9.28D-10 OVMax= 6.47D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.11D+00 6.04D-02 5.14D-01 5.09D-01 CP: 5.96D-01 1.31D+00 1.51D+00 1.63D+00 2.46D+00 CP: 2.04D+00 1.32D+00 7.93D-01 E= -4819.80100286036 Delta-E= -0.000000001102 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80100286036 IErMin=14 ErrMin= 4.81D-07 ErrMax= 4.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03 0.302D-02 0.541D-03 0.244D-05-0.385D-02-0.643D-02 Coeff-Com: -0.257D-01-0.402D-01-0.820D-01-0.100D+00 0.127D+00 0.332D+00 Coeff-Com: 0.397D+00 0.400D+00 Coeff: -0.202D-03 0.302D-02 0.541D-03 0.244D-05-0.385D-02-0.643D-02 Coeff: -0.257D-01-0.402D-01-0.820D-01-0.100D+00 0.127D+00 0.332D+00 Coeff: 0.397D+00 0.400D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=3.75D-06 DE=-1.10D-09 OVMax= 1.83D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 6.14D-09 CP: 1.00D+00 1.11D+00 5.98D-02 5.14D-01 5.12D-01 CP: 6.00D-01 1.33D+00 1.54D+00 1.66D+00 2.52D+00 CP: 2.16D+00 1.43D+00 1.13D+00 8.74D-01 E= -4819.80100286007 Delta-E= 0.000000000295 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4819.80100286036 IErMin=15 ErrMin= 2.25D-07 ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-11 BMatP= 5.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-04 0.611D-03 0.315D-03 0.447D-03 0.654D-03 0.105D-02 Coeff-Com: 0.451D-04-0.172D-02-0.103D-01-0.232D-01-0.404D-01 0.289D-01 Coeff-Com: 0.120D+00 0.288D+00 0.636D+00 Coeff: -0.510D-04 0.611D-03 0.315D-03 0.447D-03 0.654D-03 0.105D-02 Coeff: 0.451D-04-0.172D-02-0.103D-01-0.232D-01-0.404D-01 0.289D-01 Coeff: 0.120D+00 0.288D+00 0.636D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=3.84D-06 DE= 2.95D-10 OVMax= 1.19D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 3.56D-09 CP: 1.00D+00 1.11D+00 6.00D-02 5.14D-01 5.13D-01 CP: 6.03D-01 1.34D+00 1.55D+00 1.68D+00 2.56D+00 CP: 2.24D+00 1.59D+00 1.35D+00 1.29D+00 1.19D+00 E= -4819.80100286064 Delta-E= -0.000000000571 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80100286064 IErMin=16 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 4.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D-04-0.896D-03 0.202D-03 0.137D-03 0.200D-02 0.382D-02 Coeff-Com: 0.114D-01 0.171D-01 0.274D-01 0.293D-01-0.927D-01-0.125D+00 Coeff-Com: -0.805D-01 0.412D-01 0.487D+00 0.680D+00 Coeff: 0.525D-04-0.896D-03 0.202D-03 0.137D-03 0.200D-02 0.382D-02 Coeff: 0.114D-01 0.171D-01 0.274D-01 0.293D-01-0.927D-01-0.125D+00 Coeff: -0.805D-01 0.412D-01 0.487D+00 0.680D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=3.41D-06 DE=-5.71D-10 OVMax= 8.63D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.99D-09 CP: 1.00D+00 1.11D+00 5.99D-02 5.14D-01 5.14D-01 CP: 6.05D-01 1.34D+00 1.56D+00 1.70D+00 2.59D+00 CP: 2.31D+00 1.73D+00 1.60D+00 1.67D+00 1.76D+00 CP: 1.16D+00 E= -4819.80100286079 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 7.40D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80100286079 IErMin=17 ErrMin= 7.40D-08 ErrMax= 7.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-12 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.824D-04-0.125D-02 0.150D-03-0.209D-03 0.155D-02 0.309D-02 Coeff-Com: 0.112D-01 0.187D-01 0.320D-01 0.464D-01-0.649D-01-0.136D+00 Coeff-Com: -0.143D+00-0.142D+00 0.102D+00 0.672D+00 0.599D+00 Coeff: 0.824D-04-0.125D-02 0.150D-03-0.209D-03 0.155D-02 0.309D-02 Coeff: 0.112D-01 0.187D-01 0.320D-01 0.464D-01-0.649D-01-0.136D+00 Coeff: -0.143D+00-0.142D+00 0.102D+00 0.672D+00 0.599D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.84D-09 MaxDP=2.62D-06 DE=-1.53D-10 OVMax= 7.45D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.94D-09 CP: 1.00D+00 1.11D+00 5.99D-02 5.14D-01 5.15D-01 CP: 6.05D-01 1.35D+00 1.56D+00 1.70D+00 2.60D+00 CP: 2.35D+00 1.85D+00 1.82D+00 2.04D+00 2.20D+00 CP: 1.99D+00 9.82D-01 E= -4819.80100286123 Delta-E= -0.000000000444 Rises=F Damp=F DIIS: error= 6.28D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.80100286123 IErMin=18 ErrMin= 6.28D-08 ErrMax= 6.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 7.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-04-0.490D-03 0.119D-03-0.495D-03-0.131D-03 0.522D-03 Coeff-Com: 0.218D-02 0.401D-02 0.908D-02 0.213D-01 0.148D-02-0.370D-01 Coeff-Com: -0.666D-01-0.184D+00-0.238D+00 0.109D+00 0.550D+00 0.829D+00 Coeff: 0.380D-04-0.490D-03 0.119D-03-0.495D-03-0.131D-03 0.522D-03 Coeff: 0.218D-02 0.401D-02 0.908D-02 0.213D-01 0.148D-02-0.370D-01 Coeff: -0.666D-01-0.184D+00-0.238D+00 0.109D+00 0.550D+00 0.829D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=3.48D-06 DE=-4.44D-10 OVMax= 8.68D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.44D-09 CP: 1.00D+00 1.11D+00 5.99D-02 5.14D-01 5.15D-01 CP: 6.06D-01 1.35D+00 1.57D+00 1.71D+00 2.61D+00 CP: 2.40D+00 1.99D+00 2.07D+00 2.45D+00 2.77D+00 CP: 2.71D+00 1.76D+00 1.27D+00 E= -4819.80100286174 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80100286174 IErMin=19 ErrMin= 3.34D-08 ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 4.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-05 0.109D-03 0.757D-04-0.382D-03-0.778D-03-0.715D-03 Coeff-Com: -0.272D-02-0.445D-02-0.586D-02-0.679D-03 0.284D-01 0.261D-01 Coeff-Com: 0.901D-02-0.108D+00-0.228D+00-0.198D+00 0.218D+00 0.710D+00 Coeff-Com: 0.558D+00 Coeff: -0.182D-05 0.109D-03 0.757D-04-0.382D-03-0.778D-03-0.715D-03 Coeff: -0.272D-02-0.445D-02-0.586D-02-0.679D-03 0.284D-01 0.261D-01 Coeff: 0.901D-02-0.108D+00-0.228D+00-0.198D+00 0.218D+00 0.710D+00 Coeff: 0.558D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.70D-09 MaxDP=1.50D-06 DE=-5.02D-10 OVMax= 4.21D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.03D-09 CP: 1.00D+00 1.11D+00 5.99D-02 5.14D-01 5.15D-01 CP: 6.06D-01 1.35D+00 1.57D+00 1.71D+00 2.61D+00 CP: 2.43D+00 2.05D+00 2.18D+00 2.64D+00 3.00D+00 CP: 3.00D+00 2.11D+00 1.80D+00 9.50D-01 E= -4819.80100286109 Delta-E= 0.000000000644 Rises=F Damp=F DIIS: error= 1.42D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80100286174 IErMin=20 ErrMin= 1.42D-08 ErrMax= 1.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-05 0.162D-03 0.401D-04-0.182D-03-0.450D-03-0.435D-03 Coeff-Com: -0.202D-02-0.368D-02-0.545D-02-0.429D-02 0.168D-01 0.230D-01 Coeff-Com: 0.208D-01-0.397D-01-0.805D-01-0.148D+00 0.261D-01 0.276D+00 Coeff-Com: 0.343D+00 0.578D+00 Coeff: -0.829D-05 0.162D-03 0.401D-04-0.182D-03-0.450D-03-0.435D-03 Coeff: -0.202D-02-0.368D-02-0.545D-02-0.429D-02 0.168D-01 0.230D-01 Coeff: 0.208D-01-0.397D-01-0.805D-01-0.148D+00 0.261D-01 0.276D+00 Coeff: 0.343D+00 0.578D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.29D-09 MaxDP=3.33D-07 DE= 6.44D-10 OVMax= 9.44D-07 SCF Done: E(RB3LYP) = -4819.80100286 A.U. after 20 cycles NFock= 20 Conv=0.13D-08 -V/T= 2.0168 KE= 4.740368480248D+03 PE=-4.868203754365D+04 EE= 2.046493657621D+04 Leave Link 502 at Tue Apr 1 06:03:37 2025, MaxMem= 4026531840 cpu: 8022.9 elap: 446.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 06:03:37 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74624 LenP2D= 215317. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 06:03:37 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 06:03:37 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 06:04:56 2025, MaxMem= 4026531840 cpu: 1416.4 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61536797D+01 1.72266199D+00-7.27908692D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000147951 0.000022427 0.000075973 2 1 0.000047351 -0.000076055 -0.000003876 3 6 -0.000083592 0.000007927 -0.000159109 4 1 0.000009989 0.000010485 0.000036582 5 6 0.000136343 -0.000069648 0.000065928 6 1 -0.000029464 0.000020318 0.000002831 7 1 -0.000026149 -0.000034361 0.000007919 8 6 -0.000064631 -0.000032271 0.000006042 9 7 0.000037680 -0.000026367 0.000052371 10 6 -0.000114580 0.000080559 -0.000054920 11 1 0.000004499 -0.000010018 0.000015346 12 7 0.000068977 -0.000030415 -0.000058057 13 6 0.000049366 -0.000015051 0.000057082 14 1 -0.000040664 0.000023719 -0.000043449 15 6 -0.000171424 0.000071404 0.000102220 16 8 0.000073550 -0.000007359 -0.000067847 17 7 0.000074697 0.000017462 0.000049301 18 1 -0.000031809 0.000008031 -0.000000526 19 6 -0.000042275 -0.000001984 -0.000091409 20 1 0.000016410 -0.000003741 -0.000004619 21 6 0.000101700 0.000006168 0.000024461 22 1 -0.000002871 -0.000008203 -0.000017678 23 1 0.000016613 -0.000002651 -0.000000893 24 16 -0.000075631 0.000011449 0.000018164 25 6 0.000132316 -0.000036740 -0.000000844 26 8 -0.000028024 0.000019382 0.000007963 27 7 0.000040179 -0.000008462 -0.000009623 28 1 -0.000009177 0.000007576 -0.000030831 29 6 -0.000131110 -0.000014594 0.000137265 30 1 0.000022975 0.000010794 -0.000034177 31 6 0.000036103 -0.000042025 -0.000009028 32 1 -0.000001210 0.000036853 -0.000018349 33 1 -0.000010005 0.000002730 0.000000190 34 16 -0.000008970 -0.000006512 -0.000022845 35 6 0.000215286 0.000103739 0.000133360 36 8 -0.000090503 -0.000041761 -0.000083424 37 7 -0.000076772 0.000110606 -0.000047330 38 1 0.000024694 0.000030581 -0.000050450 39 6 -0.000035942 -0.000085119 0.000069972 40 1 0.000025298 -0.000022080 -0.000010754 41 6 -0.000015965 0.000050353 -0.000041163 42 1 0.000019396 -0.000026412 -0.000014102 43 1 -0.000025742 -0.000003162 0.000022742 44 6 0.000073023 0.000023218 0.000020228 45 7 0.000001612 0.000021178 -0.000027657 46 6 -0.000048533 0.000078834 0.000020404 47 1 0.000009617 -0.000011241 0.000001035 48 7 0.000175563 -0.000109535 -0.000118626 49 6 -0.000183282 -0.000020745 0.000060793 50 1 -0.000003075 0.000023165 0.000000118 51 6 0.000043603 -0.000201767 0.000078355 52 8 0.000005131 0.000146403 -0.000003553 53 26 0.000089906 -0.000177336 0.000165879 54 6 -0.000010946 0.000004111 -0.000030902 55 6 0.000004523 -0.000004896 -0.000050835 56 6 -0.000020806 0.000002570 0.000019002 57 6 -0.000024887 0.000040082 0.000055340 58 7 -0.000020551 0.000120015 -0.000041643 59 6 0.000071665 0.000004506 0.000052739 60 6 -0.000078478 0.000072366 -0.000096113 61 6 0.000012439 -0.000019726 0.000040081 62 6 -0.000110711 -0.000042681 0.000087216 63 6 -0.000043701 -0.000047696 0.000002641 64 6 -0.000028296 -0.000151048 0.000015083 65 6 0.000001391 0.000022425 0.000077877 66 6 0.000118602 0.000122203 -0.000109750 67 8 -0.000063662 -0.000018225 -0.000002152 68 8 -0.000044806 -0.000085206 0.000103324 69 7 0.000026748 0.000083406 -0.000042532 70 6 -0.000001191 -0.000001946 0.000025924 71 6 -0.000007526 -0.000018107 -0.000012456 72 6 -0.000002705 -0.000005147 0.000009157 73 6 0.000028884 0.000000655 0.000014134 74 6 -0.000001294 -0.000011239 -0.000006032 75 6 -0.000026797 -0.000018130 -0.000031887 76 6 -0.000010860 0.000029402 -0.000000796 77 7 -0.000134844 0.000131491 0.000070076 78 6 -0.000020561 -0.000001561 -0.000011473 79 6 0.000056132 0.000036420 -0.000053158 80 6 -0.000046769 -0.000020497 0.000002383 81 6 0.000098898 -0.000006512 -0.000064304 82 6 -0.000008273 -0.000032342 0.000041433 83 6 -0.000018892 0.000001635 0.000027027 84 6 0.000018261 -0.000033753 0.000024854 85 7 0.000004787 -0.000048780 -0.000043905 86 6 -0.000023364 -0.000023445 0.000062676 87 6 0.000060768 0.000008899 -0.000082998 88 6 0.000036956 -0.000069444 0.000195085 89 6 -0.000042673 0.000050692 -0.000067245 90 6 -0.000016647 0.000010285 0.000013900 91 6 -0.000014883 -0.000005721 -0.000062150 92 6 -0.000247580 0.000170338 0.000053440 93 6 0.000031689 -0.000480590 -0.000363816 94 8 0.000084111 -0.000053594 0.000068741 95 8 0.000080699 0.000271629 0.000234353 96 1 -0.000000045 -0.000004233 0.000011188 97 1 0.000001033 0.000003756 -0.000010374 98 1 0.000000644 0.000010167 -0.000009186 99 1 0.000006365 -0.000012261 -0.000014315 100 1 0.000004193 0.000016518 -0.000007047 101 1 0.000004600 0.000014704 -0.000007581 102 1 0.000010084 0.000001251 -0.000000497 103 1 0.000001638 0.000004810 0.000002834 104 1 -0.000001006 -0.000001904 0.000000854 105 1 0.000010305 0.000021606 0.000030791 106 1 0.000030423 0.000033496 -0.000020941 107 1 0.000011960 -0.000019190 -0.000004110 108 1 0.000042887 0.000014781 -0.000023735 109 1 0.000020360 -0.000013246 -0.000022218 110 1 -0.000009514 -0.000007527 0.000002675 111 1 -0.000020648 0.000031053 -0.000020662 112 1 0.000010732 -0.000006126 -0.000001786 113 1 0.000002211 -0.000006980 -0.000002495 114 1 0.000007844 0.000001342 0.000007087 115 1 0.000003107 0.000003273 0.000003191 116 1 -0.000014373 0.000023664 0.000003066 117 1 0.000048451 -0.000012782 -0.000049451 118 1 -0.000007176 0.000010785 0.000012177 119 1 0.000017449 0.000031048 0.000006562 120 1 0.000037469 0.000030640 -0.000021414 121 1 -0.000029323 0.000041045 0.000000874 122 1 -0.000016625 0.000002679 -0.000004666 123 1 -0.000000384 -0.000015793 -0.000004907 124 1 0.000008141 -0.000003619 -0.000002758 125 1 0.000020472 0.000009519 -0.000025584 126 1 0.000003477 -0.000005623 -0.000010881 127 1 0.000013670 -0.000003864 0.000024535 128 6 -0.000157417 0.000278537 -0.000204753 129 8 0.000089199 -0.000123794 0.000041061 130 6 -0.000005335 -0.000003769 0.000053238 131 1 0.000001724 0.000000854 0.000004759 132 1 0.000014418 -0.000043518 -0.000018004 133 1 -0.000010387 -0.000003232 0.000034974 134 7 0.000122838 -0.000036568 -0.000015801 135 1 -0.000041074 0.000013656 0.000003406 136 1 -0.000025672 0.000000831 -0.000001166 137 6 -0.000080271 -0.000052025 -0.000012258 138 8 0.000002123 -0.000022808 0.000011598 139 6 -0.000046149 -0.000018535 -0.000004559 140 1 0.000023735 0.000037089 -0.000025172 141 1 0.000003154 -0.000009728 0.000000218 142 1 0.000038936 0.000023412 0.000037622 143 7 -0.000074601 0.000033621 -0.000115820 144 1 0.000008746 -0.000028509 0.000133718 145 1 -0.000015578 -0.000042630 -0.000016413 146 6 0.000031775 0.000052527 -0.000061625 147 8 -0.000034840 -0.000057371 -0.000006239 148 6 0.000020563 -0.000018505 0.000095944 149 1 -0.000031599 0.000035819 -0.000032953 150 1 -0.000008316 -0.000001455 -0.000038417 151 1 0.000004745 -0.000011951 0.000011362 152 7 -0.000077928 -0.000026107 -0.000000580 153 1 0.000025547 0.000006908 -0.000072269 154 1 -0.000010033 0.000021670 0.000027175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480590 RMS 0.000065357 Leave Link 716 at Tue Apr 1 06:04:56 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000365938 RMS 0.000048714 Search for a local minimum. Step number 40 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48714D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 DE= -5.32D-06 DEPred=-3.76D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 1.1382D+00 1.9053D-01 Trust test= 1.42D+00 RLast= 6.35D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 ITU= 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00032 0.00053 0.00104 0.00217 0.00251 Eigenvalues --- 0.00266 0.00278 0.00313 0.00329 0.00361 Eigenvalues --- 0.00408 0.00445 0.00483 0.00490 0.00546 Eigenvalues --- 0.00574 0.00655 0.00677 0.00713 0.00725 Eigenvalues --- 0.00767 0.00786 0.00790 0.00813 0.00852 Eigenvalues --- 0.00942 0.00975 0.01010 0.01083 0.01091 Eigenvalues --- 0.01149 0.01205 0.01268 0.01287 0.01295 Eigenvalues --- 0.01333 0.01362 0.01373 0.01403 0.01420 Eigenvalues --- 0.01423 0.01431 0.01467 0.01494 0.01523 Eigenvalues --- 0.01542 0.01583 0.01586 0.01605 0.01674 Eigenvalues --- 0.01683 0.01700 0.01762 0.01774 0.01827 Eigenvalues --- 0.01872 0.01876 0.01900 0.01905 0.01930 Eigenvalues --- 0.01945 0.01957 0.01977 0.01994 0.02006 Eigenvalues --- 0.02016 0.02044 0.02068 0.02078 0.02087 Eigenvalues --- 0.02103 0.02122 0.02135 0.02149 0.02172 Eigenvalues --- 0.02190 0.02196 0.02209 0.02219 0.02233 Eigenvalues --- 0.02321 0.02370 0.02412 0.02441 0.02556 Eigenvalues --- 0.02570 0.02602 0.02703 0.02783 0.02906 Eigenvalues --- 0.02984 0.03140 0.03158 0.03381 0.03397 Eigenvalues --- 0.03667 0.03861 0.03906 0.04002 0.04135 Eigenvalues --- 0.04203 0.04429 0.04469 0.04593 0.04645 Eigenvalues --- 0.04752 0.04778 0.04852 0.04983 0.05008 Eigenvalues --- 0.05076 0.05133 0.05196 0.05342 0.05365 Eigenvalues --- 0.05417 0.05420 0.05434 0.05460 0.05520 Eigenvalues --- 0.05603 0.05650 0.05656 0.05735 0.05751 Eigenvalues --- 0.05846 0.05952 0.06003 0.06059 0.06213 Eigenvalues --- 0.06282 0.06473 0.06679 0.06704 0.06836 Eigenvalues --- 0.06933 0.06946 0.06973 0.07083 0.07101 Eigenvalues --- 0.07108 0.07171 0.07195 0.07203 0.07207 Eigenvalues --- 0.07246 0.07327 0.07383 0.07395 0.07542 Eigenvalues --- 0.07580 0.07787 0.08013 0.08635 0.09227 Eigenvalues --- 0.09459 0.09498 0.09549 0.09609 0.09653 Eigenvalues --- 0.09759 0.10066 0.10600 0.11183 0.11274 Eigenvalues --- 0.11553 0.11731 0.12102 0.12533 0.12980 Eigenvalues --- 0.13035 0.13039 0.13326 0.13333 0.13497 Eigenvalues --- 0.14010 0.14200 0.14526 0.14559 0.15295 Eigenvalues --- 0.15660 0.15714 0.15754 0.15877 0.15893 Eigenvalues --- 0.15933 0.15958 0.15975 0.15983 0.15986 Eigenvalues --- 0.15989 0.15995 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16002 0.16003 0.16003 0.16004 0.16008 Eigenvalues --- 0.16010 0.16013 0.16019 0.16022 0.16032 Eigenvalues --- 0.16047 0.16051 0.16070 0.16093 0.16135 Eigenvalues --- 0.16150 0.16247 0.16325 0.16542 0.16846 Eigenvalues --- 0.17191 0.17243 0.17548 0.17779 0.18289 Eigenvalues --- 0.18361 0.19016 0.19210 0.19337 0.19406 Eigenvalues --- 0.19548 0.19972 0.20172 0.20261 0.20848 Eigenvalues --- 0.21044 0.21209 0.21691 0.21845 0.21989 Eigenvalues --- 0.22044 0.22387 0.22763 0.22805 0.22996 Eigenvalues --- 0.23057 0.23263 0.23318 0.23401 0.23484 Eigenvalues --- 0.23709 0.23739 0.23785 0.23819 0.23856 Eigenvalues --- 0.23901 0.23948 0.24259 0.24293 0.24466 Eigenvalues --- 0.24578 0.24647 0.24736 0.24784 0.24839 Eigenvalues --- 0.24906 0.24915 0.24946 0.24958 0.24973 Eigenvalues --- 0.24981 0.24987 0.24996 0.24997 0.25001 Eigenvalues --- 0.25007 0.25019 0.25028 0.25064 0.25094 Eigenvalues --- 0.25137 0.25180 0.25429 0.25541 0.25710 Eigenvalues --- 0.26205 0.26280 0.26416 0.26515 0.26927 Eigenvalues --- 0.27248 0.27715 0.27870 0.27962 0.28361 Eigenvalues --- 0.28617 0.28674 0.28724 0.29112 0.29259 Eigenvalues --- 0.29698 0.29863 0.30323 0.30563 0.30586 Eigenvalues --- 0.30791 0.31342 0.31566 0.31808 0.32238 Eigenvalues --- 0.32354 0.32437 0.32488 0.32548 0.32761 Eigenvalues --- 0.32972 0.33100 0.33289 0.33411 0.33867 Eigenvalues --- 0.33879 0.33908 0.33924 0.33934 0.33947 Eigenvalues --- 0.33952 0.33981 0.33987 0.34006 0.34041 Eigenvalues --- 0.34062 0.34096 0.34136 0.34138 0.34160 Eigenvalues --- 0.34181 0.34192 0.34194 0.34202 0.34214 Eigenvalues --- 0.34220 0.34231 0.34268 0.34279 0.34289 Eigenvalues --- 0.34320 0.34330 0.34332 0.34374 0.34383 Eigenvalues --- 0.34395 0.34412 0.34427 0.34443 0.34461 Eigenvalues --- 0.34468 0.34475 0.34494 0.34502 0.34509 Eigenvalues --- 0.34520 0.34521 0.34530 0.34555 0.34587 Eigenvalues --- 0.34609 0.34632 0.34733 0.34827 0.34889 Eigenvalues --- 0.35209 0.35517 0.35577 0.35652 0.35735 Eigenvalues --- 0.35763 0.36076 0.36117 0.36128 0.36272 Eigenvalues --- 0.36370 0.36530 0.36717 0.37504 0.37716 Eigenvalues --- 0.38737 0.38796 0.38929 0.39505 0.39729 Eigenvalues --- 0.40455 0.40583 0.41826 0.42066 0.42559 Eigenvalues --- 0.42941 0.43254 0.43789 0.44664 0.44848 Eigenvalues --- 0.45025 0.45189 0.45268 0.45347 0.45457 Eigenvalues --- 0.45634 0.45899 0.45991 0.46046 0.46075 Eigenvalues --- 0.46225 0.46556 0.47364 0.47434 0.47920 Eigenvalues --- 0.48092 0.48553 0.48686 0.49004 0.49116 Eigenvalues --- 0.49200 0.50296 0.50602 0.50677 0.51119 Eigenvalues --- 0.51427 0.51869 0.52249 0.52522 0.53304 Eigenvalues --- 0.53448 0.54271 0.56664 0.57815 0.61206 Eigenvalues --- 0.61902 0.62928 0.77127 0.79528 0.81163 Eigenvalues --- 0.83590 0.90876 0.91168 0.91659 0.92218 Eigenvalues --- 0.93294 0.93551 0.93762 1.08143 1.46567 Eigenvalues --- 4.19284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.15994972D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.32D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4437932882D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.91D-07 Info= 0 Equed=N FErr= 5.76D-11 BErr= 4.08D-17 Old DIIS coefficients: 1.88757 1.27619 -2.24387 0.00591 -0.28239 Old DIIS coefficients: 0.41938 0.33327 -0.26653 -0.08098 -0.04857 DidBck=F Rises=F RFO-DIIS coefs: 1.74567 1.18025 -2.00000 0.00547 -0.26116 RFO-DIIS coefs: 0.38786 0.30822 -0.24649 -0.07489 -0.04491 Iteration 1 RMS(Cart)= 0.00894900 RMS(Int)= 0.00010083 Iteration 2 RMS(Cart)= 0.00010697 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000242 ITry= 1 IFail=0 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94295 0.00009 -0.00018 0.00007 -0.00011 1.94283 R2 2.76976 0.00001 -0.00016 0.00001 -0.00015 2.76962 R3 2.59280 0.00013 0.00011 0.00016 0.00027 2.59307 R4 2.06883 -0.00000 -0.00002 -0.00002 -0.00003 2.06880 R5 2.94679 0.00014 -0.00001 0.00021 0.00021 2.94700 R6 2.89966 0.00002 -0.00000 0.00009 0.00009 2.89974 R7 2.07582 -0.00003 0.00007 -0.00006 0.00001 2.07583 R8 2.06704 0.00000 -0.00003 0.00001 -0.00002 2.06702 R9 2.82890 0.00005 -0.00005 0.00003 -0.00003 2.82887 R10 2.62221 -0.00003 -0.00008 0.00001 -0.00007 2.62214 R11 2.60773 0.00002 -0.00000 -0.00001 -0.00001 2.60773 R12 2.50813 -0.00001 0.00002 -0.00002 0.00000 2.50814 R13 2.03943 -0.00000 0.00004 -0.00001 0.00003 2.03946 R14 2.58774 -0.00003 0.00007 -0.00001 0.00006 2.58780 R15 2.59443 0.00001 -0.00006 0.00002 -0.00005 2.59438 R16 3.74432 0.00004 0.00004 -0.00002 0.00002 3.74434 R17 2.03790 -0.00001 0.00002 -0.00001 0.00001 2.03790 R18 2.31588 -0.00007 -0.00009 -0.00003 -0.00012 2.31576 R19 2.58199 0.00004 0.00039 0.00003 0.00041 2.58240 R20 1.91597 -0.00002 0.00012 -0.00000 0.00011 1.91609 R21 2.76229 0.00005 -0.00010 0.00008 -0.00002 2.76227 R22 2.59845 0.00002 -0.00005 0.00002 -0.00002 2.59842 R23 2.06858 0.00000 0.00000 0.00002 0.00002 2.06860 R24 2.91247 -0.00002 0.00021 0.00008 0.00029 2.91276 R25 2.91323 0.00001 0.00020 -0.00006 0.00013 2.91337 R26 2.06955 0.00000 -0.00000 -0.00001 -0.00001 2.06954 R27 2.06595 0.00001 -0.00001 0.00001 0.00000 2.06595 R28 3.46677 -0.00001 -0.00006 -0.00003 -0.00009 3.46668 R29 3.56915 0.00001 0.00029 -0.00002 0.00027 3.56942 R30 2.33150 -0.00001 0.00003 0.00001 0.00004 2.33154 R31 2.54430 0.00008 0.00001 -0.00000 0.00001 2.54431 R32 1.91033 -0.00001 0.00018 0.00002 0.00020 1.91053 R33 2.74283 -0.00006 0.00024 -0.00005 0.00019 2.74302 R34 2.58566 0.00000 0.00012 0.00000 0.00012 2.58578 R35 2.06900 0.00001 0.00015 0.00002 0.00017 2.06917 R36 2.90927 0.00002 -0.00005 -0.00000 -0.00005 2.90922 R37 2.91556 -0.00007 -0.00009 -0.00002 -0.00011 2.91545 R38 2.06780 -0.00002 -0.00001 -0.00002 -0.00004 2.06777 R39 2.06545 -0.00000 -0.00001 0.00000 -0.00001 2.06544 R40 3.48239 -0.00005 0.00011 0.00000 0.00011 3.48250 R41 3.56237 0.00001 -0.00004 -0.00003 -0.00007 3.56230 R42 2.33743 0.00012 -0.00004 0.00006 0.00002 2.33745 R43 2.55567 -0.00009 -0.00000 -0.00009 -0.00009 2.55558 R44 1.93014 -0.00001 0.00004 -0.00001 0.00003 1.93017 R45 2.76629 0.00015 0.00004 0.00010 0.00014 2.76643 R46 2.06595 0.00002 -0.00005 0.00002 -0.00003 2.06592 R47 2.90878 -0.00003 0.00005 -0.00008 -0.00003 2.90876 R48 2.91481 0.00004 -0.00004 -0.00000 -0.00004 2.91477 R49 2.06505 -0.00003 0.00003 -0.00002 0.00000 2.06505 R50 2.07487 0.00001 -0.00002 0.00002 0.00000 2.07488 R51 2.82966 0.00005 -0.00002 -0.00000 -0.00002 2.82964 R52 2.61357 0.00003 -0.00005 0.00003 -0.00002 2.61356 R53 2.61960 -0.00009 0.00003 -0.00008 -0.00005 2.61955 R54 2.49558 0.00004 0.00006 -0.00003 0.00003 2.49561 R55 2.04058 0.00001 -0.00001 0.00001 0.00001 2.04059 R56 2.61701 -0.00005 0.00008 -0.00005 0.00003 2.61703 R57 2.58094 0.00014 -0.00019 0.00016 -0.00002 2.58092 R58 3.69709 0.00001 -0.00007 -0.00012 -0.00018 3.69691 R59 2.03678 0.00002 -0.00003 0.00002 -0.00001 2.03678 R60 2.33541 0.00000 -0.00001 -0.00001 -0.00002 2.33539 R61 2.56920 0.00007 0.00001 0.00005 0.00006 2.56926 R62 3.67697 -0.00009 0.00053 -0.00035 0.00018 3.67714 R63 3.84170 -0.00003 0.00005 -0.00013 -0.00008 3.84162 R64 3.91972 0.00013 -0.00085 0.00050 -0.00035 3.91937 R65 3.85146 0.00004 0.00006 0.00012 0.00018 3.85164 R66 2.61641 0.00006 0.00019 0.00005 0.00024 2.61664 R67 2.64619 -0.00003 -0.00028 -0.00002 -0.00030 2.64589 R68 2.06268 0.00002 0.00010 -0.00001 0.00009 2.06277 R69 2.61408 -0.00005 -0.00007 -0.00003 -0.00010 2.61398 R70 2.63546 -0.00001 0.00009 0.00001 0.00010 2.63556 R71 2.04841 0.00000 -0.00002 0.00000 -0.00002 2.04839 R72 2.63308 0.00004 -0.00011 0.00004 -0.00006 2.63302 R73 2.63252 0.00003 0.00000 -0.00001 -0.00001 2.63251 R74 2.04891 -0.00001 0.00001 -0.00001 -0.00000 2.04891 R75 2.65085 -0.00007 -0.00006 -0.00006 -0.00013 2.65072 R76 2.61320 0.00003 0.00015 0.00005 0.00020 2.61340 R77 2.04927 0.00001 -0.00002 0.00001 -0.00001 2.04926 R78 2.62410 0.00004 -0.00028 0.00002 -0.00026 2.62384 R79 2.60771 0.00003 0.00031 0.00002 0.00033 2.60804 R80 2.75385 -0.00006 -0.00011 -0.00009 -0.00020 2.75365 R81 2.59069 0.00004 0.00004 0.00005 0.00010 2.59079 R82 2.83542 0.00003 -0.00015 0.00007 -0.00008 2.83534 R83 2.74575 0.00002 -0.00009 0.00002 -0.00007 2.74568 R84 2.83005 0.00002 -0.00001 0.00001 -0.00000 2.83005 R85 2.07381 0.00004 -0.00010 0.00005 -0.00005 2.07376 R86 2.08018 -0.00005 0.00007 -0.00006 0.00001 2.08019 R87 2.07361 0.00002 0.00004 0.00002 0.00006 2.07367 R88 2.93776 0.00005 0.00015 0.00011 0.00026 2.93802 R89 2.06745 -0.00003 0.00010 -0.00006 0.00003 2.06748 R90 2.07166 -0.00000 0.00000 -0.00002 -0.00002 2.07164 R91 2.92391 -0.00000 -0.00028 0.00001 -0.00026 2.92364 R92 2.07354 -0.00002 -0.00015 0.00001 -0.00014 2.07340 R93 2.07095 0.00000 0.00002 0.00002 0.00004 2.07099 R94 2.37989 -0.00006 0.00018 -0.00008 0.00010 2.37998 R95 2.38398 0.00014 0.00003 0.00006 0.00008 2.38406 R96 2.57842 0.00002 -0.00010 0.00004 -0.00006 2.57836 R97 2.59537 -0.00004 0.00016 0.00002 0.00017 2.59554 R98 2.73257 -0.00000 0.00004 -0.00001 0.00003 2.73260 R99 2.60320 0.00000 0.00006 -0.00003 0.00003 2.60323 R100 2.83767 0.00000 -0.00002 -0.00000 -0.00002 2.83765 R101 2.75466 -0.00002 -0.00020 0.00005 -0.00016 2.75451 R102 2.83581 -0.00005 -0.00011 -0.00001 -0.00012 2.83569 R103 2.07080 -0.00000 -0.00004 -0.00001 -0.00006 2.07075 R104 2.07740 0.00000 0.00000 0.00000 0.00001 2.07740 R105 2.06576 0.00000 0.00007 0.00002 0.00009 2.06585 R106 2.90225 0.00002 -0.00009 0.00000 -0.00009 2.90216 R107 2.06456 -0.00002 0.00002 -0.00003 -0.00000 2.06456 R108 2.06662 0.00000 -0.00001 0.00003 0.00002 2.06663 R109 2.06978 0.00000 0.00002 -0.00000 0.00002 2.06980 R110 2.07140 0.00000 -0.00003 0.00000 -0.00003 2.07137 R111 2.58240 -0.00004 -0.00006 -0.00009 -0.00015 2.58225 R112 2.56849 -0.00000 0.00012 -0.00002 0.00010 2.56860 R113 2.73638 0.00003 -0.00015 0.00001 -0.00013 2.73625 R114 2.60277 0.00001 -0.00001 -0.00004 -0.00005 2.60272 R115 2.83843 -0.00001 -0.00006 -0.00002 -0.00008 2.83835 R116 2.75806 0.00002 -0.00002 0.00010 0.00009 2.75814 R117 2.83757 0.00004 -0.00005 0.00003 -0.00001 2.83756 R118 2.07569 -0.00001 0.00011 0.00001 0.00012 2.07581 R119 2.07651 0.00001 -0.00003 0.00001 -0.00002 2.07649 R120 2.06486 0.00001 -0.00013 -0.00002 -0.00015 2.06471 R121 2.90551 -0.00002 0.00003 -0.00000 0.00002 2.90554 R122 2.06315 0.00001 -0.00005 0.00002 -0.00003 2.06312 R123 2.06667 0.00000 -0.00001 0.00001 -0.00001 2.06667 R124 2.07033 -0.00001 0.00001 -0.00001 0.00001 2.07034 R125 2.07243 -0.00001 -0.00003 0.00001 -0.00002 2.07241 R126 2.60739 -0.00004 -0.00033 -0.00005 -0.00038 2.60701 R127 2.56042 0.00003 0.00032 -0.00003 0.00028 2.56070 R128 2.75123 0.00000 -0.00007 0.00009 0.00002 2.75125 R129 2.58497 0.00003 0.00001 0.00005 0.00006 2.58504 R130 2.83402 0.00001 0.00008 -0.00001 0.00007 2.83409 R131 2.76595 -0.00002 0.00012 -0.00017 -0.00005 2.76590 R132 2.83176 0.00010 -0.00004 0.00008 0.00004 2.83180 R133 2.07593 -0.00000 -0.00000 -0.00000 -0.00001 2.07592 R134 2.07655 0.00001 0.00000 0.00001 0.00001 2.07656 R135 2.06742 0.00000 -0.00004 0.00000 -0.00004 2.06739 R136 2.94079 0.00008 0.00058 -0.00008 0.00050 2.94129 R137 2.07278 -0.00001 -0.00002 -0.00000 -0.00002 2.07275 R138 2.07005 0.00002 -0.00002 0.00002 -0.00000 2.07005 R139 2.97594 0.00031 -0.00170 0.00060 -0.00111 2.97484 R140 2.07612 -0.00005 0.00004 -0.00008 -0.00004 2.07608 R141 2.06837 0.00001 0.00007 0.00000 0.00007 2.06844 R142 2.37963 0.00009 -0.00018 0.00012 -0.00006 2.37957 R143 2.36521 -0.00036 0.00063 -0.00026 0.00037 2.36558 R144 2.32348 -0.00015 -0.00000 -0.00010 -0.00010 2.32338 R145 2.87611 -0.00002 -0.00003 -0.00001 -0.00004 2.87608 R146 2.06869 0.00000 0.00005 -0.00004 0.00001 2.06870 R147 2.07361 0.00002 -0.00004 0.00003 -0.00001 2.07360 R148 2.06420 -0.00002 -0.00006 0.00002 -0.00004 2.06416 R149 1.90899 -0.00001 0.00012 -0.00002 0.00009 1.90908 R150 1.90807 -0.00001 0.00011 -0.00001 0.00010 1.90817 R151 2.31150 -0.00002 0.00004 -0.00001 0.00003 2.31153 R152 2.87890 0.00001 -0.00007 0.00001 -0.00006 2.87884 R153 2.06826 -0.00003 -0.00032 -0.00009 -0.00042 2.06784 R154 2.06832 0.00001 -0.00003 0.00001 -0.00002 2.06830 R155 2.06871 0.00003 0.00036 0.00009 0.00045 2.06916 R156 1.93961 -0.00008 -0.00002 0.00002 -0.00000 1.93961 R157 1.90713 -0.00001 0.00001 0.00000 0.00001 1.90714 R158 2.32110 0.00006 -0.00008 0.00003 -0.00005 2.32105 R159 2.87096 0.00003 0.00008 0.00003 0.00011 2.87107 R160 2.06918 -0.00005 0.00005 -0.00005 -0.00000 2.06918 R161 2.07049 -0.00000 0.00021 -0.00000 0.00021 2.07070 R162 2.06452 -0.00001 -0.00008 -0.00001 -0.00009 2.06443 R163 1.92940 0.00007 -0.00006 0.00007 0.00001 1.92941 R164 1.91413 0.00002 -0.00001 0.00003 0.00002 1.91415 A1 1.97691 0.00003 0.00042 -0.00011 0.00030 1.97720 A2 2.02455 0.00003 0.00017 -0.00011 0.00006 2.02461 A3 2.08738 -0.00007 0.00009 -0.00015 -0.00006 2.08732 A4 1.89987 0.00005 -0.00016 0.00013 -0.00003 1.89984 A5 1.91337 0.00004 0.00021 -0.00004 0.00017 1.91354 A6 1.98808 -0.00009 0.00004 -0.00002 0.00002 1.98810 A7 1.90410 -0.00003 0.00022 -0.00012 0.00010 1.90420 A8 1.84542 0.00000 0.00000 0.00002 0.00002 1.84545 A9 1.91057 0.00002 -0.00031 0.00003 -0.00028 1.91029 A10 1.89177 -0.00009 -0.00003 -0.00006 -0.00009 1.89168 A11 1.87200 0.00002 -0.00014 0.00008 -0.00007 1.87193 A12 1.95324 0.00014 0.00038 -0.00008 0.00030 1.95355 A13 1.87608 0.00002 -0.00007 0.00007 0.00000 1.87609 A14 1.91373 0.00002 -0.00003 0.00012 0.00009 1.91382 A15 1.95421 -0.00011 -0.00012 -0.00013 -0.00025 1.95396 A16 2.09013 0.00001 0.00015 0.00001 0.00016 2.09029 A17 2.28313 0.00000 -0.00009 -0.00001 -0.00010 2.28302 A18 1.90487 -0.00001 0.00004 0.00001 0.00004 1.90491 A19 1.81773 -0.00000 0.00000 -0.00000 0.00000 1.81773 A20 2.15739 -0.00001 0.00006 0.00001 0.00007 2.15746 A21 1.99361 0.00003 -0.00004 0.00000 -0.00003 1.99358 A22 2.13181 -0.00003 -0.00000 -0.00003 -0.00003 2.13178 A23 1.81946 -0.00003 0.00001 0.00001 0.00002 1.81948 A24 2.22040 -0.00001 -0.00041 0.00015 -0.00026 2.22014 A25 2.22195 0.00004 -0.00002 -0.00004 -0.00006 2.22189 A26 1.88907 0.00001 -0.00001 -0.00002 -0.00002 1.88905 A27 2.26751 -0.00000 0.00005 0.00000 0.00005 2.26757 A28 2.12659 -0.00000 -0.00004 0.00001 -0.00003 2.12656 A29 2.11995 0.00012 0.00001 0.00017 0.00018 2.12013 A30 2.01186 -0.00009 -0.00004 -0.00012 -0.00016 2.01170 A31 2.14930 -0.00003 0.00002 -0.00009 -0.00007 2.14923 A32 2.00580 0.00002 -0.00028 -0.00000 -0.00029 2.00551 A33 2.03460 -0.00002 -0.00004 -0.00014 -0.00018 2.03442 A34 2.10318 0.00000 0.00006 0.00001 0.00006 2.10324 A35 1.92724 -0.00000 0.00002 0.00005 0.00007 1.92730 A36 1.90774 0.00000 -0.00011 -0.00007 -0.00018 1.90756 A37 1.98093 0.00001 -0.00001 -0.00013 -0.00014 1.98079 A38 1.92496 0.00001 0.00005 -0.00008 -0.00003 1.92493 A39 1.84105 0.00003 0.00010 0.00003 0.00013 1.84118 A40 1.88055 -0.00005 -0.00004 0.00020 0.00016 1.88070 A41 1.91292 -0.00008 -0.00017 -0.00003 -0.00020 1.91272 A42 1.91611 -0.00004 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Maximum Force 0.000366 0.002500 YES RMS Force 0.000049 0.001667 YES Maximum Displacement 0.123589 0.010000 NO RMS Displacement 0.008951 0.006667 NO Predicted change in Energy=-5.664990D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 06:04:57 2025, MaxMem= 4026531840 cpu: 11.3 elap: 0.7 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.447486 6.369911 18.186545 2 1 0 21.884226 5.439185 18.184783 3 6 0 21.301564 6.938890 19.529307 4 1 0 20.235495 7.043523 19.755244 5 6 0 21.953968 5.985029 20.576450 6 1 0 23.045584 6.053725 20.474895 7 1 0 21.691561 6.364060 21.568376 8 6 0 21.519014 4.565251 20.386762 9 7 0 22.021265 3.826986 19.324650 10 6 0 21.345520 2.685728 19.374543 11 1 0 21.505358 1.866373 18.690545 12 7 0 20.439622 2.613468 20.398944 13 6 0 20.557781 3.821544 21.040361 14 1 0 19.958094 4.069471 21.901686 15 6 0 21.898273 8.344835 19.677226 16 8 0 21.640453 9.050746 20.645184 17 7 0 13.091595 3.025965 26.337083 18 1 0 13.581421 2.924047 27.218999 19 6 0 13.920004 2.838127 25.147500 20 1 0 14.219285 3.806315 24.733596 21 6 0 15.164423 2.008084 25.519327 22 1 0 14.852097 1.054198 25.957406 23 1 0 15.739863 1.779792 24.618240 24 16 0 16.292858 2.809679 26.723248 25 6 0 13.192693 2.107357 24.001291 26 8 0 13.504591 2.374688 22.837887 27 7 0 12.195517 3.588351 20.074808 28 1 0 12.940434 4.239595 20.282467 29 6 0 12.330105 2.766873 18.885674 30 1 0 11.491766 2.963132 18.209216 31 6 0 13.670684 3.036886 18.178579 32 1 0 14.496767 2.732432 18.828350 33 1 0 13.706907 2.430917 17.269677 34 16 0 13.902549 4.820175 17.775772 35 6 0 12.255324 1.255556 19.186561 36 8 0 11.761373 0.483236 18.356185 37 7 0 12.822622 0.853178 20.346356 38 1 0 13.074487 1.534914 21.064037 39 6 0 12.848728 -0.561356 20.722523 40 1 0 12.981485 -1.132322 19.799734 41 6 0 14.002163 -0.892337 21.686538 42 1 0 13.876506 -0.325469 22.612301 43 1 0 13.897972 -1.953775 21.947395 44 6 0 15.363528 -0.646841 21.113333 45 7 0 15.910870 -1.473613 20.149150 46 6 0 17.103674 -0.953394 19.924148 47 1 0 17.822350 -1.370753 19.234690 48 7 0 17.399121 0.158510 20.695030 49 6 0 16.270862 0.348685 21.440800 50 1 0 16.169459 1.166788 22.135142 51 6 0 11.466133 -0.885493 21.324562 52 8 0 11.220124 -0.846522 22.535037 53 26 0 19.018051 1.255780 20.647639 54 6 0 20.748468 -1.049561 18.816637 55 6 0 20.306603 0.036740 23.510948 56 6 0 17.260749 3.629491 22.440648 57 6 0 17.700238 2.539311 17.748701 58 7 0 20.260909 -0.180964 21.068882 59 6 0 20.903431 -1.045349 20.192600 60 6 0 21.754291 -1.983532 20.913149 61 6 0 21.619065 -1.675671 22.242262 62 6 0 20.695439 -0.557030 22.323662 63 6 0 22.267183 -2.349873 23.411958 64 6 0 22.608050 -3.039154 20.274446 65 6 0 24.039456 -2.563585 19.897482 66 6 0 25.120650 -2.811921 20.975883 67 8 0 26.250642 -2.309323 20.737798 68 8 0 24.852079 -3.512002 21.990462 69 7 0 18.813617 1.745630 22.610016 70 6 0 19.428448 1.111305 23.649835 71 6 0 19.052087 1.698253 24.916659 72 6 0 18.184032 2.725900 24.619816 73 6 0 18.045571 2.737765 23.168835 74 6 0 19.548595 1.230361 26.254351 75 6 0 17.496667 3.677415 25.554639 76 6 0 18.447140 4.503547 26.433646 77 7 0 17.732985 2.814834 20.179016 78 6 0 17.117156 3.663313 21.055416 79 6 0 16.278637 4.611401 20.352136 80 6 0 16.413074 4.321783 19.012359 81 6 0 17.320851 3.181392 18.936711 82 6 0 15.430070 5.649634 21.028884 83 6 0 15.779877 4.984377 17.822925 84 6 0 16.093750 6.482938 17.682076 85 7 0 19.176856 0.807580 18.665681 86 6 0 18.541689 1.449085 17.622486 87 6 0 18.905514 0.833099 16.354481 88 6 0 19.776326 -0.180892 16.645641 89 6 0 19.925577 -0.170918 18.101628 90 6 0 18.391827 1.265175 15.013349 91 6 0 20.462318 -1.160438 15.742606 92 6 0 19.876231 -2.600869 15.807701 93 6 0 20.964645 -3.696162 16.114036 94 8 0 21.878791 -3.350954 16.908258 95 8 0 20.762564 -4.796301 15.551999 96 1 0 17.301333 1.154839 14.939766 97 1 0 18.623298 2.318611 14.803089 98 1 0 18.835723 0.664170 14.214216 99 1 0 14.836900 5.200836 21.837196 100 1 0 16.037675 6.447581 21.477805 101 1 0 14.735778 6.117156 20.326638 102 1 0 19.644815 0.139168 26.282620 103 1 0 20.539155 1.644603 26.490333 104 1 0 18.862196 1.517153 27.055410 105 1 0 22.553329 -1.626042 24.185550 106 1 0 21.585149 -3.074131 23.883138 107 1 0 23.171313 -2.881402 23.089190 108 1 0 19.143567 -2.675377 16.622934 109 1 0 19.344581 -2.857172 14.885884 110 1 0 15.743125 7.053494 18.546691 111 1 0 17.174976 6.635156 17.592251 112 1 0 15.614354 6.893663 16.785317 113 1 0 19.050920 3.868162 27.087656 114 1 0 19.130963 5.067121 25.789880 115 1 0 17.890431 5.213302 27.056387 116 1 0 24.353089 -3.097002 18.991425 117 1 0 24.049601 -1.499735 19.634491 118 1 0 20.426823 -0.790967 14.710462 119 1 0 21.518233 -1.236931 16.023939 120 1 0 22.718988 -3.882887 20.962037 121 1 0 22.126119 -3.407601 19.361324 122 1 0 17.284685 2.923113 16.823505 123 1 0 16.701455 4.374534 22.995329 124 1 0 20.733781 -0.374916 24.418159 125 1 0 21.288036 -1.803345 18.240264 126 1 0 16.128811 4.492421 16.912895 127 1 0 16.882633 4.376784 24.982419 128 6 0 20.462360 6.573912 17.253366 129 8 0 19.633254 7.477382 17.342497 130 6 0 20.465290 5.579126 16.101525 131 1 0 21.475546 5.252614 15.834765 132 1 0 19.900322 4.687856 16.402389 133 1 0 19.976094 6.028140 15.234227 134 7 0 22.788443 8.705791 18.705238 135 1 0 22.810488 8.168651 17.849909 136 1 0 23.104726 9.664696 18.696281 137 6 0 12.033440 3.903855 26.319285 138 8 0 11.586246 4.377978 25.284170 139 6 0 11.426677 4.225125 27.679221 140 1 0 10.355631 4.003191 27.647634 141 1 0 11.881708 3.671638 28.506579 142 1 0 11.532421 5.298544 27.867674 143 7 0 12.333601 1.136374 24.364498 144 1 0 11.918927 0.500222 23.673961 145 1 0 12.112624 1.010773 25.341178 146 6 0 10.993971 3.710209 20.718067 147 8 0 10.021776 3.027870 20.405279 148 6 0 10.962502 4.722001 21.851014 149 1 0 11.272061 4.255096 22.791819 150 1 0 11.626679 5.573947 21.667257 151 1 0 9.937043 5.080200 21.967525 152 7 0 10.524755 -1.190466 20.392201 153 1 0 10.719763 -0.883647 19.438117 154 1 0 9.562579 -1.153314 20.706611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243449 0.0160364 0.0153183 Leave Link 202 at Tue Apr 1 06:04:57 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18657.0865046978 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 06:04:57 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74622 LenP2D= 215286. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1283 1291 1298 1304 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 06:05:01 2025, MaxMem= 4026531840 cpu: 61.5 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 06:05:01 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.001503 -0.002379 0.001641 Rot= 1.000000 -0.000004 -0.000025 -0.000029 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92713862720 Leave Link 401 at Tue Apr 1 06:05:11 2025, MaxMem= 4026531840 cpu: 185.3 elap: 10.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80018729563 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80018729563 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-04 BMatP= 4.10D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 GapD= 0.932 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.42D-05 MaxDP=4.85D-03 OVMax= 4.81D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -4819.80099866036 Delta-E= -0.000811364731 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80099866036 IErMin= 2 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 4.10D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.756D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.755D-01 0.108D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=4.87D-03 DE=-8.11D-04 OVMax= 1.74D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 1.07D+00 E= -4819.80064528565 Delta-E= 0.000353374715 Rises=F Damp=F DIIS: error= 8.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80099866036 IErMin= 2 ErrMin= 1.28D-04 ErrMax= 8.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 6.07D-06 IDIUse=3 WtCom= 2.54D-01 WtEn= 7.46D-01 Coeff-Com: -0.749D-01 0.102D+01 0.560D-01 Coeff-En: 0.000D+00 0.965D+00 0.355D-01 Coeff: -0.190D-01 0.978D+00 0.407D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=4.70D-03 DE= 3.53D-04 OVMax= 1.78D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.70D-06 CP: 1.00D+00 1.08D+00 1.04D-01 E= -4819.80100383293 Delta-E= -0.000358547280 Rises=F Damp=F DIIS: error= 5.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4819.80100383293 IErMin= 4 ErrMin= 5.03D-05 ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-06 BMatP= 6.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-01 0.632D+00 0.285D-01 0.392D+00 Coeff: -0.526D-01 0.632D+00 0.285D-01 0.392D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=5.59D-04 DE=-3.59D-04 OVMax= 4.08D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.39D-06 CP: 1.00D+00 1.10D+00 2.39D-02 1.84D-01 E= -4819.80100444886 Delta-E= -0.000000615935 Rises=F Damp=F DIIS: error= 4.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4819.80100444886 IErMin= 5 ErrMin= 4.94D-05 ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 5.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-01 0.402D+00 0.262D-01 0.342D+00 0.265D+00 Coeff: -0.351D-01 0.402D+00 0.262D-01 0.342D+00 0.265D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=1.07D-03 DE=-6.16D-07 OVMax= 6.88D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.44D-06 CP: 1.00D+00 1.10D+00 3.25D-02 8.78D-01 -3.96D-01 E= -4819.80099881154 Delta-E= 0.000005637325 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4819.80100444886 IErMin= 5 ErrMin= 4.94D-05 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-06 BMatP= 4.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.217D+00 0.242D-01 0.267D+00 0.347D+00 0.165D+00 Coeff: -0.201D-01 0.217D+00 0.242D-01 0.267D+00 0.347D+00 0.165D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=8.33D-04 DE= 5.64D-06 OVMax= 4.30D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.10D+00 1.27D-01 4.41D-01 4.61D-01 CP: 1.34D-01 E= -4819.80100873755 Delta-E= -0.000009926011 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80100873755 IErMin= 7 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-07 BMatP= 4.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-02 0.972D-01 0.853D-02 0.179D+00 0.276D+00 0.172D+00 Coeff-Com: 0.277D+00 Coeff: -0.978D-02 0.972D-01 0.853D-02 0.179D+00 0.276D+00 0.172D+00 Coeff: 0.277D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=3.78D-04 DE=-9.93D-06 OVMax= 2.25D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.07D-07 CP: 1.00D+00 1.10D+00 3.12D-02 5.62D-01 4.26D-01 CP: 2.62D-01 4.87D-01 E= -4819.80100969553 Delta-E= -0.000000957978 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80100969553 IErMin= 8 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-07 BMatP= 9.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-02 0.298D-01 0.925D-02 0.860D-01 0.168D+00 0.120D+00 Coeff-Com: 0.273D+00 0.317D+00 Coeff: -0.349D-02 0.298D-01 0.925D-02 0.860D-01 0.168D+00 0.120D+00 Coeff: 0.273D+00 0.317D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.57D-04 DE=-9.58D-07 OVMax= 1.02D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 1.00D+00 1.10D+00 8.48D-02 5.27D-01 4.00D-01 CP: 3.45D-01 6.57D-01 4.88D-01 E= -4819.80101018912 Delta-E= -0.000000493597 Rises=F Damp=F DIIS: error= 9.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80101018912 IErMin= 9 ErrMin= 9.32D-06 ErrMax= 9.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-08 BMatP= 4.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.670D-02 0.368D-02 0.231D-01 0.627D-01 0.430D-01 Coeff-Com: 0.155D+00 0.328D+00 0.391D+00 Coeff: 0.143D-03-0.670D-02 0.368D-02 0.231D-01 0.627D-01 0.430D-01 Coeff: 0.155D+00 0.328D+00 0.391D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=3.94D-05 DE=-4.94D-07 OVMax= 2.37D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.10D+00 7.18D-02 5.44D-01 4.41D-01 CP: 3.39D-01 7.66D-01 7.15D-01 9.07D-01 E= -4819.80101028077 Delta-E= -0.000000091644 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80101028077 IErMin=10 ErrMin= 3.37D-06 ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-09 BMatP= 6.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-03-0.113D-01 0.265D-02-0.403D-02 0.494D-02-0.474D-02 Coeff-Com: 0.351D-01 0.186D+00 0.230D+00 0.561D+00 Coeff: 0.867D-03-0.113D-01 0.265D-02-0.403D-02 0.494D-02-0.474D-02 Coeff: 0.351D-01 0.186D+00 0.230D+00 0.561D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=3.96D-05 DE=-9.16D-08 OVMax= 1.89D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.03D-08 CP: 1.00D+00 1.10D+00 7.12D-02 5.46D-01 4.59D-01 CP: 3.60D-01 8.40D-01 8.64D-01 1.18D+00 1.22D+00 E= -4819.80101029509 Delta-E= -0.000000014319 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80101029509 IErMin=11 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 6.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-03-0.473D-02 0.257D-02-0.107D-01-0.193D-01-0.260D-01 Coeff-Com: -0.407D-01 0.311D-01-0.176D-01 0.339D+00 0.746D+00 Coeff: 0.491D-03-0.473D-02 0.257D-02-0.107D-01-0.193D-01-0.260D-01 Coeff: -0.407D-01 0.311D-01-0.176D-01 0.339D+00 0.746D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=4.88D-05 DE=-1.43D-08 OVMax= 2.33D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.22D-08 CP: 1.00D+00 1.10D+00 7.18D-02 5.45D-01 4.82D-01 CP: 3.79D-01 9.50D-01 1.01D+00 1.47D+00 1.73D+00 CP: 1.10D+00 E= -4819.80101030411 Delta-E= -0.000000009022 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80101030411 IErMin=12 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 3.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-04 0.299D-02 0.207D-02-0.803D-02-0.226D-01-0.267D-01 Coeff-Com: -0.703D-01-0.729D-01-0.189D+00-0.614D-01 0.746D+00 0.700D+00 Coeff: -0.942D-04 0.299D-02 0.207D-02-0.803D-02-0.226D-01-0.267D-01 Coeff: -0.703D-01-0.729D-01-0.189D+00-0.614D-01 0.746D+00 0.700D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=5.31D-05 DE=-9.02D-09 OVMax= 2.53D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 1.00D+00 1.11D+00 7.07D-02 5.50D-01 5.02D-01 CP: 4.06D-01 1.05D+00 1.19D+00 1.80D+00 2.26D+00 CP: 1.85D+00 8.76D-01 E= -4819.80101031053 Delta-E= -0.000000006425 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80101031053 IErMin=13 ErrMin= 9.44D-07 ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03 0.460D-02 0.153D-02-0.328D-02-0.124D-01-0.160D-01 Coeff-Com: -0.486D-01-0.704D-01-0.169D+00-0.185D+00 0.393D+00 0.616D+00 Coeff-Com: 0.489D+00 Coeff: -0.275D-03 0.460D-02 0.153D-02-0.328D-02-0.124D-01-0.160D-01 Coeff: -0.486D-01-0.704D-01-0.169D+00-0.185D+00 0.393D+00 0.616D+00 Coeff: 0.489D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.62D-05 DE=-6.42D-09 OVMax= 1.24D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 1.11D+00 7.12D-02 5.49D-01 5.16D-01 CP: 4.16D-01 1.11D+00 1.27D+00 1.96D+00 2.55D+00 CP: 2.10D+00 1.32D+00 8.22D-01 E= -4819.80101031336 Delta-E= -0.000000002830 Rises=F Damp=F DIIS: error= 8.56D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80101031336 IErMin=14 ErrMin= 8.56D-07 ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 9.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.289D-02 0.923D-03-0.602D-03-0.415D-02-0.658D-02 Coeff-Com: -0.213D-01-0.333D-01-0.874D-01-0.124D+00 0.134D+00 0.317D+00 Coeff-Com: 0.397D+00 0.426D+00 Coeff: -0.193D-03 0.289D-02 0.923D-03-0.602D-03-0.415D-02-0.658D-02 Coeff: -0.213D-01-0.333D-01-0.874D-01-0.124D+00 0.134D+00 0.317D+00 Coeff: 0.397D+00 0.426D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=7.05D-06 DE=-2.83D-09 OVMax= 3.48D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.11D+00 7.06D-02 5.49D-01 5.20D-01 CP: 4.18D-01 1.12D+00 1.30D+00 2.00D+00 2.62D+00 CP: 2.22D+00 1.42D+00 1.15D+00 8.97D-01 E= -4819.80101031286 Delta-E= 0.000000000502 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4819.80101031336 IErMin=15 ErrMin= 4.16D-07 ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-04 0.728D-03 0.538D-03 0.239D-03 0.472D-03 0.294D-03 Coeff-Com: -0.140D-02-0.224D-02-0.146D-01-0.351D-01-0.301D-01 0.361D-01 Coeff-Com: 0.139D+00 0.331D+00 0.576D+00 Coeff: -0.574D-04 0.728D-03 0.538D-03 0.239D-03 0.472D-03 0.294D-03 Coeff: -0.140D-02-0.224D-02-0.146D-01-0.351D-01-0.301D-01 0.361D-01 Coeff: 0.139D+00 0.331D+00 0.576D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=6.86D-06 DE= 5.02D-10 OVMax= 2.39D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 6.80D-09 CP: 1.00D+00 1.11D+00 7.09D-02 5.49D-01 5.22D-01 CP: 4.20D-01 1.13D+00 1.31D+00 2.04D+00 2.67D+00 CP: 2.31D+00 1.56D+00 1.36D+00 1.31D+00 1.07D+00 E= -4819.80101031233 Delta-E= 0.000000000535 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4819.80101031336 IErMin=16 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-04-0.719D-03 0.205D-03 0.314D-03 0.216D-02 0.335D-02 Coeff-Com: 0.829D-02 0.143D-01 0.264D-01 0.281D-01-0.911D-01-0.117D+00 Coeff-Com: -0.604D-01 0.945D-01 0.492D+00 0.599D+00 Coeff: 0.404D-04-0.719D-03 0.205D-03 0.314D-03 0.216D-02 0.335D-02 Coeff: 0.829D-02 0.143D-01 0.264D-01 0.281D-01-0.911D-01-0.117D+00 Coeff: -0.604D-01 0.945D-01 0.492D+00 0.599D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=5.59D-06 DE= 5.35D-10 OVMax= 1.57D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 5.22D-09 CP: 1.00D+00 1.11D+00 7.08D-02 5.49D-01 5.23D-01 CP: 4.22D-01 1.14D+00 1.32D+00 2.06D+00 2.71D+00 CP: 2.38D+00 1.69D+00 1.60D+00 1.66D+00 1.60D+00 CP: 1.02D+00 E= -4819.80101031376 Delta-E= -0.000000001437 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80101031376 IErMin=17 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 3.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.759D-04-0.116D-02 0.269D-04 0.560D-04 0.187D-02 0.290D-02 Coeff-Com: 0.892D-02 0.168D-01 0.339D-01 0.532D-01-0.668D-01-0.132D+00 Coeff-Com: -0.137D+00-0.115D+00 0.129D+00 0.579D+00 0.626D+00 Coeff: 0.759D-04-0.116D-02 0.269D-04 0.560D-04 0.187D-02 0.290D-02 Coeff: 0.892D-02 0.168D-01 0.339D-01 0.532D-01-0.668D-01-0.132D+00 Coeff: -0.137D+00-0.115D+00 0.129D+00 0.579D+00 0.626D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=4.34D-06 DE=-1.44D-09 OVMax= 1.25D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 3.24D-09 CP: 1.00D+00 1.11D+00 7.08D-02 5.49D-01 5.24D-01 CP: 4.22D-01 1.14D+00 1.32D+00 2.07D+00 2.73D+00 CP: 2.43D+00 1.80D+00 1.82D+00 2.03D+00 2.00D+00 CP: 1.77D+00 1.03D+00 E= -4819.80101031298 Delta-E= 0.000000000782 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -4819.80101031376 IErMin=18 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-04-0.442D-03 0.181D-04-0.339D-03-0.553D-04 0.401D-03 Coeff-Com: 0.147D-02 0.368D-02 0.833D-02 0.237D-01 0.235D-02-0.301D-01 Coeff-Com: -0.663D-01-0.179D+00-0.221D+00 0.182D-01 0.538D+00 0.901D+00 Coeff: 0.341D-04-0.442D-03 0.181D-04-0.339D-03-0.553D-04 0.401D-03 Coeff: 0.147D-02 0.368D-02 0.833D-02 0.237D-01 0.235D-02-0.301D-01 Coeff: -0.663D-01-0.179D+00-0.221D+00 0.182D-01 0.538D+00 0.901D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=6.27D-06 DE= 7.82D-10 OVMax= 1.56D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 2.51D-09 CP: 1.00D+00 1.11D+00 7.08D-02 5.49D-01 5.25D-01 CP: 4.23D-01 1.14D+00 1.33D+00 2.08D+00 2.75D+00 CP: 2.49D+00 1.93D+00 2.08D+00 2.46D+00 2.55D+00 CP: 2.44D+00 1.84D+00 1.37D+00 E= -4819.80101031385 Delta-E= -0.000000000869 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80101031385 IErMin=19 ErrMin= 5.13D-08 ErrMax= 5.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-05 0.108D-03 0.410D-04-0.350D-03-0.812D-03-0.720D-03 Coeff-Com: -0.236D-02-0.375D-02-0.699D-02-0.155D-02 0.286D-01 0.301D-01 Coeff-Com: 0.488D-02-0.111D+00-0.221D+00-0.237D+00 0.195D+00 0.763D+00 Coeff-Com: 0.564D+00 Coeff: -0.217D-05 0.108D-03 0.410D-04-0.350D-03-0.812D-03-0.720D-03 Coeff: -0.236D-02-0.375D-02-0.699D-02-0.155D-02 0.286D-01 0.301D-01 Coeff: 0.488D-02-0.111D+00-0.221D+00-0.237D+00 0.195D+00 0.763D+00 Coeff: 0.564D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.69D-09 MaxDP=2.79D-06 DE=-8.69D-10 OVMax= 7.70D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.55D-09 CP: 1.00D+00 1.11D+00 7.08D-02 5.49D-01 5.25D-01 CP: 4.23D-01 1.14D+00 1.33D+00 2.09D+00 2.75D+00 CP: 2.52D+00 1.99D+00 2.20D+00 2.67D+00 2.80D+00 CP: 2.84D+00 2.24D+00 1.91D+00 9.65D-01 E= -4819.80101031336 Delta-E= 0.000000000487 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80101031385 IErMin=20 ErrMin= 2.81D-08 ErrMax= 2.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 3.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.801D-05 0.158D-03 0.391D-04-0.192D-03-0.515D-03-0.454D-03 Coeff-Com: -0.182D-02-0.323D-02-0.632D-02-0.540D-02 0.175D-01 0.265D-01 Coeff-Com: 0.180D-01-0.443D-01-0.860D-01-0.162D+00 0.144D-01 0.325D+00 Coeff-Com: 0.366D+00 0.543D+00 Coeff: -0.801D-05 0.158D-03 0.391D-04-0.192D-03-0.515D-03-0.454D-03 Coeff: -0.182D-02-0.323D-02-0.632D-02-0.540D-02 0.175D-01 0.265D-01 Coeff: 0.180D-01-0.443D-01-0.860D-01-0.162D+00 0.144D-01 0.325D+00 Coeff: 0.366D+00 0.543D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.30D-09 MaxDP=5.60D-07 DE= 4.87D-10 OVMax= 1.59D-06 SCF Done: E(RB3LYP) = -4819.80101031 A.U. after 20 cycles NFock= 20 Conv=0.23D-08 -V/T= 2.0168 KE= 4.740367423044D+03 PE=-4.868235908247D+04 EE= 2.046510414441D+04 Leave Link 502 at Tue Apr 1 06:12:44 2025, MaxMem= 4026531840 cpu: 8128.2 elap: 452.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 06:12:44 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74622 LenP2D= 215286. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 06:12:45 2025, MaxMem= 4026531840 cpu: 13.1 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 06:12:45 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 06:14:03 2025, MaxMem= 4026531840 cpu: 1414.2 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61669006D+01 1.75564252D+00-7.27812078D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000132580 0.000019787 -0.000006610 2 1 0.000010382 -0.000093414 0.000024702 3 6 -0.000070737 0.000007123 -0.000079764 4 1 0.000009402 0.000004782 0.000043019 5 6 0.000102736 -0.000044627 0.000034159 6 1 -0.000031505 0.000014316 0.000000137 7 1 -0.000024529 -0.000020574 0.000015795 8 6 -0.000061156 -0.000012996 0.000014126 9 7 0.000078195 -0.000054469 0.000034805 10 6 -0.000126250 0.000125328 -0.000078006 11 1 0.000000772 -0.000009170 0.000012385 12 7 0.000036351 -0.000035392 -0.000100265 13 6 0.000033541 -0.000017525 0.000053967 14 1 -0.000038307 0.000022262 -0.000031258 15 6 -0.000113738 0.000031643 0.000037001 16 8 0.000058885 0.000004136 -0.000035163 17 7 0.000056725 0.000005984 0.000068495 18 1 -0.000019410 0.000012785 0.000003280 19 6 -0.000010264 0.000004290 -0.000076759 20 1 0.000004294 -0.000009704 -0.000018498 21 6 0.000054308 0.000015189 0.000010937 22 1 0.000013484 -0.000011253 -0.000021512 23 1 0.000022560 -0.000000341 -0.000005859 24 16 -0.000072188 0.000021871 0.000020145 25 6 0.000201744 -0.000023746 -0.000023452 26 8 -0.000040559 0.000011219 0.000043354 27 7 0.000030301 0.000072804 -0.000043641 28 1 -0.000000296 -0.000019506 -0.000013679 29 6 -0.000140424 -0.000034142 0.000107886 30 1 0.000026413 0.000013286 -0.000030620 31 6 0.000037541 -0.000031982 -0.000002411 32 1 -0.000011443 0.000029389 -0.000026885 33 1 -0.000006937 -0.000006608 -0.000002375 34 16 -0.000022670 -0.000013405 0.000003830 35 6 0.000210217 0.000108299 0.000040512 36 8 -0.000066796 -0.000012478 -0.000048514 37 7 -0.000070674 0.000065836 -0.000016395 38 1 0.000007782 0.000029704 -0.000037212 39 6 -0.000014812 -0.000051151 0.000048256 40 1 0.000022158 -0.000041505 -0.000010173 41 6 -0.000027759 0.000020970 -0.000055712 42 1 0.000015606 -0.000029410 -0.000014205 43 1 -0.000016899 -0.000003425 0.000026636 44 6 0.000059982 0.000078078 0.000017039 45 7 0.000019993 -0.000007047 -0.000026401 46 6 -0.000079613 0.000096474 0.000011078 47 1 0.000014557 -0.000010548 -0.000000438 48 7 0.000201232 -0.000121975 -0.000069710 49 6 -0.000188953 -0.000027104 0.000073375 50 1 0.000014594 0.000011552 0.000002067 51 6 0.000009540 -0.000189300 0.000064339 52 8 -0.000000287 0.000143676 0.000016107 53 26 0.000129612 -0.000199079 0.000174660 54 6 -0.000007976 -0.000043441 0.000019378 55 6 -0.000017871 0.000015766 -0.000037841 56 6 -0.000022243 0.000001659 0.000018677 57 6 -0.000011386 0.000015412 0.000057368 58 7 -0.000010400 0.000139914 0.000027764 59 6 0.000101015 0.000033703 -0.000021143 60 6 -0.000026774 0.000055748 -0.000027080 61 6 -0.000036763 -0.000021267 0.000034681 62 6 -0.000126618 -0.000062750 0.000038905 63 6 -0.000045492 -0.000057285 -0.000002584 64 6 -0.000037690 -0.000157838 -0.000019828 65 6 -0.000028149 0.000047685 0.000077014 66 6 0.000180735 0.000112086 -0.000031336 67 8 -0.000132733 -0.000046901 -0.000007903 68 8 -0.000016609 -0.000072756 0.000078504 69 7 -0.000038538 0.000131763 -0.000058144 70 6 0.000022677 -0.000026652 0.000036041 71 6 0.000004349 -0.000009693 -0.000031795 72 6 -0.000028311 -0.000017884 0.000012289 73 6 0.000092634 -0.000004447 -0.000005106 74 6 -0.000005884 -0.000014735 0.000000963 75 6 -0.000065364 -0.000038488 -0.000022632 76 6 0.000018604 0.000024831 0.000015906 77 7 -0.000177791 0.000119702 0.000046628 78 6 0.000008129 0.000020422 0.000004214 79 6 0.000032298 0.000023423 -0.000069387 80 6 -0.000010385 0.000011848 0.000003597 81 6 0.000112461 -0.000038327 -0.000047344 82 6 0.000003985 -0.000009716 0.000036417 83 6 -0.000026374 0.000010570 0.000021835 84 6 0.000038272 -0.000035336 0.000025653 85 7 0.000052893 -0.000103262 -0.000021116 86 6 -0.000048878 0.000048548 0.000026019 87 6 0.000057774 -0.000021958 -0.000099623 88 6 -0.000008155 -0.000030626 0.000179288 89 6 -0.000077517 0.000091824 -0.000096799 90 6 -0.000019174 0.000015818 0.000037050 91 6 -0.000021746 -0.000059305 -0.000029786 92 6 -0.000239175 0.000318059 -0.000053925 93 6 0.000194612 -0.000683117 -0.000346483 94 8 0.000064742 0.000098592 0.000150664 95 8 -0.000055504 0.000330454 0.000182847 96 1 -0.000001592 -0.000004416 0.000007489 97 1 0.000000617 0.000004585 -0.000009856 98 1 0.000006697 0.000005016 -0.000013468 99 1 -0.000000778 -0.000006285 -0.000011245 100 1 0.000006962 0.000007415 -0.000013676 101 1 -0.000008621 0.000001978 -0.000000746 102 1 0.000008444 0.000002436 -0.000000993 103 1 0.000005067 0.000001449 0.000003306 104 1 0.000003191 -0.000005355 -0.000000906 105 1 0.000009580 0.000033538 0.000028799 106 1 0.000034449 0.000040248 -0.000007257 107 1 0.000007314 -0.000023369 -0.000014632 108 1 0.000058717 -0.000024155 0.000000283 109 1 0.000005034 -0.000036487 0.000003552 110 1 -0.000011524 0.000000241 -0.000003872 111 1 -0.000013335 0.000023112 -0.000016571 112 1 -0.000001682 -0.000009770 -0.000005939 113 1 -0.000006098 0.000005862 -0.000004101 114 1 -0.000006447 -0.000000454 -0.000000547 115 1 0.000002607 0.000009438 0.000007751 116 1 -0.000005742 0.000008404 -0.000019419 117 1 0.000035581 -0.000020239 -0.000070895 118 1 -0.000005077 0.000009119 0.000009122 119 1 0.000023792 -0.000007371 0.000017897 120 1 0.000049785 0.000051176 -0.000021783 121 1 -0.000016014 0.000048881 -0.000007041 122 1 -0.000016903 0.000008582 -0.000004371 123 1 -0.000005800 -0.000017181 0.000002926 124 1 0.000002175 -0.000012228 0.000000050 125 1 0.000039133 0.000013477 -0.000030380 126 1 0.000014454 -0.000004320 -0.000016104 127 1 0.000022797 -0.000008131 0.000008603 128 6 -0.000092718 0.000226738 -0.000142434 129 8 0.000062355 -0.000082598 0.000036690 130 6 0.000001144 -0.000021286 0.000051167 131 1 0.000011401 0.000001425 0.000012201 132 1 0.000006487 -0.000045783 -0.000018700 133 1 -0.000017926 0.000010359 0.000040952 134 7 0.000052703 -0.000006487 -0.000032621 135 1 -0.000014211 0.000000174 0.000019099 136 1 -0.000023703 -0.000009171 0.000005219 137 6 -0.000124167 -0.000090347 -0.000040295 138 8 0.000024354 -0.000013548 0.000017066 139 6 -0.000052199 0.000022233 -0.000001513 140 1 0.000030990 0.000022020 -0.000031428 141 1 0.000014007 -0.000016404 -0.000001878 142 1 0.000045949 0.000018978 0.000047945 143 7 -0.000111007 0.000068457 -0.000099721 144 1 0.000023866 -0.000037710 0.000135341 145 1 -0.000021771 -0.000056146 -0.000016164 146 6 0.000069569 0.000001902 0.000021510 147 8 -0.000058553 -0.000053737 -0.000026880 148 6 0.000022548 0.000058439 0.000008212 149 1 -0.000032692 0.000016858 -0.000020850 150 1 -0.000011321 -0.000024504 -0.000015755 151 1 0.000006207 -0.000029899 0.000027498 152 7 -0.000057678 -0.000034589 0.000038655 153 1 0.000020224 0.000002005 -0.000078903 154 1 -0.000011604 0.000026479 0.000021183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683117 RMS 0.000070179 Leave Link 716 at Tue Apr 1 06:14:03 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363484 RMS 0.000046420 Search for a local minimum. Step number 41 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46420D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 DE= -7.45D-06 DEPred=-5.66D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.1382D+00 3.7046D-01 Trust test= 1.32D+00 RLast= 1.23D-01 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 ITU= 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 ITU= 0 Eigenvalues --- 0.00026 0.00054 0.00097 0.00213 0.00251 Eigenvalues --- 0.00266 0.00278 0.00315 0.00329 0.00353 Eigenvalues --- 0.00417 0.00446 0.00484 0.00497 0.00542 Eigenvalues --- 0.00576 0.00655 0.00674 0.00711 0.00722 Eigenvalues --- 0.00768 0.00786 0.00793 0.00812 0.00848 Eigenvalues --- 0.00939 0.00978 0.01004 0.01072 0.01091 Eigenvalues --- 0.01150 0.01215 0.01270 0.01293 0.01298 Eigenvalues --- 0.01332 0.01362 0.01381 0.01405 0.01420 Eigenvalues --- 0.01429 0.01433 0.01469 0.01495 0.01528 Eigenvalues --- 0.01542 0.01587 0.01596 0.01611 0.01669 Eigenvalues --- 0.01677 0.01703 0.01765 0.01774 0.01826 Eigenvalues --- 0.01870 0.01873 0.01900 0.01905 0.01932 Eigenvalues --- 0.01945 0.01957 0.01970 0.01992 0.02008 Eigenvalues --- 0.02016 0.02044 0.02071 0.02075 0.02085 Eigenvalues --- 0.02103 0.02116 0.02139 0.02147 0.02172 Eigenvalues --- 0.02195 0.02196 0.02208 0.02219 0.02234 Eigenvalues --- 0.02327 0.02374 0.02394 0.02439 0.02559 Eigenvalues --- 0.02578 0.02606 0.02705 0.02788 0.02969 Eigenvalues --- 0.02990 0.03144 0.03162 0.03385 0.03396 Eigenvalues --- 0.03671 0.03875 0.03917 0.04006 0.04142 Eigenvalues --- 0.04200 0.04412 0.04470 0.04594 0.04645 Eigenvalues --- 0.04752 0.04779 0.04851 0.04985 0.04997 Eigenvalues --- 0.05071 0.05141 0.05194 0.05343 0.05365 Eigenvalues --- 0.05417 0.05420 0.05433 0.05456 0.05527 Eigenvalues --- 0.05609 0.05647 0.05656 0.05725 0.05752 Eigenvalues --- 0.05847 0.05955 0.06002 0.06060 0.06216 Eigenvalues --- 0.06285 0.06448 0.06671 0.06709 0.06837 Eigenvalues --- 0.06942 0.06955 0.06970 0.07083 0.07099 Eigenvalues --- 0.07109 0.07175 0.07195 0.07203 0.07206 Eigenvalues --- 0.07250 0.07329 0.07383 0.07398 0.07548 Eigenvalues --- 0.07581 0.07784 0.08015 0.08607 0.09229 Eigenvalues --- 0.09495 0.09507 0.09550 0.09633 0.09656 Eigenvalues --- 0.09759 0.10053 0.10575 0.11174 0.11279 Eigenvalues --- 0.11585 0.11752 0.12102 0.12518 0.12979 Eigenvalues --- 0.13029 0.13039 0.13321 0.13361 0.13484 Eigenvalues --- 0.14007 0.14169 0.14410 0.14531 0.15293 Eigenvalues --- 0.15636 0.15717 0.15757 0.15868 0.15892 Eigenvalues --- 0.15925 0.15954 0.15973 0.15982 0.15986 Eigenvalues --- 0.15989 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16009 0.16016 0.16018 0.16021 0.16033 Eigenvalues --- 0.16042 0.16053 0.16071 0.16097 0.16136 Eigenvalues --- 0.16155 0.16231 0.16325 0.16530 0.16758 Eigenvalues --- 0.17118 0.17239 0.17544 0.17769 0.18234 Eigenvalues --- 0.18320 0.18998 0.19213 0.19293 0.19393 Eigenvalues --- 0.19530 0.19966 0.20146 0.20241 0.20787 Eigenvalues --- 0.21049 0.21212 0.21645 0.21848 0.22009 Eigenvalues --- 0.22079 0.22388 0.22767 0.22804 0.23002 Eigenvalues --- 0.23107 0.23265 0.23313 0.23450 0.23512 Eigenvalues --- 0.23713 0.23740 0.23783 0.23819 0.23857 Eigenvalues --- 0.23894 0.23934 0.24221 0.24294 0.24462 Eigenvalues --- 0.24580 0.24651 0.24734 0.24792 0.24853 Eigenvalues --- 0.24902 0.24910 0.24928 0.24958 0.24972 Eigenvalues --- 0.24980 0.24987 0.24997 0.24997 0.24999 Eigenvalues --- 0.25008 0.25017 0.25044 0.25058 0.25097 Eigenvalues --- 0.25128 0.25185 0.25413 0.25457 0.25701 Eigenvalues --- 0.26205 0.26262 0.26509 0.26619 0.26971 Eigenvalues --- 0.27269 0.27808 0.27878 0.27966 0.28364 Eigenvalues --- 0.28630 0.28660 0.28739 0.28904 0.29172 Eigenvalues --- 0.29703 0.29762 0.30322 0.30556 0.30588 Eigenvalues --- 0.31070 0.31367 0.31591 0.31747 0.32281 Eigenvalues --- 0.32370 0.32449 0.32487 0.32554 0.32771 Eigenvalues --- 0.32976 0.33106 0.33215 0.33380 0.33873 Eigenvalues --- 0.33902 0.33908 0.33915 0.33937 0.33943 Eigenvalues --- 0.33948 0.33982 0.33987 0.34001 0.34038 Eigenvalues --- 0.34062 0.34074 0.34136 0.34141 0.34149 Eigenvalues --- 0.34181 0.34193 0.34195 0.34200 0.34211 Eigenvalues --- 0.34222 0.34233 0.34268 0.34279 0.34289 Eigenvalues --- 0.34320 0.34332 0.34337 0.34366 0.34379 Eigenvalues --- 0.34395 0.34411 0.34427 0.34442 0.34452 Eigenvalues --- 0.34468 0.34473 0.34494 0.34496 0.34510 Eigenvalues --- 0.34511 0.34529 0.34537 0.34556 0.34584 Eigenvalues --- 0.34615 0.34631 0.34740 0.34777 0.34897 Eigenvalues --- 0.35224 0.35517 0.35571 0.35653 0.35738 Eigenvalues --- 0.35764 0.36071 0.36116 0.36128 0.36273 Eigenvalues --- 0.36374 0.36529 0.36723 0.37487 0.37710 Eigenvalues --- 0.38691 0.38798 0.38950 0.39551 0.39732 Eigenvalues --- 0.40172 0.40616 0.41846 0.42071 0.42704 Eigenvalues --- 0.42960 0.43246 0.44047 0.44654 0.44813 Eigenvalues --- 0.45100 0.45189 0.45280 0.45359 0.45458 Eigenvalues --- 0.45634 0.45839 0.45975 0.46028 0.46050 Eigenvalues --- 0.46187 0.46558 0.47393 0.47546 0.47808 Eigenvalues --- 0.48050 0.48531 0.48679 0.49002 0.49031 Eigenvalues --- 0.49265 0.50219 0.50567 0.50725 0.51002 Eigenvalues --- 0.51416 0.51719 0.52357 0.52585 0.53292 Eigenvalues --- 0.53735 0.54272 0.56961 0.57315 0.60733 Eigenvalues --- 0.61900 0.62380 0.77326 0.79335 0.81256 Eigenvalues --- 0.83021 0.90775 0.90979 0.91650 0.92173 Eigenvalues --- 0.93191 0.93516 0.93750 1.05462 1.43617 Eigenvalues --- 4.11641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.81393330D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.45D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3624840316D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 8.11D-07 Info= 0 Equed=N FErr= 9.30D-11 BErr= 4.58D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.44854 0.53031 -0.35065 -0.71255 -0.30583 RFO-DIIS coefs: -0.00280 0.37555 0.41881 -0.24088 -0.16051 Iteration 1 RMS(Cart)= 0.00763606 RMS(Int)= 0.00009096 Iteration 2 RMS(Cart)= 0.00009580 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000272 ITry= 1 IFail=0 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94283 0.00009 -0.00004 0.00007 0.00003 1.94286 R2 2.76962 0.00001 -0.00016 0.00006 -0.00009 2.76953 R3 2.59307 0.00005 0.00043 -0.00006 0.00037 2.59344 R4 2.06880 0.00000 -0.00002 0.00000 -0.00002 2.06878 R5 2.94700 0.00006 0.00031 0.00000 0.00031 2.94731 R6 2.89974 0.00000 0.00009 0.00000 0.00009 2.89983 R7 2.07583 -0.00003 0.00001 -0.00006 -0.00005 2.07577 R8 2.06702 0.00001 -0.00002 0.00003 0.00000 2.06702 R9 2.82887 0.00001 -0.00003 0.00002 -0.00001 2.82887 R10 2.62214 0.00000 -0.00013 0.00009 -0.00004 2.62210 R11 2.60773 0.00000 -0.00001 -0.00000 -0.00002 2.60771 R12 2.50814 -0.00003 0.00000 -0.00003 -0.00002 2.50811 R13 2.03946 -0.00000 0.00002 -0.00001 0.00002 2.03947 R14 2.58780 -0.00002 0.00004 -0.00001 0.00002 2.58782 R15 2.59438 0.00002 -0.00005 0.00003 -0.00003 2.59436 R16 3.74434 0.00001 0.00015 -0.00011 0.00004 3.74438 R17 2.03790 0.00000 0.00000 0.00000 0.00000 2.03791 R18 2.31576 -0.00004 -0.00015 0.00002 -0.00013 2.31563 R19 2.58240 0.00001 0.00053 -0.00007 0.00045 2.58285 R20 1.91609 -0.00001 0.00008 0.00001 0.00009 1.91618 R21 2.76227 0.00006 -0.00000 0.00007 0.00007 2.76234 R22 2.59842 0.00001 -0.00005 0.00004 -0.00001 2.59842 R23 2.06860 -0.00000 0.00001 0.00001 0.00002 2.06862 R24 2.91276 -0.00006 0.00025 -0.00006 0.00019 2.91294 R25 2.91337 -0.00004 0.00005 -0.00008 -0.00003 2.91334 R26 2.06954 -0.00000 0.00000 -0.00002 -0.00001 2.06953 R27 2.06595 0.00002 -0.00001 0.00002 0.00001 2.06597 R28 3.46668 -0.00003 -0.00022 0.00002 -0.00020 3.46648 R29 3.56942 0.00000 0.00038 -0.00016 0.00022 3.56963 R30 2.33154 -0.00005 0.00000 -0.00000 0.00000 2.33154 R31 2.54431 0.00009 0.00002 0.00000 0.00002 2.54432 R32 1.91053 -0.00002 0.00017 -0.00002 0.00016 1.91069 R33 2.74302 -0.00004 0.00012 -0.00002 0.00010 2.74312 R34 2.58578 -0.00000 0.00014 -0.00001 0.00013 2.58591 R35 2.06917 0.00000 0.00015 -0.00001 0.00014 2.06930 R36 2.90922 -0.00000 0.00007 0.00002 0.00009 2.90931 R37 2.91545 -0.00006 -0.00009 -0.00004 -0.00014 2.91531 R38 2.06777 -0.00003 -0.00005 -0.00002 -0.00007 2.06769 R39 2.06544 0.00001 -0.00001 0.00001 -0.00000 2.06544 R40 3.48250 -0.00005 0.00015 -0.00002 0.00013 3.48263 R41 3.56230 0.00001 0.00009 -0.00006 0.00003 3.56233 R42 2.33745 0.00007 0.00006 -0.00001 0.00006 2.33751 R43 2.55558 -0.00003 -0.00016 0.00001 -0.00014 2.55543 R44 1.93017 -0.00000 0.00002 -0.00001 0.00001 1.93018 R45 2.76643 0.00014 0.00027 -0.00003 0.00024 2.76667 R46 2.06592 0.00003 -0.00001 0.00002 0.00001 2.06593 R47 2.90876 -0.00002 0.00002 -0.00007 -0.00006 2.90870 R48 2.91477 0.00007 0.00000 0.00003 0.00003 2.91480 R49 2.06505 -0.00003 -0.00005 0.00000 -0.00005 2.06501 R50 2.07488 0.00001 0.00003 0.00002 0.00004 2.07492 R51 2.82964 0.00006 0.00005 0.00001 0.00006 2.82969 R52 2.61356 0.00004 -0.00006 0.00006 -0.00000 2.61356 R53 2.61955 -0.00008 -0.00005 -0.00003 -0.00008 2.61946 R54 2.49561 0.00004 0.00005 -0.00005 -0.00000 2.49561 R55 2.04059 0.00001 0.00001 0.00001 0.00002 2.04061 R56 2.61703 -0.00005 -0.00005 -0.00003 -0.00007 2.61696 R57 2.58092 0.00015 0.00007 0.00014 0.00020 2.58112 R58 3.69691 0.00001 0.00002 -0.00007 -0.00005 3.69685 R59 2.03678 0.00001 0.00001 -0.00001 0.00000 2.03678 R60 2.33539 0.00002 -0.00002 -0.00000 -0.00003 2.33536 R61 2.56926 0.00005 0.00011 0.00001 0.00011 2.56937 R62 3.67714 -0.00008 0.00016 -0.00038 -0.00022 3.67693 R63 3.84162 -0.00004 0.00004 -0.00018 -0.00014 3.84148 R64 3.91937 0.00013 -0.00025 0.00052 0.00027 3.91964 R65 3.85164 0.00005 0.00008 0.00012 0.00020 3.85184 R66 2.61664 0.00003 0.00025 -0.00005 0.00020 2.61685 R67 2.64589 0.00002 -0.00031 0.00012 -0.00019 2.64569 R68 2.06277 0.00003 0.00008 -0.00002 0.00006 2.06283 R69 2.61398 -0.00004 -0.00016 0.00005 -0.00011 2.61387 R70 2.63556 -0.00003 0.00012 -0.00005 0.00007 2.63564 R71 2.04839 0.00001 -0.00002 0.00001 -0.00001 2.04838 R72 2.63302 0.00006 -0.00002 0.00004 0.00002 2.63304 R73 2.63251 0.00005 0.00007 -0.00005 0.00002 2.63253 R74 2.04891 -0.00001 -0.00001 -0.00000 -0.00001 2.04890 R75 2.65072 -0.00007 -0.00014 -0.00002 -0.00016 2.65056 R76 2.61340 -0.00001 0.00017 -0.00003 0.00014 2.61354 R77 2.04926 0.00001 -0.00000 0.00001 0.00001 2.04927 R78 2.62384 0.00007 -0.00018 0.00008 -0.00010 2.62374 R79 2.60804 -0.00001 0.00031 -0.00009 0.00022 2.60826 R80 2.75365 -0.00003 -0.00026 0.00003 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0.00014 0.00027 0.00041 -3.12906 D409 -0.00012 0.00002 0.00016 0.00014 0.00031 0.00019 D410 0.02885 0.00002 -0.00009 0.00017 0.00008 0.02893 D411 -3.12498 0.00001 -0.00007 0.00005 -0.00002 -3.12500 D412 -1.84938 0.00003 -0.00197 0.00061 -0.00136 -1.85073 D413 0.30431 0.00000 -0.00202 0.00067 -0.00135 0.30297 D414 2.34984 -0.00001 -0.00239 0.00083 -0.00156 2.34828 D415 1.27108 0.00004 -0.00167 0.00074 -0.00094 1.27014 D416 -2.85842 0.00001 -0.00172 0.00080 -0.00092 -2.85934 D417 -0.81289 0.00000 -0.00209 0.00095 -0.00114 -0.81403 D418 -2.19996 -0.00006 -0.00047 -0.00041 -0.00088 -2.20084 D419 -0.14158 -0.00006 0.00051 -0.00097 -0.00046 -0.14203 D420 1.91849 -0.00004 0.00003 -0.00060 -0.00057 1.91792 D421 1.93347 -0.00002 -0.00046 -0.00036 -0.00082 1.93265 D422 -2.29133 -0.00001 0.00052 -0.00093 -0.00040 -2.29173 D423 -0.23126 0.00000 0.00004 -0.00056 -0.00052 -0.23177 D424 -0.08970 -0.00002 -0.00046 -0.00042 -0.00088 -0.09058 D425 1.96869 -0.00001 0.00053 -0.00098 -0.00045 1.96823 D426 -2.25443 0.00000 0.00005 -0.00061 -0.00057 -2.25500 D427 0.62828 0.00003 0.00157 -0.00035 0.00122 0.62951 D428 -2.54581 -0.00006 0.00190 -0.00084 0.00106 -2.54475 D429 -1.47586 0.00002 0.00155 -0.00033 0.00122 -1.47464 D430 1.63323 -0.00007 0.00187 -0.00082 0.00106 1.63429 D431 2.80907 0.00006 0.00058 0.00016 0.00074 2.80981 D432 -0.36502 -0.00003 0.00091 -0.00033 0.00058 -0.36444 D433 -0.58738 -0.00004 -0.00112 -0.00087 -0.00198 -0.58936 D434 1.48735 -0.00003 -0.00163 -0.00048 -0.00211 1.48524 D435 -2.72548 -0.00003 -0.00137 -0.00067 -0.00203 -2.72751 D436 2.56647 0.00001 -0.00152 0.00002 -0.00150 2.56497 D437 -1.64199 0.00001 -0.00203 0.00040 -0.00163 -1.64362 D438 0.42837 0.00001 -0.00177 0.00022 -0.00155 0.42682 D439 -2.17539 -0.00004 -0.03900 -0.00211 -0.04111 -2.21650 D440 -0.05129 -0.00004 -0.03784 -0.00224 -0.04008 -0.09137 D441 2.07236 -0.00006 -0.03916 -0.00238 -0.04155 2.03081 D442 0.94150 0.00000 -0.03627 -0.00103 -0.03730 0.90420 D443 3.06560 -0.00000 -0.03512 -0.00116 -0.03627 3.02932 D444 -1.09394 -0.00002 -0.03644 -0.00130 -0.03774 -1.13168 D445 -1.53238 -0.00001 0.01599 -0.00094 0.01506 -1.51732 D446 0.56816 0.00000 0.01566 -0.00089 0.01477 0.58293 D447 2.68109 0.00001 0.01483 -0.00062 0.01421 2.69530 D448 1.58988 -0.00000 0.01414 0.00036 0.01450 1.60437 D449 -2.59277 0.00001 0.01381 0.00041 0.01421 -2.57856 D450 -0.47985 0.00002 0.01298 0.00067 0.01365 -0.46619 Item Value Threshold Converged? Maximum Force 0.000363 0.002500 YES RMS Force 0.000046 0.001667 YES Maximum Displacement 0.108810 0.010000 NO RMS Displacement 0.007638 0.006667 NO Predicted change in Energy=-4.130178D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 06:14:04 2025, MaxMem= 4026531840 cpu: 7.1 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.451836 6.369445 18.185845 2 1 0 21.889272 5.439027 18.185194 3 6 0 21.303139 6.938909 19.528043 4 1 0 20.236644 7.043683 19.751843 5 6 0 21.953450 5.985498 20.577139 6 1 0 23.045237 6.054137 20.477707 7 1 0 21.688991 6.365070 21.568315 8 6 0 21.518598 4.565654 20.387747 9 7 0 22.022280 3.826494 19.326963 10 6 0 21.346823 2.685098 19.377247 11 1 0 21.507837 1.864951 18.694462 12 7 0 20.440116 2.613430 20.400991 13 6 0 20.557023 3.822261 21.041183 14 1 0 19.955849 4.071105 21.901209 15 6 0 21.899633 8.344941 19.676501 16 8 0 21.639386 9.051952 20.642919 17 7 0 13.094511 3.031462 26.333024 18 1 0 13.583932 2.931173 27.215407 19 6 0 13.923404 2.840007 25.144309 20 1 0 14.225534 3.806852 24.729314 21 6 0 15.165549 2.007413 25.518439 22 1 0 14.850475 1.054297 25.956210 23 1 0 15.742120 1.777745 24.618415 24 16 0 16.293259 2.806857 26.724307 25 6 0 13.194963 2.109581 23.998620 26 8 0 13.506527 2.376013 22.834919 27 7 0 12.186730 3.585934 20.071494 28 1 0 12.924194 4.247550 20.273294 29 6 0 12.326806 2.763845 18.883351 30 1 0 11.490842 2.957440 18.203076 31 6 0 13.669602 3.035709 18.181088 32 1 0 14.493839 2.732929 18.833911 33 1 0 13.710017 2.429710 17.272385 34 16 0 13.900474 4.819288 17.778689 35 6 0 12.253789 1.252794 19.185627 36 8 0 11.760003 0.479361 18.356143 37 7 0 12.822214 0.851960 20.345317 38 1 0 13.074586 1.534701 21.061869 39 6 0 12.848566 -0.562260 20.723143 40 1 0 12.981120 -1.134234 19.800942 41 6 0 14.002352 -0.892110 21.687077 42 1 0 13.876804 -0.324620 22.612443 43 1 0 13.898330 -1.953356 21.948877 44 6 0 15.363675 -0.646743 21.113640 45 7 0 15.911465 -1.473910 20.150050 46 6 0 17.104198 -0.953525 19.925056 47 1 0 17.823142 -1.371128 19.236007 48 7 0 17.399225 0.158833 20.695372 49 6 0 16.270605 0.349208 21.440743 50 1 0 16.168638 1.167786 22.134444 51 6 0 11.466115 -0.885553 21.326012 52 8 0 11.220045 -0.843075 22.536342 53 26 0 19.018342 1.255826 20.649155 54 6 0 20.747800 -1.049040 18.816402 55 6 0 20.308234 0.036018 23.511347 56 6 0 17.260066 3.627703 22.443756 57 6 0 17.700894 2.541654 17.751072 58 7 0 20.261042 -0.181243 21.069220 59 6 0 20.902968 -1.045490 20.192452 60 6 0 21.753758 -1.984114 20.912261 61 6 0 21.619264 -1.676727 22.241614 62 6 0 20.696037 -0.557809 22.323819 63 6 0 22.267470 -2.352034 23.410622 64 6 0 22.607367 -3.039475 20.272871 65 6 0 24.038577 -2.563339 19.895532 66 6 0 25.120298 -2.811452 20.973316 67 8 0 26.250145 -2.308862 20.734658 68 8 0 24.852262 -3.511408 21.988237 69 7 0 18.814511 1.744906 22.611712 70 6 0 19.430180 1.110610 23.651047 71 6 0 19.054352 1.697155 24.918205 72 6 0 18.185683 2.724521 24.622061 73 6 0 18.046235 2.736555 23.171219 74 6 0 19.551556 1.229268 26.255642 75 6 0 17.498352 3.675435 25.557463 76 6 0 18.448500 4.500258 26.438039 77 7 0 17.733205 2.815322 20.181561 78 6 0 17.115977 3.662021 21.058575 79 6 0 16.275887 4.609286 20.356087 80 6 0 16.411108 4.321257 19.016077 81 6 0 17.320822 3.182417 18.939477 82 6 0 15.423475 5.643128 21.034648 83 6 0 15.777731 4.984193 17.826945 84 6 0 16.091422 6.482862 17.686899 85 7 0 19.176958 0.808812 18.666804 86 6 0 18.542330 1.451406 17.624142 87 6 0 18.906278 0.836449 16.355605 88 6 0 19.776318 -0.178429 16.646135 89 6 0 19.925354 -0.169620 18.102036 90 6 0 18.392855 1.269996 15.014829 91 6 0 20.461879 -1.157423 15.742124 92 6 0 19.876149 -2.598166 15.806647 93 6 0 20.965387 -3.693241 16.110379 94 8 0 21.880019 -3.349350 16.904658 95 8 0 20.764124 -4.792799 15.546906 96 1 0 17.302195 1.161120 14.941546 97 1 0 18.625631 2.323254 14.805075 98 1 0 18.835709 0.668914 14.215184 99 1 0 14.823073 5.187728 21.833925 100 1 0 16.028637 6.435986 21.495705 101 1 0 14.735750 6.118072 20.330999 102 1 0 19.652182 0.138464 26.282428 103 1 0 20.540168 1.647212 26.493295 104 1 0 18.863195 1.512136 27.056461 105 1 0 22.552156 -1.629328 24.185811 106 1 0 21.586046 -3.078068 23.879872 107 1 0 23.172415 -2.882030 23.087483 108 1 0 19.144402 -2.673301 16.622573 109 1 0 19.343577 -2.853528 14.885068 110 1 0 15.741461 7.052766 18.552208 111 1 0 17.172583 6.635097 17.596267 112 1 0 15.611481 6.894249 16.790739 113 1 0 19.051291 3.863969 27.092082 114 1 0 19.133308 5.064021 25.795477 115 1 0 17.891610 5.209768 27.060893 116 1 0 24.351908 -3.096351 18.989167 117 1 0 24.048446 -1.499454 19.632643 118 1 0 20.425623 -0.787290 14.710261 119 1 0 21.518023 -1.233647 16.022762 120 1 0 22.718815 -3.883464 20.960023 121 1 0 22.125113 -3.407459 19.359744 122 1 0 17.285549 2.926164 16.826071 123 1 0 16.699872 4.371689 22.998935 124 1 0 20.736134 -0.375716 24.418175 125 1 0 21.287253 -1.802538 18.239488 126 1 0 16.126912 4.492755 16.916732 127 1 0 16.885033 4.375747 24.985662 128 6 0 20.467497 6.572038 17.251239 129 8 0 19.637419 7.474625 17.339054 130 6 0 20.472668 5.576302 16.100285 131 1 0 21.483666 5.251909 15.833762 132 1 0 19.909898 4.683886 16.401934 133 1 0 19.982363 6.023364 15.232628 134 7 0 22.793012 8.704628 18.706652 135 1 0 22.814205 8.168193 17.850808 136 1 0 23.107073 9.664301 18.696757 137 6 0 12.037785 3.911012 26.312845 138 8 0 11.591114 4.382872 25.276463 139 6 0 11.435385 4.241096 27.672585 140 1 0 10.357069 4.060770 27.632337 141 1 0 11.864875 3.662351 28.496311 142 1 0 11.581229 5.307731 27.873738 143 7 0 12.334978 1.139761 24.362847 144 1 0 11.919239 0.503368 23.673206 145 1 0 12.113748 1.015569 25.339654 146 6 0 10.984502 3.698771 20.715271 147 8 0 10.018526 3.006355 20.405378 148 6 0 10.944935 4.713544 21.845372 149 1 0 11.273940 4.256429 22.784373 150 1 0 11.590345 5.577575 21.650956 151 1 0 9.914034 5.052166 21.971450 152 7 0 10.524568 -1.192781 20.394478 153 1 0 10.719487 -0.887650 19.439792 154 1 0 9.562522 -1.153688 20.709111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243478 0.0160337 0.0153188 Leave Link 202 at Tue Apr 1 06:14:04 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18657.0917339401 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 06:14:04 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74630 LenP2D= 215294. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1283 1291 1298 1304 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 06:14:08 2025, MaxMem= 4026531840 cpu: 61.3 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 06:14:08 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000747 -0.002375 0.000986 Rot= 1.000000 -0.000006 -0.000016 -0.000036 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92708770971 Leave Link 401 at Tue Apr 1 06:14:18 2025, MaxMem= 4026531840 cpu: 184.9 elap: 10.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80035258957 DIIS: error= 9.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80035258957 IErMin= 1 ErrMin= 9.69D-04 ErrMax= 9.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-04 BMatP= 3.29D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=4.62D-03 OVMax= 4.52D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.15D-05 CP: 1.00D+00 E= -4819.80100826969 Delta-E= -0.000655680127 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80100826969 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 3.29D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.768D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.767D-01 0.108D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=5.27D-03 DE=-6.56D-04 OVMax= 1.99D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-05 CP: 1.00D+00 1.06D+00 E= -4819.80056838027 Delta-E= 0.000439889427 Rises=F Damp=F DIIS: error= 9.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80100826969 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 9.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-04 BMatP= 4.92D-06 IDIUse=3 WtCom= 2.44D-01 WtEn= 7.56D-01 Coeff-Com: -0.771D-01 0.103D+01 0.491D-01 Coeff-En: 0.000D+00 0.971D+00 0.293D-01 Coeff: -0.188D-01 0.985D+00 0.342D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=4.44D-03 DE= 4.40D-04 OVMax= 1.71D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 1.00D+00 1.08D+00 2.22D-01 E= -4819.80100341885 Delta-E= -0.000435038586 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80100826969 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 4.92D-06 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 Coeff-Com: -0.545D-01 0.644D+00-0.328D-01 0.443D+00 Coeff-En: 0.000D+00 0.616D+00 0.000D+00 0.384D+00 Coeff: -0.259D-01 0.629D+00-0.156D-01 0.412D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.45D-03 DE=-4.35D-04 OVMax= 9.62D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 1.11D+00 -2.92D-01 6.03D-01 E= -4819.80095600953 Delta-E= 0.000047409321 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80100826969 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-05 BMatP= 4.92D-06 IDIUse=3 WtCom= 3.59D-01 WtEn= 6.41D-01 Coeff-Com: -0.375D-01 0.422D+00 0.656D-01 0.301D+00 0.249D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.699D+00 0.301D+00 Coeff: -0.135D-01 0.151D+00 0.236D-01 0.556D+00 0.283D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.20D-06 MaxDP=2.76D-03 DE= 4.74D-05 OVMax= 7.82D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 1.00D+00 1.10D+00 1.21D-01 1.96D-01 7.42D-03 E= -4819.80100299439 Delta-E= -0.000046984856 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80100826969 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 4.92D-06 IDIUse=3 WtCom= 4.54D-01 WtEn= 5.46D-01 EnCoef did 7 forward-backward iterations Coeff-Com: -0.238D-01 0.246D+00 0.261D-01 0.368D+00 0.242D+00 0.142D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.490D+00 0.267D+00 0.243D+00 Coeff: -0.108D-01 0.112D+00 0.118D-01 0.435D+00 0.256D+00 0.197D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=1.11D-03 DE=-4.70D-05 OVMax= 3.81D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 1.10D+00 1.03D-01 3.36D-01 6.69D-01 CP: -1.53D-01 E= -4819.80101358840 Delta-E= -0.000010594009 Rises=F Damp=F DIIS: error= 6.54D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80101358840 IErMin= 7 ErrMin= 6.54D-05 ErrMax= 6.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 4.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.970D-01-0.239D-01 0.383D+00 0.149D+00 0.215D+00 Coeff-Com: 0.191D+00 Coeff: -0.114D-01 0.970D-01-0.239D-01 0.383D+00 0.149D+00 0.215D+00 Coeff: 0.191D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=4.66D-04 DE=-1.06D-05 OVMax= 2.45D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.12D-07 CP: 1.00D+00 1.10D+00 4.18D-02 6.46D-01 3.25D-01 CP: 1.96D-01 2.72D-01 E= -4819.80101737974 Delta-E= -0.000003791341 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80101737974 IErMin= 8 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 3.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.192D-01-0.231D-01 0.237D+00 0.668D-01 0.158D+00 Coeff-Com: 0.170D+00 0.376D+00 Coeff: -0.361D-02 0.192D-01-0.231D-01 0.237D+00 0.668D-01 0.158D+00 Coeff: 0.170D+00 0.376D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.03D-07 MaxDP=7.37D-05 DE=-3.79D-06 OVMax= 5.16D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 1.10D+00 6.55D-02 6.21D-01 3.09D-01 CP: 2.55D-01 3.61D-01 5.11D-01 E= -4819.80101759212 Delta-E= -0.000000212385 Rises=F Damp=F DIIS: error= 5.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80101759212 IErMin= 9 ErrMin= 5.12D-06 ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-05-0.989D-02-0.989D-02 0.900D-01 0.211D-01 0.711D-01 Coeff-Com: 0.906D-01 0.334D+00 0.413D+00 Coeff: 0.213D-05-0.989D-02-0.989D-02 0.900D-01 0.211D-01 0.711D-01 Coeff: 0.906D-01 0.334D+00 0.413D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=1.73D-05 DE=-2.12D-07 OVMax= 7.56D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.10D+00 6.21D-02 6.39D-01 3.21D-01 CP: 2.47D-01 3.92D-01 6.70D-01 8.62D-01 E= -4819.80101761778 Delta-E= -0.000000025655 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80101761778 IErMin=10 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-03-0.935D-02 0.259D-02 0.625D-02 0.676D-02 0.133D-01 Coeff-Com: 0.232D-01 0.161D+00 0.228D+00 0.568D+00 Coeff: 0.628D-03-0.935D-02 0.259D-02 0.625D-02 0.676D-02 0.133D-01 Coeff: 0.232D-01 0.161D+00 0.228D+00 0.568D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.67D-08 MaxDP=1.79D-05 DE=-2.57D-08 OVMax= 8.64D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.67D-08 CP: 1.00D+00 1.10D+00 6.26D-02 6.37D-01 3.29D-01 CP: 2.52D-01 4.14D-01 7.57D-01 1.11D+00 1.18D+00 E= -4819.80101762243 Delta-E= -0.000000004653 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80101762243 IErMin=11 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-03-0.299D-02 0.721D-02-0.240D-01 0.260D-02-0.119D-01 Coeff-Com: -0.113D-01 0.292D-01 0.148D-01 0.342D+00 0.654D+00 Coeff: 0.375D-03-0.299D-02 0.721D-02-0.240D-01 0.260D-02-0.119D-01 Coeff: -0.113D-01 0.292D-01 0.148D-01 0.342D+00 0.654D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.44D-08 MaxDP=1.92D-05 DE=-4.65D-09 OVMax= 9.38D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 1.00D+00 1.10D+00 6.26D-02 6.38D-01 3.36D-01 CP: 2.55D-01 4.42D-01 8.34D-01 1.33D+00 1.63D+00 CP: 1.07D+00 E= -4819.80101762384 Delta-E= -0.000000001404 Rises=F Damp=F DIIS: error= 8.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80101762384 IErMin=12 ErrMin= 8.02D-07 ErrMax= 8.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-04 0.414D-02 0.754D-02-0.324D-01 0.352D-04-0.229D-01 Coeff-Com: -0.319D-01-0.762D-01-0.171D+00-0.812D-01 0.655D+00 0.749D+00 Coeff: -0.895D-04 0.414D-02 0.754D-02-0.324D-01 0.352D-04-0.229D-01 Coeff: -0.319D-01-0.762D-01-0.171D+00-0.812D-01 0.655D+00 0.749D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.52D-05 DE=-1.40D-09 OVMax= 1.20D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 1.10D+00 6.33D-02 6.40D-01 3.43D-01 CP: 2.62D-01 4.72D-01 9.36D-01 1.64D+00 2.14D+00 CP: 1.80D+00 9.09D-01 E= -4819.80101762731 Delta-E= -0.000000003471 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80101762731 IErMin=13 ErrMin= 3.82D-07 ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 7.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03 0.504D-02 0.395D-02-0.189D-01-0.145D-03-0.153D-01 Coeff-Com: -0.245D-01-0.733D-01-0.164D+00-0.218D+00 0.302D+00 0.650D+00 Coeff-Com: 0.554D+00 Coeff: -0.244D-03 0.504D-02 0.395D-02-0.189D-01-0.145D-03-0.153D-01 Coeff: -0.245D-01-0.733D-01-0.164D+00-0.218D+00 0.302D+00 0.650D+00 Coeff: 0.554D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.58D-08 MaxDP=1.55D-05 DE=-3.47D-09 OVMax= 7.46D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.10D+00 6.27D-02 6.43D-01 3.47D-01 CP: 2.66D-01 4.90D-01 9.96D-01 1.82D+00 2.48D+00 CP: 2.13D+00 1.41D+00 8.47D-01 E= -4819.80101762708 Delta-E= 0.000000000229 Rises=F Damp=F DIIS: error= 5.65D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4819.80101762731 IErMin=13 ErrMin= 3.82D-07 ErrMax= 5.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.312D-02 0.154D-02-0.742D-02 0.242D-03-0.666D-02 Coeff-Com: -0.122D-01-0.377D-01-0.928D-01-0.154D+00 0.796D-01 0.338D+00 Coeff-Com: 0.468D+00 0.420D+00 Coeff: -0.180D-03 0.312D-02 0.154D-02-0.742D-02 0.242D-03-0.666D-02 Coeff: -0.122D-01-0.377D-01-0.928D-01-0.154D+00 0.796D-01 0.338D+00 Coeff: 0.468D+00 0.420D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=5.41D-06 DE= 2.29D-10 OVMax= 2.63D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 8.75D-09 CP: 1.00D+00 1.10D+00 6.27D-02 6.43D-01 3.49D-01 CP: 2.67D-01 4.97D-01 1.02D+00 1.88D+00 2.60D+00 CP: 2.28D+00 1.53D+00 1.22D+00 7.86D-01 E= -4819.80101762812 Delta-E= -0.000000001048 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80101762812 IErMin=15 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 8.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-04 0.925D-03 0.309D-06-0.171D-03 0.359D-04-0.557D-03 Coeff-Com: -0.273D-02-0.674D-02-0.262D-01-0.539D-01-0.334D-01 0.648D-01 Coeff-Com: 0.200D+00 0.340D+00 0.517D+00 Coeff: -0.668D-04 0.925D-03 0.309D-06-0.171D-03 0.359D-04-0.557D-03 Coeff: -0.273D-02-0.674D-02-0.262D-01-0.539D-01-0.334D-01 0.648D-01 Coeff: 0.200D+00 0.340D+00 0.517D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=3.10D-06 DE=-1.05D-09 OVMax= 1.43D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 4.81D-09 CP: 1.00D+00 1.10D+00 6.25D-02 6.44D-01 3.49D-01 CP: 2.68D-01 5.00D-01 1.03D+00 1.92D+00 2.66D+00 CP: 2.38D+00 1.64D+00 1.42D+00 1.15D+00 9.78D-01 E= -4819.80101762770 Delta-E= 0.000000000422 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4819.80101762812 IErMin=16 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-04-0.592D-03-0.509D-03 0.292D-02 0.419D-04 0.244D-02 Coeff-Com: 0.302D-02 0.120D-01 0.177D-01 0.249D-01-0.678D-01-0.977D-01 Coeff-Com: -0.381D-01 0.113D+00 0.441D+00 0.587D+00 Coeff: 0.227D-04-0.592D-03-0.509D-03 0.292D-02 0.419D-04 0.244D-02 Coeff: 0.302D-02 0.120D-01 0.177D-01 0.249D-01-0.678D-01-0.977D-01 Coeff: -0.381D-01 0.113D+00 0.441D+00 0.587D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=3.39D-06 DE= 4.22D-10 OVMax= 9.75D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.37D-09 CP: 1.00D+00 1.10D+00 6.26D-02 6.44D-01 3.49D-01 CP: 2.69D-01 5.02D-01 1.03D+00 1.94D+00 2.70D+00 CP: 2.44D+00 1.74D+00 1.64D+00 1.41D+00 1.50D+00 CP: 1.03D+00 E= -4819.80101762849 Delta-E= -0.000000000786 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80101762849 IErMin=17 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-12 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-04-0.935D-03-0.186D-03 0.214D-02 0.262D-03 0.214D-02 Coeff-Com: 0.375D-02 0.143D-01 0.261D-01 0.497D-01-0.393D-01-0.108D+00 Coeff-Com: -0.126D+00-0.623D-01 0.110D+00 0.486D+00 0.643D+00 Coeff: 0.517D-04-0.935D-03-0.186D-03 0.214D-02 0.262D-03 0.214D-02 Coeff: 0.375D-02 0.143D-01 0.261D-01 0.497D-01-0.393D-01-0.108D+00 Coeff: -0.126D+00-0.623D-01 0.110D+00 0.486D+00 0.643D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.84D-09 MaxDP=2.24D-06 DE=-7.86D-10 OVMax= 7.06D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.07D-09 CP: 1.00D+00 1.10D+00 6.25D-02 6.44D-01 3.50D-01 CP: 2.69D-01 5.04D-01 1.04D+00 1.96D+00 2.73D+00 CP: 2.49D+00 1.81D+00 1.85D+00 1.66D+00 1.87D+00 CP: 1.59D+00 1.07D+00 E= -4819.80101762854 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.80101762854 IErMin=17 ErrMin= 1.21D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 7.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-04-0.409D-03 0.257D-03-0.129D-03 0.118D-03 0.293D-03 Coeff-Com: 0.125D-02 0.448D-02 0.100D-01 0.268D-01 0.663D-02-0.301D-01 Coeff-Com: -0.906D-01-0.127D+00-0.232D+00 0.759D-02 0.582D+00 0.840D+00 Coeff: 0.295D-04-0.409D-03 0.257D-03-0.129D-03 0.118D-03 0.293D-03 Coeff: 0.125D-02 0.448D-02 0.100D-01 0.268D-01 0.663D-02-0.301D-01 Coeff: -0.906D-01-0.127D+00-0.232D+00 0.759D-02 0.582D+00 0.840D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=4.08D-06 DE=-5.09D-11 OVMax= 9.34D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.85D-09 CP: 1.00D+00 1.10D+00 6.25D-02 6.44D-01 3.50D-01 CP: 2.69D-01 5.05D-01 1.04D+00 1.97D+00 2.76D+00 CP: 2.55D+00 1.91D+00 2.10D+00 1.98D+00 2.39D+00 CP: 2.14D+00 1.94D+00 1.14D+00 E= -4819.80101762844 Delta-E= 0.000000000095 Rises=F Damp=F DIIS: error= 3.48D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -4819.80101762854 IErMin=19 ErrMin= 3.48D-08 ErrMax= 3.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 7.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-06 0.117D-03 0.334D-03-0.124D-02-0.775D-04-0.836D-03 Coeff-Com: -0.885D-03-0.334D-02-0.496D-02-0.118D-02 0.284D-01 0.344D-01 Coeff-Com: -0.182D-01-0.828D-01-0.297D+00-0.258D+00 0.194D+00 0.839D+00 Coeff-Com: 0.572D+00 Coeff: 0.325D-06 0.117D-03 0.334D-03-0.124D-02-0.775D-04-0.836D-03 Coeff: -0.885D-03-0.334D-02-0.496D-02-0.118D-02 0.284D-01 0.344D-01 Coeff: -0.182D-01-0.828D-01-0.297D+00-0.258D+00 0.194D+00 0.839D+00 Coeff: 0.572D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.47D-09 MaxDP=2.33D-06 DE= 9.46D-11 OVMax= 6.30D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.25D-09 CP: 1.00D+00 1.10D+00 6.26D-02 6.44D-01 3.50D-01 CP: 2.70D-01 5.06D-01 1.04D+00 1.98D+00 2.77D+00 CP: 2.58D+00 1.96D+00 2.27D+00 2.19D+00 2.75D+00 CP: 2.56D+00 2.48D+00 1.79D+00 8.55D-01 E= -4819.80101762869 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80101762869 IErMin=20 ErrMin= 2.41D-08 ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-13 BMatP= 1.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-05 0.181D-03 0.145D-03-0.806D-03-0.135D-03-0.626D-03 Coeff-Com: -0.101D-02-0.347D-02-0.615D-02-0.744D-02 0.187D-01 0.345D-01 Coeff-Com: 0.747D-02-0.260D-01-0.166D+00-0.177D+00-0.172D-01 0.430D+00 Coeff-Com: 0.413D+00 0.501D+00 Coeff: -0.669D-05 0.181D-03 0.145D-03-0.806D-03-0.135D-03-0.626D-03 Coeff: -0.101D-02-0.347D-02-0.615D-02-0.744D-02 0.187D-01 0.345D-01 Coeff: 0.747D-02-0.260D-01-0.166D+00-0.177D+00-0.172D-01 0.430D+00 Coeff: 0.413D+00 0.501D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.91D-09 MaxDP=4.80D-07 DE=-2.47D-10 OVMax= 1.47D-06 SCF Done: E(RB3LYP) = -4819.80101763 A.U. after 20 cycles NFock= 20 Conv=0.19D-08 -V/T= 2.0168 KE= 4.740365478252D+03 PE=-4.868237812415D+04 EE= 2.046511989433D+04 Leave Link 502 at Tue Apr 1 06:21:49 2025, MaxMem= 4026531840 cpu: 8104.0 elap: 451.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 06:21:49 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74630 LenP2D= 215294. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 06:21:50 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 06:21:50 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 06:23:08 2025, MaxMem= 4026531840 cpu: 1404.5 elap: 78.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61789591D+01 1.77491821D+00-7.27743568D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000071808 0.000014337 -0.000071821 2 1 -0.000031259 -0.000076528 0.000034809 3 6 -0.000016986 -0.000000543 0.000031672 4 1 0.000007127 0.000000617 0.000031232 5 6 0.000030188 -0.000005741 -0.000005720 6 1 -0.000016619 0.000004494 -0.000000188 7 1 -0.000013020 -0.000002066 0.000014684 8 6 -0.000031031 0.000006442 0.000025820 9 7 0.000066600 -0.000052944 0.000005102 10 6 -0.000069799 0.000097674 -0.000048705 11 1 -0.000003648 -0.000003266 0.000002824 12 7 -0.000033816 -0.000015905 -0.000143264 13 6 0.000021717 -0.000014243 0.000044458 14 1 -0.000019411 0.000014071 -0.000013025 15 6 -0.000058779 0.000007009 -0.000064272 16 8 0.000039389 0.000002788 0.000017638 17 7 0.000025373 -0.000020487 0.000047616 18 1 -0.000005074 0.000008028 0.000007669 19 6 0.000025992 0.000011091 -0.000036857 20 1 -0.000004372 -0.000003792 -0.000015901 21 6 -0.000010205 0.000004882 -0.000008580 22 1 0.000014396 -0.000007933 -0.000017563 23 1 0.000015240 0.000000608 -0.000004693 24 16 -0.000026981 0.000030737 0.000009636 25 6 0.000154745 -0.000031863 -0.000003548 26 8 -0.000028039 0.000013878 0.000044667 27 7 0.000007252 0.000108372 -0.000052109 28 1 0.000013071 -0.000034916 0.000010194 29 6 -0.000081050 -0.000042428 0.000042548 30 1 0.000020611 0.000013216 -0.000018632 31 6 0.000024570 -0.000012878 0.000007445 32 1 -0.000016272 0.000009727 -0.000018804 33 1 -0.000003448 -0.000011021 -0.000003083 34 16 -0.000030680 -0.000012509 0.000028394 35 6 0.000104847 0.000048894 -0.000063730 36 8 -0.000016454 0.000016962 0.000004508 37 7 -0.000040962 -0.000004466 0.000019701 38 1 -0.000001068 0.000011911 -0.000008932 39 6 0.000016050 -0.000008986 0.000012677 40 1 0.000011737 -0.000035296 -0.000005904 41 6 -0.000028479 -0.000009941 -0.000044089 42 1 0.000004445 -0.000014955 -0.000005791 43 1 -0.000000936 -0.000002867 0.000017484 44 6 0.000034632 0.000094542 0.000026309 45 7 0.000022860 -0.000021772 -0.000032410 46 6 -0.000071561 0.000071720 -0.000007814 47 1 0.000012165 -0.000006484 -0.000000526 48 7 0.000153113 -0.000091613 0.000017651 49 6 -0.000132472 -0.000024830 0.000052088 50 1 0.000024719 0.000000521 0.000001918 51 6 -0.000026081 -0.000048715 0.000024412 52 8 0.000004243 0.000059709 0.000019593 53 26 0.000135419 -0.000157859 0.000123466 54 6 0.000012373 -0.000061307 0.000067065 55 6 -0.000031460 0.000035091 -0.000006293 56 6 -0.000021487 -0.000001472 -0.000002488 57 6 0.000007069 -0.000017893 0.000031169 58 7 -0.000005869 0.000115923 0.000078165 59 6 0.000097488 0.000041081 -0.000091041 60 6 0.000030666 0.000019549 0.000045370 61 6 -0.000062832 -0.000015597 0.000013570 62 6 -0.000100294 -0.000067276 -0.000025746 63 6 -0.000032010 -0.000049623 -0.000006479 64 6 -0.000024497 -0.000089583 -0.000039084 65 6 -0.000049525 0.000051916 0.000042317 66 6 0.000164384 0.000058492 0.000049465 67 8 -0.000131342 -0.000048337 -0.000008350 68 8 0.000008923 -0.000034646 0.000016499 69 7 -0.000086843 0.000143220 -0.000054713 70 6 0.000037217 -0.000050161 0.000032541 71 6 0.000000929 -0.000004589 -0.000033481 72 6 -0.000020914 -0.000013347 0.000017350 73 6 0.000107420 -0.000021658 -0.000022103 74 6 -0.000007813 -0.000009903 0.000005659 75 6 -0.000070240 -0.000032718 -0.000002129 76 6 0.000035526 0.000006971 0.000018776 77 7 -0.000149645 0.000067105 0.000007811 78 6 0.000024371 0.000029010 0.000021676 79 6 -0.000002367 0.000003346 -0.000060875 80 6 0.000015417 0.000037789 0.000010340 81 6 0.000083220 -0.000058930 -0.000004425 82 6 0.000016677 0.000017225 0.000016377 83 6 -0.000020148 0.000015334 0.000010496 84 6 0.000034598 -0.000021680 0.000011125 85 7 0.000080578 -0.000119975 0.000010456 86 6 -0.000053564 0.000096566 -0.000025022 87 6 0.000025616 -0.000040530 -0.000068009 88 6 -0.000041799 0.000019914 0.000082778 89 6 -0.000085513 0.000091102 -0.000077498 90 6 -0.000013579 0.000013291 0.000040743 91 6 -0.000015720 -0.000086175 0.000009256 92 6 -0.000152836 0.000365041 -0.000122394 93 6 0.000285735 -0.000684539 -0.000196559 94 8 0.000009806 0.000209235 0.000150396 95 8 -0.000152267 0.000292276 0.000077890 96 1 -0.000001893 -0.000003560 0.000000357 97 1 -0.000000451 0.000002621 -0.000003772 98 1 0.000009375 -0.000001089 -0.000011368 99 1 -0.000004846 0.000000324 -0.000002080 100 1 0.000006027 -0.000003165 -0.000012881 101 1 -0.000015565 -0.000010788 0.000002387 102 1 0.000004114 0.000003057 -0.000000160 103 1 0.000004339 -0.000000612 0.000001487 104 1 0.000003590 -0.000001686 -0.000000986 105 1 0.000007903 0.000029009 0.000013158 106 1 0.000019888 0.000031335 0.000009958 107 1 0.000001651 -0.000010834 -0.000015474 108 1 0.000047335 -0.000054496 0.000023075 109 1 -0.000003432 -0.000042141 0.000024260 110 1 -0.000008131 0.000007560 -0.000004146 111 1 -0.000001229 0.000005365 -0.000003485 112 1 -0.000011731 -0.000008098 -0.000006100 113 1 -0.000007900 0.000007883 -0.000001591 114 1 -0.000014722 -0.000001954 -0.000006527 115 1 0.000000133 0.000008772 0.000007185 116 1 0.000005107 -0.000013832 -0.000028030 117 1 0.000009612 -0.000018558 -0.000057173 118 1 0.000000208 0.000005697 0.000001679 119 1 0.000016237 -0.000036122 0.000016162 120 1 0.000037994 0.000043088 -0.000012143 121 1 -0.000001553 0.000032533 -0.000010474 122 1 -0.000007784 0.000007917 -0.000000839 123 1 -0.000006553 -0.000010101 0.000005989 124 1 -0.000005324 -0.000016179 0.000000700 125 1 0.000031976 0.000013265 -0.000016815 126 1 0.000013308 0.000000483 -0.000012427 127 1 0.000017753 -0.000006011 -0.000003138 128 6 -0.000005939 0.000096717 -0.000037958 129 8 0.000019111 -0.000011122 0.000015012 130 6 -0.000011406 -0.000035240 0.000028235 131 1 0.000019172 0.000008633 0.000011306 132 1 0.000007721 -0.000031180 -0.000010881 133 1 -0.000017075 0.000017052 0.000030457 134 7 -0.000022499 0.000021033 -0.000026016 135 1 0.000015438 -0.000014207 0.000027788 136 1 -0.000010404 -0.000015256 0.000011212 137 6 -0.000085698 -0.000002420 -0.000043296 138 8 0.000015563 -0.000040406 0.000009476 139 6 -0.000073115 0.000032419 -0.000003737 140 1 0.000027660 0.000009888 -0.000024494 141 1 0.000019718 -0.000024795 -0.000006540 142 1 0.000053355 0.000005530 0.000047162 143 7 -0.000100352 0.000078781 -0.000052256 144 1 0.000030294 -0.000032607 0.000075348 145 1 -0.000005829 -0.000047614 -0.000009840 146 6 0.000053423 0.000002151 0.000037184 147 8 -0.000040890 -0.000043663 -0.000015570 148 6 0.000020644 0.000080221 -0.000049859 149 1 -0.000021128 -0.000002655 0.000002727 150 1 -0.000009753 -0.000034096 0.000005256 151 1 0.000005778 -0.000032904 0.000027603 152 7 -0.000009069 -0.000047526 0.000041631 153 1 0.000000425 0.000006240 -0.000040838 154 1 -0.000009836 0.000022420 0.000003246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684539 RMS 0.000061136 Leave Link 716 at Tue Apr 1 06:23:08 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315196 RMS 0.000032373 Search for a local minimum. Step number 42 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32373D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 DE= -7.32D-06 DEPred=-4.13D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.1382D+00 3.4158D-01 Trust test= 1.77D+00 RLast= 1.14D-01 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 ITU= 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 ITU= -1 0 Eigenvalues --- 0.00021 0.00054 0.00093 0.00209 0.00251 Eigenvalues --- 0.00266 0.00278 0.00316 0.00328 0.00347 Eigenvalues --- 0.00414 0.00447 0.00485 0.00496 0.00545 Eigenvalues --- 0.00578 0.00658 0.00664 0.00707 0.00723 Eigenvalues --- 0.00769 0.00786 0.00792 0.00813 0.00858 Eigenvalues --- 0.00942 0.00979 0.01011 0.01063 0.01090 Eigenvalues --- 0.01148 0.01235 0.01272 0.01293 0.01304 Eigenvalues --- 0.01331 0.01359 0.01382 0.01403 0.01417 Eigenvalues --- 0.01425 0.01431 0.01469 0.01493 0.01514 Eigenvalues --- 0.01538 0.01588 0.01599 0.01606 0.01648 Eigenvalues --- 0.01676 0.01697 0.01765 0.01771 0.01827 Eigenvalues --- 0.01846 0.01874 0.01902 0.01905 0.01932 Eigenvalues --- 0.01947 0.01958 0.01965 0.01990 0.02009 Eigenvalues --- 0.02017 0.02043 0.02064 0.02072 0.02083 Eigenvalues --- 0.02102 0.02109 0.02129 0.02147 0.02171 Eigenvalues --- 0.02195 0.02199 0.02203 0.02222 0.02230 Eigenvalues --- 0.02330 0.02350 0.02391 0.02441 0.02558 Eigenvalues --- 0.02583 0.02598 0.02713 0.02820 0.02959 Eigenvalues --- 0.03001 0.03148 0.03156 0.03334 0.03389 Eigenvalues --- 0.03664 0.03891 0.03927 0.03940 0.04142 Eigenvalues --- 0.04201 0.04439 0.04471 0.04593 0.04639 Eigenvalues --- 0.04752 0.04781 0.04843 0.04988 0.04991 Eigenvalues --- 0.05063 0.05144 0.05189 0.05341 0.05365 Eigenvalues --- 0.05418 0.05420 0.05429 0.05448 0.05524 Eigenvalues --- 0.05601 0.05646 0.05654 0.05726 0.05754 Eigenvalues --- 0.05845 0.05964 0.05998 0.06059 0.06207 Eigenvalues --- 0.06283 0.06380 0.06670 0.06705 0.06840 Eigenvalues --- 0.06945 0.06956 0.06972 0.07083 0.07099 Eigenvalues --- 0.07109 0.07178 0.07195 0.07202 0.07205 Eigenvalues --- 0.07253 0.07310 0.07383 0.07402 0.07558 Eigenvalues --- 0.07578 0.07622 0.08016 0.08573 0.09230 Eigenvalues --- 0.09501 0.09522 0.09555 0.09631 0.09659 Eigenvalues --- 0.09766 0.09980 0.10566 0.11193 0.11305 Eigenvalues --- 0.11587 0.11743 0.12103 0.12390 0.12982 Eigenvalues --- 0.13029 0.13048 0.13308 0.13396 0.13460 Eigenvalues --- 0.14016 0.14197 0.14375 0.14528 0.15310 Eigenvalues --- 0.15612 0.15723 0.15755 0.15856 0.15895 Eigenvalues --- 0.15916 0.15945 0.15971 0.15981 0.15986 Eigenvalues --- 0.15989 0.15994 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16003 0.16005 0.16007 Eigenvalues --- 0.16011 0.16013 0.16020 0.16026 0.16033 Eigenvalues --- 0.16042 0.16058 0.16074 0.16089 0.16138 Eigenvalues --- 0.16157 0.16190 0.16325 0.16462 0.16748 Eigenvalues --- 0.17080 0.17248 0.17545 0.17742 0.18124 Eigenvalues --- 0.18340 0.18957 0.19150 0.19219 0.19403 Eigenvalues --- 0.19513 0.19959 0.20128 0.20222 0.20743 Eigenvalues --- 0.21050 0.21212 0.21603 0.21851 0.22014 Eigenvalues --- 0.22104 0.22392 0.22762 0.22796 0.23005 Eigenvalues --- 0.23098 0.23241 0.23314 0.23451 0.23561 Eigenvalues --- 0.23683 0.23738 0.23781 0.23816 0.23847 Eigenvalues --- 0.23897 0.23913 0.24180 0.24316 0.24464 Eigenvalues --- 0.24567 0.24629 0.24733 0.24783 0.24852 Eigenvalues --- 0.24868 0.24908 0.24918 0.24959 0.24971 Eigenvalues --- 0.24977 0.24985 0.24989 0.24997 0.25000 Eigenvalues --- 0.25011 0.25015 0.25032 0.25076 0.25092 Eigenvalues --- 0.25126 0.25182 0.25413 0.25506 0.25731 Eigenvalues --- 0.26130 0.26252 0.26515 0.26672 0.26806 Eigenvalues --- 0.27439 0.27727 0.27883 0.27935 0.28351 Eigenvalues --- 0.28408 0.28657 0.28744 0.28808 0.29155 Eigenvalues --- 0.29698 0.30157 0.30325 0.30549 0.30588 Eigenvalues --- 0.31142 0.31370 0.31474 0.32044 0.32330 Eigenvalues --- 0.32420 0.32486 0.32508 0.32618 0.32783 Eigenvalues --- 0.32967 0.33118 0.33182 0.33385 0.33874 Eigenvalues --- 0.33898 0.33908 0.33921 0.33935 0.33947 Eigenvalues --- 0.33979 0.33986 0.33992 0.34022 0.34039 Eigenvalues --- 0.34065 0.34086 0.34135 0.34140 0.34160 Eigenvalues --- 0.34183 0.34193 0.34194 0.34205 0.34211 Eigenvalues --- 0.34227 0.34242 0.34269 0.34281 0.34289 Eigenvalues --- 0.34316 0.34325 0.34333 0.34372 0.34381 Eigenvalues --- 0.34402 0.34410 0.34427 0.34437 0.34449 Eigenvalues --- 0.34467 0.34472 0.34485 0.34497 0.34511 Eigenvalues --- 0.34512 0.34529 0.34543 0.34580 0.34584 Eigenvalues --- 0.34626 0.34637 0.34751 0.34833 0.34938 Eigenvalues --- 0.35349 0.35516 0.35604 0.35654 0.35759 Eigenvalues --- 0.35764 0.36065 0.36117 0.36128 0.36280 Eigenvalues --- 0.36384 0.36521 0.36728 0.37483 0.37745 Eigenvalues --- 0.38661 0.38799 0.38942 0.39504 0.39629 Eigenvalues --- 0.39819 0.40619 0.41858 0.42138 0.42725 Eigenvalues --- 0.42971 0.43276 0.44351 0.44673 0.44767 Eigenvalues --- 0.45164 0.45248 0.45326 0.45448 0.45480 Eigenvalues --- 0.45589 0.45642 0.45950 0.46002 0.46050 Eigenvalues --- 0.46167 0.46540 0.47319 0.47463 0.47871 Eigenvalues --- 0.48339 0.48512 0.48679 0.48933 0.49042 Eigenvalues --- 0.49346 0.50180 0.50569 0.50892 0.51086 Eigenvalues --- 0.51446 0.51666 0.52425 0.52710 0.53314 Eigenvalues --- 0.54056 0.54263 0.56665 0.59056 0.60660 Eigenvalues --- 0.62069 0.62628 0.77244 0.79135 0.81434 Eigenvalues --- 0.82227 0.90164 0.91052 0.91662 0.92175 Eigenvalues --- 0.93001 0.93534 0.93752 1.01280 1.42321 Eigenvalues --- 4.09195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.42508509D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.32D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4308858170D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.92D-07 Info= 0 Equed=N FErr= 1.08D-10 BErr= 5.63D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 5.94D-07 Info= 0 Equed=N FErr= 9.73D-11 BErr= 5.48D-17 RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.02301 -0.46967 -1.05201 -0.28927 1.33146 RFO-DIIS coefs: -0.90611 0.09618 0.08743 0.17897 0.00000 Iteration 1 RMS(Cart)= 0.00827599 RMS(Int)= 0.00012066 Iteration 2 RMS(Cart)= 0.00012672 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000115 ITry= 1 IFail=0 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94286 0.00006 0.00013 -0.00002 0.00011 1.94297 R2 2.76953 0.00001 -0.00011 0.00009 -0.00002 2.76951 R3 2.59344 -0.00003 0.00062 -0.00023 0.00039 2.59383 R4 2.06878 -0.00000 -0.00002 0.00000 -0.00002 2.06876 R5 2.94731 -0.00003 0.00058 -0.00030 0.00028 2.94759 R6 2.89983 -0.00002 0.00018 -0.00014 0.00004 2.89987 R7 2.07577 -0.00002 -0.00010 0.00003 -0.00007 2.07571 R8 2.06702 0.00002 0.00000 0.00001 0.00002 2.06704 R9 2.82887 -0.00001 0.00004 -0.00004 0.00000 2.82887 R10 2.62210 0.00003 -0.00007 0.00007 -0.00001 2.62210 R11 2.60771 -0.00002 -0.00003 -0.00002 -0.00004 2.60767 R12 2.50811 -0.00003 -0.00004 0.00002 -0.00002 2.50809 R13 2.03947 0.00000 0.00001 0.00000 0.00001 2.03948 R14 2.58782 -0.00001 0.00001 -0.00003 -0.00001 2.58781 R15 2.59436 0.00002 -0.00003 0.00004 0.00001 2.59437 R16 3.74438 -0.00003 0.00009 -0.00007 0.00002 3.74441 R17 2.03791 0.00000 -0.00001 0.00001 -0.00000 2.03791 R18 2.31563 0.00001 -0.00018 0.00006 -0.00012 2.31551 R19 2.58285 -0.00002 0.00055 -0.00005 0.00050 2.58335 R20 1.91618 0.00000 0.00007 0.00004 0.00011 1.91629 R21 2.76234 0.00004 0.00014 -0.00003 0.00011 2.76245 R22 2.59842 0.00002 0.00001 0.00003 0.00004 2.59846 R23 2.06862 0.00000 0.00002 -0.00000 0.00002 2.06864 R24 2.91294 -0.00007 0.00025 -0.00014 0.00011 2.91305 R25 2.91334 -0.00006 -0.00009 0.00001 -0.00008 2.91326 R26 2.06953 -0.00000 -0.00001 -0.00000 -0.00002 2.06951 R27 2.06597 0.00001 0.00002 -0.00000 0.00001 2.06598 R28 3.46648 -0.00003 -0.00028 0.00010 -0.00018 3.46630 R29 3.56963 -0.00001 0.00027 -0.00008 0.00019 3.56982 R30 2.33154 -0.00005 -0.00000 -0.00001 -0.00001 2.33153 R31 2.54432 0.00005 0.00002 0.00001 0.00003 2.54435 R32 1.91069 -0.00001 0.00015 0.00001 0.00017 1.91086 R33 2.74312 -0.00001 0.00000 0.00012 0.00012 2.74324 R34 2.58591 -0.00001 0.00015 -0.00001 0.00014 2.58605 R35 2.06930 -0.00000 0.00015 -0.00001 0.00013 2.06944 R36 2.90931 -0.00003 0.00019 -0.00013 0.00007 2.90937 R37 2.91531 -0.00003 -0.00020 0.00006 -0.00014 2.91517 R38 2.06769 -0.00003 -0.00010 0.00001 -0.00010 2.06760 R39 2.06544 0.00001 -0.00001 0.00002 0.00001 2.06544 R40 3.48263 -0.00003 0.00015 -0.00005 0.00010 3.48273 R41 3.56233 0.00001 0.00011 -0.00008 0.00004 3.56237 R42 2.33751 -0.00001 0.00014 -0.00010 0.00004 2.33755 R43 2.55543 0.00003 -0.00026 0.00013 -0.00013 2.55531 R44 1.93018 0.00000 -0.00001 0.00001 0.00000 1.93018 R45 2.76667 0.00006 0.00039 -0.00016 0.00023 2.76690 R46 2.06593 0.00002 0.00004 -0.00001 0.00003 2.06596 R47 2.90870 -0.00000 -0.00010 0.00001 -0.00009 2.90861 R48 2.91480 0.00006 0.00005 0.00000 0.00006 2.91486 R49 2.06501 -0.00001 -0.00009 0.00004 -0.00006 2.06495 R50 2.07492 0.00001 0.00007 -0.00001 0.00006 2.07498 R51 2.82969 0.00004 0.00009 -0.00000 0.00009 2.82978 R52 2.61356 0.00004 -0.00000 0.00005 0.00005 2.61360 R53 2.61946 -0.00005 -0.00016 -0.00001 -0.00017 2.61930 R54 2.49561 0.00001 -0.00001 0.00002 0.00000 2.49561 R55 2.04061 0.00001 0.00003 -0.00000 0.00003 2.04064 R56 2.61696 -0.00003 -0.00014 0.00001 -0.00013 2.61683 R57 2.58112 0.00009 0.00037 -0.00006 0.00031 2.58143 R58 3.69685 0.00000 -0.00005 -0.00001 -0.00007 3.69679 R59 2.03678 -0.00000 0.00002 -0.00002 -0.00000 2.03677 R60 2.33536 0.00002 -0.00004 0.00001 -0.00003 2.33534 R61 2.56937 0.00001 0.00017 -0.00002 0.00016 2.56953 R62 3.67693 -0.00006 -0.00052 0.00003 -0.00048 3.67644 R63 3.84148 -0.00003 -0.00016 -0.00002 -0.00018 3.84130 R64 3.91964 0.00008 0.00073 -0.00006 0.00066 3.92031 R65 3.85184 0.00004 0.00023 -0.00000 0.00023 3.85207 R66 2.61685 -0.00002 0.00024 -0.00010 0.00014 2.61699 R67 2.64569 0.00006 -0.00022 0.00014 -0.00008 2.64561 R68 2.06283 0.00002 0.00003 -0.00000 0.00003 2.06286 R69 2.61387 -0.00001 -0.00016 0.00006 -0.00010 2.61377 R70 2.63564 -0.00004 0.00008 -0.00003 0.00004 2.63568 R71 2.04838 0.00000 -0.00001 0.00000 -0.00001 2.04837 R72 2.63304 0.00005 0.00009 -0.00003 0.00006 2.63310 R73 2.63253 0.00003 0.00005 -0.00005 0.00000 2.63254 R74 2.04890 -0.00000 -0.00003 0.00002 -0.00001 2.04889 R75 2.65056 -0.00004 -0.00021 0.00005 -0.00016 2.65041 R76 2.61354 -0.00004 0.00016 -0.00007 0.00009 2.61363 R77 2.04927 0.00001 0.00002 -0.00001 0.00001 2.04929 R78 2.62374 0.00007 -0.00005 0.00006 0.00002 2.62375 R79 2.60826 -0.00005 0.00023 -0.00009 0.00014 2.60840 R80 2.75342 0.00001 -0.00035 0.00014 -0.00020 2.75321 R81 2.59089 0.00002 0.00015 -0.00007 0.00008 2.59097 R82 2.83538 0.00004 0.00012 -0.00002 0.00010 2.83548 R83 2.74569 0.00000 0.00007 -0.00005 0.00003 2.74572 R84 2.83005 0.00000 0.00002 -0.00003 -0.00001 2.83003 R85 2.07377 0.00003 0.00007 -0.00003 0.00004 2.07381 R86 2.08012 -0.00003 -0.00014 0.00006 -0.00008 2.08004 R87 2.07374 0.00001 0.00010 -0.00003 0.00007 2.07382 R88 2.93818 0.00000 0.00024 -0.00023 0.00001 2.93819 R89 2.06743 -0.00004 -0.00011 0.00003 -0.00008 2.06735 R90 2.07163 -0.00000 -0.00001 0.00001 -0.00001 2.07162 R91 2.92346 0.00007 -0.00023 0.00011 -0.00012 2.92334 R92 2.07334 0.00003 -0.00006 0.00009 0.00002 2.07337 R93 2.07100 -0.00000 0.00000 -0.00002 -0.00001 2.07099 R94 2.37994 -0.00014 -0.00010 -0.00002 -0.00012 2.37981 R95 2.38424 0.00003 0.00029 -0.00009 0.00020 2.38444 R96 2.57835 0.00004 0.00001 0.00004 0.00005 2.57840 R97 2.59565 -0.00006 0.00014 -0.00010 0.00004 2.59569 R98 2.73258 -0.00003 -0.00006 0.00001 -0.00005 2.73253 R99 2.60328 -0.00001 0.00006 0.00000 0.00006 2.60334 R100 2.83765 0.00001 0.00000 0.00001 0.00002 2.83767 R101 2.75442 0.00003 -0.00002 -0.00004 -0.00006 2.75436 R102 2.83562 -0.00000 -0.00003 -0.00003 -0.00006 2.83556 R103 2.07069 -0.00000 -0.00006 -0.00000 -0.00006 2.07064 R104 2.07742 0.00000 0.00002 -0.00000 0.00001 2.07743 R105 2.06592 -0.00000 0.00007 -0.00000 0.00006 2.06598 R106 2.90215 0.00003 0.00001 0.00002 0.00003 2.90218 R107 2.06452 -0.00001 -0.00007 0.00003 -0.00004 2.06448 R108 2.06663 -0.00001 0.00001 -0.00003 -0.00002 2.06661 R109 2.06981 -0.00001 0.00001 -0.00001 0.00000 2.06981 R110 2.07137 0.00001 -0.00000 0.00001 0.00001 2.07138 R111 2.58210 -0.00000 -0.00019 0.00005 -0.00014 2.58196 R112 2.56863 -0.00003 0.00001 -0.00002 -0.00001 2.56862 R113 2.73622 0.00004 0.00002 0.00002 0.00004 2.73626 R114 2.60266 -0.00001 -0.00006 -0.00004 -0.00009 2.60257 R115 2.83829 0.00000 -0.00007 0.00002 -0.00006 2.83824 R116 2.75823 0.00001 0.00008 0.00005 0.00013 2.75836 R117 2.83754 0.00002 -0.00005 0.00000 -0.00004 2.83750 R118 2.07588 0.00000 0.00004 0.00001 0.00005 2.07592 R119 2.07648 -0.00000 0.00001 -0.00003 -0.00003 2.07645 R120 2.06462 0.00000 -0.00007 -0.00001 -0.00007 2.06454 R121 2.90553 -0.00001 -0.00004 0.00000 -0.00003 2.90550 R122 2.06312 0.00001 0.00000 0.00000 0.00001 2.06312 R123 2.06666 0.00000 -0.00001 0.00001 -0.00000 2.06665 R124 2.07035 -0.00000 0.00001 -0.00001 0.00001 2.07036 R125 2.07241 0.00001 -0.00001 0.00002 0.00001 2.07242 R126 2.60674 0.00005 -0.00031 0.00015 -0.00016 2.60658 R127 2.56083 -0.00005 0.00008 -0.00005 0.00004 2.56087 R128 2.75136 0.00002 0.00018 -0.00003 0.00015 2.75151 R129 2.58510 -0.00000 0.00010 -0.00006 0.00004 2.58513 R130 2.83411 -0.00002 0.00003 -0.00004 -0.00001 2.83411 R131 2.76568 -0.00003 -0.00038 0.00012 -0.00026 2.76543 R132 2.83185 0.00005 0.00008 -0.00003 0.00006 2.83191 R133 2.07592 0.00000 -0.00001 0.00000 -0.00000 2.07591 R134 2.07658 0.00000 0.00002 -0.00001 0.00002 2.07660 R135 2.06737 0.00001 -0.00001 0.00002 0.00001 2.06739 R136 2.94153 -0.00009 0.00028 -0.00027 0.00001 2.94154 R137 2.07272 0.00000 -0.00005 0.00002 -0.00003 2.07270 R138 2.07010 0.00002 0.00007 -0.00001 0.00006 2.07016 R139 2.97467 0.00023 0.00042 0.00002 0.00045 2.97512 R140 2.07598 -0.00001 -0.00019 0.00010 -0.00010 2.07588 R141 2.06850 -0.00001 0.00007 -0.00005 0.00002 2.06852 R142 2.37962 0.00016 0.00010 0.00000 0.00010 2.37973 R143 2.36559 -0.00027 -0.00024 0.00003 -0.00022 2.36537 R144 2.32321 -0.00002 -0.00028 0.00012 -0.00016 2.32305 R145 2.87599 -0.00002 -0.00014 0.00003 -0.00011 2.87589 R146 2.06870 0.00001 -0.00001 0.00002 0.00001 2.06871 R147 2.07363 0.00002 0.00007 -0.00003 0.00004 2.07367 R148 2.06412 -0.00001 -0.00006 0.00003 -0.00003 2.06409 R149 1.90917 -0.00002 0.00008 0.00001 0.00009 1.90926 R150 1.90825 -0.00002 0.00009 -0.00000 0.00009 1.90834 R151 2.31154 -0.00003 0.00001 -0.00001 -0.00001 2.31154 R152 2.87880 0.00001 -0.00004 -0.00000 -0.00004 2.87876 R153 2.06742 -0.00003 -0.00048 -0.00001 -0.00049 2.06693 R154 2.06831 0.00002 0.00002 0.00003 0.00005 2.06835 R155 2.06961 0.00002 0.00050 -0.00001 0.00050 2.07011 R156 1.93956 -0.00004 -0.00007 0.00001 -0.00007 1.93949 R157 1.90714 -0.00000 0.00000 0.00000 0.00001 1.90715 R158 2.32104 0.00006 0.00002 -0.00000 0.00002 2.32106 R159 2.87118 -0.00000 0.00016 -0.00007 0.00009 2.87127 R160 2.06916 -0.00000 -0.00007 0.00008 0.00001 2.06917 R161 2.07087 -0.00003 0.00018 -0.00005 0.00013 2.07100 R162 2.06432 -0.00001 -0.00014 -0.00001 -0.00014 2.06417 R163 1.92949 0.00004 0.00014 -0.00005 0.00009 1.92958 R164 1.91419 0.00001 0.00006 -0.00001 0.00005 1.91423 A1 1.97728 -0.00001 0.00006 -0.00014 -0.00007 1.97721 A2 2.02453 0.00003 -0.00018 -0.00003 -0.00021 2.02433 A3 2.08696 -0.00005 -0.00069 0.00018 -0.00051 2.08645 A4 1.89996 0.00003 0.00026 -0.00008 0.00017 1.90013 A5 1.91367 -0.00007 0.00029 -0.00016 0.00013 1.91380 A6 1.98798 -0.00001 -0.00026 0.00006 -0.00020 1.98778 A7 1.90413 -0.00001 -0.00021 0.00005 -0.00016 1.90397 A8 1.84545 -0.00002 -0.00003 -0.00005 -0.00008 1.84538 A9 1.91023 0.00008 -0.00007 0.00019 0.00012 1.91036 A10 1.89162 0.00003 -0.00007 0.00007 -0.00000 1.89161 A11 1.87191 0.00003 -0.00010 0.00006 -0.00004 1.87187 A12 1.95366 -0.00011 0.00029 -0.00027 0.00001 1.95368 A13 1.87617 -0.00001 0.00012 -0.00001 0.00011 1.87628 A14 1.91404 0.00002 0.00046 -0.00021 0.00024 1.91428 A15 1.95363 0.00005 -0.00070 0.00037 -0.00032 1.95330 A16 2.09040 -0.00006 0.00019 -0.00012 0.00008 2.09048 A17 2.28295 0.00005 -0.00009 0.00005 -0.00004 2.28292 A18 1.90496 0.00001 0.00005 -0.00002 0.00003 1.90499 A19 1.81771 -0.00001 -0.00001 -0.00001 -0.00002 1.81770 A20 2.15751 -0.00000 0.00007 -0.00004 0.00004 2.15755 A21 1.99357 0.00001 -0.00002 0.00002 0.00001 1.99357 A22 2.13172 -0.00001 -0.00009 0.00002 -0.00007 2.13165 A23 1.81950 0.00000 0.00001 -0.00001 0.00000 1.81950 A24 2.22004 0.00003 -0.00003 0.00008 0.00005 2.22008 A25 2.22181 -0.00003 -0.00009 -0.00003 -0.00011 2.22169 A26 1.88901 -0.00001 -0.00004 0.00002 -0.00002 1.88899 A27 2.26761 0.00000 0.00003 -0.00002 0.00001 2.26761 A28 2.12656 0.00001 0.00001 0.00000 0.00001 2.12657 A29 2.12046 0.00003 0.00058 -0.00026 0.00032 2.12079 A30 2.01148 -0.00002 -0.00039 0.00018 -0.00021 2.01126 A31 2.14910 -0.00001 -0.00022 0.00005 -0.00017 2.14893 A32 2.00535 0.00001 -0.00004 -0.00012 -0.00016 2.00519 A33 2.03417 -0.00000 -0.00034 -0.00003 -0.00037 2.03380 A34 2.10323 -0.00001 -0.00002 -0.00011 -0.00013 2.10310 A35 1.92742 -0.00000 0.00010 -0.00000 0.00010 1.92752 A36 1.90743 0.00001 -0.00021 0.00013 -0.00007 1.90736 A37 1.98063 0.00001 -0.00022 0.00003 -0.00019 1.98044 A38 1.92481 0.00001 -0.00025 0.00009 -0.00015 1.92466 A39 1.84122 0.00002 0.00008 -0.00005 0.00003 1.84126 A40 1.88096 -0.00005 0.00051 -0.00022 0.00029 1.88125 A41 1.91268 -0.00002 -0.00007 0.00011 0.00004 1.91273 A42 1.91626 -0.00000 0.00017 -0.00010 0.00007 1.91633 A43 2.00374 0.00009 -0.00030 0.00009 -0.00021 2.00353 A44 1.87337 -0.00000 0.00002 0.00002 0.00003 1.87341 A45 1.86856 -0.00003 0.00004 -0.00003 0.00001 1.86857 A46 1.88443 -0.00003 0.00016 -0.00009 0.00007 1.88450 A47 1.75842 -0.00002 -0.00037 0.00013 -0.00024 1.75818 A48 2.07065 0.00000 0.00019 0.00003 0.00022 2.07087 A49 2.02867 -0.00002 -0.00029 0.00007 -0.00022 2.02844 A50 2.17973 0.00002 0.00016 -0.00011 0.00005 2.17978 A51 2.05281 0.00000 -0.00108 0.00006 -0.00101 2.05180 A52 2.08627 0.00003 -0.00004 0.00004 -0.00000 2.08626 A53 2.11361 -0.00003 -0.00063 0.00019 -0.00043 2.11319 A54 1.91208 0.00000 0.00114 -0.00006 0.00108 1.91316 A55 1.93641 -0.00005 -0.00023 -0.00011 -0.00034 1.93607 A56 1.97117 0.00004 -0.00023 -0.00010 -0.00032 1.97085 A57 1.92971 0.00001 -0.00042 0.00004 -0.00038 1.92933 A58 1.83253 0.00000 -0.00028 0.00013 -0.00014 1.83239 A59 1.87929 -0.00000 -0.00001 0.00010 0.00009 1.87938 A60 1.91347 0.00000 0.00026 -0.00008 0.00018 1.91365 A61 1.88976 0.00003 -0.00002 0.00009 0.00006 1.88983 A62 1.96034 -0.00008 0.00014 -0.00023 -0.00009 1.96025 A63 1.89100 -0.00001 0.00031 -0.00005 0.00026 1.89126 A64 1.87938 0.00001 -0.00054 0.00022 -0.00031 1.87907 A65 1.92882 0.00004 -0.00014 0.00006 -0.00008 1.92874 A66 1.77606 -0.00001 -0.00024 -0.00008 -0.00032 1.77574 A67 2.09432 -0.00002 -0.00028 0.00015 -0.00013 2.09419 A68 2.02469 0.00001 0.00016 -0.00006 0.00011 2.02480 A69 2.16222 0.00001 0.00014 -0.00011 0.00003 2.16225 A70 2.10291 -0.00004 -0.00013 0.00006 -0.00008 2.10283 A71 2.11204 0.00007 -0.00012 -0.00002 -0.00014 2.11190 A72 2.04900 -0.00002 0.00032 -0.00013 0.00020 2.04920 A73 1.86489 0.00001 -0.00003 0.00007 0.00003 1.86492 A74 1.96287 0.00003 -0.00002 0.00007 0.00005 1.96292 A75 1.86209 -0.00001 -0.00022 -0.00012 -0.00034 1.86175 A76 1.90209 -0.00004 -0.00018 0.00008 -0.00011 1.90198 A77 1.90574 0.00004 0.00029 -0.00007 0.00022 1.90596 A78 1.96292 -0.00002 0.00017 -0.00003 0.00014 1.96306 A79 1.91018 0.00003 0.00015 -0.00009 0.00006 1.91024 A80 1.86025 -0.00003 -0.00022 0.00013 -0.00009 1.86016 A81 1.98945 0.00002 0.00034 -0.00006 0.00028 1.98973 A82 1.86413 -0.00001 -0.00026 0.00006 -0.00020 1.86393 A83 1.92159 -0.00004 -0.00025 0.00004 -0.00021 1.92138 A84 1.91326 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-0.00034 0.00413 -2.73051 D323 2.49546 -0.00001 0.00447 -0.00037 0.00410 2.49956 D324 -1.70300 -0.00002 0.00459 -0.00038 0.00422 -1.69878 D325 0.40775 -0.00002 0.00442 -0.00035 0.00407 0.41182 D326 -3.13524 0.00003 -0.00101 -0.00013 -0.00114 -3.13638 D327 -0.00318 0.00004 -0.00038 -0.00007 -0.00045 -0.00363 D328 0.00092 0.00005 -0.00069 -0.00027 -0.00096 -0.00003 D329 3.13298 0.00006 -0.00006 -0.00021 -0.00027 3.13271 D330 -1.11601 0.00007 -0.00202 0.00104 -0.00098 -1.11700 D331 1.01675 0.00007 -0.00196 0.00105 -0.00091 1.01584 D332 3.13070 0.00008 -0.00195 0.00096 -0.00100 3.12971 D333 2.03227 0.00005 -0.00241 0.00120 -0.00121 2.03107 D334 -2.11815 0.00004 -0.00235 0.00122 -0.00114 -2.11929 D335 -0.00420 0.00006 -0.00234 0.00112 -0.00122 -0.00542 D336 1.11417 -0.00003 -0.00031 0.00005 -0.00026 1.11391 D337 -3.08982 -0.00003 -0.00032 0.00012 -0.00020 -3.09002 D338 -1.00297 -0.00004 -0.00021 0.00001 -0.00020 -1.00317 D339 -1.07458 0.00002 -0.00025 0.00002 -0.00023 -1.07482 D340 1.00461 0.00002 -0.00026 0.00009 -0.00017 1.00444 D341 3.09146 0.00001 -0.00015 -0.00003 -0.00018 3.09129 D342 3.07502 0.00002 -0.00044 0.00019 -0.00024 3.07478 D343 -1.12897 0.00002 -0.00045 0.00026 -0.00018 -1.12915 D344 0.95788 0.00002 -0.00034 0.00015 -0.00019 0.95770 D345 0.01226 -0.00003 0.00262 -0.00052 0.00210 0.01436 D346 -3.12451 -0.00002 0.00200 -0.00025 0.00175 -3.12276 D347 3.13637 -0.00002 0.00088 -0.00006 0.00082 3.13718 D348 -0.00040 -0.00001 0.00026 0.00021 0.00047 0.00007 D349 0.00945 0.00001 -0.00110 0.00014 -0.00096 0.00849 D350 3.13485 0.00002 -0.00217 0.00067 -0.00149 3.13336 D351 -3.11473 0.00000 0.00064 -0.00032 0.00032 -3.11441 D352 0.01067 0.00001 -0.00043 0.00022 -0.00021 0.01046 D353 3.13598 0.00002 -0.00059 -0.00030 -0.00089 3.13509 D354 -0.03487 0.00001 -0.00318 0.00019 -0.00299 -0.03787 D355 -0.01036 0.00001 0.00001 -0.00057 -0.00055 -0.01091 D356 3.10196 0.00001 -0.00257 -0.00008 -0.00265 3.09932 D357 0.01588 -0.00000 -0.00027 0.00065 0.00039 0.01627 D358 -3.13593 -0.00000 0.00068 -0.00008 0.00061 -3.13533 D359 -3.09420 0.00000 0.00255 0.00012 0.00267 -3.09152 D360 0.03718 -0.00000 0.00350 -0.00061 0.00289 0.04007 D361 -0.86038 0.00000 -0.00983 0.00077 -0.00906 -0.86943 D362 1.22490 0.00001 -0.00993 0.00077 -0.00916 1.21574 D363 -2.95299 0.00001 -0.00977 0.00086 -0.00891 -2.96191 D364 2.24466 0.00000 -0.01308 0.00139 -0.01169 2.23297 D365 -1.95325 0.00001 -0.01318 0.00139 -0.01180 -1.96505 D366 0.15204 0.00001 -0.01302 0.00147 -0.01155 0.14049 D367 3.10816 0.00000 -0.00062 -0.00003 -0.00066 3.10750 D368 -0.01722 -0.00001 0.00045 -0.00057 -0.00012 -0.01735 D369 -0.02388 0.00001 -0.00152 0.00065 -0.00087 -0.02474 D370 3.13393 -0.00000 -0.00045 0.00011 -0.00033 3.13359 D371 -1.11571 0.00002 0.00016 0.00046 0.00062 -1.11509 D372 1.03093 0.00002 0.00077 0.00032 0.00109 1.03201 D373 3.13058 0.00001 0.00047 0.00047 0.00093 3.13151 D374 2.01397 0.00002 0.00127 -0.00039 0.00088 2.01485 D375 -2.12258 0.00001 0.00188 -0.00054 0.00134 -2.12124 D376 -0.02293 0.00001 0.00158 -0.00039 0.00119 -0.02174 D377 1.15576 -0.00001 0.00158 -0.00068 0.00091 1.15667 D378 -3.03246 -0.00000 0.00174 -0.00074 0.00100 -3.03147 D379 -0.94681 -0.00000 0.00142 -0.00061 0.00081 -0.94600 D380 -1.05587 -0.00001 0.00077 -0.00036 0.00041 -1.05547 D381 1.03909 0.00001 0.00092 -0.00043 0.00050 1.03958 D382 3.12474 0.00000 0.00060 -0.00030 0.00030 3.12505 D383 3.11081 -0.00000 0.00109 -0.00054 0.00056 3.11136 D384 -1.07742 0.00001 0.00125 -0.00060 0.00065 -1.07678 D385 1.00824 0.00001 0.00093 -0.00047 0.00045 1.00869 D386 0.02545 0.00000 -0.00064 -0.00002 -0.00066 0.02479 D387 -3.13785 -0.00000 -0.00056 0.00007 -0.00049 -3.13834 D388 -3.11203 0.00001 -0.00026 0.00006 -0.00020 -3.11224 D389 0.00785 0.00000 -0.00019 0.00015 -0.00003 0.00782 D390 -0.01323 -0.00001 0.00020 -0.00021 -0.00001 -0.01324 D391 3.14072 -0.00000 0.00027 -0.00010 0.00018 3.14090 D392 3.12422 -0.00001 -0.00018 -0.00029 -0.00047 3.12375 D393 -0.00502 -0.00001 -0.00011 -0.00018 -0.00028 -0.00530 D394 3.11222 -0.00001 0.00050 0.00002 0.00052 3.11274 D395 -0.03203 -0.00001 -0.00016 0.00010 -0.00006 -0.03209 D396 -0.00790 0.00000 0.00042 -0.00007 0.00035 -0.00755 D397 3.13104 -0.00000 -0.00025 0.00001 -0.00023 3.13080 D398 0.00449 -0.00001 -0.00045 -0.00004 -0.00049 0.00400 D399 3.12821 -0.00000 -0.00002 -0.00030 -0.00033 3.12788 D400 -3.13432 -0.00000 0.00024 -0.00012 0.00012 -3.13420 D401 -0.01059 -0.00000 0.00068 -0.00039 0.00029 -0.01031 D402 -1.07883 -0.00000 0.00120 -0.00031 0.00089 -1.07793 D403 1.01733 -0.00000 0.00115 -0.00027 0.00088 1.01822 D404 3.11419 -0.00000 0.00119 -0.00031 0.00089 3.11508 D405 2.05951 -0.00000 0.00039 -0.00021 0.00018 2.05969 D406 -2.12751 -0.00000 0.00033 -0.00017 0.00017 -2.12734 D407 -0.03066 -0.00001 0.00038 -0.00021 0.00017 -0.03049 D408 -3.12906 0.00001 0.00045 0.00024 0.00069 -3.12837 D409 0.00019 0.00001 0.00037 0.00014 0.00050 0.00069 D410 0.02893 0.00001 0.00006 0.00048 0.00054 0.02947 D411 -3.12500 0.00001 -0.00002 0.00037 0.00035 -3.12465 D412 -1.85073 0.00002 -0.00218 0.00170 -0.00048 -1.85121 D413 0.30297 0.00000 -0.00206 0.00159 -0.00047 0.30250 D414 2.34828 0.00002 -0.00237 0.00187 -0.00050 2.34778 D415 1.27014 0.00002 -0.00168 0.00139 -0.00029 1.26985 D416 -2.85934 0.00001 -0.00156 0.00129 -0.00028 -2.85962 D417 -0.81403 0.00002 -0.00188 0.00156 -0.00031 -0.81434 D418 -2.20084 -0.00001 -0.00284 0.00112 -0.00171 -2.20256 D419 -0.14203 -0.00004 -0.00255 0.00038 -0.00217 -0.14421 D420 1.91792 -0.00001 -0.00240 0.00052 -0.00187 1.91605 D421 1.93265 0.00001 -0.00283 0.00111 -0.00171 1.93093 D422 -2.29173 -0.00002 -0.00254 0.00037 -0.00217 -2.29391 D423 -0.23177 0.00001 -0.00239 0.00052 -0.00187 -0.23365 D424 -0.09058 0.00001 -0.00293 0.00111 -0.00182 -0.09240 D425 1.96823 -0.00002 -0.00265 0.00036 -0.00228 1.96595 D426 -2.25500 0.00001 -0.00249 0.00051 -0.00198 -2.25698 D427 0.62951 0.00002 0.00225 -0.00004 0.00221 0.63171 D428 -2.54475 -0.00005 0.00157 0.00010 0.00168 -2.54307 D429 -1.47464 0.00001 0.00236 0.00028 0.00264 -1.47200 D430 1.63429 -0.00006 0.00169 0.00042 0.00211 1.63640 D431 2.80981 0.00007 0.00165 0.00067 0.00231 2.81212 D432 -0.36444 -0.00001 0.00098 0.00081 0.00178 -0.36266 D433 -0.58936 -0.00003 -0.00252 0.00012 -0.00240 -0.59176 D434 1.48524 -0.00002 -0.00273 0.00021 -0.00252 1.48272 D435 -2.72751 -0.00002 -0.00270 0.00031 -0.00239 -2.72990 D436 2.56497 -0.00001 -0.00250 0.00067 -0.00184 2.56313 D437 -1.64362 0.00000 -0.00271 0.00076 -0.00196 -1.64557 D438 0.42682 0.00000 -0.00268 0.00086 -0.00182 0.42499 D439 -2.21650 -0.00002 -0.04514 -0.00130 -0.04644 -2.26293 D440 -0.09137 -0.00003 -0.04397 -0.00150 -0.04548 -0.13685 D441 2.03081 -0.00006 -0.04564 -0.00176 -0.04740 1.98341 D442 0.90420 -0.00000 -0.04151 -0.00124 -0.04275 0.86145 D443 3.02932 -0.00001 -0.04035 -0.00144 -0.04179 2.98754 D444 -1.13168 -0.00004 -0.04202 -0.00169 -0.04371 -1.17539 D445 -1.51732 -0.00001 0.01758 -0.00027 0.01731 -1.50002 D446 0.58293 -0.00000 0.01743 -0.00041 0.01702 0.59995 D447 2.69530 0.00002 0.01667 -0.00009 0.01658 2.71188 D448 1.60437 -0.00001 0.01582 0.00061 0.01643 1.62080 D449 -2.57856 -0.00000 0.01568 0.00046 0.01614 -2.56242 D450 -0.46619 0.00002 0.01492 0.00078 0.01570 -0.45049 Item Value Threshold Converged? Maximum Force 0.000315 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.127230 0.010000 NO RMS Displacement 0.008276 0.006667 NO Predicted change in Energy=-4.655801D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 06:23:09 2025, MaxMem= 4026531840 cpu: 7.3 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.455759 6.369866 18.186900 2 1 0 21.892949 5.439268 18.186790 3 6 0 21.305377 6.939175 19.528967 4 1 0 20.238657 7.044510 19.751388 5 6 0 21.953667 5.985294 20.579109 6 1 0 23.045607 6.053581 20.481526 7 1 0 21.687547 6.364771 21.569885 8 6 0 21.518335 4.565685 20.389050 9 7 0 22.022804 3.826323 19.328785 10 6 0 21.347256 2.684981 19.378763 11 1 0 21.509013 1.864515 18.696526 12 7 0 20.440172 2.613318 20.402162 13 6 0 20.556234 3.822485 21.041884 14 1 0 19.953823 4.071844 21.900894 15 6 0 21.902320 8.344954 19.678207 16 8 0 21.641336 9.052350 20.644062 17 7 0 13.097816 3.037891 26.328833 18 1 0 13.586510 2.939146 27.211858 19 6 0 13.927437 2.842014 25.141277 20 1 0 14.232768 3.807235 24.724822 21 6 0 15.166987 2.006776 25.518339 22 1 0 14.848929 1.054843 25.956506 23 1 0 15.744637 1.774897 24.619567 24 16 0 16.294193 2.804883 26.725421 25 6 0 13.197910 2.111644 23.996300 26 8 0 13.509360 2.376679 22.832258 27 7 0 12.178095 3.583006 20.067515 28 1 0 12.908189 4.254584 20.263571 29 6 0 12.323696 2.759940 18.880634 30 1 0 11.490242 2.950774 18.196397 31 6 0 13.668712 3.033572 18.183247 32 1 0 14.491070 2.732739 18.839245 33 1 0 13.713464 2.427348 17.274893 34 16 0 13.898190 4.817414 17.780967 35 6 0 12.252391 1.249237 19.184668 36 8 0 11.758616 0.474505 18.356361 37 7 0 12.822001 0.850164 20.344306 38 1 0 13.075298 1.534059 21.059431 39 6 0 12.848324 -0.563610 20.724265 40 1 0 12.980173 -1.137031 19.802846 41 6 0 14.002674 -0.892325 21.687834 42 1 0 13.877446 -0.324240 22.612841 43 1 0 13.898929 -1.953387 21.950628 44 6 0 15.363840 -0.646979 21.113892 45 7 0 15.911585 -1.474087 20.150188 46 6 0 17.104325 -0.953714 19.925195 47 1 0 17.823223 -1.371324 19.236078 48 7 0 17.399460 0.158516 20.695529 49 6 0 16.270731 0.348871 21.441040 50 1 0 16.168749 1.167523 22.134648 51 6 0 11.466072 -0.885198 21.328579 52 8 0 11.220395 -0.838651 22.538825 53 26 0 19.018593 1.255458 20.650143 54 6 0 20.748189 -1.048051 18.815617 55 6 0 20.308443 0.034151 23.511305 56 6 0 17.259357 3.625906 22.446154 57 6 0 17.701114 2.543209 17.752890 58 7 0 20.261203 -0.181683 21.069041 59 6 0 20.903245 -1.045332 20.191756 60 6 0 21.753668 -1.984580 20.910967 61 6 0 21.618645 -1.678552 22.240623 62 6 0 20.695696 -0.559439 22.323538 63 6 0 22.266296 -2.355361 23.409064 64 6 0 22.607668 -3.039257 20.270845 65 6 0 24.038704 -2.562246 19.893929 66 6 0 25.119988 -2.807808 20.972645 67 8 0 26.248791 -2.302438 20.735261 68 8 0 24.852677 -3.508965 21.987063 69 7 0 18.815119 1.743961 22.612780 70 6 0 19.431067 1.109234 23.651719 71 6 0 19.055754 1.695413 24.919170 72 6 0 18.187060 2.722978 24.623636 73 6 0 18.046828 2.735278 23.172907 74 6 0 19.553190 1.227230 26.256426 75 6 0 17.500198 3.673697 25.559532 76 6 0 18.450498 4.497423 26.441000 77 7 0 17.733006 2.815348 20.183541 78 6 0 17.114633 3.660581 21.061047 79 6 0 16.272971 4.606932 20.359173 80 6 0 16.408998 4.320299 19.018996 81 6 0 17.320406 3.182777 18.941636 82 6 0 15.416841 5.636664 21.039237 83 6 0 15.775350 4.983379 17.830118 84 6 0 16.088537 6.482189 17.690631 85 7 0 19.177084 0.809629 18.667390 86 6 0 18.542741 1.453136 17.625231 87 6 0 18.906986 0.839269 16.356162 88 6 0 19.776589 -0.176174 16.646118 89 6 0 19.925556 -0.168352 18.101895 90 6 0 18.393544 1.273990 15.015778 91 6 0 20.461893 -1.154759 15.741420 92 6 0 19.875940 -2.595444 15.805326 93 6 0 20.965878 -3.691033 16.105908 94 8 0 21.880489 -3.348558 16.900908 95 8 0 20.764928 -4.789407 15.540269 96 1 0 17.302799 1.165809 14.942766 97 1 0 18.626902 2.327240 14.806585 98 1 0 18.835807 0.673184 14.215591 99 1 0 14.810197 5.175315 21.830382 100 1 0 16.019545 6.425114 21.510916 101 1 0 14.734779 6.117938 20.334436 102 1 0 19.657720 0.136788 26.281721 103 1 0 20.539998 1.648392 26.495926 104 1 0 18.862885 1.506475 27.056890 105 1 0 22.549223 -1.633939 24.186118 106 1 0 21.585243 -3.083196 23.875960 107 1 0 23.172254 -2.883630 23.085807 108 1 0 19.146041 -2.671306 16.622770 109 1 0 19.341501 -2.849654 14.884497 110 1 0 15.738770 7.051603 18.556338 111 1 0 17.169622 6.634714 17.599535 112 1 0 15.608194 6.893842 16.794801 113 1 0 19.052563 3.860407 27.094986 114 1 0 19.135971 5.061141 25.799106 115 1 0 17.893770 5.206933 27.064009 116 1 0 24.352990 -3.096484 18.988602 117 1 0 24.047905 -1.498870 19.628993 118 1 0 20.425510 -0.784061 14.709779 119 1 0 21.518099 -1.231151 16.021914 120 1 0 22.719606 -3.883694 20.957300 121 1 0 22.125564 -3.406510 19.357350 122 1 0 17.285897 2.928346 16.828084 123 1 0 16.698354 4.368886 23.001857 124 1 0 20.736375 -0.378201 24.417832 125 1 0 21.288191 -1.800759 18.238155 126 1 0 16.124839 4.492429 16.919754 127 1 0 16.887543 4.374855 24.988099 128 6 0 20.471580 6.572066 17.251739 129 8 0 19.641224 7.474317 17.339201 130 6 0 20.477363 5.575663 16.101442 131 1 0 21.488731 5.253100 15.834081 132 1 0 19.916755 4.682224 16.404165 133 1 0 19.985253 6.021282 15.234088 134 7 0 22.798181 8.703588 18.709886 135 1 0 22.817427 8.168379 17.853171 136 1 0 23.110243 9.663952 18.699292 137 6 0 12.043437 3.920217 26.305748 138 8 0 11.597889 4.389744 25.267828 139 6 0 11.445793 4.260090 27.665150 140 1 0 10.361174 4.128097 27.614961 141 1 0 11.844418 3.653072 28.484060 142 1 0 11.637583 5.316673 27.881638 143 7 0 12.336425 1.143588 24.361729 144 1 0 11.919825 0.506601 23.673212 145 1 0 12.115118 1.020846 25.338706 146 6 0 10.975372 3.686651 20.712073 147 8 0 10.015834 2.983884 20.405459 148 6 0 10.927785 4.704275 21.839365 149 1 0 11.278419 4.258031 22.775768 150 1 0 11.552193 5.581012 21.633213 151 1 0 9.891604 5.021359 21.976974 152 7 0 10.523944 -1.194918 20.398339 153 1 0 10.718540 -0.891945 19.442849 154 1 0 9.562150 -1.153074 20.713469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243499 0.0160320 0.0153212 Leave Link 202 at Tue Apr 1 06:23:09 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18657.3500892641 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 06:23:09 2025, MaxMem= 4026531840 cpu: 0.4 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74628 LenP2D= 215288. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1282 1292 1298 1304 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 06:23:13 2025, MaxMem= 4026531840 cpu: 60.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 06:23:13 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= -0.000036 -0.002531 0.000502 Rot= 1.000000 -0.000009 -0.000008 -0.000043 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92699335938 Leave Link 401 at Tue Apr 1 06:23:23 2025, MaxMem= 4026531840 cpu: 182.7 elap: 10.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80021667090 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80021667090 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 3.95D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 GapD= 0.932 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.33D-05 MaxDP=5.37D-03 OVMax= 5.22D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -4819.80101187111 Delta-E= -0.000795200212 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80101187111 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-06 BMatP= 3.95D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.754D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.753D-01 0.108D+01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=8.57D-03 DE=-7.95D-04 OVMax= 3.32D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.18D-05 CP: 1.00D+00 1.01D+00 E= -4819.79980280177 Delta-E= 0.001209069345 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80101187111 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 6.77D-06 IDIUse=3 WtCom= 1.99D-01 WtEn= 8.01D-01 Coeff-Com: -0.791D-01 0.104D+01 0.430D-01 Coeff-En: 0.000D+00 0.977D+00 0.229D-01 Coeff: -0.158D-01 0.989D+00 0.269D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=5.98D-03 DE= 1.21D-03 OVMax= 2.35D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 1.06D+00 3.44D-01 E= -4819.80091588764 Delta-E= -0.001113085877 Rises=F Damp=F DIIS: error= 4.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80101187111 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 4.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 6.77D-06 IDIUse=3 WtCom= 3.23D-01 WtEn= 6.77D-01 Coeff-Com: -0.569D-01 0.663D+00-0.118D+00 0.512D+00 Coeff-En: 0.000D+00 0.857D+00 0.000D+00 0.143D+00 Coeff: -0.184D-01 0.794D+00-0.382D-01 0.262D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=3.36D-03 DE=-1.11D-03 OVMax= 1.35D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 1.10D+00 -5.65D-02 7.62D-01 E= -4819.80100563431 Delta-E= -0.000089746667 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80101187111 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 6.77D-06 IDIUse=3 WtCom= 4.27D-01 WtEn= 5.73D-01 Coeff-Com: -0.418D-01 0.466D+00 0.821D-03 0.217D+00 0.358D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.274D+00 0.726D+00 Coeff: -0.178D-01 0.199D+00 0.350D-03 0.250D+00 0.569D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.24D-06 MaxDP=2.25D-03 DE=-8.97D-05 OVMax= 8.90D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.33D-06 CP: 1.00D+00 1.10D+00 7.13D-02 1.07D+00 -1.36D+00 E= -4819.80099229481 Delta-E= 0.000013339501 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80101187111 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 6.77D-06 IDIUse=3 WtCom= 4.27D-01 WtEn= 5.73D-01 EnCoef did 7 forward-backward iterations Coeff-Com: -0.265D-01 0.274D+00 0.381D-01 0.896D-01 0.516D+00 0.108D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.207D+00 0.640D+00 0.153D+00 Coeff: -0.113D-01 0.117D+00 0.163D-01 0.157D+00 0.587D+00 0.134D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.70D-06 MaxDP=1.32D-03 DE= 1.33D-05 OVMax= 6.60D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.09D+00 1.56D-01 1.71D-01 8.44D-01 CP: 2.71D-02 E= -4819.80100845083 Delta-E= -0.000016156020 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -4819.80101187111 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 6.77D-06 IDIUse=3 WtCom= 4.41D-01 WtEn= 5.59D-01 EnCoef did 1 forward-backward iterations Coeff-Com: -0.102D-01 0.796D-01-0.487D-01 0.200D+00 0.361D+00 0.135D+00 Coeff-Com: 0.284D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.437D+00 0.155D+00 Coeff-En: 0.408D+00 Coeff: -0.449D-02 0.351D-01-0.215D-01 0.883D-01 0.403D+00 0.146D+00 Coeff: 0.353D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=9.40D-04 DE=-1.62D-05 OVMax= 5.18D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.01D-07 CP: 1.00D+00 1.10D+00 6.15D-02 1.16D+00 -2.45D-01 CP: 2.69D-01 2.36D-01 E= -4819.80102092476 Delta-E= -0.000012473931 Rises=F Damp=F DIIS: error= 6.69D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80102092476 IErMin= 8 ErrMin= 6.69D-05 ErrMax= 6.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 6.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-02 0.158D-01 0.443D-01-0.104D+00 0.386D+00 0.618D-01 Coeff-Com: 0.258D+00 0.341D+00 Coeff: -0.304D-02 0.158D-01 0.443D-01-0.104D+00 0.386D+00 0.618D-01 Coeff: 0.258D+00 0.341D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=3.88D-04 DE=-1.25D-05 OVMax= 2.50D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.10D+00 5.38D-02 6.74D-01 5.01D-01 CP: 1.62D-01 3.95D-01 3.63D-01 E= -4819.80102404051 Delta-E= -0.000003115754 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80102404051 IErMin= 9 ErrMin= 3.39D-06 ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 2.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-04-0.766D-02 0.233D-01-0.711D-01 0.177D+00 0.258D-01 Coeff-Com: 0.141D+00 0.223D+00 0.489D+00 Coeff: -0.314D-04-0.766D-02 0.233D-01-0.711D-01 0.177D+00 0.258D-01 Coeff: 0.141D+00 0.223D+00 0.489D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=1.50D-05 DE=-3.12D-06 OVMax= 7.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.10D+00 5.47D-02 6.99D-01 4.89D-01 CP: 1.59D-01 4.19D-01 4.67D-01 6.33D-01 E= -4819.80102405263 Delta-E= -0.000000012114 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80102405263 IErMin= 9 ErrMin= 3.39D-06 ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-03-0.928D-02-0.223D-02-0.526D-02 0.427D-01 0.141D-01 Coeff-Com: 0.584D-01 0.800D-01 0.401D+00 0.420D+00 Coeff: 0.506D-03-0.928D-02-0.223D-02-0.526D-02 0.427D-01 0.141D-01 Coeff: 0.584D-01 0.800D-01 0.401D+00 0.420D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.46D-05 DE=-1.21D-08 OVMax= 8.74D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.79D-08 CP: 1.00D+00 1.10D+00 5.32D-02 7.09D-01 4.66D-01 CP: 1.68D-01 4.27D-01 4.53D-01 8.38D-01 7.44D-01 E= -4819.80102406596 Delta-E= -0.000000013330 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80102406596 IErMin=11 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-10 BMatP= 9.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-03-0.471D-02-0.258D-02 0.174D-02 0.507D-02 0.582D-02 Coeff-Com: 0.145D-01 0.234D-01 0.182D+00 0.244D+00 0.530D+00 Coeff: 0.328D-03-0.471D-02-0.258D-02 0.174D-02 0.507D-02 0.582D-02 Coeff: 0.145D-01 0.234D-01 0.182D+00 0.244D+00 0.530D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=7.99D-06 DE=-1.33D-08 OVMax= 2.15D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.10D+00 5.28D-02 7.10D-01 4.66D-01 CP: 1.70D-01 4.31D-01 4.70D-01 9.09D-01 9.51D-01 CP: 1.03D+00 E= -4819.80102406598 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80102406598 IErMin=12 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-10 BMatP= 6.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04 0.183D-02 0.635D-03 0.210D-02-0.279D-01-0.481D-02 Coeff-Com: -0.328D-01-0.341D-01-0.113D+00-0.653D-01 0.609D+00 0.664D+00 Coeff: 0.118D-04 0.183D-02 0.635D-03 0.210D-02-0.279D-01-0.481D-02 Coeff: -0.328D-01-0.341D-01-0.113D+00-0.653D-01 0.609D+00 0.664D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=1.35D-05 DE=-2.18D-11 OVMax= 3.69D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.10D+00 5.20D-02 7.12D-01 4.65D-01 CP: 1.72D-01 4.34D-01 5.01D-01 1.03D+00 1.17D+00 CP: 1.65D+00 7.97D-01 E= -4819.80102406483 Delta-E= 0.000000001153 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4819.80102406598 IErMin=12 ErrMin= 1.28D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 6.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.394D-02 0.131D-02 0.340D-02-0.292D-01-0.662D-02 Coeff-Com: -0.354D-01-0.434D-01-0.183D+00-0.172D+00 0.315D+00 0.612D+00 Coeff-Com: 0.534D+00 Coeff: -0.154D-03 0.394D-02 0.131D-02 0.340D-02-0.292D-01-0.662D-02 Coeff: -0.354D-01-0.434D-01-0.183D+00-0.172D+00 0.315D+00 0.612D+00 Coeff: 0.534D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=1.03D-05 DE= 1.15D-09 OVMax= 3.42D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.10D+00 5.28D-02 7.11D-01 4.67D-01 CP: 1.72D-01 4.40D-01 5.13D-01 1.12D+00 1.34D+00 CP: 2.00D+00 1.17D+00 5.89D-01 E= -4819.80102406777 Delta-E= -0.000000002939 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80102406777 IErMin=14 ErrMin= 4.80D-07 ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 6.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.288D-02 0.569D-03 0.342D-02-0.155D-01-0.378D-02 Coeff-Com: -0.180D-01-0.258D-01-0.120D+00-0.129D+00 0.282D-01 0.273D+00 Coeff-Com: 0.473D+00 0.530D+00 Coeff: -0.153D-03 0.288D-02 0.569D-03 0.342D-02-0.155D-01-0.378D-02 Coeff: -0.180D-01-0.258D-01-0.120D+00-0.129D+00 0.282D-01 0.273D+00 Coeff: 0.473D+00 0.530D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=5.55D-06 DE=-2.94D-09 OVMax= 1.10D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 5.91D-09 CP: 1.00D+00 1.10D+00 5.30D-02 7.11D-01 4.67D-01 CP: 1.72D-01 4.44D-01 5.21D-01 1.17D+00 1.44D+00 CP: 2.22D+00 1.34D+00 9.99D-01 8.05D-01 E= -4819.80102406742 Delta-E= 0.000000000346 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4819.80102406777 IErMin=15 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-04 0.105D-02-0.210D-03 0.232D-02-0.411D-02-0.789D-03 Coeff-Com: -0.386D-02-0.778D-02-0.387D-01-0.447D-01-0.593D-01 0.443D-01 Coeff-Com: 0.195D+00 0.349D+00 0.567D+00 Coeff: -0.711D-04 0.105D-02-0.210D-03 0.232D-02-0.411D-02-0.789D-03 Coeff: -0.386D-02-0.778D-02-0.387D-01-0.447D-01-0.593D-01 0.443D-01 Coeff: 0.195D+00 0.349D+00 0.567D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.22D-09 MaxDP=1.72D-06 DE= 3.46D-10 OVMax= 4.75D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.48D-09 CP: 1.00D+00 1.10D+00 5.30D-02 7.12D-01 4.67D-01 CP: 1.72D-01 4.45D-01 5.23D-01 1.18D+00 1.47D+00 CP: 2.30D+00 1.39D+00 1.07D+00 1.09D+00 9.83D-01 E= -4819.80102406807 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80102406807 IErMin=16 ErrMin= 4.06D-08 ErrMax= 4.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-05-0.314D-04-0.171D-03 0.400D-03 0.127D-02 0.440D-03 Coeff-Com: 0.184D-02 0.167D-02 0.379D-02 0.360D-02-0.505D-01-0.381D-01 Coeff-Com: 0.139D-01 0.103D+00 0.413D+00 0.546D+00 Coeff: -0.812D-05-0.314D-04-0.171D-03 0.400D-03 0.127D-02 0.440D-03 Coeff: 0.184D-02 0.167D-02 0.379D-02 0.360D-02-0.505D-01-0.381D-01 Coeff: 0.139D-01 0.103D+00 0.413D+00 0.546D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.46D-09 MaxDP=1.03D-06 DE=-6.48D-10 OVMax= 2.91D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.08D-09 CP: 1.00D+00 1.10D+00 5.30D-02 7.12D-01 4.67D-01 CP: 1.72D-01 4.45D-01 5.24D-01 1.19D+00 1.48D+00 CP: 2.33D+00 1.43D+00 1.14D+00 1.18D+00 1.35D+00 CP: 1.01D+00 E= -4819.80102406761 Delta-E= 0.000000000462 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4819.80102406807 IErMin=17 ErrMin= 2.80D-08 ErrMax= 2.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 3.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-04-0.342D-03 0.261D-04-0.624D-03 0.226D-02 0.545D-03 Coeff-Com: 0.243D-02 0.373D-02 0.141D-01 0.177D-01-0.240D-01-0.432D-01 Coeff-Com: -0.461D-01-0.276D-01 0.163D+00 0.416D+00 0.522D+00 Coeff: 0.165D-04-0.342D-03 0.261D-04-0.624D-03 0.226D-02 0.545D-03 Coeff: 0.243D-02 0.373D-02 0.141D-01 0.177D-01-0.240D-01-0.432D-01 Coeff: -0.461D-01-0.276D-01 0.163D+00 0.416D+00 0.522D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=7.78D-07 DE= 4.62D-10 OVMax= 2.18D-06 SCF Done: E(RB3LYP) = -4819.80102407 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0168 KE= 4.740363870518D+03 PE=-4.868290457168D+04 EE= 2.046538958783D+04 Leave Link 502 at Tue Apr 1 06:29:53 2025, MaxMem= 4026531840 cpu: 6998.4 elap: 389.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 06:29:53 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74628 LenP2D= 215288. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 06:29:54 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 06:29:54 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 06:31:12 2025, MaxMem= 4026531840 cpu: 1410.3 elap: 78.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61926000D+01 1.78771645D+00-7.27716080D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000024800 0.000005727 -0.000117117 2 1 -0.000052390 -0.000038529 0.000034593 3 6 0.000019246 0.000009820 0.000106650 4 1 -0.000002095 -0.000011784 0.000011953 5 6 -0.000046671 0.000041275 -0.000042530 6 1 -0.000001647 -0.000007795 -0.000000643 7 1 0.000004929 0.000013425 0.000009547 8 6 -0.000016260 0.000028193 0.000014522 9 7 0.000054113 -0.000052319 -0.000008958 10 6 0.000007125 0.000044978 -0.000006937 11 1 -0.000006988 0.000007001 -0.000006758 12 7 -0.000121670 0.000028655 -0.000183384 13 6 0.000036169 -0.000026450 0.000061421 14 1 0.000006475 0.000000468 0.000010105 15 6 0.000099908 -0.000054003 -0.000106706 16 8 -0.000020793 0.000020902 0.000047340 17 7 0.000019147 -0.000041142 0.000021406 18 1 0.000011680 0.000004440 0.000009459 19 6 0.000056320 0.000018416 0.000008133 20 1 -0.000014600 -0.000001942 -0.000014765 21 6 -0.000058432 0.000009139 -0.000030960 22 1 0.000017384 -0.000003923 -0.000003496 23 1 0.000007887 0.000001259 -0.000005298 24 16 0.000012412 0.000036520 -0.000000057 25 6 0.000059917 -0.000031842 0.000017495 26 8 -0.000004770 0.000015066 0.000022086 27 7 -0.000032408 0.000125088 -0.000057189 28 1 0.000017702 -0.000045664 0.000034974 29 6 -0.000007786 -0.000039132 -0.000022994 30 1 0.000007829 0.000005888 0.000000420 31 6 0.000000179 0.000010436 0.000013002 32 1 -0.000015806 -0.000010978 -0.000008476 33 1 0.000000886 -0.000011518 -0.000002758 34 16 -0.000026177 -0.000011751 0.000030534 35 6 -0.000003143 -0.000018176 -0.000156439 36 8 0.000021674 0.000043449 0.000054151 37 7 0.000005949 -0.000054058 0.000049335 38 1 -0.000017429 -0.000014213 0.000022316 39 6 0.000037485 0.000038754 -0.000017424 40 1 -0.000003792 -0.000015775 -0.000000069 41 6 -0.000015618 -0.000033916 -0.000018140 42 1 -0.000009941 0.000005139 0.000005423 43 1 0.000011913 -0.000000935 0.000002340 44 6 0.000000210 0.000073772 0.000026682 45 7 0.000026301 -0.000030633 -0.000033892 46 6 -0.000065363 0.000037912 -0.000038044 47 1 0.000009732 -0.000002083 -0.000000705 48 7 0.000076205 -0.000049307 0.000121047 49 6 -0.000041990 0.000000364 0.000016164 50 1 0.000024475 -0.000012099 0.000002166 51 6 -0.000036398 0.000041984 -0.000023868 52 8 -0.000012686 -0.000030575 0.000002503 53 26 0.000113209 -0.000080240 0.000036747 54 6 0.000048294 -0.000044525 0.000104713 55 6 -0.000040829 0.000050649 0.000032675 56 6 -0.000020369 0.000001399 -0.000029956 57 6 0.000026201 -0.000045360 -0.000004842 58 7 -0.000011077 0.000065405 0.000121942 59 6 0.000071903 0.000034244 -0.000144220 60 6 0.000072590 -0.000016637 0.000091046 61 6 -0.000066839 -0.000006946 -0.000006438 62 6 -0.000050486 -0.000049615 -0.000093123 63 6 -0.000012781 -0.000028887 -0.000005376 64 6 -0.000010689 -0.000001895 -0.000045294 65 6 -0.000062069 0.000041934 -0.000008398 66 6 0.000117344 -0.000005363 0.000126859 67 8 -0.000093554 -0.000035703 -0.000012189 68 8 0.000031712 0.000011485 -0.000056933 69 7 -0.000112889 0.000121033 -0.000038064 70 6 0.000034324 -0.000070340 0.000019592 71 6 0.000000724 0.000008219 -0.000019775 72 6 -0.000014683 -0.000019825 0.000018462 73 6 0.000117063 -0.000024516 -0.000033562 74 6 -0.000003638 0.000001399 0.000010739 75 6 -0.000068170 -0.000031183 0.000027959 76 6 0.000039917 -0.000008995 0.000015358 77 7 -0.000088676 -0.000006125 -0.000042106 78 6 0.000019150 0.000020153 0.000039128 79 6 -0.000020474 -0.000006757 -0.000034279 80 6 0.000027723 0.000042670 0.000011958 81 6 0.000049934 -0.000043698 0.000045860 82 6 0.000029727 0.000040498 -0.000005344 83 6 -0.000017156 0.000012849 -0.000002402 84 6 0.000024099 -0.000005305 -0.000006510 85 7 0.000092544 -0.000118143 0.000041183 86 6 -0.000045498 0.000116055 -0.000075155 87 6 -0.000023972 -0.000049009 -0.000010757 88 6 -0.000047994 0.000064604 -0.000032997 89 6 -0.000084359 0.000067824 -0.000027622 90 6 -0.000002686 0.000006352 0.000028639 91 6 -0.000002303 -0.000083251 0.000037605 92 6 -0.000053592 0.000335666 -0.000135565 93 6 0.000301362 -0.000584044 -0.000029466 94 8 -0.000032753 0.000254457 0.000099435 95 8 -0.000193614 0.000221929 -0.000016309 96 1 -0.000001360 -0.000002531 -0.000006774 97 1 -0.000002144 0.000000117 0.000003808 98 1 0.000009253 -0.000005561 -0.000005599 99 1 -0.000002165 0.000005963 0.000010764 100 1 0.000001752 -0.000008579 -0.000006666 101 1 -0.000014352 -0.000020115 0.000003113 102 1 -0.000000971 0.000001630 -0.000000795 103 1 0.000003742 -0.000003683 -0.000001106 104 1 0.000005579 0.000004864 -0.000003483 105 1 0.000004126 0.000019055 -0.000003605 106 1 0.000003385 0.000016092 0.000022457 107 1 -0.000008891 -0.000003553 -0.000007125 108 1 0.000023828 -0.000068572 0.000034203 109 1 -0.000001912 -0.000037134 0.000033997 110 1 -0.000000332 0.000011557 -0.000001754 111 1 0.000009264 -0.000005662 0.000012258 112 1 -0.000015849 -0.000004920 -0.000003141 113 1 -0.000004028 0.000001705 0.000002264 114 1 -0.000017316 -0.000003591 -0.000009881 115 1 -0.000002035 0.000004543 0.000003973 116 1 0.000019567 -0.000031040 -0.000025400 117 1 -0.000011449 -0.000011031 -0.000027068 118 1 0.000005705 0.000006211 -0.000005605 119 1 -0.000002018 -0.000049216 0.000002448 120 1 0.000016102 0.000022494 -0.000001466 121 1 0.000001649 0.000003947 -0.000008007 122 1 0.000000788 0.000005042 0.000002047 123 1 -0.000005601 -0.000001279 0.000004431 124 1 -0.000012005 -0.000015885 0.000001339 125 1 -0.000005678 0.000001420 0.000004112 126 1 0.000009055 0.000003589 -0.000006883 127 1 0.000004229 -0.000005542 -0.000012971 128 6 0.000081794 -0.000050580 0.000080991 129 8 -0.000025236 0.000059827 -0.000013371 130 6 -0.000019714 -0.000034826 -0.000008172 131 1 0.000019493 0.000014595 0.000005039 132 1 0.000009324 -0.000012700 -0.000000382 133 1 -0.000013004 0.000014838 0.000012528 134 7 -0.000132228 0.000055250 -0.000026269 135 1 0.000043037 -0.000023354 0.000035425 136 1 0.000011100 -0.000022501 0.000017894 137 6 -0.000091812 0.000040891 -0.000048033 138 8 0.000019805 -0.000047616 0.000007232 139 6 -0.000065488 0.000049649 -0.000002986 140 1 0.000023270 0.000001558 -0.000017760 141 1 0.000018170 -0.000027899 -0.000010304 142 1 0.000049552 -0.000007811 0.000046167 143 7 -0.000060614 0.000092081 0.000023394 144 1 0.000033347 -0.000026361 -0.000009962 145 1 0.000013080 -0.000024838 0.000001109 146 6 0.000050021 -0.000039316 0.000081375 147 8 -0.000019861 -0.000009810 -0.000017625 148 6 0.000006927 0.000080883 -0.000097247 149 1 -0.000001527 -0.000018582 0.000017778 150 1 -0.000005355 -0.000030500 0.000025062 151 1 0.000002484 -0.000021761 0.000018526 152 7 0.000036385 -0.000031612 0.000042700 153 1 -0.000014871 0.000008470 0.000005638 154 1 -0.000008264 0.000011701 -0.000014010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584044 RMS 0.000056706 Leave Link 716 at Tue Apr 1 06:31:12 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396595 RMS 0.000031430 Search for a local minimum. Step number 43 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31430D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 DE= -6.44D-06 DEPred=-4.66D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.1382D+00 3.7961D-01 Trust test= 1.38D+00 RLast= 1.27D-01 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 1 ITU= -1 -1 0 Eigenvalues --- 0.00019 0.00053 0.00088 0.00206 0.00251 Eigenvalues --- 0.00267 0.00278 0.00320 0.00324 0.00341 Eigenvalues --- 0.00411 0.00447 0.00484 0.00495 0.00542 Eigenvalues --- 0.00577 0.00628 0.00661 0.00706 0.00725 Eigenvalues --- 0.00768 0.00785 0.00789 0.00813 0.00866 Eigenvalues --- 0.00942 0.00981 0.01010 0.01039 0.01095 Eigenvalues --- 0.01145 0.01249 0.01277 0.01290 0.01304 Eigenvalues --- 0.01331 0.01351 0.01375 0.01396 0.01412 Eigenvalues --- 0.01423 0.01436 0.01477 0.01492 0.01516 Eigenvalues --- 0.01522 0.01587 0.01593 0.01604 0.01625 Eigenvalues --- 0.01676 0.01701 0.01761 0.01771 0.01822 Eigenvalues --- 0.01838 0.01873 0.01902 0.01906 0.01932 Eigenvalues --- 0.01948 0.01958 0.01967 0.01985 0.02006 Eigenvalues --- 0.02015 0.02044 0.02048 0.02074 0.02084 Eigenvalues --- 0.02099 0.02107 0.02128 0.02151 0.02171 Eigenvalues --- 0.02190 0.02198 0.02203 0.02223 0.02236 Eigenvalues --- 0.02335 0.02337 0.02384 0.02438 0.02545 Eigenvalues --- 0.02584 0.02596 0.02739 0.02854 0.02880 Eigenvalues --- 0.03006 0.03155 0.03161 0.03332 0.03419 Eigenvalues --- 0.03654 0.03895 0.03896 0.03950 0.04141 Eigenvalues --- 0.04203 0.04459 0.04478 0.04591 0.04640 Eigenvalues --- 0.04754 0.04779 0.04844 0.04989 0.05010 Eigenvalues --- 0.05068 0.05141 0.05192 0.05340 0.05365 Eigenvalues --- 0.05418 0.05425 0.05433 0.05449 0.05519 Eigenvalues --- 0.05602 0.05647 0.05653 0.05734 0.05758 Eigenvalues --- 0.05843 0.05971 0.05997 0.06061 0.06194 Eigenvalues --- 0.06278 0.06370 0.06674 0.06706 0.06847 Eigenvalues --- 0.06944 0.06957 0.06980 0.07083 0.07099 Eigenvalues --- 0.07109 0.07178 0.07194 0.07201 0.07206 Eigenvalues --- 0.07257 0.07280 0.07381 0.07395 0.07503 Eigenvalues --- 0.07573 0.07606 0.08017 0.08553 0.09230 Eigenvalues --- 0.09462 0.09505 0.09561 0.09601 0.09659 Eigenvalues --- 0.09767 0.09982 0.10582 0.11222 0.11327 Eigenvalues --- 0.11542 0.11722 0.12103 0.12353 0.12985 Eigenvalues --- 0.13032 0.13055 0.13305 0.13385 0.13480 Eigenvalues --- 0.14012 0.14227 0.14522 0.14534 0.15318 Eigenvalues --- 0.15594 0.15727 0.15752 0.15849 0.15895 Eigenvalues --- 0.15899 0.15944 0.15968 0.15978 0.15985 Eigenvalues --- 0.15988 0.15992 0.15997 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16002 0.16003 0.16003 0.16005 0.16007 Eigenvalues --- 0.16012 0.16013 0.16021 0.16029 0.16034 Eigenvalues --- 0.16042 0.16064 0.16079 0.16084 0.16138 Eigenvalues --- 0.16170 0.16191 0.16325 0.16478 0.16826 Eigenvalues --- 0.17125 0.17270 0.17556 0.17739 0.18114 Eigenvalues --- 0.18376 0.18895 0.19067 0.19218 0.19404 Eigenvalues --- 0.19516 0.19957 0.20145 0.20218 0.20749 Eigenvalues --- 0.21051 0.21222 0.21611 0.21856 0.22018 Eigenvalues --- 0.22089 0.22393 0.22754 0.22784 0.22994 Eigenvalues --- 0.23019 0.23217 0.23311 0.23371 0.23499 Eigenvalues --- 0.23683 0.23737 0.23780 0.23813 0.23846 Eigenvalues --- 0.23898 0.23930 0.24154 0.24312 0.24464 Eigenvalues --- 0.24547 0.24624 0.24733 0.24767 0.24825 Eigenvalues --- 0.24878 0.24908 0.24919 0.24959 0.24968 Eigenvalues --- 0.24973 0.24983 0.24988 0.24998 0.25001 Eigenvalues --- 0.25011 0.25015 0.25025 0.25082 0.25088 Eigenvalues --- 0.25132 0.25171 0.25435 0.25590 0.25759 Eigenvalues --- 0.26054 0.26250 0.26510 0.26522 0.26749 Eigenvalues --- 0.27479 0.27580 0.27882 0.27955 0.28361 Eigenvalues --- 0.28442 0.28656 0.28739 0.28858 0.29152 Eigenvalues --- 0.29696 0.30271 0.30365 0.30545 0.30587 Eigenvalues --- 0.31013 0.31355 0.31480 0.32124 0.32335 Eigenvalues --- 0.32418 0.32476 0.32498 0.32583 0.32786 Eigenvalues --- 0.32959 0.33105 0.33226 0.33406 0.33874 Eigenvalues --- 0.33888 0.33908 0.33923 0.33935 0.33947 Eigenvalues --- 0.33980 0.33984 0.33988 0.34023 0.34041 Eigenvalues --- 0.34064 0.34107 0.34134 0.34138 0.34174 Eigenvalues --- 0.34184 0.34190 0.34194 0.34210 0.34212 Eigenvalues --- 0.34227 0.34245 0.34273 0.34279 0.34290 Eigenvalues --- 0.34313 0.34322 0.34332 0.34375 0.34388 Eigenvalues --- 0.34406 0.34412 0.34427 0.34440 0.34451 Eigenvalues --- 0.34466 0.34471 0.34484 0.34497 0.34511 Eigenvalues --- 0.34512 0.34528 0.34544 0.34579 0.34592 Eigenvalues --- 0.34626 0.34638 0.34743 0.34874 0.34977 Eigenvalues --- 0.35363 0.35516 0.35625 0.35653 0.35762 Eigenvalues --- 0.35766 0.36070 0.36117 0.36128 0.36281 Eigenvalues --- 0.36376 0.36514 0.36726 0.37504 0.37761 Eigenvalues --- 0.38734 0.38813 0.38885 0.39506 0.39679 Eigenvalues --- 0.39880 0.40615 0.41879 0.42217 0.42657 Eigenvalues --- 0.42960 0.43291 0.44245 0.44682 0.44766 Eigenvalues --- 0.45130 0.45241 0.45299 0.45356 0.45456 Eigenvalues --- 0.45637 0.45913 0.45947 0.46022 0.46065 Eigenvalues --- 0.46175 0.46537 0.47237 0.47470 0.47890 Eigenvalues --- 0.48471 0.48540 0.48678 0.48930 0.49072 Eigenvalues --- 0.49381 0.50190 0.50573 0.50881 0.51356 Eigenvalues --- 0.51515 0.51646 0.52432 0.52821 0.53317 Eigenvalues --- 0.54047 0.54263 0.56513 0.59416 0.61392 Eigenvalues --- 0.62092 0.64064 0.76739 0.79526 0.81345 Eigenvalues --- 0.81743 0.90333 0.91119 0.91684 0.92274 Eigenvalues --- 0.93090 0.93597 0.93787 1.01486 1.45013 Eigenvalues --- 4.17658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-7.39068280D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.44D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3272752055D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 5.60D-07 Info= 0 Equed=N FErr= 1.57D-10 BErr= 6.23D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 5.63D-07 Info= 0 Equed=N FErr= 1.36D-10 BErr= 4.29D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 6.70D-07 Info= 0 Equed=N FErr= 9.11D-11 BErr= 4.46D-17 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34219 0.37928 -0.77917 -0.23425 0.10626 RFO-DIIS coefs: 0.21537 -0.39978 0.37012 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00502560 RMS(Int)= 0.00005126 Iteration 2 RMS(Cart)= 0.00005359 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000138 ITry= 1 IFail=0 DXMaxC= 7.93D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94297 0.00001 0.00018 -0.00005 0.00014 1.94311 R2 2.76951 0.00002 -0.00001 0.00007 0.00006 2.76957 R3 2.59383 -0.00009 0.00053 -0.00026 0.00026 2.59409 R4 2.06876 0.00000 -0.00001 0.00001 -0.00000 2.06876 R5 2.94759 -0.00009 0.00046 -0.00025 0.00021 2.94780 R6 2.89987 -0.00002 0.00011 -0.00011 0.00000 2.89987 R7 2.07571 -0.00000 -0.00010 0.00004 -0.00006 2.07565 R8 2.06704 0.00001 0.00002 0.00000 0.00002 2.06705 R9 2.82887 -0.00003 0.00002 -0.00001 0.00002 2.82888 R10 2.62210 0.00005 -0.00004 0.00005 0.00002 2.62211 R11 2.60767 -0.00003 -0.00003 -0.00001 -0.00003 2.60764 R12 2.50809 -0.00003 -0.00004 0.00001 -0.00003 2.50806 R13 2.03948 -0.00000 -0.00000 -0.00000 -0.00001 2.03948 R14 2.58781 -0.00000 -0.00002 0.00000 -0.00002 2.58779 R15 2.59437 0.00002 0.00000 0.00003 0.00003 2.59440 R16 3.74441 -0.00005 0.00006 -0.00005 0.00001 3.74441 R17 2.03791 0.00000 -0.00001 -0.00000 -0.00001 2.03789 R18 2.31551 0.00005 -0.00012 0.00005 -0.00007 2.31544 R19 2.58335 -0.00007 0.00040 -0.00011 0.00029 2.58364 R20 1.91629 0.00001 0.00003 0.00003 0.00006 1.91635 R21 2.76245 0.00001 0.00015 -0.00005 0.00010 2.76255 R22 2.59846 0.00004 0.00003 0.00006 0.00009 2.59855 R23 2.06864 -0.00000 0.00001 0.00000 0.00001 2.06865 R24 2.91305 -0.00006 0.00010 -0.00008 0.00002 2.91307 R25 2.91326 -0.00007 -0.00017 0.00008 -0.00009 2.91316 R26 2.06951 -0.00000 -0.00000 -0.00000 -0.00001 2.06950 R27 2.06598 0.00001 0.00001 0.00000 0.00001 2.06600 R28 3.46630 -0.00004 -0.00025 0.00014 -0.00011 3.46619 R29 3.56982 -0.00005 0.00016 -0.00013 0.00003 3.56986 R30 2.33153 -0.00002 -0.00002 0.00003 0.00001 2.33153 R31 2.54435 -0.00002 0.00002 -0.00002 -0.00000 2.54435 R32 1.91086 -0.00001 0.00008 -0.00000 0.00008 1.91093 R33 2.74324 0.00003 -0.00005 0.00008 0.00003 2.74328 R34 2.58605 -0.00002 0.00010 -0.00003 0.00007 2.58612 R35 2.06944 -0.00001 0.00008 -0.00002 0.00006 2.06950 R36 2.90937 -0.00003 0.00020 -0.00015 0.00004 2.90942 R37 2.91517 0.00001 -0.00013 0.00001 -0.00012 2.91506 R38 2.06760 -0.00001 -0.00009 0.00001 -0.00008 2.06752 R39 2.06544 0.00001 -0.00000 0.00001 0.00001 2.06545 R40 3.48273 0.00001 0.00010 -0.00004 0.00006 3.48279 R41 3.56237 0.00002 0.00011 -0.00001 0.00010 3.56246 R42 2.33755 -0.00007 0.00011 -0.00008 0.00004 2.33759 R43 2.55531 0.00009 -0.00021 0.00013 -0.00008 2.55522 R44 1.93018 0.00000 -0.00002 0.00002 -0.00000 1.93018 R45 2.76690 -0.00002 0.00033 -0.00019 0.00014 2.76704 R46 2.06596 0.00001 0.00005 -0.00003 0.00003 2.06598 R47 2.90861 0.00002 -0.00011 0.00001 -0.00010 2.90851 R48 2.91486 0.00004 0.00007 -0.00004 0.00003 2.91489 R49 2.06495 0.00001 -0.00009 0.00007 -0.00003 2.06492 R50 2.07498 0.00000 0.00008 -0.00003 0.00005 2.07503 R51 2.82978 0.00001 0.00010 -0.00005 0.00005 2.82983 R52 2.61360 0.00003 0.00002 0.00004 0.00006 2.61367 R53 2.61930 0.00002 -0.00015 0.00003 -0.00013 2.61917 R54 2.49561 -0.00004 -0.00003 -0.00001 -0.00003 2.49558 R55 2.04064 0.00001 0.00003 -0.00000 0.00003 2.04067 R56 2.61683 0.00000 -0.00018 0.00006 -0.00012 2.61671 R57 2.58143 0.00003 0.00041 -0.00013 0.00029 2.58172 R58 3.69679 0.00000 0.00003 -0.00011 -0.00007 3.69671 R59 2.03677 -0.00001 0.00002 -0.00002 -0.00000 2.03677 R60 2.33534 0.00000 -0.00003 0.00001 -0.00002 2.33532 R61 2.56953 -0.00003 0.00016 -0.00006 0.00010 2.56963 R62 3.67644 -0.00003 -0.00064 0.00006 -0.00057 3.67587 R63 3.84130 -0.00000 -0.00015 0.00004 -0.00011 3.84119 R64 3.92031 0.00001 0.00095 -0.00019 0.00076 3.92107 R65 3.85207 0.00001 0.00016 -0.00005 0.00011 3.85218 R66 2.61699 -0.00007 0.00012 -0.00012 0.00000 2.61699 R67 2.64561 0.00008 -0.00005 0.00010 0.00004 2.64566 R68 2.06286 -0.00001 -0.00001 -0.00002 -0.00002 2.06284 R69 2.61377 0.00002 -0.00011 0.00008 -0.00003 2.61375 R70 2.63568 -0.00005 0.00003 -0.00005 -0.00002 2.63566 R71 2.04837 0.00000 -0.00000 -0.00000 -0.00000 2.04837 R72 2.63310 0.00003 0.00012 -0.00002 0.00010 2.63320 R73 2.63254 0.00000 0.00005 -0.00009 -0.00004 2.63250 R74 2.04889 0.00000 -0.00003 0.00001 -0.00001 2.04888 R75 2.65041 0.00001 -0.00015 0.00009 -0.00006 2.65034 R76 2.61363 -0.00006 0.00006 -0.00005 0.00001 2.61364 R77 2.04929 -0.00000 0.00002 -0.00001 0.00001 2.04929 R78 2.62375 0.00006 0.00009 0.00003 0.00012 2.62387 R79 2.60840 -0.00008 0.00008 -0.00008 -0.00001 2.60839 R80 2.75321 0.00004 -0.00025 0.00013 -0.00013 2.75309 R81 2.59097 0.00001 0.00009 -0.00005 0.00005 2.59102 R82 2.83548 0.00003 0.00017 -0.00007 0.00011 2.83559 R83 2.74572 -0.00001 0.00010 -0.00004 0.00006 2.74578 R84 2.83003 -0.00000 0.00001 0.00000 0.00001 2.83005 R85 2.07381 0.00001 0.00009 -0.00004 0.00005 2.07385 R86 2.08004 -0.00000 -0.00013 0.00006 -0.00007 2.07997 R87 2.07382 -0.00000 0.00006 -0.00004 0.00003 2.07385 R88 2.93819 -0.00001 0.00004 -0.00009 -0.00005 2.93814 R89 2.06735 -0.00002 -0.00012 0.00005 -0.00007 2.06728 R90 2.07162 0.00000 -0.00000 0.00001 0.00001 2.07163 R91 2.92334 0.00008 -0.00009 0.00008 -0.00001 2.92333 R92 2.07337 0.00004 0.00003 0.00005 0.00008 2.07344 R93 2.07099 -0.00000 -0.00002 -0.00001 -0.00003 2.07096 R94 2.37981 -0.00010 -0.00017 0.00002 -0.00014 2.37967 R95 2.38444 -0.00006 0.00025 -0.00011 0.00014 2.38458 R96 2.57840 0.00003 0.00005 0.00004 0.00008 2.57848 R97 2.59569 -0.00004 0.00005 -0.00008 -0.00004 2.59565 R98 2.73253 -0.00002 -0.00007 0.00002 -0.00005 2.73248 R99 2.60334 -0.00002 0.00005 -0.00003 0.00002 2.60336 R100 2.83767 0.00000 0.00001 -0.00001 0.00001 2.83768 R101 2.75436 0.00006 0.00004 -0.00001 0.00003 2.75439 R102 2.83556 0.00004 0.00000 -0.00001 -0.00000 2.83556 R103 2.07064 -0.00000 -0.00003 -0.00000 -0.00003 2.07060 R104 2.07743 0.00000 0.00001 -0.00001 0.00001 2.07744 R105 2.06598 -0.00000 0.00003 -0.00000 0.00003 2.06601 R106 2.90218 0.00001 0.00005 -0.00002 0.00003 2.90221 R107 2.06448 0.00000 -0.00006 0.00003 -0.00003 2.06445 R108 2.06661 -0.00000 -0.00000 0.00001 0.00000 2.06662 R109 2.06981 -0.00001 0.00000 -0.00000 -0.00000 2.06981 R110 2.07138 0.00001 0.00001 -0.00000 0.00001 2.07139 R111 2.58196 0.00002 -0.00013 0.00005 -0.00008 2.58189 R112 2.56862 -0.00004 -0.00004 -0.00002 -0.00006 2.56855 R113 2.73626 0.00002 0.00009 -0.00004 0.00005 2.73631 R114 2.60257 -0.00001 -0.00005 -0.00003 -0.00008 2.60249 R115 2.83824 0.00000 -0.00004 0.00000 -0.00003 2.83820 R116 2.75836 0.00001 0.00006 0.00008 0.00014 2.75850 R117 2.83750 -0.00001 -0.00005 0.00003 -0.00001 2.83748 R118 2.07592 0.00001 -0.00002 0.00003 0.00001 2.07593 R119 2.07645 -0.00001 0.00001 -0.00002 -0.00001 2.07644 R120 2.06454 -0.00000 0.00000 -0.00002 -0.00002 2.06453 R121 2.90550 -0.00000 -0.00004 0.00001 -0.00003 2.90547 R122 2.06312 0.00001 0.00002 -0.00001 0.00001 2.06314 R123 2.06665 0.00000 -0.00001 0.00001 0.00001 2.06666 R124 2.07036 0.00001 0.00001 -0.00001 0.00000 2.07036 R125 2.07242 0.00001 0.00000 0.00001 0.00001 2.07243 R126 2.60658 0.00008 -0.00012 0.00014 0.00002 2.60660 R127 2.56087 -0.00007 -0.00005 -0.00004 -0.00010 2.56077 R128 2.75151 0.00000 0.00017 -0.00006 0.00012 2.75163 R129 2.58513 -0.00002 0.00006 -0.00004 0.00002 2.58515 R130 2.83411 -0.00002 -0.00000 -0.00002 -0.00003 2.83408 R131 2.76543 0.00000 -0.00034 0.00016 -0.00019 2.76524 R132 2.83191 0.00001 0.00007 -0.00003 0.00003 2.83194 R133 2.07591 0.00000 -0.00000 0.00000 -0.00000 2.07591 R134 2.07660 -0.00000 0.00002 -0.00001 0.00000 2.07660 R135 2.06739 0.00001 0.00001 0.00001 0.00002 2.06740 R136 2.94154 -0.00013 -0.00004 -0.00013 -0.00017 2.94137 R137 2.07270 0.00001 -0.00004 0.00003 -0.00001 2.07269 R138 2.07016 0.00000 0.00008 -0.00005 0.00003 2.07019 R139 2.97512 0.00014 0.00101 -0.00005 0.00096 2.97609 R140 2.07588 0.00001 -0.00017 0.00011 -0.00006 2.07582 R141 2.06852 -0.00002 0.00003 -0.00005 -0.00002 2.06849 R142 2.37973 0.00011 0.00013 -0.00003 0.00010 2.37983 R143 2.36537 -0.00016 -0.00044 0.00005 -0.00039 2.36498 R144 2.32305 0.00006 -0.00023 0.00012 -0.00011 2.32294 R145 2.87589 0.00001 -0.00013 0.00008 -0.00006 2.87583 R146 2.06871 0.00001 -0.00001 0.00002 0.00001 2.06871 R147 2.07367 0.00001 0.00007 -0.00003 0.00004 2.07372 R148 2.06409 0.00000 -0.00004 0.00002 -0.00002 2.06407 R149 1.90926 -0.00002 0.00005 -0.00001 0.00004 1.90930 R150 1.90834 -0.00002 0.00005 -0.00001 0.00004 1.90838 R151 2.31154 -0.00003 -0.00001 -0.00001 -0.00003 2.31151 R152 2.87876 0.00001 -0.00001 0.00001 -0.00001 2.87875 R153 2.06693 -0.00002 -0.00032 -0.00001 -0.00033 2.06660 R154 2.06835 0.00001 0.00004 0.00001 0.00005 2.06841 R155 2.07011 0.00001 0.00033 -0.00002 0.00031 2.07042 R156 1.93949 0.00001 -0.00008 0.00007 -0.00001 1.93948 R157 1.90715 0.00000 0.00000 -0.00000 0.00000 1.90715 R158 2.32106 0.00003 0.00004 -0.00002 0.00003 2.32109 R159 2.87127 -0.00002 0.00011 -0.00007 0.00004 2.87131 R160 2.06917 0.00002 -0.00006 0.00006 0.00000 2.06917 R161 2.07100 -0.00003 0.00009 -0.00003 0.00005 2.07105 R162 2.06417 -0.00001 -0.00011 0.00001 -0.00010 2.06408 R163 1.92958 -0.00001 0.00013 -0.00006 0.00008 1.92965 R164 1.91423 0.00000 0.00005 -0.00001 0.00004 1.91427 A1 1.97721 -0.00003 -0.00013 -0.00004 -0.00017 1.97704 A2 2.02433 0.00001 -0.00033 0.00005 -0.00028 2.02405 A3 2.08645 -0.00001 -0.00070 0.00029 -0.00041 2.08604 A4 1.90013 -0.00000 0.00021 -0.00006 0.00016 1.90029 A5 1.91380 -0.00007 0.00022 -0.00013 0.00008 1.91388 A6 1.98778 0.00003 -0.00026 0.00010 -0.00016 1.98762 A7 1.90397 -0.00000 -0.00024 0.00004 -0.00020 1.90377 A8 1.84538 -0.00002 -0.00005 0.00000 -0.00005 1.84533 A9 1.91036 0.00006 0.00010 0.00005 0.00015 1.91051 A10 1.89161 0.00008 -0.00001 0.00005 0.00004 1.89165 A11 1.87187 0.00002 -0.00003 0.00003 0.00000 1.87187 A12 1.95368 -0.00018 0.00006 -0.00016 -0.00010 1.95358 A13 1.87628 -0.00002 0.00013 -0.00003 0.00009 1.87638 A14 1.91428 0.00001 0.00038 -0.00020 0.00018 1.91446 A15 1.95330 0.00010 -0.00051 0.00030 -0.00020 1.95310 A16 2.09048 -0.00005 0.00008 -0.00006 0.00003 2.09050 A17 2.28292 0.00004 -0.00003 0.00002 -0.00000 2.28291 A18 1.90499 0.00001 0.00003 -0.00002 0.00001 1.90499 A19 1.81770 -0.00000 -0.00001 0.00001 -0.00000 1.81769 A20 2.15755 0.00000 0.00003 -0.00003 0.00000 2.15755 A21 1.99357 -0.00001 0.00000 -0.00000 0.00000 1.99357 A22 2.13165 0.00001 -0.00007 0.00005 -0.00002 2.13164 A23 1.81950 0.00002 0.00001 0.00000 0.00001 1.81950 A24 2.22008 0.00004 0.00011 0.00007 0.00018 2.22026 A25 2.22169 -0.00006 -0.00007 -0.00002 -0.00010 2.22160 A26 1.88899 -0.00002 -0.00003 0.00001 -0.00002 1.88897 A27 2.26761 0.00000 0.00000 -0.00002 -0.00002 2.26759 A28 2.12657 0.00001 0.00003 0.00000 0.00003 2.12660 A29 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-1.48894 D446 0.59995 -0.00002 0.01206 -0.00110 0.01097 0.61092 D447 2.71188 0.00001 0.01165 -0.00091 0.01074 2.72262 D448 1.62080 -0.00000 0.01085 0.00006 0.01091 1.63171 D449 -2.56242 -0.00001 0.01085 -0.00005 0.01080 -2.55162 D450 -0.45049 0.00002 0.01044 0.00014 0.01058 -0.43991 Item Value Threshold Converged? Maximum Force 0.000397 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.079252 0.010000 NO RMS Displacement 0.005025 0.006667 YES Predicted change in Energy=-3.453624D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 06:31:13 2025, MaxMem= 4026531840 cpu: 7.3 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.457153 6.370325 18.187820 2 1 0 21.893950 5.439463 18.187753 3 6 0 21.306286 6.939178 19.530062 4 1 0 20.239524 7.044423 19.752322 5 6 0 21.954187 5.984931 20.580273 6 1 0 23.046140 6.053190 20.483170 7 1 0 21.687577 6.364073 21.571055 8 6 0 21.518609 4.565457 20.389706 9 7 0 22.022988 3.826331 19.329221 10 6 0 21.347116 2.685179 19.378710 11 1 0 21.508813 1.864860 18.696287 12 7 0 20.440258 2.613208 20.402273 13 6 0 20.556646 3.822090 21.042514 14 1 0 19.953945 4.071484 21.901301 15 6 0 21.903085 8.344974 19.679726 16 8 0 21.641507 9.052569 20.645227 17 7 0 13.099770 3.041193 26.326107 18 1 0 13.588237 2.943230 27.209384 19 6 0 13.929670 2.843388 25.138998 20 1 0 14.236194 3.807897 24.721748 21 6 0 15.168282 2.007365 25.517441 22 1 0 14.849194 1.055690 25.955408 23 1 0 15.746818 1.774996 24.619355 24 16 0 16.294441 2.805203 26.725587 25 6 0 13.199648 2.112777 23.994557 26 8 0 13.510633 2.377313 22.830273 27 7 0 12.173681 3.581137 20.065028 28 1 0 12.900002 4.257648 20.258323 29 6 0 12.322179 2.757488 18.878889 30 1 0 11.490075 2.946809 18.192537 31 6 0 13.668306 3.032139 18.183999 32 1 0 14.489722 2.732186 18.841512 33 1 0 13.715208 2.425985 17.275703 34 16 0 13.896992 4.816222 17.782191 35 6 0 12.251919 1.246990 19.183874 36 8 0 11.758257 0.471507 18.356175 37 7 0 12.821726 0.848975 20.343727 38 1 0 13.075435 1.533524 21.058079 39 6 0 12.848239 -0.564538 20.724931 40 1 0 12.979978 -1.138781 19.803991 41 6 0 14.002867 -0.892280 21.688417 42 1 0 13.877711 -0.323830 22.613194 43 1 0 13.899468 -1.953243 21.951847 44 6 0 15.363879 -0.646725 21.114127 45 7 0 15.911058 -1.473136 20.149458 46 6 0 17.103901 -0.952968 19.924640 47 1 0 17.822499 -1.370296 19.235015 48 7 0 17.399649 0.158456 20.695788 49 6 0 16.271003 0.348666 21.441740 50 1 0 16.169445 1.166952 22.135840 51 6 0 11.466056 -0.885422 21.329816 52 8 0 11.220381 -0.836651 22.539963 53 26 0 19.018853 1.255233 20.650640 54 6 0 20.748919 -1.047181 18.815187 55 6 0 20.307131 0.032220 23.511345 56 6 0 17.259763 3.625824 22.447214 57 6 0 17.700991 2.543731 17.753847 58 7 0 20.261082 -0.182000 21.068946 59 6 0 20.903578 -1.045123 20.191374 60 6 0 21.753154 -1.985183 20.910390 61 6 0 21.616816 -1.680644 22.240279 62 6 0 20.694345 -0.561114 22.323455 63 6 0 22.263050 -2.359020 23.408602 64 6 0 22.607447 -3.039413 20.269791 65 6 0 24.038333 -2.561910 19.893040 66 6 0 25.118892 -2.803086 20.973461 67 8 0 26.246130 -2.293650 20.737738 68 8 0 24.852720 -3.505644 21.987303 69 7 0 18.815523 1.743753 22.613229 70 6 0 19.430925 1.108206 23.652048 71 6 0 19.056032 1.694308 24.919627 72 6 0 18.187968 2.722496 24.624367 73 6 0 18.047653 2.735213 23.173633 74 6 0 19.553269 1.225762 26.256834 75 6 0 17.501795 3.673382 25.560594 76 6 0 18.452726 4.495516 26.442894 77 7 0 17.732991 2.815581 20.184534 78 6 0 17.114527 3.660534 21.062183 79 6 0 16.272498 4.606731 20.360480 80 6 0 16.408226 4.320102 19.020313 81 6 0 17.320286 3.183020 18.942704 82 6 0 15.415450 5.635294 21.041115 83 6 0 15.774130 4.982960 17.831559 84 6 0 16.086814 6.481861 17.692087 85 7 0 19.177123 0.809900 18.667700 86 6 0 18.542686 1.453750 17.625798 87 6 0 18.906999 0.840338 16.356456 88 6 0 19.776853 -0.174984 16.646125 89 6 0 19.925815 -0.167610 18.101806 90 6 0 18.393155 1.275356 15.016339 91 6 0 20.462374 -1.153270 15.741241 92 6 0 19.876986 -2.594064 15.805650 93 6 0 20.968519 -3.689821 16.102482 94 8 0 21.883638 -3.347507 16.897051 95 8 0 20.767223 -4.787170 15.535440 96 1 0 17.302439 1.166746 14.943538 97 1 0 18.626048 2.328775 14.807473 98 1 0 18.835500 0.675058 14.215802 99 1 0 14.806553 5.171976 21.829378 100 1 0 16.017556 6.421989 21.516460 101 1 0 14.735479 6.119008 20.335980 102 1 0 19.659201 0.135457 26.281459 103 1 0 20.539378 1.648041 26.497263 104 1 0 18.862117 1.503640 27.057066 105 1 0 22.545175 -1.638602 24.186913 106 1 0 21.581439 -3.087357 23.873804 107 1 0 23.169378 -2.886883 23.085668 108 1 0 19.150020 -2.670958 16.625563 109 1 0 19.339752 -2.847881 14.886353 110 1 0 15.736929 7.051135 18.557842 111 1 0 17.167826 6.634811 17.600828 112 1 0 15.606222 6.893344 16.796307 113 1 0 19.053916 3.857401 27.096619 114 1 0 19.138967 5.058961 25.801584 115 1 0 17.896571 5.205189 27.066237 116 1 0 24.354038 -3.098930 18.989807 117 1 0 24.046800 -1.499513 19.624242 118 1 0 20.425573 -0.782678 14.709583 119 1 0 21.518692 -1.229221 16.021498 120 1 0 22.719801 -3.884104 20.955804 121 1 0 22.125349 -3.406217 19.356103 122 1 0 17.285683 2.929062 16.829159 123 1 0 16.698644 4.368514 23.003174 124 1 0 20.734338 -0.381063 24.417788 125 1 0 21.289392 -1.799312 18.237438 126 1 0 16.123710 4.492180 16.921129 127 1 0 16.890143 4.375598 24.989419 128 6 0 20.472448 6.572323 17.252964 129 8 0 19.642000 7.474378 17.340757 130 6 0 20.477945 5.575524 16.103049 131 1 0 21.489421 5.254359 15.834403 132 1 0 19.919168 4.681280 16.406866 133 1 0 19.983896 6.020149 15.236303 134 7 0 22.799594 8.703586 18.711782 135 1 0 22.817639 8.169036 17.854604 136 1 0 23.109817 9.664561 18.700595 137 6 0 12.046679 3.925101 26.301865 138 8 0 11.601639 4.393695 25.263322 139 6 0 11.452592 4.270460 27.661440 140 1 0 10.365063 4.170035 27.605275 141 1 0 11.830743 3.645183 28.476349 142 1 0 11.674095 5.319100 27.888754 143 7 0 12.337399 1.145703 24.360773 144 1 0 11.920509 0.508080 23.673030 145 1 0 12.116718 1.023327 25.337939 146 6 0 10.970931 3.679410 20.710450 147 8 0 10.014948 2.971008 20.405648 148 6 0 10.919084 4.698436 21.836317 149 1 0 11.283392 4.258889 22.770667 150 1 0 11.530242 5.582771 21.622885 151 1 0 9.880041 5.002173 21.981812 152 7 0 10.523809 -1.196772 20.400161 153 1 0 10.718328 -0.894860 19.444276 154 1 0 9.562105 -1.153315 20.715416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243514 0.0160326 0.0153240 Leave Link 202 at Tue Apr 1 06:31:13 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18657.8199721808 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 06:31:13 2025, MaxMem= 4026531840 cpu: 0.4 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74629 LenP2D= 215298. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1282 1292 1298 1304 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 06:31:16 2025, MaxMem= 4026531840 cpu: 61.8 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 06:31:16 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.001136 -0.002774 -0.000614 Rot= 1.000000 -0.000002 0.000008 -0.000045 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92690287040 Leave Link 401 at Tue Apr 1 06:31:27 2025, MaxMem= 4026531840 cpu: 186.7 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80070190664 DIIS: error= 9.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80070190664 IErMin= 1 ErrMin= 9.27D-04 ErrMax= 9.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=3.51D-03 OVMax= 3.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 E= -4819.80102375896 Delta-E= -0.000321852327 Rises=F Damp=F DIIS: error= 8.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80102375896 IErMin= 2 ErrMin= 8.96D-05 ErrMax= 8.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 1.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-01 0.108D+01 Coeff: -0.796D-01 0.108D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=2.35D-03 DE=-3.22D-04 OVMax= 8.08D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.41D-06 CP: 1.00D+00 1.08D+00 E= -4819.80093537542 Delta-E= 0.000088383546 Rises=F Damp=F DIIS: error= 3.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80102375896 IErMin= 2 ErrMin= 8.96D-05 ErrMax= 3.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 2.31D-06 IDIUse=3 WtCom= 3.37D-01 WtEn= 6.63D-01 Coeff-Com: -0.777D-01 0.101D+01 0.676D-01 Coeff-En: 0.000D+00 0.954D+00 0.461D-01 Coeff: -0.262D-01 0.973D+00 0.534D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.92D-06 MaxDP=2.94D-03 DE= 8.84D-05 OVMax= 9.79D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.09D-06 CP: 1.00D+00 1.09D+00 -1.74D-03 E= -4819.80101907247 Delta-E= -0.000083697050 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80102375896 IErMin= 2 ErrMin= 8.96D-05 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.31D-06 IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.616D-01 0.736D+00 0.918D-01 0.234D+00 Coeff-En: 0.000D+00 0.598D+00 0.803D-01 0.322D+00 Coeff: -0.294D-01 0.664D+00 0.857D-01 0.280D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.04D-06 MaxDP=1.40D-03 DE=-8.37D-05 OVMax= 8.08D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.81D-06 CP: 1.00D+00 1.10D+00 1.33D-01 -1.05D+00 E= -4819.80099914818 Delta-E= 0.000019924290 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80102375896 IErMin= 2 ErrMin= 8.96D-05 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 2.31D-06 IDIUse=3 WtCom= 4.23D-01 WtEn= 5.77D-01 EnCoef did 6 forward-backward iterations Coeff-Com: -0.461D-01 0.524D+00 0.645D-01 0.328D+00 0.130D+00 Coeff-En: 0.000D+00 0.000D+00 0.317D-01 0.660D+00 0.308D+00 Coeff: -0.195D-01 0.221D+00 0.456D-01 0.520D+00 0.233D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.46D-06 MaxDP=1.34D-03 DE= 1.99D-05 OVMax= 7.87D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 1.00D+00 1.11D+00 2.44D-01 4.63D-01 -3.51D-01 E= -4819.80101434684 Delta-E= -0.000015198657 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80102375896 IErMin= 2 ErrMin= 8.96D-05 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 2.31D-06 IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.273D-01 0.286D+00 0.969D-02 0.400D+00 0.199D+00 0.133D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.538D+00 0.270D+00 0.192D+00 Coeff: -0.127D-01 0.133D+00 0.450D-02 0.474D+00 0.237D+00 0.165D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=8.89D-04 DE=-1.52D-05 OVMax= 3.53D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.32D-07 CP: 1.00D+00 1.11D+00 1.27D-01 8.00D-02 2.19D-01 CP: 1.90D-01 E= -4819.80102724822 Delta-E= -0.000012901390 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80102724822 IErMin= 7 ErrMin= 2.94D-05 ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-07 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.910D-01-0.851D-02 0.353D+00 0.166D+00 0.155D+00 Coeff-Com: 0.254D+00 Coeff: -0.107D-01 0.910D-01-0.851D-02 0.353D+00 0.166D+00 0.155D+00 Coeff: 0.254D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.90D-04 DE=-1.29D-05 OVMax= 1.22D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 1.00D+00 1.11D+00 6.39D-02 3.00D-01 1.82D-01 CP: 2.61D-01 3.82D-01 E= -4819.80102816283 Delta-E= -0.000000914610 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80102816283 IErMin= 8 ErrMin= 6.80D-06 ErrMax= 6.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 8.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-02 0.187D-01-0.268D-02 0.193D+00 0.900D-01 0.934D-01 Coeff-Com: 0.193D+00 0.418D+00 Coeff: -0.331D-02 0.187D-01-0.268D-02 0.193D+00 0.900D-01 0.934D-01 Coeff: 0.193D+00 0.418D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=5.58D-05 DE=-9.15D-07 OVMax= 2.78D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.11D+00 8.16D-02 2.59D-01 1.96D-01 CP: 2.85D-01 4.51D-01 6.66D-01 E= -4819.80102820372 Delta-E= -0.000000040887 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80102820372 IErMin= 9 ErrMin= 4.28D-06 ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 4.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-04-0.899D-02 0.126D-02 0.728D-01 0.286D-01 0.391D-01 Coeff-Com: 0.982D-01 0.364D+00 0.405D+00 Coeff: 0.576D-04-0.899D-02 0.126D-02 0.728D-01 0.286D-01 0.391D-01 Coeff: 0.982D-01 0.364D+00 0.405D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=2.60D-05 DE=-4.09D-08 OVMax= 1.20D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 9.60D-08 CP: 1.00D+00 1.11D+00 8.10D-02 2.78D-01 1.90D-01 CP: 2.99D-01 5.07D-01 9.28D-01 7.75D-01 E= -4819.80102821810 Delta-E= -0.000000014381 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80102821810 IErMin=10 ErrMin= 2.23D-06 ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.603D-03-0.942D-02 0.277D-02 0.165D-01 0.156D-02 0.101D-01 Coeff-Com: 0.312D-01 0.174D+00 0.296D+00 0.476D+00 Coeff: 0.603D-03-0.942D-02 0.277D-02 0.165D-01 0.156D-02 0.101D-01 Coeff: 0.312D-01 0.174D+00 0.296D+00 0.476D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.78D-08 MaxDP=1.64D-05 DE=-1.44D-08 OVMax= 7.75D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.66D-08 CP: 1.00D+00 1.11D+00 8.18D-02 2.77D-01 1.90D-01 CP: 3.11D-01 5.36D-01 1.05D+00 1.02D+00 1.13D+00 E= -4819.80102822195 Delta-E= -0.000000003845 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80102822195 IErMin=11 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.485D-02 0.287D-02-0.519D-02-0.777D-02-0.253D-02 Coeff-Com: -0.279D-02 0.379D-01 0.141D+00 0.319D+00 0.522D+00 Coeff: 0.438D-03-0.485D-02 0.287D-02-0.519D-02-0.777D-02-0.253D-02 Coeff: -0.279D-02 0.379D-01 0.141D+00 0.319D+00 0.522D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=1.61D-05 DE=-3.85D-09 OVMax= 7.50D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.11D+00 8.08D-02 2.79D-01 1.89D-01 CP: 3.23D-01 5.63D-01 1.16D+00 1.19D+00 1.46D+00 CP: 9.02D-01 E= -4819.80102822284 Delta-E= -0.000000000891 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80102822284 IErMin=12 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-10 BMatP= 6.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-05 0.212D-02 0.281D-02-0.173D-01-0.109D-01-0.107D-01 Coeff-Com: -0.261D-01-0.885D-01-0.439D-01-0.530D-01 0.500D+00 0.745D+00 Coeff: -0.559D-05 0.212D-02 0.281D-02-0.173D-01-0.109D-01-0.107D-01 Coeff: -0.261D-01-0.885D-01-0.439D-01-0.530D-01 0.500D+00 0.745D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.44D-05 DE=-8.91D-10 OVMax= 1.15D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.11D+00 8.19D-02 2.77D-01 1.91D-01 CP: 3.39D-01 6.08D-01 1.33D+00 1.46D+00 1.92D+00 CP: 1.52D+00 9.31D-01 E= -4819.80102822385 Delta-E= -0.000000001008 Rises=F Damp=F DIIS: error= 8.73D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80102822385 IErMin=13 ErrMin= 8.73D-07 ErrMax= 8.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 5.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03 0.488D-02 0.192D-02-0.151D-01-0.827D-02-0.100D-01 Coeff-Com: -0.261D-01-0.116D+00-0.115D+00-0.248D+00 0.219D+00 0.774D+00 Coeff-Com: 0.539D+00 Coeff: -0.240D-03 0.488D-02 0.192D-02-0.151D-01-0.827D-02-0.100D-01 Coeff: -0.261D-01-0.116D+00-0.115D+00-0.248D+00 0.219D+00 0.774D+00 Coeff: 0.539D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.11D-08 MaxDP=1.90D-05 DE=-1.01D-09 OVMax= 8.99D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.11D+00 8.21D-02 2.78D-01 1.91D-01 CP: 3.52D-01 6.40D-01 1.47D+00 1.68D+00 2.28D+00 CP: 1.89D+00 1.51D+00 6.87D-01 E= -4819.80102822505 Delta-E= -0.000000001204 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80102822505 IErMin=14 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.333D-02 0.101D-02-0.626D-02-0.355D-02-0.469D-02 Coeff-Com: -0.121D-01-0.642D-01-0.712D-01-0.185D+00 0.172D-01 0.402D+00 Coeff-Com: 0.448D+00 0.477D+00 Coeff: -0.199D-03 0.333D-02 0.101D-02-0.626D-02-0.355D-02-0.469D-02 Coeff: -0.121D-01-0.642D-01-0.712D-01-0.185D+00 0.172D-01 0.402D+00 Coeff: 0.448D+00 0.477D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=7.19D-06 DE=-1.20D-09 OVMax= 3.46D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 5.21D-09 CP: 1.00D+00 1.11D+00 8.26D-02 2.78D-01 1.91D-01 CP: 3.57D-01 6.53D-01 1.51D+00 1.75D+00 2.43D+00 CP: 2.02D+00 1.69D+00 1.03D+00 7.90D-01 E= -4819.80102822468 Delta-E= 0.000000000371 Rises=F Damp=F DIIS: error= 7.69D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4819.80102822505 IErMin=15 ErrMin= 7.69D-08 ErrMax= 7.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-12 BMatP= 5.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-04 0.121D-02 0.234D-03-0.967D-03-0.693D-03-0.119D-02 Coeff-Com: -0.258D-02-0.195D-01-0.221D-01-0.771D-01-0.434D-01 0.929D-01 Coeff-Com: 0.182D+00 0.336D+00 0.556D+00 Coeff: -0.828D-04 0.121D-02 0.234D-03-0.967D-03-0.693D-03-0.119D-02 Coeff: -0.258D-02-0.195D-01-0.221D-01-0.771D-01-0.434D-01 0.929D-01 Coeff: 0.182D+00 0.336D+00 0.556D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=3.52D-06 DE= 3.71D-10 OVMax= 1.66D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.81D-09 CP: 1.00D+00 1.11D+00 8.27D-02 2.78D-01 1.91D-01 CP: 3.59D-01 6.59D-01 1.54D+00 1.79D+00 2.50D+00 CP: 2.11D+00 1.80D+00 1.12D+00 1.10D+00 9.64D-01 E= -4819.80102822293 Delta-E= 0.000000001754 Rises=F Damp=F DIIS: error= 7.53D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4819.80102822505 IErMin=16 ErrMin= 7.53D-08 ErrMax= 7.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-12 BMatP= 9.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-05-0.172D-03-0.198D-03 0.145D-02 0.563D-03 0.546D-03 Coeff-Com: 0.216D-02 0.574D-02 0.839D-02-0.200D-03-0.384D-01-0.638D-01 Coeff-Com: -0.475D-02 0.106D+00 0.449D+00 0.533D+00 Coeff: 0.110D-05-0.172D-03-0.198D-03 0.145D-02 0.563D-03 0.546D-03 Coeff: 0.216D-02 0.574D-02 0.839D-02-0.200D-03-0.384D-01-0.638D-01 Coeff: -0.475D-02 0.106D+00 0.449D+00 0.533D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.87D-09 MaxDP=1.44D-06 DE= 1.75D-09 OVMax= 6.84D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.81D-09 CP: 1.00D+00 1.11D+00 8.28D-02 2.78D-01 1.91D-01 CP: 3.60D-01 6.62D-01 1.55D+00 1.81D+00 2.53D+00 CP: 2.13D+00 1.87D+00 1.21D+00 1.23D+00 1.32D+00 CP: 9.99D-01 E= -4819.80102822415 Delta-E= -0.000000001222 Rises=F Damp=F DIIS: error= 9.40D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -4819.80102822505 IErMin=16 ErrMin= 7.53D-08 ErrMax= 9.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-12 BMatP= 7.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-04-0.443D-03-0.283D-03 0.137D-02 0.504D-03 0.672D-03 Coeff-Com: 0.215D-02 0.864D-02 0.125D-01 0.189D-01-0.132D-01-0.694D-01 Coeff-Com: -0.467D-01-0.177D-01 0.176D+00 0.373D+00 0.555D+00 Coeff: 0.227D-04-0.443D-03-0.283D-03 0.137D-02 0.504D-03 0.672D-03 Coeff: 0.215D-02 0.864D-02 0.125D-01 0.189D-01-0.132D-01-0.694D-01 Coeff: -0.467D-01-0.177D-01 0.176D+00 0.373D+00 0.555D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.92D-09 MaxDP=8.21D-07 DE=-1.22D-09 OVMax= 1.71D-06 SCF Done: E(RB3LYP) = -4819.80102822 A.U. after 17 cycles NFock= 17 Conv=0.29D-08 -V/T= 2.0168 KE= 4.740362725718D+03 PE=-4.868384926053D+04 EE= 2.046586553440D+04 Leave Link 502 at Tue Apr 1 06:37:55 2025, MaxMem= 4026531840 cpu: 6979.0 elap: 388.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 06:37:56 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74629 LenP2D= 215298. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 06:37:56 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 06:37:56 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 06:39:15 2025, MaxMem= 4026531840 cpu: 1404.9 elap: 78.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61980593D+01 1.78697069D+00-7.27710649D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000095803 -0.000019915 -0.000118688 2 1 -0.000057142 0.000004436 0.000031471 3 6 0.000067433 -0.000001448 0.000167351 4 1 -0.000005007 -0.000011785 -0.000005897 5 6 -0.000095545 0.000059711 -0.000068963 6 1 0.000013156 -0.000013052 -0.000001949 7 1 0.000015366 0.000025017 0.000004504 8 6 0.000036463 0.000021767 0.000030239 9 7 0.000020636 -0.000018025 -0.000034150 10 6 0.000041405 0.000002689 0.000023250 11 1 -0.000007894 0.000011721 -0.000012443 12 7 -0.000130564 0.000030487 -0.000146215 13 6 -0.000002865 -0.000007816 0.000016539 14 1 0.000021833 -0.000009399 0.000025593 15 6 0.000123968 -0.000045174 -0.000183152 16 8 -0.000028088 0.000012746 0.000085232 17 7 -0.000000418 -0.000057854 -0.000003135 18 1 0.000021140 0.000000185 0.000011797 19 6 0.000074507 0.000018766 0.000051232 20 1 -0.000021866 -0.000002623 -0.000012938 21 6 -0.000097195 0.000005481 -0.000036448 22 1 0.000015749 -0.000000740 0.000005791 23 1 -0.000000603 0.000003668 -0.000000812 24 16 0.000056727 0.000018330 -0.000009340 25 6 -0.000027133 0.000013498 0.000013753 26 8 0.000019710 -0.000008843 0.000019250 27 7 -0.000067418 0.000111388 -0.000046077 28 1 0.000023516 -0.000046734 0.000049821 29 6 0.000058549 -0.000021791 -0.000066552 30 1 -0.000004953 0.000000737 0.000015906 31 6 -0.000008135 0.000032323 0.000013978 32 1 -0.000005931 -0.000025339 0.000004468 33 1 0.000007095 -0.000009033 -0.000001621 34 16 -0.000009116 -0.000002479 0.000030855 35 6 -0.000116529 -0.000070480 -0.000181938 36 8 0.000062108 0.000057554 0.000082147 37 7 0.000050172 -0.000091080 0.000059484 38 1 -0.000023466 -0.000021611 0.000033957 39 6 0.000037369 0.000076992 -0.000050780 40 1 -0.000012505 -0.000003887 0.000006048 41 6 -0.000006376 -0.000051011 0.000001802 42 1 -0.000016821 0.000014479 0.000006711 43 1 0.000019461 0.000000370 -0.000003998 44 6 -0.000045133 0.000072615 -0.000000110 45 7 0.000026774 -0.000042736 0.000000383 46 6 -0.000039574 0.000009230 -0.000060970 47 1 0.000003065 0.000003106 0.000002343 48 7 -0.000001961 0.000001163 0.000177658 49 6 0.000050229 -0.000017231 -0.000011242 50 1 0.000023059 -0.000020667 0.000005012 51 6 -0.000034474 0.000086465 -0.000040054 52 8 -0.000011211 -0.000071306 0.000001484 53 26 0.000066881 0.000012235 -0.000052922 54 6 0.000044076 -0.000040400 0.000107894 55 6 -0.000035705 0.000048148 0.000055393 56 6 -0.000014729 0.000001481 -0.000038609 57 6 0.000031700 -0.000058078 -0.000028840 58 7 0.000003497 0.000010946 0.000142079 59 6 0.000035317 0.000021033 -0.000155906 60 6 0.000091840 -0.000041146 0.000119674 61 6 -0.000050835 -0.000003518 -0.000033465 62 6 -0.000014772 -0.000030207 -0.000125825 63 6 0.000007625 -0.000015456 -0.000007500 64 6 0.000019307 0.000071889 -0.000038820 65 6 -0.000055940 0.000026388 -0.000038888 66 6 0.000036901 -0.000075872 0.000147248 67 8 -0.000032593 -0.000007072 -0.000007173 68 8 0.000031765 0.000048906 -0.000095929 69 7 -0.000114574 0.000079290 -0.000006664 70 6 0.000030386 -0.000070895 0.000006175 71 6 0.000004031 0.000010651 -0.000009996 72 6 -0.000014118 -0.000008629 0.000005025 73 6 0.000092979 -0.000029532 -0.000028833 74 6 -0.000004777 0.000004257 0.000012198 75 6 -0.000040768 -0.000017142 0.000033868 76 6 0.000035888 -0.000015989 0.000015880 77 7 -0.000022236 -0.000069990 -0.000081313 78 6 0.000047075 0.000032444 0.000047662 79 6 -0.000063415 -0.000039994 -0.000009340 80 6 0.000059222 0.000056364 0.000005193 81 6 -0.000021614 -0.000043793 0.000076979 82 6 0.000025397 0.000042878 -0.000023146 83 6 0.000000248 0.000010568 -0.000013564 84 6 0.000003806 0.000013838 -0.000020777 85 7 0.000086583 -0.000087662 0.000055309 86 6 -0.000041868 0.000100132 -0.000099196 87 6 -0.000037103 -0.000029829 0.000041872 88 6 -0.000066451 0.000069643 -0.000124291 89 6 -0.000043917 0.000053168 0.000016973 90 6 0.000008902 0.000000695 0.000012862 91 6 -0.000001129 -0.000067900 0.000058569 92 6 0.000038399 0.000247437 -0.000126816 93 6 0.000241287 -0.000361800 0.000116188 94 8 -0.000071106 0.000229958 0.000041212 95 8 -0.000178725 0.000105098 -0.000092115 96 1 -0.000001136 -0.000001277 -0.000010035 97 1 -0.000003673 -0.000001199 0.000007798 98 1 0.000007865 -0.000008391 0.000000006 99 1 -0.000007270 0.000016316 0.000013254 100 1 0.000002059 -0.000013819 -0.000003832 101 1 -0.000018106 -0.000029727 0.000012482 102 1 -0.000005646 -0.000000985 0.000000543 103 1 0.000002711 -0.000006301 -0.000003813 104 1 0.000005785 0.000000672 -0.000003881 105 1 0.000005311 0.000004828 -0.000018141 106 1 -0.000016876 0.000002914 0.000029401 107 1 -0.000008798 0.000019113 -0.000004285 108 1 0.000002283 -0.000065292 0.000034542 109 1 -0.000004584 -0.000025885 0.000032454 110 1 0.000006186 0.000013439 -0.000006867 111 1 0.000014358 -0.000018682 0.000020530 112 1 -0.000016436 -0.000000044 -0.000001034 113 1 -0.000007694 0.000009138 0.000000229 114 1 -0.000017654 -0.000002556 -0.000009962 115 1 -0.000002149 0.000004261 0.000003321 116 1 0.000017229 -0.000038427 -0.000016882 117 1 -0.000033105 -0.000004101 0.000002506 118 1 0.000008443 0.000000673 -0.000011039 119 1 -0.000008077 -0.000049338 -0.000002153 120 1 -0.000004767 0.000001102 0.000007684 121 1 0.000014511 -0.000015601 -0.000005784 122 1 0.000004595 0.000003183 0.000003069 123 1 -0.000002523 0.000008005 0.000009202 124 1 -0.000013966 -0.000012535 0.000002784 125 1 -0.000005204 0.000009087 0.000017413 126 1 0.000005871 0.000004506 -0.000001364 127 1 0.000000648 -0.000001949 -0.000025138 128 6 0.000151942 -0.000146028 0.000147574 129 8 -0.000057128 0.000103719 -0.000031841 130 6 -0.000035205 -0.000034584 -0.000026458 131 1 0.000018840 0.000021392 -0.000003215 132 1 0.000011537 0.000004680 0.000005354 133 1 -0.000006325 0.000011037 -0.000002458 134 7 -0.000180789 0.000061727 -0.000003133 135 1 0.000059963 -0.000029892 0.000035344 136 1 0.000027606 -0.000024128 0.000021056 137 6 -0.000050770 0.000103207 -0.000042720 138 8 0.000004456 -0.000064619 0.000004224 139 6 -0.000057926 0.000036396 -0.000005167 140 1 0.000014721 0.000001585 -0.000010409 141 1 0.000011932 -0.000027386 -0.000012422 142 1 0.000043710 -0.000015697 0.000037673 143 7 -0.000032783 0.000056082 0.000057839 144 1 0.000031912 -0.000007177 -0.000057549 145 1 0.000023205 -0.000005993 0.000009056 146 6 0.000039021 -0.000044368 0.000079984 147 8 -0.000004412 0.000009900 -0.000008360 148 6 -0.000009377 0.000058487 -0.000107047 149 1 0.000012118 -0.000024705 0.000023167 150 1 0.000002038 -0.000022328 0.000031979 151 1 -0.000001329 -0.000008323 0.000007387 152 7 0.000058427 -0.000005166 0.000024253 153 1 -0.000024595 0.000005312 0.000038653 154 1 -0.000003480 0.000000330 -0.000024689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361800 RMS 0.000054722 Leave Link 716 at Tue Apr 1 06:39:15 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369188 RMS 0.000037769 Search for a local minimum. Step number 44 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37769D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 DE= -4.16D-06 DEPred=-3.45D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.26D-02 DXNew= 1.1382D+00 2.4766D-01 Trust test= 1.20D+00 RLast= 8.26D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 1 ITU= 1 -1 -1 0 Eigenvalues --- 0.00017 0.00053 0.00086 0.00199 0.00251 Eigenvalues --- 0.00266 0.00279 0.00314 0.00319 0.00340 Eigenvalues --- 0.00406 0.00448 0.00479 0.00495 0.00529 Eigenvalues --- 0.00571 0.00593 0.00661 0.00712 0.00728 Eigenvalues --- 0.00770 0.00783 0.00791 0.00814 0.00875 Eigenvalues --- 0.00943 0.00980 0.00993 0.01026 0.01104 Eigenvalues --- 0.01157 0.01218 0.01254 0.01279 0.01299 Eigenvalues --- 0.01330 0.01344 0.01368 0.01394 0.01421 Eigenvalues --- 0.01427 0.01434 0.01471 0.01492 0.01511 Eigenvalues --- 0.01520 0.01580 0.01592 0.01604 0.01645 Eigenvalues --- 0.01681 0.01708 0.01768 0.01780 0.01820 Eigenvalues --- 0.01837 0.01872 0.01902 0.01907 0.01935 Eigenvalues --- 0.01950 0.01958 0.01973 0.01983 0.02003 Eigenvalues --- 0.02015 0.02042 0.02055 0.02073 0.02093 Eigenvalues --- 0.02103 0.02110 0.02125 0.02149 0.02171 Eigenvalues --- 0.02185 0.02197 0.02206 0.02220 0.02235 Eigenvalues --- 0.02331 0.02350 0.02384 0.02440 0.02532 Eigenvalues --- 0.02591 0.02600 0.02731 0.02838 0.02880 Eigenvalues --- 0.03022 0.03159 0.03177 0.03348 0.03414 Eigenvalues --- 0.03652 0.03882 0.03900 0.03972 0.04143 Eigenvalues --- 0.04207 0.04465 0.04474 0.04591 0.04642 Eigenvalues --- 0.04754 0.04779 0.04845 0.04991 0.05019 Eigenvalues --- 0.05072 0.05142 0.05195 0.05346 0.05365 Eigenvalues --- 0.05418 0.05423 0.05439 0.05458 0.05516 Eigenvalues --- 0.05605 0.05653 0.05655 0.05738 0.05759 Eigenvalues --- 0.05846 0.05967 0.06000 0.06062 0.06211 Eigenvalues --- 0.06276 0.06412 0.06681 0.06710 0.06852 Eigenvalues --- 0.06939 0.06957 0.06982 0.07084 0.07099 Eigenvalues --- 0.07110 0.07173 0.07194 0.07202 0.07206 Eigenvalues --- 0.07258 0.07272 0.07380 0.07386 0.07481 Eigenvalues --- 0.07581 0.07653 0.08017 0.08575 0.09229 Eigenvalues --- 0.09390 0.09506 0.09555 0.09599 0.09660 Eigenvalues --- 0.09770 0.10035 0.10596 0.11218 0.11297 Eigenvalues --- 0.11517 0.11713 0.12104 0.12401 0.12983 Eigenvalues --- 0.13040 0.13052 0.13306 0.13371 0.13500 Eigenvalues --- 0.14005 0.14224 0.14517 0.14598 0.15312 Eigenvalues --- 0.15592 0.15724 0.15751 0.15852 0.15887 Eigenvalues --- 0.15901 0.15944 0.15966 0.15977 0.15985 Eigenvalues --- 0.15988 0.15992 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16011 0.16016 0.16021 0.16027 0.16034 Eigenvalues --- 0.16043 0.16057 0.16073 0.16087 0.16138 Eigenvalues --- 0.16163 0.16226 0.16324 0.16527 0.16901 Eigenvalues --- 0.17183 0.17284 0.17565 0.17765 0.18188 Eigenvalues --- 0.18384 0.18877 0.19041 0.19223 0.19413 Eigenvalues --- 0.19522 0.19959 0.20147 0.20219 0.20756 Eigenvalues --- 0.21053 0.21216 0.21597 0.21859 0.22005 Eigenvalues --- 0.22046 0.22397 0.22682 0.22770 0.22861 Eigenvalues --- 0.23016 0.23202 0.23298 0.23338 0.23491 Eigenvalues --- 0.23690 0.23738 0.23781 0.23813 0.23852 Eigenvalues --- 0.23898 0.23948 0.24158 0.24303 0.24468 Eigenvalues --- 0.24537 0.24636 0.24736 0.24754 0.24822 Eigenvalues --- 0.24890 0.24908 0.24920 0.24959 0.24962 Eigenvalues --- 0.24973 0.24983 0.24988 0.24998 0.25002 Eigenvalues --- 0.25009 0.25016 0.25025 0.25082 0.25108 Eigenvalues --- 0.25134 0.25170 0.25437 0.25637 0.25822 Eigenvalues --- 0.25971 0.26263 0.26356 0.26518 0.26754 Eigenvalues --- 0.27342 0.27595 0.27880 0.27966 0.28363 Eigenvalues --- 0.28505 0.28662 0.28738 0.28916 0.29155 Eigenvalues --- 0.29697 0.30284 0.30404 0.30545 0.30586 Eigenvalues --- 0.30825 0.31351 0.31492 0.32078 0.32332 Eigenvalues --- 0.32359 0.32447 0.32491 0.32554 0.32782 Eigenvalues --- 0.32969 0.33107 0.33233 0.33414 0.33872 Eigenvalues --- 0.33878 0.33908 0.33925 0.33934 0.33948 Eigenvalues --- 0.33975 0.33981 0.33987 0.34016 0.34043 Eigenvalues --- 0.34063 0.34114 0.34127 0.34139 0.34179 Eigenvalues --- 0.34184 0.34190 0.34194 0.34208 0.34215 Eigenvalues --- 0.34225 0.34238 0.34269 0.34279 0.34290 Eigenvalues --- 0.34317 0.34321 0.34332 0.34376 0.34391 Eigenvalues --- 0.34402 0.34413 0.34428 0.34446 0.34464 Eigenvalues --- 0.34466 0.34471 0.34483 0.34498 0.34510 Eigenvalues --- 0.34513 0.34528 0.34544 0.34576 0.34594 Eigenvalues --- 0.34621 0.34635 0.34737 0.34888 0.34972 Eigenvalues --- 0.35230 0.35516 0.35603 0.35653 0.35750 Eigenvalues --- 0.35767 0.36078 0.36117 0.36128 0.36278 Eigenvalues --- 0.36369 0.36517 0.36719 0.37513 0.37756 Eigenvalues --- 0.38766 0.38816 0.38843 0.39529 0.39720 Eigenvalues --- 0.40120 0.40618 0.41859 0.42238 0.42501 Eigenvalues --- 0.42953 0.43291 0.43957 0.44678 0.44769 Eigenvalues --- 0.45094 0.45227 0.45272 0.45355 0.45457 Eigenvalues --- 0.45637 0.45939 0.45960 0.46037 0.46072 Eigenvalues --- 0.46189 0.46553 0.47174 0.47463 0.47901 Eigenvalues --- 0.48426 0.48492 0.48674 0.48953 0.49090 Eigenvalues --- 0.49317 0.50206 0.50581 0.50853 0.51392 Eigenvalues --- 0.51540 0.51648 0.52393 0.52783 0.53309 Eigenvalues --- 0.53756 0.54267 0.56604 0.59094 0.61547 Eigenvalues --- 0.62012 0.63173 0.76693 0.79733 0.81147 Eigenvalues --- 0.81908 0.90474 0.91093 0.91687 0.92284 Eigenvalues --- 0.93178 0.93597 0.93833 1.03181 1.45438 Eigenvalues --- 4.21968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.03798040D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.16D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2742166286D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.48D-07 Info= 0 Equed=N FErr= 1.77D-10 BErr= 9.57D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.67D-07 Info= 0 Equed=N FErr= 1.58D-10 BErr= 5.65D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.21D-07 Info= 0 Equed=N FErr= 1.31D-10 BErr= 6.41D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.44D-07 Info= 0 Equed=N FErr= 1.01D-10 BErr= 7.97D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.74D-06 Info= 0 Equed=N FErr= 1.72D-11 BErr= 7.22D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12759 0.30663 0.23422 -1.40069 0.61183 RFO-DIIS coefs: 0.12042 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00313882 RMS(Int)= 0.00002080 Iteration 2 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000155 ITry= 1 IFail=0 DXMaxC= 4.68D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94311 -0.00003 0.00018 -0.00004 0.00014 1.94325 R2 2.76957 0.00001 0.00006 0.00006 0.00012 2.76970 R3 2.59409 -0.00013 0.00023 -0.00017 0.00006 2.59416 R4 2.06876 0.00000 0.00000 0.00000 0.00001 2.06877 R5 2.94780 -0.00013 0.00020 -0.00016 0.00004 2.94784 R6 2.89987 -0.00003 0.00001 -0.00006 -0.00005 2.89982 R7 2.07565 0.00001 -0.00008 0.00004 -0.00004 2.07560 R8 2.06705 0.00001 0.00003 -0.00001 0.00002 2.06707 R9 2.82888 -0.00004 0.00002 0.00000 0.00002 2.82890 R10 2.62211 0.00005 0.00003 0.00002 0.00005 2.62217 R11 2.60764 -0.00003 -0.00003 -0.00001 -0.00003 2.60760 R12 2.50806 -0.00001 -0.00003 0.00001 -0.00002 2.50804 R13 2.03948 -0.00000 -0.00001 -0.00001 -0.00001 2.03946 R14 2.58779 0.00001 -0.00004 -0.00001 -0.00005 2.58774 R15 2.59440 0.00001 0.00003 0.00003 0.00006 2.59446 R16 3.74441 -0.00005 0.00002 -0.00005 -0.00004 3.74438 R17 2.03789 0.00001 -0.00000 -0.00001 -0.00001 2.03788 R18 2.31544 0.00008 -0.00005 0.00005 -0.00000 2.31544 R19 2.58364 -0.00010 0.00022 -0.00018 0.00005 2.58369 R20 1.91635 0.00002 0.00002 0.00002 0.00005 1.91640 R21 2.76255 -0.00001 0.00013 -0.00004 0.00009 2.76264 R22 2.59855 0.00005 0.00004 0.00010 0.00014 2.59869 R23 2.06865 -0.00000 0.00001 0.00000 0.00001 2.06866 R24 2.91307 -0.00004 -0.00006 -0.00003 -0.00009 2.91298 R25 2.91316 -0.00006 -0.00018 0.00007 -0.00011 2.91306 R26 2.06950 -0.00000 -0.00001 0.00000 -0.00000 2.06950 R27 2.06600 -0.00000 0.00002 -0.00001 0.00001 2.06600 R28 3.46619 -0.00003 -0.00016 0.00013 -0.00003 3.46616 R29 3.56986 -0.00004 0.00001 -0.00011 -0.00009 3.56976 R30 2.33153 -0.00002 -0.00003 0.00004 0.00001 2.33154 R31 2.54435 -0.00004 0.00001 -0.00003 -0.00001 2.54434 R32 1.91093 -0.00000 0.00003 -0.00001 0.00002 1.91095 R33 2.74328 0.00004 -0.00003 0.00005 0.00002 2.74330 R34 2.58612 -0.00002 0.00006 -0.00006 -0.00000 2.58612 R35 2.06950 -0.00001 0.00003 -0.00001 0.00001 2.06952 R36 2.90942 -0.00002 0.00013 -0.00011 0.00002 2.90944 R37 2.91506 0.00004 -0.00008 0.00003 -0.00005 2.91500 R38 2.06752 0.00001 -0.00008 0.00003 -0.00005 2.06747 R39 2.06545 0.00001 0.00001 0.00000 0.00001 2.06546 R40 3.48279 0.00003 0.00005 -0.00004 0.00001 3.48280 R41 3.56246 -0.00000 0.00011 -0.00005 0.00006 3.56252 R42 2.33759 -0.00012 0.00004 -0.00006 -0.00002 2.33757 R43 2.55522 0.00011 -0.00009 0.00010 0.00001 2.55524 R44 1.93018 0.00000 -0.00002 0.00002 -0.00001 1.93018 R45 2.76704 -0.00008 0.00017 -0.00013 0.00004 2.76708 R46 2.06598 -0.00000 0.00005 -0.00003 0.00002 2.06600 R47 2.90851 0.00003 -0.00007 -0.00001 -0.00008 2.90843 R48 2.91489 0.00001 0.00009 -0.00005 0.00004 2.91493 R49 2.06492 0.00002 -0.00007 0.00006 -0.00001 2.06491 R50 2.07503 -0.00000 0.00006 -0.00002 0.00003 2.07506 R51 2.82983 -0.00002 0.00010 -0.00005 0.00005 2.82988 R52 2.61367 0.00001 0.00004 0.00003 0.00008 2.61374 R53 2.61917 0.00005 -0.00010 0.00001 -0.00009 2.61908 R54 2.49558 -0.00005 -0.00003 -0.00001 -0.00004 2.49554 R55 2.04067 -0.00000 0.00003 -0.00000 0.00002 2.04069 R56 2.61671 0.00002 -0.00015 0.00005 -0.00010 2.61661 R57 2.58172 -0.00004 0.00033 -0.00010 0.00023 2.58195 R58 3.69671 -0.00000 0.00008 -0.00010 -0.00002 3.69669 R59 2.03677 -0.00001 0.00001 -0.00001 -0.00001 2.03677 R60 2.33532 0.00000 -0.00002 0.00001 -0.00001 2.33531 R61 2.56963 -0.00005 0.00011 -0.00005 0.00006 2.56969 R62 3.67587 0.00002 -0.00058 0.00005 -0.00053 3.67534 R63 3.84119 0.00002 -0.00013 0.00006 -0.00006 3.84113 R64 3.92107 -0.00004 0.00087 -0.00017 0.00070 3.92177 R65 3.85218 -0.00001 0.00011 -0.00006 0.00005 3.85223 R66 2.61699 -0.00008 0.00001 -0.00011 -0.00010 2.61689 R67 2.64566 0.00008 0.00009 0.00008 0.00016 2.64582 R68 2.06284 -0.00002 -0.00002 -0.00005 -0.00007 2.06277 R69 2.61375 0.00004 -0.00004 0.00008 0.00004 2.61378 R70 2.63566 -0.00004 -0.00002 -0.00005 -0.00007 2.63559 R71 2.04837 0.00000 0.00001 -0.00000 0.00000 2.04837 R72 2.63320 0.00002 0.00011 0.00000 0.00011 2.63331 R73 2.63250 -0.00001 0.00002 -0.00008 -0.00006 2.63243 R74 2.04888 0.00001 -0.00001 0.00001 -0.00000 2.04888 R75 2.65034 0.00003 -0.00008 0.00008 0.00000 2.65034 R76 2.61364 -0.00006 -0.00003 -0.00003 -0.00006 2.61358 R77 2.04929 -0.00000 0.00002 -0.00001 0.00001 2.04930 R78 2.62387 0.00004 0.00016 0.00004 0.00020 2.62407 R79 2.60839 -0.00009 -0.00006 -0.00008 -0.00014 2.60826 R80 2.75309 0.00006 -0.00010 0.00010 -0.00001 2.75308 R81 2.59102 -0.00003 0.00003 -0.00004 -0.00001 2.59101 R82 2.83559 0.00001 0.00016 -0.00006 0.00010 2.83569 R83 2.74578 -0.00001 0.00008 -0.00002 0.00006 2.74584 R84 2.83005 -0.00001 -0.00000 0.00001 0.00001 2.83005 R85 2.07385 -0.00001 0.00008 -0.00003 0.00005 2.07390 R86 2.07997 0.00002 -0.00010 0.00005 -0.00005 2.07992 R87 2.07385 -0.00002 0.00004 -0.00004 -0.00001 2.07384 R88 2.93814 -0.00005 -0.00010 -0.00006 -0.00016 2.93798 R89 2.06728 0.00000 -0.00011 0.00005 -0.00006 2.06722 R90 2.07163 0.00000 0.00000 0.00002 0.00002 2.07166 R91 2.92333 0.00006 0.00004 0.00008 0.00012 2.92345 R92 2.07344 0.00004 0.00010 0.00002 0.00012 2.07356 R93 2.07096 -0.00000 -0.00003 -0.00001 -0.00004 2.07093 R94 2.37967 -0.00003 -0.00018 0.00004 -0.00014 2.37953 R95 2.38458 -0.00011 0.00016 -0.00011 0.00005 2.38464 R96 2.57848 0.00002 0.00008 0.00003 0.00011 2.57859 R97 2.59565 -0.00002 -0.00005 -0.00007 -0.00012 2.59553 R98 2.73248 -0.00002 -0.00006 0.00002 -0.00004 2.73244 R99 2.60336 -0.00000 0.00004 -0.00004 0.00001 2.60336 R100 2.83768 0.00000 0.00002 -0.00001 0.00001 2.83769 R101 2.75439 0.00006 0.00005 0.00001 0.00006 2.75445 R102 2.83556 0.00005 0.00003 -0.00001 0.00003 2.83559 R103 2.07060 0.00000 -0.00002 0.00001 -0.00001 2.07059 R104 2.07744 -0.00000 0.00001 -0.00001 0.00001 2.07745 R105 2.06601 -0.00001 0.00001 -0.00001 0.00000 2.06601 R106 2.90221 0.00001 0.00008 -0.00003 0.00006 2.90226 R107 2.06445 0.00001 -0.00004 0.00002 -0.00002 2.06443 R108 2.06662 -0.00001 -0.00002 0.00002 -0.00001 2.06661 R109 2.06981 -0.00001 -0.00001 -0.00000 -0.00001 2.06980 R110 2.07139 0.00001 0.00002 -0.00001 0.00002 2.07140 R111 2.58189 0.00005 -0.00005 0.00004 -0.00001 2.58188 R112 2.56855 -0.00004 -0.00008 -0.00002 -0.00010 2.56846 R113 2.73631 0.00001 0.00011 -0.00003 0.00008 2.73639 R114 2.60249 -0.00001 -0.00005 -0.00002 -0.00007 2.60242 R115 2.83820 0.00001 -0.00001 -0.00000 -0.00001 2.83819 R116 2.75850 -0.00001 0.00007 0.00006 0.00013 2.75863 R117 2.83748 -0.00002 -0.00003 0.00003 0.00000 2.83749 R118 2.07593 0.00001 -0.00003 0.00002 -0.00001 2.07592 R119 2.07644 -0.00001 -0.00001 -0.00001 -0.00001 2.07643 R120 2.06453 -0.00001 0.00002 -0.00002 0.00000 2.06453 R121 2.90547 0.00001 -0.00004 0.00002 -0.00002 2.90545 R122 2.06314 0.00000 0.00003 -0.00001 0.00002 2.06316 R123 2.06666 -0.00000 -0.00000 0.00001 0.00001 2.06667 R124 2.07036 0.00001 0.00000 -0.00001 -0.00000 2.07035 R125 2.07243 0.00001 0.00002 -0.00000 0.00001 2.07244 R126 2.60660 0.00009 0.00006 0.00012 0.00018 2.60678 R127 2.56077 -0.00007 -0.00014 -0.00004 -0.00019 2.56059 R128 2.75163 -0.00001 0.00014 -0.00008 0.00007 2.75170 R129 2.58515 -0.00003 0.00001 -0.00003 -0.00002 2.58513 R130 2.83408 -0.00002 -0.00004 -0.00001 -0.00005 2.83403 R131 2.76524 0.00003 -0.00025 0.00016 -0.00009 2.76515 R132 2.83194 -0.00003 0.00004 -0.00003 0.00001 2.83195 R133 2.07591 0.00000 0.00000 -0.00000 0.00000 2.07592 R134 2.07660 -0.00000 0.00001 -0.00001 -0.00000 2.07660 R135 2.06740 0.00001 0.00003 -0.00000 0.00003 2.06743 R136 2.94137 -0.00013 -0.00026 -0.00011 -0.00037 2.94101 R137 2.07269 0.00001 -0.00002 0.00002 0.00001 2.07269 R138 2.07019 -0.00000 0.00007 -0.00005 0.00001 2.07021 R139 2.97609 0.00003 0.00114 0.00015 0.00129 2.97738 R140 2.07582 0.00003 -0.00009 0.00007 -0.00002 2.07580 R141 2.06849 -0.00002 -0.00002 -0.00004 -0.00005 2.06844 R142 2.37983 0.00004 0.00014 -0.00006 0.00009 2.37992 R143 2.36498 -0.00002 -0.00045 -0.00004 -0.00049 2.36449 R144 2.32294 0.00011 -0.00011 0.00009 -0.00002 2.32292 R145 2.87583 0.00002 -0.00008 0.00007 -0.00002 2.87581 R146 2.06871 0.00001 -0.00001 0.00001 0.00000 2.06871 R147 2.07372 -0.00001 0.00006 -0.00003 0.00003 2.07375 R148 2.06407 0.00001 -0.00001 0.00001 -0.00000 2.06406 R149 1.90930 -0.00001 0.00002 -0.00003 -0.00001 1.90930 R150 1.90838 -0.00001 0.00002 -0.00003 -0.00001 1.90837 R151 2.31151 -0.00003 -0.00002 -0.00002 -0.00005 2.31146 R152 2.87875 0.00000 0.00000 0.00001 0.00002 2.87877 R153 2.06660 -0.00001 -0.00021 -0.00001 -0.00022 2.06639 R154 2.06841 0.00001 0.00005 0.00001 0.00006 2.06847 R155 2.07042 0.00000 0.00020 -0.00002 0.00018 2.07060 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0.61092 -0.00002 0.00762 -0.00138 0.00624 0.61716 D447 2.72262 0.00000 0.00762 -0.00134 0.00628 2.72891 D448 1.63171 -0.00000 0.00791 -0.00171 0.00620 1.63792 D449 -2.55162 -0.00001 0.00790 -0.00177 0.00614 -2.54548 D450 -0.43991 0.00002 0.00791 -0.00173 0.00618 -0.43373 Item Value Threshold Converged? Maximum Force 0.000369 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.046817 0.010000 NO RMS Displacement 0.003138 0.006667 YES Predicted change in Energy=-3.157114D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 06:39:15 2025, MaxMem= 4026531840 cpu: 7.3 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.456684 6.370926 18.189478 2 1 0 21.892797 5.439663 18.188941 3 6 0 21.306715 6.939097 19.532180 4 1 0 20.240123 7.044086 19.755398 5 6 0 21.955354 5.984269 20.581441 6 1 0 23.047227 6.052512 20.483685 7 1 0 21.689335 6.362783 21.572635 8 6 0 21.519439 4.564983 20.390156 9 7 0 22.023061 3.826585 19.328768 10 6 0 21.346519 2.685802 19.377340 11 1 0 21.507567 1.866064 18.694077 12 7 0 20.440231 2.613192 20.401327 13 6 0 20.557557 3.821378 21.042776 14 1 0 19.955192 4.070352 21.901912 15 6 0 21.903327 8.344934 19.681918 16 8 0 21.642899 9.051894 20.648195 17 7 0 13.100591 3.042590 26.324950 18 1 0 13.589110 2.944861 27.208253 19 6 0 13.930547 2.844386 25.137888 20 1 0 14.237106 3.808733 24.720280 21 6 0 15.169124 2.008515 25.516594 22 1 0 14.850168 1.056655 25.954255 23 1 0 15.748091 1.776461 24.618700 24 16 0 16.294604 2.806646 26.725154 25 6 0 13.200419 2.113492 23.993773 26 8 0 13.511485 2.377442 22.829375 27 7 0 12.172025 3.580075 20.063646 28 1 0 12.897310 4.257731 20.256866 29 6 0 12.322061 2.756089 18.877920 30 1 0 11.490720 2.944783 18.190461 31 6 0 13.668785 3.031209 18.184348 32 1 0 14.489693 2.731887 18.842737 33 1 0 13.716889 2.424874 17.276227 34 16 0 13.896810 4.815349 17.782390 35 6 0 12.252231 1.245685 19.183329 36 8 0 11.758679 0.469840 18.355916 37 7 0 12.821776 0.848170 20.343490 38 1 0 13.075572 1.533019 21.057521 39 6 0 12.848356 -0.565177 20.725380 40 1 0 12.980020 -1.139942 19.804741 41 6 0 14.003136 -0.892345 21.688813 42 1 0 13.877952 -0.323770 22.613505 43 1 0 13.900074 -1.953289 21.952529 44 6 0 15.364014 -0.646468 21.114282 45 7 0 15.910446 -1.472049 20.148422 46 6 0 17.103390 -0.952116 19.923716 47 1 0 17.821554 -1.369035 19.233372 48 7 0 17.400013 0.158221 20.696001 49 6 0 16.271633 0.348154 21.442650 50 1 0 16.170837 1.165789 22.137624 51 6 0 11.466178 -0.885594 21.330583 52 8 0 11.220508 -0.835733 22.540682 53 26 0 19.019193 1.254998 20.650437 54 6 0 20.750292 -1.046317 18.814707 55 6 0 20.305077 0.030371 23.511125 56 6 0 17.260738 3.626569 22.446941 57 6 0 17.700672 2.543286 17.753779 58 7 0 20.261131 -0.182147 21.068596 59 6 0 20.904453 -1.044696 20.190896 60 6 0 21.753166 -1.985439 20.910029 61 6 0 21.614987 -1.682372 22.240061 62 6 0 20.692787 -0.562575 22.323180 63 6 0 22.259765 -2.361844 23.408558 64 6 0 22.607869 -3.039275 20.269204 65 6 0 24.038742 -2.561564 19.893016 66 6 0 25.118170 -2.798566 20.975579 67 8 0 26.243832 -2.284825 20.742077 68 8 0 24.852795 -3.502861 21.988458 69 7 0 18.815763 1.743869 22.612892 70 6 0 19.430138 1.107343 23.651797 71 6 0 19.055426 1.693494 24.919381 72 6 0 18.188350 2.722516 24.624108 73 6 0 18.048501 2.735707 23.173300 74 6 0 19.552009 1.224407 26.256648 75 6 0 17.502785 3.673837 25.560364 76 6 0 18.454369 4.495138 26.442787 77 7 0 17.733023 2.815615 20.184433 78 6 0 17.115128 3.661082 21.061978 79 6 0 16.273248 4.607372 20.360135 80 6 0 16.408458 4.320191 19.020072 81 6 0 17.320283 3.182827 18.942602 82 6 0 15.416682 5.636384 21.040691 83 6 0 15.773939 4.982645 17.831316 84 6 0 16.086187 6.481579 17.691341 85 7 0 19.177269 0.809683 18.667449 86 6 0 18.542464 1.453439 17.625589 87 6 0 18.906811 0.840099 16.356182 88 6 0 19.777223 -0.174745 16.645805 89 6 0 19.926365 -0.167303 18.101421 90 6 0 18.392456 1.274812 15.016191 91 6 0 20.463052 -1.153060 15.741175 92 6 0 19.877524 -2.593567 15.806022 93 6 0 20.969832 -3.690199 16.100383 94 8 0 21.885152 -3.347682 16.894709 95 8 0 20.767291 -4.786578 15.532480 96 1 0 17.301842 1.165131 14.943451 97 1 0 18.624311 2.328487 14.807462 98 1 0 18.835351 0.675080 14.215515 99 1 0 14.808197 5.173497 21.829515 100 1 0 16.019146 6.423292 21.515210 101 1 0 14.736286 6.119704 20.335695 102 1 0 19.657445 0.134057 26.281103 103 1 0 20.538247 1.646177 26.497458 104 1 0 18.860753 1.502501 27.056715 105 1 0 22.541881 -1.641882 24.187329 106 1 0 21.577292 -3.089779 23.873063 107 1 0 23.166048 -2.890042 23.086055 108 1 0 19.153021 -2.671154 16.628035 109 1 0 19.337929 -2.847151 14.888079 110 1 0 15.735868 7.051125 18.556747 111 1 0 17.167156 6.634943 17.600298 112 1 0 15.605599 6.892474 16.795280 113 1 0 19.055161 3.856462 27.096326 114 1 0 19.140892 5.058246 25.801493 115 1 0 17.898765 5.205087 27.066324 116 1 0 24.356125 -3.101562 18.992073 117 1 0 24.046674 -1.500183 19.620299 118 1 0 20.426537 -0.782710 14.709416 119 1 0 21.519289 -1.229135 16.021732 120 1 0 22.720345 -3.884173 20.954893 121 1 0 22.125997 -3.405724 19.355240 122 1 0 17.285167 2.928550 16.829147 123 1 0 16.699859 4.369383 23.002973 124 1 0 20.731093 -0.383978 24.417644 125 1 0 21.291395 -1.797882 18.236883 126 1 0 16.123430 4.491738 16.920906 127 1 0 16.891833 4.376606 24.989139 128 6 0 20.470992 6.573327 17.255702 129 8 0 19.640764 7.475459 17.344604 130 6 0 20.474885 5.576400 16.105905 131 1 0 21.486031 5.255375 15.835849 132 1 0 19.916693 4.682064 16.410586 133 1 0 19.979439 6.020942 15.239915 134 7 0 22.798780 8.704227 18.713214 135 1 0 22.816020 8.170039 17.855797 136 1 0 23.108423 9.665384 18.702039 137 6 0 12.048332 3.927600 26.300562 138 8 0 11.603441 4.396008 25.261899 139 6 0 11.456566 4.275305 27.660560 140 1 0 10.367688 4.194810 27.600781 141 1 0 11.821650 3.637960 28.472116 142 1 0 11.696834 5.318150 27.895793 143 7 0 12.337295 1.147357 24.360388 144 1 0 11.920792 0.508968 23.673120 145 1 0 12.117251 1.024894 25.337687 146 6 0 10.969277 3.675798 20.709454 147 8 0 10.014818 2.965143 20.405042 148 6 0 10.915628 4.694855 21.835202 149 1 0 11.287199 4.258228 22.768071 150 1 0 11.519874 5.583107 21.618425 151 1 0 9.875260 4.991573 21.985367 152 7 0 10.523849 -1.197765 20.401239 153 1 0 10.718341 -0.896423 19.445144 154 1 0 9.562185 -1.153216 20.716513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243516 0.0160340 0.0153269 Leave Link 202 at Tue Apr 1 06:39:15 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18658.3015066208 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 06:39:15 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74629 LenP2D= 215313. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1282 1291 1298 1304 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 06:39:19 2025, MaxMem= 4026531840 cpu: 60.9 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 06:39:19 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.001516 -0.001675 -0.001073 Rot= 1.000000 -0.000001 0.000016 -0.000029 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92682521213 Leave Link 401 at Tue Apr 1 06:39:29 2025, MaxMem= 4026531840 cpu: 187.6 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80089177146 DIIS: error= 6.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80089177146 IErMin= 1 ErrMin= 6.03D-04 ErrMax= 6.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-05 BMatP= 6.79D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=2.22D-03 OVMax= 2.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 E= -4819.80103001669 Delta-E= -0.000138245225 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80103001669 IErMin= 2 ErrMin= 5.21D-05 ErrMax= 5.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 6.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-01 0.107D+01 Coeff: -0.733D-01 0.107D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.30D-06 MaxDP=2.33D-03 DE=-1.38D-04 OVMax= 8.91D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.29D-06 CP: 1.00D+00 1.05D+00 E= -4819.80093727088 Delta-E= 0.000092745806 Rises=F Damp=F DIIS: error= 4.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80103001669 IErMin= 2 ErrMin= 5.21D-05 ErrMax= 4.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-05 BMatP= 1.29D-06 IDIUse=3 WtCom= 3.29D-01 WtEn= 6.71D-01 Coeff-Com: -0.749D-01 0.102D+01 0.582D-01 Coeff-En: 0.000D+00 0.967D+00 0.332D-01 Coeff: -0.246D-01 0.983D+00 0.414D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.15D-06 MaxDP=2.36D-03 DE= 9.27D-05 OVMax= 8.68D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.73D-06 CP: 1.00D+00 1.08D+00 1.43D-01 E= -4819.80102953158 Delta-E= -0.000092260703 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80103001669 IErMin= 2 ErrMin= 5.21D-05 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 1.29D-06 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: -0.618D-01 0.738D+00 0.335D-01 0.291D+00 Coeff-En: 0.000D+00 0.565D+00 0.000D+00 0.435D+00 Coeff: -0.308D-01 0.651D+00 0.167D-01 0.363D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=8.39D-04 DE=-9.23D-05 OVMax= 4.26D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 1.00D+00 1.10D+00 1.49D-01 -8.95D-01 E= -4819.80102052314 Delta-E= 0.000009008447 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80103001669 IErMin= 2 ErrMin= 5.21D-05 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.29D-06 IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.452D-01 0.514D+00-0.101D-01 0.392D+00 0.149D+00 Coeff-En: 0.000D+00 0.333D+00 0.000D+00 0.506D+00 0.161D+00 Coeff: -0.216D-01 0.420D+00-0.479D-02 0.451D+00 0.155D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=1.19D-03 DE= 9.01D-06 OVMax= 6.76D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.13D+00 -2.48D-01 7.46D-01 -4.37D-03 E= -4819.80102126714 Delta-E= -0.000000744007 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80103001669 IErMin= 2 ErrMin= 5.21D-05 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-06 BMatP= 1.29D-06 IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.294D-01 0.315D+00 0.287D-01 0.337D+00 0.167D+00 0.181D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.495D+00 0.275D+00 0.230D+00 Coeff: -0.140D-01 0.150D+00 0.137D-01 0.420D+00 0.223D+00 0.207D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=8.89D-04 DE=-7.44D-07 OVMax= 4.92D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.50D-07 CP: 1.00D+00 1.11D+00 2.03D-01 2.11D-01 6.59D-02 CP: 7.63D-01 E= -4819.80103016926 Delta-E= -0.000008902120 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80103016926 IErMin= 2 ErrMin= 5.21D-05 ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.994D-02 0.816D-01-0.357D-01 0.345D+00 0.180D+00 0.138D+00 Coeff-Com: 0.300D+00 Coeff: -0.994D-02 0.816D-01-0.357D-01 0.345D+00 0.180D+00 0.138D+00 Coeff: 0.300D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=3.33D-04 DE=-8.90D-06 OVMax= 1.33D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.12D+00 5.27D-02 3.58D-01 2.35D-01 CP: 5.91D-01 5.59D-01 E= -4819.80103229072 Delta-E= -0.000002121458 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80103229072 IErMin= 8 ErrMin= 4.76D-06 ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-02 0.877D-02-0.255D-01 0.194D+00 0.988D-01 0.597D-01 Coeff-Com: 0.198D+00 0.469D+00 Coeff: -0.250D-02 0.877D-02-0.255D-01 0.194D+00 0.988D-01 0.597D-01 Coeff: 0.198D+00 0.469D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=4.57D-05 DE=-2.12D-06 OVMax= 2.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.12D+00 6.63D-02 3.31D-01 2.60D-01 CP: 6.64D-01 7.15D-01 9.61D-01 E= -4819.80103231860 Delta-E= -0.000000027881 Rises=F Damp=F DIIS: error= 4.60D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80103231860 IErMin= 9 ErrMin= 4.60D-06 ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-03-0.145D-01-0.925D-02 0.734D-01 0.283D-01 0.111D-01 Coeff-Com: 0.695D-01 0.402D+00 0.439D+00 Coeff: 0.531D-03-0.145D-01-0.925D-02 0.734D-01 0.283D-01 0.111D-01 Coeff: 0.695D-01 0.402D+00 0.439D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=3.62D-05 DE=-2.79D-08 OVMax= 1.70D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.03D-08 CP: 1.00D+00 1.12D+00 6.52D-02 3.38D-01 2.68D-01 CP: 7.33D-01 8.00D-01 1.28D+00 9.40D-01 E= -4819.80103232810 Delta-E= -0.000000009495 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80103232810 IErMin=10 ErrMin= 3.27D-06 ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 7.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.147D-01 0.233D-02 0.402D-02-0.120D-01-0.123D-01 Coeff-Com: -0.161D-01 0.220D+00 0.350D+00 0.477D+00 Coeff: 0.119D-02-0.147D-01 0.233D-02 0.402D-02-0.120D-01-0.123D-01 Coeff: -0.161D-01 0.220D+00 0.350D+00 0.477D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=3.39D-05 DE=-9.50D-09 OVMax= 1.62D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.38D-08 CP: 1.00D+00 1.12D+00 6.75D-02 3.37D-01 2.77D-01 CP: 7.92D-01 8.94D-01 1.50D+00 1.33D+00 1.01D+00 E= -4819.80103233560 Delta-E= -0.000000007505 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80103233560 IErMin=11 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-03-0.353D-02 0.858D-02-0.295D-01-0.289D-01-0.169D-01 Coeff-Com: -0.643D-01-0.263D-02 0.403D-02 0.366D+00 0.767D+00 Coeff: 0.604D-03-0.353D-02 0.858D-02-0.295D-01-0.289D-01-0.169D-01 Coeff: -0.643D-01-0.263D-02 0.403D-02 0.366D+00 0.767D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=4.57D-05 DE=-7.51D-09 OVMax= 2.15D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.13D+00 6.58D-02 3.41D-01 2.88D-01 CP: 8.75D-01 1.00D+00 1.84D+00 1.70D+00 1.55D+00 CP: 1.05D+00 E= -4819.80103233997 Delta-E= -0.000000004362 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80103233997 IErMin=12 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03 0.652D-02 0.813D-02-0.320D-01-0.253D-01-0.132D-01 Coeff-Com: -0.643D-01-0.136D+00-0.244D+00 0.660D-01 0.768D+00 0.666D+00 Coeff: -0.175D-03 0.652D-02 0.813D-02-0.320D-01-0.253D-01-0.132D-01 Coeff: -0.643D-01-0.136D+00-0.244D+00 0.660D-01 0.768D+00 0.666D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=4.56D-05 DE=-4.36D-09 OVMax= 2.15D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.13D+00 6.70D-02 3.37D-01 3.03D-01 CP: 9.52D-01 1.12D+00 2.18D+00 2.07D+00 2.01D+00 CP: 1.74D+00 9.45D-01 E= -4819.80103234313 Delta-E= -0.000000003169 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80103234313 IErMin=13 ErrMin= 5.90D-07 ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-10 BMatP= 7.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-03 0.659D-02 0.415D-02-0.155D-01-0.128D-01-0.539D-02 Coeff-Com: -0.339D-01-0.105D+00-0.205D+00-0.574D-01 0.393D+00 0.551D+00 Coeff-Com: 0.480D+00 Coeff: -0.342D-03 0.659D-02 0.415D-02-0.155D-01-0.128D-01-0.539D-02 Coeff: -0.339D-01-0.105D+00-0.205D+00-0.574D-01 0.393D+00 0.551D+00 Coeff: 0.480D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=1.71D-05 DE=-3.17D-09 OVMax= 8.14D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.13D+00 6.70D-02 3.40D-01 3.05D-01 CP: 9.85D-01 1.16D+00 2.30D+00 2.23D+00 2.22D+00 CP: 1.93D+00 1.39D+00 8.65D-01 E= -4819.80103234452 Delta-E= -0.000000001390 Rises=F Damp=F DIIS: error= 4.53D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80103234452 IErMin=14 ErrMin= 4.53D-07 ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-11 BMatP= 2.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-03 0.394D-02 0.123D-02-0.465D-02-0.476D-02-0.161D-02 Coeff-Com: -0.128D-01-0.536D-01-0.111D+00-0.636D-01 0.138D+00 0.293D+00 Coeff-Com: 0.421D+00 0.394D+00 Coeff: -0.245D-03 0.394D-02 0.123D-02-0.465D-02-0.476D-02-0.161D-02 Coeff: -0.128D-01-0.536D-01-0.111D+00-0.636D-01 0.138D+00 0.293D+00 Coeff: 0.421D+00 0.394D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=4.81D-06 DE=-1.39D-09 OVMax= 2.28D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 5.42D-09 CP: 1.00D+00 1.13D+00 6.72D-02 3.40D-01 3.06D-01 CP: 9.94D-01 1.17D+00 2.33D+00 2.27D+00 2.28D+00 CP: 2.02D+00 1.52D+00 1.21D+00 9.09D-01 E= -4819.80103234375 Delta-E= 0.000000000779 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4819.80103234452 IErMin=15 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 8.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-04 0.112D-04-0.154D-02 0.363D-02 0.182D-02 0.169D-03 Coeff-Com: 0.465D-02 0.459D-02 0.527D-02-0.208D-01-0.582D-01-0.209D-01 Coeff-Com: 0.113D+00 0.238D+00 0.731D+00 Coeff: -0.273D-04 0.112D-04-0.154D-02 0.363D-02 0.182D-02 0.169D-03 Coeff: 0.465D-02 0.459D-02 0.527D-02-0.208D-01-0.582D-01-0.209D-01 Coeff: 0.113D+00 0.238D+00 0.731D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=4.08D-06 DE= 7.79D-10 OVMax= 1.04D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 3.65D-09 CP: 1.00D+00 1.13D+00 6.70D-02 3.41D-01 3.06D-01 CP: 9.97D-01 1.18D+00 2.35D+00 2.30D+00 2.32D+00 CP: 2.11D+00 1.72D+00 1.50D+00 1.36D+00 1.24D+00 E= -4819.80103234347 Delta-E= 0.000000000273 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4819.80103234452 IErMin=16 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 5.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-04-0.164D-02-0.225D-02 0.539D-02 0.368D-02 0.355D-03 Coeff-Com: 0.960D-02 0.252D-01 0.498D-01 0.877D-02-0.106D+00-0.140D+00 Coeff-Com: -0.690D-01 0.120D-01 0.625D+00 0.578D+00 Coeff: 0.782D-04-0.164D-02-0.225D-02 0.539D-02 0.368D-02 0.355D-03 Coeff: 0.960D-02 0.252D-01 0.498D-01 0.877D-02-0.106D+00-0.140D+00 Coeff: -0.690D-01 0.120D-01 0.625D+00 0.578D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=2.91D-06 DE= 2.73D-10 OVMax= 7.66D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.98D-09 CP: 1.00D+00 1.13D+00 6.70D-02 3.40D-01 3.07D-01 CP: 9.99D-01 1.18D+00 2.36D+00 2.31D+00 2.34D+00 CP: 2.16D+00 1.88D+00 1.75D+00 1.69D+00 1.84D+00 CP: 1.09D+00 E= -4819.80103234426 Delta-E= -0.000000000789 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -4819.80103234452 IErMin=17 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 2.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-04-0.163D-02-0.159D-02 0.329D-02 0.260D-02 0.409D-04 Coeff-Com: 0.685D-02 0.205D-01 0.450D-01 0.223D-01-0.659D-01-0.122D+00 Coeff-Com: -0.129D+00-0.170D+00 0.145D+00 0.574D+00 0.671D+00 Coeff: 0.948D-04-0.163D-02-0.159D-02 0.329D-02 0.260D-02 0.409D-04 Coeff: 0.685D-02 0.205D-01 0.450D-01 0.223D-01-0.659D-01-0.122D+00 Coeff: -0.129D+00-0.170D+00 0.145D+00 0.574D+00 0.671D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.56D-09 MaxDP=3.38D-06 DE=-7.89D-10 OVMax= 8.26D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.92D-09 CP: 1.00D+00 1.13D+00 6.69D-02 3.40D-01 3.07D-01 CP: 9.99D-01 1.18D+00 2.36D+00 2.31D+00 2.35D+00 CP: 2.21D+00 2.04D+00 2.03D+00 2.08D+00 2.40D+00 CP: 1.93D+00 1.16D+00 E= -4819.80103234395 Delta-E= 0.000000000313 Rises=F Damp=F DIIS: error= 6.85D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=14 EnMin= -4819.80103234452 IErMin=18 ErrMin= 6.85D-08 ErrMax= 6.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-04-0.360D-03-0.147D-03-0.433D-03-0.119D-04-0.404D-03 Coeff-Com: 0.301D-04 0.426D-03 0.642D-02 0.157D-01 0.141D-01-0.107D-01 Coeff-Com: -0.591D-01-0.183D+00-0.285D+00 0.134D+00 0.600D+00 0.768D+00 Coeff: 0.323D-04-0.360D-03-0.147D-03-0.433D-03-0.119D-04-0.404D-03 Coeff: 0.301D-04 0.426D-03 0.642D-02 0.157D-01 0.141D-01-0.107D-01 Coeff: -0.591D-01-0.183D+00-0.285D+00 0.134D+00 0.600D+00 0.768D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.85D-09 MaxDP=2.71D-06 DE= 3.13D-10 OVMax= 7.17D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.32D-09 CP: 1.00D+00 1.13D+00 6.69D-02 3.41D-01 3.06D-01 CP: 9.98D-01 1.18D+00 2.36D+00 2.31D+00 2.35D+00 CP: 2.25D+00 2.17D+00 2.26D+00 2.43D+00 2.98D+00 CP: 2.58D+00 1.93D+00 1.21D+00 E= -4819.80103234551 Delta-E= -0.000000001561 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80103234551 IErMin=19 ErrMin= 3.31D-08 ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-13 BMatP= 3.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04 0.354D-03 0.372D-03-0.154D-02-0.863D-03-0.467D-03 Coeff-Com: -0.233D-02-0.839D-02-0.132D-01 0.358D-02 0.347D-01 0.396D-01 Coeff-Com: 0.653D-02-0.899D-01-0.282D+00-0.112D+00 0.216D+00 0.611D+00 Coeff-Com: 0.598D+00 Coeff: -0.114D-04 0.354D-03 0.372D-03-0.154D-02-0.863D-03-0.467D-03 Coeff: -0.233D-02-0.839D-02-0.132D-01 0.358D-02 0.347D-01 0.396D-01 Coeff: 0.653D-02-0.899D-01-0.282D+00-0.112D+00 0.216D+00 0.611D+00 Coeff: 0.598D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.55D-09 MaxDP=1.53D-06 DE=-1.56D-09 OVMax= 3.85D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.79D-09 CP: 1.00D+00 1.13D+00 6.69D-02 3.40D-01 3.07D-01 CP: 9.98D-01 1.18D+00 2.36D+00 2.31D+00 2.36D+00 CP: 2.26D+00 2.24D+00 2.37D+00 2.60D+00 3.00D+00 CP: 3.00D+00 2.34D+00 1.72D+00 1.00D+00 E= -4819.80103234411 Delta-E= 0.000000001401 Rises=F Damp=F DIIS: error= 1.92D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80103234551 IErMin=20 ErrMin= 1.92D-08 ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-13 BMatP= 8.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-04 0.326D-03 0.273D-03-0.984D-03-0.577D-03-0.293D-03 Coeff-Com: -0.158D-02-0.616D-02-0.109D-01-0.118D-03 0.215D-01 0.315D-01 Coeff-Com: 0.184D-01-0.290D-01-0.134D+00-0.960D-01 0.267D-01 0.258D+00 Coeff-Com: 0.431D+00 0.492D+00 Coeff: -0.148D-04 0.326D-03 0.273D-03-0.984D-03-0.577D-03-0.293D-03 Coeff: -0.158D-02-0.616D-02-0.109D-01-0.118D-03 0.215D-01 0.315D-01 Coeff: 0.184D-01-0.290D-01-0.134D+00-0.960D-01 0.267D-01 0.258D+00 Coeff: 0.431D+00 0.492D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.33D-09 MaxDP=2.38D-07 DE= 1.40D-09 OVMax= 1.12D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4819.80103234464 Delta-E= -0.000000000528 Rises=F Damp=F DIIS: error= 7.11D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4819.80103234551 IErMin=20 ErrMin= 7.11D-09 ErrMax= 7.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-14 BMatP= 3.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-04 0.151D-04-0.103D-03-0.308D-04-0.731D-04-0.634D-04 Coeff-Com: -0.887D-03-0.184D-02-0.134D-03 0.378D-03 0.579D-02 0.749D-02 Coeff-Com: 0.436D-02 0.672D-02-0.182D-01-0.578D-01-0.320D-01 0.126D+00 Coeff-Com: 0.326D+00 0.635D+00 Coeff: 0.282D-04 0.151D-04-0.103D-03-0.308D-04-0.731D-04-0.634D-04 Coeff: -0.887D-03-0.184D-02-0.134D-03 0.378D-03 0.579D-02 0.749D-02 Coeff: 0.436D-02 0.672D-02-0.182D-01-0.578D-01-0.320D-01 0.126D+00 Coeff: 0.326D+00 0.635D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.80D-10 MaxDP=1.48D-07 DE=-5.28D-10 OVMax= 6.90D-07 SCF Done: E(RB3LYP) = -4819.80103234 A.U. after 21 cycles NFock= 21 Conv=0.88D-09 -V/T= 2.0168 KE= 4.740362346181D+03 PE=-4.868481416460D+04 EE= 2.046634927946D+04 Leave Link 502 at Tue Apr 1 06:47:26 2025, MaxMem= 4026531840 cpu: 8555.6 elap: 476.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 06:47:26 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74629 LenP2D= 215313. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 06:47:26 2025, MaxMem= 4026531840 cpu: 13.1 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 06:47:27 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 06:48:45 2025, MaxMem= 4026531840 cpu: 1411.4 elap: 78.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61983047D+01 1.78022187D+00-7.27743606D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000132326 -0.000029256 -0.000087688 2 1 -0.000041951 0.000042388 0.000016709 3 6 0.000068499 0.000004084 0.000151237 4 1 -0.000010443 -0.000014401 -0.000020162 5 6 -0.000108053 0.000063806 -0.000069582 6 1 0.000022519 -0.000012202 -0.000002315 7 1 0.000020873 0.000026837 -0.000003582 8 6 0.000070321 0.000010777 0.000030751 9 7 -0.000018590 0.000018415 -0.000040764 10 6 0.000063557 -0.000042661 0.000048226 11 1 -0.000006616 0.000013545 -0.000013997 12 7 -0.000114341 0.000033562 -0.000091132 13 6 -0.000022742 0.000003139 -0.000014223 14 1 0.000030909 -0.000015961 0.000031703 15 6 0.000202312 -0.000068459 -0.000149774 16 8 -0.000060751 0.000023467 0.000077196 17 7 0.000005999 -0.000044860 -0.000026154 18 1 0.000023459 -0.000003201 0.000010910 19 6 0.000066720 0.000020900 0.000072626 20 1 -0.000019991 -0.000001204 -0.000004757 21 6 -0.000099146 -0.000000339 -0.000032685 22 1 0.000007185 0.000003502 0.000012887 23 1 -0.000009530 0.000003439 0.000003628 24 16 0.000079552 0.000001125 -0.000016594 25 6 -0.000090794 0.000029503 0.000011356 26 8 0.000032189 -0.000017273 0.000010866 27 7 -0.000083005 0.000086034 -0.000040562 28 1 0.000019447 -0.000039321 0.000053524 29 6 0.000109013 0.000000128 -0.000089681 30 1 -0.000016484 -0.000006724 0.000029232 31 6 -0.000022199 0.000043431 0.000011137 32 1 0.000002557 -0.000031899 0.000013671 33 1 0.000010129 -0.000005565 0.000000023 34 16 0.000004665 0.000003370 0.000028209 35 6 -0.000191517 -0.000103465 -0.000150713 36 8 0.000082173 0.000053099 0.000080561 37 7 0.000077923 -0.000093240 0.000049312 38 1 -0.000021353 -0.000024026 0.000034344 39 6 0.000022705 0.000089297 -0.000066279 40 1 -0.000016931 0.000010495 0.000009445 41 6 0.000006826 -0.000049238 0.000023392 42 1 -0.000018926 0.000020426 0.000007533 43 1 0.000019679 0.000002293 -0.000009038 44 6 -0.000070311 0.000038726 -0.000013273 45 7 0.000013212 -0.000027301 0.000019599 46 6 -0.000003362 -0.000021921 -0.000070877 47 1 -0.000003590 0.000006126 0.000005654 48 7 -0.000071465 0.000040945 0.000199909 49 6 0.000120873 -0.000025438 -0.000042912 50 1 0.000013925 -0.000022089 0.000005554 51 6 -0.000019182 0.000089622 -0.000041107 52 8 -0.000006231 -0.000081982 -0.000002262 53 26 0.000010025 0.000093624 -0.000131675 54 6 0.000034666 -0.000017866 0.000083795 55 6 -0.000020780 0.000033050 0.000062191 56 6 -0.000009780 0.000000136 -0.000039581 57 6 0.000029176 -0.000053734 -0.000043952 58 7 0.000010514 -0.000037459 0.000134107 59 6 -0.000005122 -0.000000101 -0.000127092 60 6 0.000078978 -0.000046976 0.000106498 61 6 -0.000016556 -0.000001604 -0.000050754 62 6 0.000016376 -0.000002681 -0.000124860 63 6 0.000023912 0.000000446 -0.000006692 64 6 0.000041219 0.000117325 -0.000019784 65 6 -0.000037488 0.000005000 -0.000058515 66 6 -0.000044349 -0.000114766 0.000126727 67 8 0.000039328 0.000024928 -0.000003741 68 8 0.000018094 0.000066224 -0.000105691 69 7 -0.000081450 0.000025553 0.000026582 70 6 0.000015248 -0.000057314 -0.000007501 71 6 0.000001115 0.000010600 0.000003064 72 6 -0.000005078 0.000003661 -0.000007460 73 6 0.000045402 -0.000027873 -0.000016941 74 6 -0.000003543 0.000007054 0.000009502 75 6 -0.000005803 0.000001211 0.000033411 76 6 0.000019845 -0.000017857 0.000008604 77 7 0.000040345 -0.000113747 -0.000103301 78 6 0.000050383 0.000026568 0.000048047 79 6 -0.000074984 -0.000052277 0.000015893 80 6 0.000066366 0.000049950 -0.000002532 81 6 -0.000070341 -0.000019606 0.000086163 82 6 0.000019255 0.000032165 -0.000031674 83 6 0.000012699 0.000003796 -0.000019251 84 6 -0.000014299 0.000024253 -0.000026723 85 7 0.000062457 -0.000040965 0.000055440 86 6 -0.000029877 0.000056874 -0.000097668 87 6 -0.000044317 -0.000003150 0.000084546 88 6 -0.000053129 0.000052017 -0.000171145 89 6 0.000000321 0.000027301 0.000058325 90 6 0.000017139 -0.000005476 -0.000008483 91 6 0.000001310 -0.000029431 0.000057873 92 6 0.000095916 0.000104570 -0.000071851 93 6 0.000114996 -0.000079918 0.000197002 94 8 -0.000079405 0.000129129 -0.000031624 95 8 -0.000101669 -0.000015317 -0.000116516 96 1 -0.000000537 -0.000000464 -0.000010368 97 1 -0.000004712 -0.000002186 0.000010213 98 1 0.000004417 -0.000007676 0.000005552 99 1 -0.000007593 0.000020985 0.000013472 100 1 0.000000482 -0.000011023 -0.000000311 101 1 -0.000016227 -0.000029404 0.000014307 102 1 -0.000008878 -0.000003833 0.000001668 103 1 0.000001237 -0.000007182 -0.000005905 104 1 0.000004746 -0.000001496 -0.000003346 105 1 0.000005989 -0.000008683 -0.000025668 106 1 -0.000029684 -0.000008788 0.000026276 107 1 -0.000008704 0.000030640 0.000002598 108 1 -0.000018069 -0.000041348 0.000022832 109 1 -0.000001953 -0.000008872 0.000019018 110 1 0.000009495 0.000010128 -0.000006949 111 1 0.000014679 -0.000022990 0.000021814 112 1 -0.000011619 0.000003855 0.000001654 113 1 -0.000006821 0.000009563 -0.000000854 114 1 -0.000011267 -0.000001284 -0.000006375 115 1 -0.000001689 0.000001768 0.000001320 116 1 0.000011785 -0.000035182 -0.000001312 117 1 -0.000039558 0.000004071 0.000030038 118 1 0.000009097 -0.000002918 -0.000012944 119 1 -0.000013989 -0.000031362 -0.000008556 120 1 -0.000022960 -0.000021082 0.000012889 121 1 0.000016666 -0.000030854 0.000000050 122 1 0.000006114 -0.000000518 0.000003560 123 1 0.000002753 0.000015162 0.000009573 124 1 -0.000011478 -0.000006038 0.000002823 125 1 -0.000012961 0.000010815 0.000026018 126 1 0.000002519 0.000004948 0.000004934 127 1 -0.000004263 0.000002703 -0.000025399 128 6 0.000143515 -0.000214523 0.000186932 129 8 -0.000055465 0.000125589 -0.000050026 130 6 -0.000040626 -0.000015574 -0.000043613 131 1 0.000014496 0.000023223 -0.000013441 132 1 0.000016784 0.000018470 0.000012162 133 1 0.000003039 0.000002937 -0.000015690 134 7 -0.000208392 0.000061501 0.000003337 135 1 0.000058509 -0.000026366 0.000027329 136 1 0.000038873 -0.000021358 0.000019543 137 6 -0.000043892 0.000092330 -0.000032461 138 8 -0.000001486 -0.000054090 0.000005531 139 6 -0.000027717 0.000010804 -0.000003482 140 1 0.000009061 0.000014583 -0.000008451 141 1 -0.000000450 -0.000017826 -0.000011801 142 1 0.000028310 -0.000012709 0.000028799 143 7 -0.000007644 0.000008598 0.000065710 144 1 0.000024996 0.000011603 -0.000082082 145 1 0.000028783 0.000012886 0.000013188 146 6 0.000035627 -0.000066751 0.000077847 147 8 0.000007082 0.000034693 -0.000005523 148 6 -0.000024868 0.000025557 -0.000090607 149 1 0.000020712 -0.000022054 0.000018689 150 1 0.000008932 -0.000005364 0.000030182 151 1 -0.000005449 0.000009419 -0.000005752 152 7 0.000059443 0.000024832 -0.000002155 153 1 -0.000025152 0.000001882 0.000058102 154 1 0.000001459 -0.000011514 -0.000026733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214523 RMS 0.000052170 Leave Link 716 at Tue Apr 1 06:48:45 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294058 RMS 0.000038014 Search for a local minimum. Step number 45 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38014D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 DE= -4.12D-06 DEPred=-3.16D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 1.1382D+00 1.6386D-01 Trust test= 1.31D+00 RLast= 5.46D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 -1 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00015 0.00055 0.00084 0.00197 0.00250 Eigenvalues --- 0.00265 0.00278 0.00300 0.00320 0.00333 Eigenvalues --- 0.00391 0.00447 0.00454 0.00491 0.00512 Eigenvalues --- 0.00562 0.00589 0.00662 0.00713 0.00727 Eigenvalues --- 0.00769 0.00780 0.00789 0.00814 0.00851 Eigenvalues --- 0.00942 0.00977 0.00998 0.01037 0.01104 Eigenvalues --- 0.01147 0.01170 0.01254 0.01282 0.01298 Eigenvalues --- 0.01334 0.01345 0.01366 0.01397 0.01419 Eigenvalues --- 0.01424 0.01434 0.01471 0.01493 0.01509 Eigenvalues --- 0.01535 0.01574 0.01592 0.01605 0.01666 Eigenvalues --- 0.01680 0.01705 0.01772 0.01783 0.01824 Eigenvalues --- 0.01840 0.01872 0.01900 0.01909 0.01934 Eigenvalues --- 0.01949 0.01957 0.01971 0.01991 0.02000 Eigenvalues --- 0.02016 0.02043 0.02064 0.02076 0.02089 Eigenvalues --- 0.02103 0.02114 0.02125 0.02151 0.02173 Eigenvalues --- 0.02179 0.02196 0.02209 0.02217 0.02238 Eigenvalues --- 0.02325 0.02347 0.02384 0.02446 0.02517 Eigenvalues --- 0.02590 0.02605 0.02727 0.02800 0.02883 Eigenvalues --- 0.03023 0.03162 0.03176 0.03373 0.03413 Eigenvalues --- 0.03657 0.03879 0.03908 0.04004 0.04144 Eigenvalues --- 0.04205 0.04441 0.04473 0.04594 0.04646 Eigenvalues --- 0.04755 0.04781 0.04847 0.04991 0.05014 Eigenvalues --- 0.05075 0.05140 0.05196 0.05348 0.05365 Eigenvalues --- 0.05416 0.05421 0.05438 0.05467 0.05522 Eigenvalues --- 0.05611 0.05652 0.05657 0.05737 0.05754 Eigenvalues --- 0.05845 0.05963 0.06004 0.06062 0.06218 Eigenvalues --- 0.06279 0.06457 0.06681 0.06720 0.06859 Eigenvalues --- 0.06933 0.06957 0.06985 0.07083 0.07097 Eigenvalues --- 0.07110 0.07172 0.07194 0.07202 0.07206 Eigenvalues --- 0.07257 0.07307 0.07380 0.07383 0.07503 Eigenvalues --- 0.07581 0.07732 0.08018 0.08617 0.09227 Eigenvalues --- 0.09360 0.09505 0.09550 0.09604 0.09661 Eigenvalues --- 0.09769 0.10076 0.10607 0.11188 0.11268 Eigenvalues --- 0.11545 0.11722 0.12106 0.12497 0.12981 Eigenvalues --- 0.13039 0.13049 0.13304 0.13348 0.13505 Eigenvalues --- 0.13993 0.14212 0.14513 0.14575 0.15303 Eigenvalues --- 0.15603 0.15714 0.15750 0.15860 0.15884 Eigenvalues --- 0.15903 0.15952 0.15961 0.15975 0.15984 Eigenvalues --- 0.15989 0.15992 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16003 0.16007 0.16009 Eigenvalues --- 0.16012 0.16017 0.16021 0.16023 0.16035 Eigenvalues --- 0.16041 0.16053 0.16072 0.16088 0.16137 Eigenvalues --- 0.16166 0.16237 0.16325 0.16559 0.16897 Eigenvalues --- 0.17203 0.17254 0.17576 0.17788 0.18311 Eigenvalues --- 0.18360 0.19011 0.19097 0.19233 0.19411 Eigenvalues --- 0.19539 0.19969 0.20163 0.20241 0.20816 Eigenvalues --- 0.21052 0.21199 0.21627 0.21821 0.21860 Eigenvalues --- 0.22027 0.22398 0.22598 0.22770 0.22824 Eigenvalues --- 0.23018 0.23194 0.23288 0.23331 0.23489 Eigenvalues --- 0.23700 0.23739 0.23783 0.23813 0.23855 Eigenvalues --- 0.23899 0.23960 0.24173 0.24275 0.24470 Eigenvalues --- 0.24539 0.24652 0.24735 0.24749 0.24816 Eigenvalues --- 0.24907 0.24911 0.24921 0.24956 0.24963 Eigenvalues --- 0.24972 0.24983 0.24988 0.24998 0.25002 Eigenvalues --- 0.25007 0.25018 0.25028 0.25079 0.25115 Eigenvalues --- 0.25136 0.25157 0.25439 0.25602 0.25712 Eigenvalues --- 0.26125 0.26251 0.26314 0.26518 0.26759 Eigenvalues --- 0.27241 0.27644 0.27881 0.27989 0.28364 Eigenvalues --- 0.28592 0.28660 0.28743 0.28966 0.29156 Eigenvalues --- 0.29697 0.30184 0.30332 0.30561 0.30585 Eigenvalues --- 0.30739 0.31370 0.31504 0.31903 0.32263 Eigenvalues --- 0.32349 0.32442 0.32489 0.32549 0.32776 Eigenvalues --- 0.32975 0.33099 0.33202 0.33407 0.33849 Eigenvalues --- 0.33876 0.33908 0.33926 0.33933 0.33946 Eigenvalues --- 0.33954 0.33981 0.33987 0.34008 0.34043 Eigenvalues --- 0.34063 0.34111 0.34114 0.34138 0.34162 Eigenvalues --- 0.34181 0.34192 0.34197 0.34203 0.34213 Eigenvalues --- 0.34220 0.34232 0.34268 0.34279 0.34290 Eigenvalues --- 0.34320 0.34325 0.34332 0.34376 0.34390 Eigenvalues --- 0.34397 0.34413 0.34428 0.34446 0.34465 Eigenvalues --- 0.34469 0.34475 0.34489 0.34500 0.34510 Eigenvalues --- 0.34515 0.34527 0.34542 0.34562 0.34591 Eigenvalues --- 0.34612 0.34634 0.34724 0.34841 0.34912 Eigenvalues --- 0.35108 0.35516 0.35586 0.35652 0.35739 Eigenvalues --- 0.35766 0.36079 0.36117 0.36128 0.36274 Eigenvalues --- 0.36369 0.36524 0.36718 0.37508 0.37733 Eigenvalues --- 0.38753 0.38786 0.38869 0.39558 0.39733 Eigenvalues --- 0.40430 0.40620 0.41793 0.42103 0.42445 Eigenvalues --- 0.42945 0.43265 0.43767 0.44674 0.44773 Eigenvalues --- 0.45044 0.45203 0.45271 0.45357 0.45457 Eigenvalues --- 0.45639 0.45929 0.45960 0.46040 0.46072 Eigenvalues --- 0.46197 0.46592 0.47124 0.47463 0.47902 Eigenvalues --- 0.48153 0.48477 0.48675 0.48973 0.49111 Eigenvalues --- 0.49235 0.50208 0.50589 0.50784 0.51230 Eigenvalues --- 0.51466 0.51651 0.52272 0.52594 0.53299 Eigenvalues --- 0.53648 0.54265 0.56849 0.58245 0.61405 Eigenvalues --- 0.61723 0.62346 0.76988 0.79602 0.81341 Eigenvalues --- 0.82151 0.90599 0.90986 0.91684 0.92239 Eigenvalues --- 0.93203 0.93573 0.93821 1.04540 1.45306 Eigenvalues --- 4.21693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.83301906D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.12D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3278360786D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.53D-07 Info= 0 Equed=N FErr= 7.57D-10 BErr= 8.88D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.82D-07 Info= 0 Equed=N FErr= 6.37D-10 BErr= 4.49D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.07D-07 Info= 0 Equed=N FErr= 6.04D-10 BErr= 8.21D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.67D-07 Info= 0 Equed=N FErr= 2.73D-11 BErr= 6.08D-17 RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82678 0.15588 0.67501 0.13012 -1.75536 RFO-DIIS coefs: 0.68491 0.28267 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00254516 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 ITry= 1 IFail=0 DXMaxC= 3.21D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94325 -0.00006 0.00021 -0.00007 0.00014 1.94338 R2 2.76970 0.00001 0.00007 0.00006 0.00013 2.76983 R3 2.59416 -0.00012 0.00023 -0.00022 0.00000 2.59416 R4 2.06877 0.00000 0.00001 0.00000 0.00001 2.06878 R5 2.94784 -0.00013 0.00021 -0.00020 0.00001 2.94785 R6 2.89982 -0.00002 0.00001 -0.00007 -0.00006 2.89976 R7 2.07560 0.00002 -0.00009 0.00005 -0.00004 2.07556 R8 2.06707 0.00000 0.00004 -0.00001 0.00002 2.06709 R9 2.82890 -0.00003 0.00003 0.00000 0.00003 2.82893 R10 2.62217 0.00003 0.00004 0.00002 0.00006 2.62223 R11 2.60760 -0.00002 -0.00003 -0.00000 -0.00003 2.60757 R12 2.50804 0.00001 -0.00004 0.00002 -0.00001 2.50803 R13 2.03946 -0.00000 -0.00001 -0.00000 -0.00001 2.03945 R14 2.58774 0.00001 -0.00005 -0.00001 -0.00006 2.58768 R15 2.59446 0.00001 0.00003 0.00003 0.00006 2.59452 R16 3.74438 -0.00004 0.00002 -0.00007 -0.00004 3.74433 R17 2.03788 0.00000 -0.00000 -0.00001 -0.00001 2.03787 R18 2.31544 0.00009 -0.00005 0.00007 0.00002 2.31546 R19 2.58369 -0.00010 0.00020 -0.00022 -0.00002 2.58367 R20 1.91640 0.00002 0.00000 0.00003 0.00003 1.91643 R21 2.76264 -0.00003 0.00014 -0.00006 0.00008 2.76272 R22 2.59869 0.00005 0.00002 0.00011 0.00014 2.59883 R23 2.06866 -0.00000 0.00000 0.00000 0.00001 2.06867 R24 2.91298 -0.00001 -0.00009 -0.00002 -0.00011 2.91287 R25 2.91306 -0.00003 -0.00022 0.00011 -0.00011 2.91295 R26 2.06950 -0.00000 -0.00001 0.00000 -0.00000 2.06950 R27 2.06600 -0.00001 0.00002 -0.00001 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-0.00046 0.00065 0.00019 3.09849 D357 0.01570 0.00004 -0.00004 -0.00014 -0.00018 0.01552 D358 -3.13572 0.00004 -0.00034 -0.00010 -0.00044 -3.13616 D359 -3.09072 0.00000 0.00028 -0.00059 -0.00032 -3.09104 D360 0.04105 0.00000 -0.00002 -0.00055 -0.00058 0.04047 D361 -0.87227 -0.00001 0.00121 0.00058 0.00179 -0.87048 D362 1.21299 -0.00001 0.00142 0.00048 0.00189 1.21488 D363 -2.96452 -0.00000 0.00132 0.00059 0.00191 -2.96261 D364 2.22855 0.00003 0.00084 0.00111 0.00195 2.23050 D365 -1.96938 0.00003 0.00106 0.00100 0.00206 -1.96732 D366 0.13630 0.00004 0.00096 0.00111 0.00208 0.13837 D367 3.10793 -0.00001 0.00014 0.00027 0.00040 3.10833 D368 -0.01660 -0.00002 0.00024 0.00001 0.00025 -0.01635 D369 -0.02447 -0.00001 0.00041 0.00023 0.00064 -0.02383 D370 3.13418 -0.00002 0.00052 -0.00003 0.00049 3.13467 D371 -1.11590 -0.00007 -0.00010 -0.00035 -0.00045 -1.11635 D372 1.03150 -0.00002 0.00002 -0.00047 -0.00045 1.03105 D373 3.13090 -0.00004 -0.00011 -0.00033 -0.00044 3.13046 D374 2.01424 -0.00007 -0.00045 -0.00030 -0.00075 2.01349 D375 -2.12155 -0.00002 -0.00032 -0.00043 -0.00075 -2.12230 D376 -0.02215 -0.00004 -0.00046 -0.00028 -0.00074 -0.02289 D377 1.15635 0.00002 -0.00060 -0.00012 -0.00072 1.15563 D378 -3.03167 0.00001 -0.00038 -0.00029 -0.00066 -3.03233 D379 -0.94618 0.00001 -0.00043 -0.00014 -0.00058 -0.94676 D380 -1.05613 -0.00000 -0.00076 0.00009 -0.00068 -1.05681 D381 1.03904 -0.00002 -0.00054 -0.00008 -0.00062 1.03841 D382 3.12452 -0.00001 -0.00060 0.00006 -0.00054 3.12399 D383 3.11077 0.00000 -0.00066 -0.00006 -0.00072 3.11005 D384 -1.07725 -0.00001 -0.00043 -0.00023 -0.00066 -1.07791 D385 1.00823 -0.00001 -0.00049 -0.00009 -0.00057 1.00766 D386 0.02477 0.00000 0.00013 0.00009 0.00021 0.02498 D387 -3.13858 0.00000 -0.00010 0.00011 0.00001 -3.13857 D388 -3.11156 0.00000 0.00038 0.00011 0.00049 -3.11107 D389 0.00828 0.00000 0.00016 0.00013 0.00029 0.00857 D390 -0.01329 0.00000 -0.00026 0.00015 -0.00012 -0.01340 D391 3.14127 -0.00000 -0.00015 0.00022 0.00007 3.14134 D392 3.12299 0.00001 -0.00052 0.00012 -0.00040 3.12259 D393 -0.00564 0.00000 -0.00041 0.00019 -0.00021 -0.00585 D394 3.11211 -0.00000 -0.00007 -0.00040 -0.00047 3.11165 D395 -0.03284 0.00000 -0.00050 0.00009 -0.00041 -0.03325 D396 -0.00796 -0.00000 0.00015 -0.00042 -0.00027 -0.00822 D397 3.13027 0.00000 -0.00028 0.00007 -0.00021 3.13006 D398 0.00418 0.00000 -0.00038 0.00050 0.00013 0.00431 D399 3.12765 -0.00001 -0.00044 0.00023 -0.00021 3.12744 D400 -3.13388 -0.00000 0.00008 -0.00001 0.00007 -3.13381 D401 -0.01042 -0.00001 0.00001 -0.00028 -0.00026 -0.01068 D402 -1.07857 -0.00001 -0.00013 -0.00054 -0.00068 -1.07925 D403 1.01761 -0.00000 -0.00013 -0.00052 -0.00065 1.01696 D404 3.11442 -0.00001 -0.00016 -0.00053 -0.00069 3.11373 D405 2.05891 -0.00000 -0.00067 0.00005 -0.00062 2.05829 D406 -2.12810 0.00000 -0.00066 0.00007 -0.00059 -2.12869 D407 -0.03129 -0.00000 -0.00069 0.00006 -0.00063 -0.03191 D408 -3.12786 -0.00001 0.00062 -0.00039 0.00023 -3.12763 D409 0.00078 -0.00000 0.00051 -0.00046 0.00005 0.00083 D410 0.03036 -0.00000 0.00068 -0.00014 0.00054 0.03090 D411 -3.12418 0.00000 0.00056 -0.00021 0.00035 -3.12382 D412 -1.85110 -0.00000 0.00031 0.00054 0.00085 -1.85025 D413 0.30274 0.00000 0.00040 0.00049 0.00089 0.30364 D414 2.34831 0.00003 0.00060 0.00055 0.00115 2.34946 D415 1.26949 -0.00001 0.00024 0.00022 0.00046 1.26995 D416 -2.85986 -0.00000 0.00033 0.00018 0.00051 -2.85935 D417 -0.81429 0.00003 0.00053 0.00023 0.00076 -0.81353 D418 -2.20732 0.00005 -0.00328 0.00118 -0.00210 -2.20942 D419 -0.15104 0.00001 -0.00481 0.00140 -0.00341 -0.15445 D420 1.91048 0.00003 -0.00398 0.00131 -0.00267 1.90781 D421 1.92608 0.00003 -0.00338 0.00122 -0.00216 1.92392 D422 -2.30083 -0.00001 -0.00492 0.00144 -0.00347 -2.30430 D423 -0.23931 0.00000 -0.00408 0.00135 -0.00273 -0.24204 D424 -0.09744 0.00003 -0.00353 0.00129 -0.00224 -0.09968 D425 1.95884 -0.00001 -0.00507 0.00151 -0.00355 1.95529 D426 -2.26282 0.00001 -0.00423 0.00142 -0.00281 -2.26563 D427 0.63504 -0.00002 0.00293 -0.00164 0.00129 0.63634 D428 -2.54099 0.00002 0.00181 -0.00119 0.00062 -2.54036 D429 -1.46766 -0.00002 0.00384 -0.00201 0.00183 -1.46583 D430 1.63949 0.00001 0.00273 -0.00156 0.00116 1.64066 D431 2.81659 -0.00000 0.00380 -0.00167 0.00212 2.81871 D432 -0.35944 0.00004 0.00268 -0.00122 0.00146 -0.35799 D433 -0.59416 0.00001 0.00121 -0.00107 0.00014 -0.59402 D434 1.48017 0.00001 0.00126 -0.00110 0.00016 1.48033 D435 -2.73237 0.00002 0.00100 -0.00092 0.00008 -2.73230 D436 2.56147 -0.00004 0.00205 -0.00163 0.00042 2.56189 D437 -1.64738 -0.00003 0.00210 -0.00166 0.00044 -1.64694 D438 0.42326 -0.00002 0.00184 -0.00148 0.00035 0.42361 D439 -2.31232 -0.00001 -0.01241 -0.00103 -0.01345 -2.32576 D440 -0.18567 -0.00002 -0.01232 -0.00116 -0.01349 -0.19915 D441 1.93215 -0.00003 -0.01299 -0.00131 -0.01430 1.91784 D442 0.81599 -0.00002 -0.01056 -0.00191 -0.01248 0.80351 D443 2.94263 -0.00002 -0.01047 -0.00204 -0.01251 2.93012 D444 -1.22273 -0.00004 -0.01114 -0.00219 -0.01333 -1.23607 D445 -1.48263 -0.00001 0.00618 -0.00191 0.00427 -1.47836 D446 0.61716 -0.00003 0.00624 -0.00200 0.00423 0.62139 D447 2.72891 -0.00001 0.00634 -0.00197 0.00437 2.73328 D448 1.63792 0.00001 0.00665 -0.00221 0.00443 1.64235 D449 -2.54548 -0.00001 0.00670 -0.00230 0.00440 -2.54108 D450 -0.43373 0.00001 0.00681 -0.00227 0.00454 -0.42920 Item Value Threshold Converged? Maximum Force 0.000294 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.032146 0.010000 NO RMS Displacement 0.002545 0.006667 YES Predicted change in Energy=-1.685367D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 06:48:46 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.455796 6.371564 18.191433 2 1 0 21.891028 5.439811 18.190274 3 6 0 21.307175 6.939004 19.534670 4 1 0 20.240827 7.043842 19.759150 5 6 0 21.956730 5.983450 20.582709 6 1 0 23.048506 6.051617 20.484061 7 1 0 21.691555 6.361236 21.574419 8 6 0 21.520365 4.564400 20.390587 9 7 0 22.023045 3.826854 19.328117 10 6 0 21.345732 2.686494 19.375661 11 1 0 21.505994 1.867431 18.691417 12 7 0 20.440085 2.613176 20.400125 13 6 0 20.558485 3.820575 21.042926 14 1 0 19.956601 4.069029 21.902541 15 6 0 21.903797 8.344804 19.684397 16 8 0 21.644909 9.051051 20.651620 17 7 0 13.101045 3.043187 26.324446 18 1 0 13.589645 2.945579 27.207737 19 6 0 13.931032 2.844987 25.137352 20 1 0 14.237264 3.809326 24.719477 21 6 0 15.169867 2.009629 25.516098 22 1 0 14.851396 1.057543 25.953615 23 1 0 15.749097 1.777947 24.618272 24 16 0 16.294812 2.808486 26.724678 25 6 0 13.200970 2.113701 23.993522 26 8 0 13.512117 2.377188 22.829041 27 7 0 12.171623 3.579320 20.062627 28 1 0 12.896918 4.256793 20.256435 29 6 0 12.322340 2.755007 18.877211 30 1 0 11.491387 2.943419 18.189213 31 6 0 13.669309 3.030321 18.184190 32 1 0 14.490014 2.731349 18.842955 33 1 0 13.717951 2.423854 17.276176 34 16 0 13.896800 4.814501 17.782144 35 6 0 12.252697 1.244670 19.182912 36 8 0 11.759266 0.468583 18.355674 37 7 0 12.821855 0.847474 20.343391 38 1 0 13.075697 1.532509 21.057220 39 6 0 12.848424 -0.565737 20.725803 40 1 0 12.979952 -1.140947 19.805406 41 6 0 14.003353 -0.892511 21.689131 42 1 0 13.878170 -0.323924 22.613812 43 1 0 13.900614 -1.953468 21.952987 44 6 0 15.364093 -0.646282 21.114364 45 7 0 15.909735 -1.470992 20.147255 46 6 0 17.102796 -0.951323 19.922665 47 1 0 17.820501 -1.367817 19.231571 48 7 0 17.400323 0.157900 20.696121 49 6 0 16.272249 0.347531 21.443505 50 1 0 16.172282 1.164466 22.139416 51 6 0 11.466247 -0.885681 21.331324 52 8 0 11.220617 -0.834915 22.541391 53 26 0 19.019434 1.254751 20.649998 54 6 0 20.751738 -1.045513 18.814234 55 6 0 20.302786 0.028664 23.510816 56 6 0 17.261647 3.627481 22.446209 57 6 0 17.700250 2.542528 17.753347 58 7 0 20.261135 -0.182239 21.068175 59 6 0 20.905381 -1.044221 20.190416 60 6 0 21.753285 -1.985548 20.909766 61 6 0 21.613166 -1.683879 22.239902 62 6 0 20.691140 -0.563886 22.322856 63 6 0 22.256551 -2.364238 23.408656 64 6 0 22.608462 -3.038995 20.268808 65 6 0 24.039332 -2.561094 19.893236 66 6 0 25.117584 -2.793976 20.977978 67 8 0 26.241692 -2.276047 20.746645 68 8 0 24.852950 -3.499924 21.989919 69 7 0 18.815799 1.744069 22.612291 70 6 0 19.429064 1.106592 23.651347 71 6 0 19.054436 1.692839 24.918885 72 6 0 18.188420 2.722721 24.623500 73 6 0 18.049132 2.736319 23.172606 74 6 0 19.550275 1.223212 26.256248 75 6 0 17.503479 3.674590 25.559688 76 6 0 18.455775 4.495380 26.441877 77 7 0 17.732943 2.815555 20.183947 78 6 0 17.115756 3.661741 21.061303 79 6 0 16.274199 4.608197 20.359202 80 6 0 16.408846 4.320285 19.019273 81 6 0 17.320221 3.182466 18.942080 82 6 0 15.418528 5.638170 21.039432 83 6 0 15.773927 4.982266 17.830464 84 6 0 16.085752 6.481215 17.689840 85 7 0 19.177386 0.809309 18.667010 86 6 0 18.542164 1.452833 17.625115 87 6 0 18.906564 0.839441 16.355714 88 6 0 19.777593 -0.174840 16.645395 89 6 0 19.926934 -0.167163 18.100950 90 6 0 18.391693 1.273677 15.015799 91 6 0 20.463767 -1.153285 15.741159 92 6 0 19.877936 -2.593416 15.806433 93 6 0 20.970809 -3.691055 16.098664 94 8 0 21.886204 -3.348319 16.892888 95 8 0 20.766869 -4.786491 15.530014 96 1 0 17.301198 1.162788 14.943079 97 1 0 18.622391 2.327617 14.807133 98 1 0 18.835246 0.674495 14.215053 99 1 0 14.811350 5.176507 21.829964 100 1 0 16.021628 6.425984 21.511621 101 1 0 14.736868 6.120120 20.334710 102 1 0 19.654633 0.132761 26.280728 103 1 0 20.536901 1.643987 26.497216 104 1 0 18.859172 1.502039 27.056186 105 1 0 22.538874 -1.644539 24.187635 106 1 0 21.573183 -3.091533 23.872790 107 1 0 23.162676 -2.892965 23.086600 108 1 0 19.155764 -2.671596 16.630432 109 1 0 19.336104 -2.846817 14.889796 110 1 0 15.734910 7.051142 18.554789 111 1 0 17.166684 6.634999 17.599095 112 1 0 15.605225 6.891401 16.793411 113 1 0 19.056406 3.856368 27.095227 114 1 0 19.142345 5.058125 25.800327 115 1 0 17.900748 5.205649 27.065581 116 1 0 24.358426 -3.104056 18.994603 117 1 0 24.046752 -1.500738 19.616629 118 1 0 20.427738 -0.783232 14.709271 119 1 0 21.519870 -1.229619 16.022181 120 1 0 22.721038 -3.884056 20.954232 121 1 0 22.126878 -3.405156 19.354563 122 1 0 17.284529 2.927633 16.828741 123 1 0 16.701094 4.370534 23.002249 124 1 0 20.727545 -0.386709 24.417459 125 1 0 21.293539 -1.796513 18.236403 126 1 0 16.123302 4.491147 16.920107 127 1 0 16.893043 4.377706 24.988353 128 6 0 20.469041 6.574708 17.258939 129 8 0 19.639303 7.477160 17.349128 130 6 0 20.470942 5.577876 16.109064 131 1 0 21.481577 5.256203 15.837870 132 1 0 19.912462 4.683871 16.414243 133 1 0 19.974744 6.022906 15.243751 134 7 0 22.797607 8.704929 18.714502 135 1 0 22.814060 8.170974 17.856936 136 1 0 23.106996 9.666155 18.703412 137 6 0 12.049392 3.929031 26.300104 138 8 0 11.604698 4.397561 25.261441 139 6 0 11.459357 4.278134 27.660508 140 1 0 10.369745 4.211821 27.598284 141 1 0 11.815081 3.632094 28.469383 142 1 0 11.712986 5.316514 27.901683 143 7 0 12.337108 1.148340 24.360426 144 1 0 11.921124 0.509203 23.673539 145 1 0 12.117735 1.025619 25.337843 146 6 0 10.969011 3.673727 20.708865 147 8 0 10.015169 2.962167 20.404546 148 6 0 10.914709 4.692625 21.834710 149 1 0 11.291112 4.257657 22.766428 150 1 0 11.514579 5.583286 21.615787 151 1 0 9.873616 4.984911 21.988296 152 7 0 10.523805 -1.198459 20.402263 153 1 0 10.718279 -0.897663 19.445973 154 1 0 9.562177 -1.152943 20.717550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243513 0.0160358 0.0153297 Leave Link 202 at Tue Apr 1 06:48:46 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18658.7455184286 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 06:48:46 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74633 LenP2D= 215323. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1282 1290 1298 1304 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 06:48:49 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 06:48:49 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.001511 -0.001135 -0.001122 Rot= 1.000000 -0.000002 0.000016 -0.000023 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92675497303 Leave Link 401 at Tue Apr 1 06:49:00 2025, MaxMem= 4026531840 cpu: 183.3 elap: 10.3 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80094184668 DIIS: error= 4.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80094184668 IErMin= 1 ErrMin= 4.27D-04 ErrMax= 4.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-05 BMatP= 4.52D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 RMSDP=8.58D-06 MaxDP=1.59D-03 OVMax= 2.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.58D-06 CP: 1.00D+00 E= -4819.80103230518 Delta-E= -0.000090458496 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80103230518 IErMin= 2 ErrMin= 4.24D-05 ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-07 BMatP= 4.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-01 0.107D+01 Coeff: -0.671D-01 0.107D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=1.50D-03 DE=-9.05D-05 OVMax= 6.67D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.57D-06 CP: 1.00D+00 1.05D+00 E= -4819.80098866457 Delta-E= 0.000043640608 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80103230518 IErMin= 2 ErrMin= 4.24D-05 ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-05 BMatP= 9.65D-07 IDIUse=3 WtCom= 3.72D-01 WtEn= 6.28D-01 Coeff-Com: -0.684D-01 0.996D+00 0.727D-01 Coeff-En: 0.000D+00 0.958D+00 0.420D-01 Coeff: -0.255D-01 0.972D+00 0.535D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.08D-06 MaxDP=2.00D-03 DE= 4.36D-05 OVMax= 7.74D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.08D+00 -4.11D-02 E= -4819.80102925522 Delta-E= -0.000040590650 Rises=F Damp=F DIIS: error= 8.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80103230518 IErMin= 2 ErrMin= 4.24D-05 ErrMax= 8.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-06 BMatP= 9.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-01 0.724D+00 0.990D-01 0.236D+00 Coeff: -0.588D-01 0.724D+00 0.990D-01 0.236D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=4.61D-04 DE=-4.06D-05 OVMax= 1.99D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.11D+00 -9.84D-02 2.74D-01 E= -4819.80103184928 Delta-E= -0.000002594061 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80103230518 IErMin= 2 ErrMin= 4.24D-05 ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 9.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-01 0.469D+00 0.108D+00 0.213D+00 0.250D+00 Coeff: -0.396D-01 0.469D+00 0.108D+00 0.213D+00 0.250D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=4.91D-04 DE=-2.59D-06 OVMax= 3.36D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.12D+00 6.47D-02 3.93D-01 -1.75D-01 E= -4819.80103269668 Delta-E= -0.000000847398 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4819.80103269668 IErMin= 6 ErrMin= 3.26D-05 ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-07 BMatP= 9.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-01 0.327D+00 0.918D-01 0.172D+00 0.278D+00 0.160D+00 Coeff: -0.284D-01 0.327D+00 0.918D-01 0.172D+00 0.278D+00 0.160D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=3.77D-04 DE=-8.47D-07 OVMax= 1.97D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.27D-07 CP: 1.00D+00 1.11D+00 1.93D-01 1.49D-01 5.06D-01 CP: 3.53D-01 E= -4819.80103314460 Delta-E= -0.000000447915 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80103314460 IErMin= 7 ErrMin= 3.10D-05 ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-07 BMatP= 8.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.112D+00 0.411D-01 0.127D+00 0.237D+00 0.218D+00 Coeff-Com: 0.275D+00 Coeff: -0.107D-01 0.112D+00 0.411D-01 0.127D+00 0.237D+00 0.218D+00 Coeff: 0.275D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.10D-04 DE=-4.48D-07 OVMax= 1.27D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 1.12D+00 5.80D-02 3.27D-01 4.36D-01 CP: 5.45D-01 5.19D-01 E= -4819.80103394488 Delta-E= -0.000000800286 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80103394488 IErMin= 8 ErrMin= 4.76D-06 ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 5.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.266D-01 0.226D-01 0.729D-01 0.130D+00 0.127D+00 Coeff-Com: 0.207D+00 0.418D+00 Coeff: -0.317D-02 0.266D-01 0.226D-01 0.729D-01 0.130D+00 0.127D+00 Coeff: 0.207D+00 0.418D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=4.13D-05 DE=-8.00D-07 OVMax= 2.01D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.12D+00 7.73D-02 2.98D-01 4.97D-01 CP: 6.01D-01 6.92D-01 8.53D-01 E= -4819.80103397496 Delta-E= -0.000000030075 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80103397496 IErMin= 9 ErrMin= 4.12D-06 ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-09 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-03-0.116D-01 0.986D-02 0.336D-01 0.307D-01 0.328D-01 Coeff-Com: 0.706D-01 0.357D+00 0.477D+00 Coeff: 0.483D-03-0.116D-01 0.986D-02 0.336D-01 0.307D-01 0.328D-01 Coeff: 0.706D-01 0.357D+00 0.477D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=4.04D-05 DE=-3.01D-08 OVMax= 1.91D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.93D-08 CP: 1.00D+00 1.13D+00 7.69D-02 3.00D-01 5.31D-01 CP: 6.74D-01 7.83D-01 1.20D+00 9.16D-01 E= -4819.80103398720 Delta-E= -0.000000012245 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80103398720 IErMin=10 ErrMin= 3.49D-06 ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-09 BMatP= 7.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.198D-01 0.303D-02 0.124D-01-0.260D-01-0.230D-01 Coeff-Com: -0.274D-01 0.180D+00 0.413D+00 0.487D+00 Coeff: 0.149D-02-0.198D-01 0.303D-02 0.124D-01-0.260D-01-0.230D-01 Coeff: -0.274D-01 0.180D+00 0.413D+00 0.487D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=3.67D-05 DE=-1.22D-08 OVMax= 1.74D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.22D-08 CP: 1.00D+00 1.13D+00 7.89D-02 2.99D-01 5.61D-01 CP: 7.39D-01 8.86D-01 1.40D+00 1.32D+00 1.08D+00 E= -4819.80103399552 Delta-E= -0.000000008320 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80103399552 IErMin=11 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 3.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-03-0.765D-02-0.365D-03 0.403D-02-0.392D-01-0.392D-01 Coeff-Com: -0.738D-01-0.242D-01 0.448D-01 0.270D+00 0.865D+00 Coeff: 0.720D-03-0.765D-02-0.365D-03 0.403D-02-0.392D-01-0.392D-01 Coeff: -0.738D-01-0.242D-01 0.448D-01 0.270D+00 0.865D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=4.77D-05 DE=-8.32D-09 OVMax= 2.24D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 1.13D+00 7.59D-02 3.00D-01 6.00D-01 CP: 8.23D-01 9.96D-01 1.73D+00 1.70D+00 1.61D+00 CP: 1.17D+00 E= -4819.80103400008 Delta-E= -0.000000004555 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80103400008 IErMin=12 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.424D-02-0.954D-03 0.119D-02-0.271D-01-0.292D-01 Coeff-Com: -0.619D-01-0.120D+00-0.191D+00-0.456D-01 0.822D+00 0.649D+00 Coeff: -0.185D-03 0.424D-02-0.954D-03 0.119D-02-0.271D-01-0.292D-01 Coeff: -0.619D-01-0.120D+00-0.191D+00-0.456D-01 0.822D+00 0.649D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=4.06D-05 DE=-4.55D-09 OVMax= 1.91D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.14D+00 7.73D-02 2.97D-01 6.36D-01 CP: 8.91D-01 1.11D+00 2.00D+00 2.04D+00 2.01D+00 CP: 1.85D+00 9.99D-01 E= -4819.80103400212 Delta-E= -0.000000002045 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80103400212 IErMin=13 ErrMin= 4.81D-07 ErrMax= 4.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 6.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-03 0.543D-02-0.655D-03 0.169D-02-0.115D-01-0.114D-01 Coeff-Com: -0.292D-01-0.835D-01-0.159D+00-0.114D+00 0.402D+00 0.505D+00 Coeff-Com: 0.495D+00 Coeff: -0.342D-03 0.543D-02-0.655D-03 0.169D-02-0.115D-01-0.114D-01 Coeff: -0.292D-01-0.835D-01-0.159D+00-0.114D+00 0.402D+00 0.505D+00 Coeff: 0.495D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=1.36D-05 DE=-2.04D-09 OVMax= 6.45D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.14D+00 7.69D-02 2.98D-01 6.44D-01 CP: 9.18D-01 1.14D+00 2.09D+00 2.16D+00 2.18D+00 CP: 2.05D+00 1.42D+00 9.44D-01 E= -4819.80103400343 Delta-E= -0.000000001313 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80103400343 IErMin=14 ErrMin= 4.62D-07 ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03 0.363D-02-0.537D-03 0.164D-02-0.372D-02-0.327D-02 Coeff-Com: -0.993D-02-0.422D-01-0.884D-01-0.852D-01 0.142D+00 0.275D+00 Coeff-Com: 0.442D+00 0.369D+00 Coeff: -0.249D-03 0.363D-02-0.537D-03 0.164D-02-0.372D-02-0.327D-02 Coeff: -0.993D-02-0.422D-01-0.884D-01-0.852D-01 0.142D+00 0.275D+00 Coeff: 0.442D+00 0.369D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=3.56D-06 DE=-1.31D-09 OVMax= 1.68D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 5.17D-09 CP: 1.00D+00 1.14D+00 7.73D-02 2.98D-01 6.47D-01 CP: 9.24D-01 1.15D+00 2.11D+00 2.20D+00 2.23D+00 CP: 2.15D+00 1.55D+00 1.30D+00 8.69D-01 E= -4819.80103400286 Delta-E= 0.000000000575 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4819.80103400343 IErMin=15 ErrMin= 2.64D-07 ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-11 BMatP= 6.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-05-0.149D-03-0.758D-03 0.115D-02 0.264D-02 0.231D-02 Coeff-Com: 0.801D-02 0.945D-02 0.128D-01-0.448D-02-0.939D-01-0.479D-01 Coeff-Com: 0.927D-01 0.227D+00 0.791D+00 Coeff: -0.671D-05-0.149D-03-0.758D-03 0.115D-02 0.264D-02 0.231D-02 Coeff: 0.801D-02 0.945D-02 0.128D-01-0.448D-02-0.939D-01-0.479D-01 Coeff: 0.927D-01 0.227D+00 0.791D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=4.71D-06 DE= 5.75D-10 OVMax= 1.05D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 3.49D-09 CP: 1.00D+00 1.14D+00 7.70D-02 2.98D-01 6.48D-01 CP: 9.27D-01 1.15D+00 2.13D+00 2.22D+00 2.26D+00 CP: 2.26D+00 1.80D+00 1.66D+00 1.37D+00 1.32D+00 E= -4819.80103400273 Delta-E= 0.000000000127 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4819.80103400343 IErMin=16 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 5.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.180D-02-0.740D-03 0.442D-03 0.384D-02 0.282D-02 Coeff-Com: 0.118D-01 0.260D-01 0.492D-01 0.380D-01-0.141D+00-0.161D+00 Coeff-Com: -0.114D+00-0.173D-01 0.651D+00 0.654D+00 Coeff: 0.109D-03-0.180D-02-0.740D-03 0.442D-03 0.384D-02 0.282D-02 Coeff: 0.118D-01 0.260D-01 0.492D-01 0.380D-01-0.141D+00-0.161D+00 Coeff: -0.114D+00-0.173D-01 0.651D+00 0.654D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=3.43D-06 DE= 1.27D-10 OVMax= 9.32D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.02D-09 CP: 1.00D+00 1.14D+00 7.72D-02 2.97D-01 6.49D-01 CP: 9.28D-01 1.15D+00 2.13D+00 2.23D+00 2.28D+00 CP: 2.33D+00 2.01D+00 2.00D+00 1.75D+00 1.97D+00 CP: 1.22D+00 E= -4819.80103400302 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -4819.80103400343 IErMin=17 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.166D-02-0.591D-03-0.158D-03 0.233D-02 0.134D-02 Coeff-Com: 0.744D-02 0.183D-01 0.379D-01 0.412D-01-0.845D-01-0.127D+00 Coeff-Com: -0.159D+00-0.188D+00 0.157D+00 0.648D+00 0.646D+00 Coeff: 0.111D-03-0.166D-02-0.591D-03-0.158D-03 0.233D-02 0.134D-02 Coeff: 0.744D-02 0.183D-01 0.379D-01 0.412D-01-0.845D-01-0.127D+00 Coeff: -0.159D+00-0.188D+00 0.157D+00 0.648D+00 0.646D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=3.84D-06 DE=-2.84D-10 OVMax= 8.96D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.03D-09 CP: 1.00D+00 1.14D+00 7.70D-02 2.97D-01 6.49D-01 CP: 9.28D-01 1.15D+00 2.14D+00 2.24D+00 2.29D+00 CP: 2.40D+00 2.21D+00 2.34D+00 2.15D+00 2.57D+00 CP: 2.11D+00 1.05D+00 E= -4819.80103400348 Delta-E= -0.000000000462 Rises=F Damp=F DIIS: error= 7.55D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.80103400348 IErMin=18 ErrMin= 7.55D-08 ErrMax= 7.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-04-0.423D-03-0.211D-03-0.318D-03-0.257D-03-0.607D-03 Coeff-Com: -0.197D-03 0.341D-03 0.385D-02 0.184D-01 0.132D-01-0.107D-01 Coeff-Com: -0.684D-01-0.191D+00-0.264D+00 0.200D+00 0.620D+00 0.680D+00 Coeff: 0.362D-04-0.423D-03-0.211D-03-0.318D-03-0.257D-03-0.607D-03 Coeff: -0.197D-03 0.341D-03 0.385D-02 0.184D-01 0.132D-01-0.107D-01 Coeff: -0.684D-01-0.191D+00-0.264D+00 0.200D+00 0.620D+00 0.680D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.84D-09 MaxDP=2.57D-06 DE=-4.62D-10 OVMax= 6.67D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.38D-09 CP: 1.00D+00 1.14D+00 7.69D-02 2.98D-01 6.48D-01 CP: 9.26D-01 1.15D+00 2.13D+00 2.24D+00 2.29D+00 CP: 2.44D+00 2.35D+00 2.58D+00 2.47D+00 3.00D+00 CP: 2.73D+00 1.72D+00 1.07D+00 E= -4819.80103400389 Delta-E= -0.000000000411 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80103400389 IErMin=19 ErrMin= 3.00D-08 ErrMax= 3.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-13 BMatP= 2.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-04 0.274D-03-0.118D-04-0.264D-03-0.890D-03-0.978D-03 Coeff-Com: -0.231D-02-0.675D-02-0.116D-01-0.801D-04 0.369D-01 0.367D-01 Coeff-Com: 0.661D-02-0.904D-01-0.244D+00-0.690D-01 0.252D+00 0.504D+00 Coeff-Com: 0.590D+00 Coeff: -0.113D-04 0.274D-03-0.118D-04-0.264D-03-0.890D-03-0.978D-03 Coeff: -0.231D-02-0.675D-02-0.116D-01-0.801D-04 0.369D-01 0.367D-01 Coeff: 0.661D-02-0.904D-01-0.244D+00-0.690D-01 0.252D+00 0.504D+00 Coeff: 0.590D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=1.20D-06 DE=-4.11D-10 OVMax= 3.02D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.40D-09 CP: 1.00D+00 1.14D+00 7.69D-02 2.98D-01 6.48D-01 CP: 9.26D-01 1.15D+00 2.13D+00 2.24D+00 2.29D+00 CP: 2.46D+00 2.41D+00 2.69D+00 2.60D+00 3.00D+00 CP: 3.00D+00 2.01D+00 1.46D+00 1.37D+00 E= -4819.80103400469 Delta-E= -0.000000000800 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4819.80103400469 IErMin=20 ErrMin= 2.08D-08 ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-13 BMatP= 6.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.248D-03 0.389D-04-0.132D-03-0.474D-03-0.497D-03 Coeff-Com: -0.120D-02-0.425D-02-0.806D-02-0.278D-02 0.193D-01 0.251D-01 Coeff-Com: 0.181D-01-0.230D-01-0.909D-01-0.755D-01 0.351D-01 0.159D+00 Coeff-Com: 0.369D+00 0.581D+00 Coeff: -0.137D-04 0.248D-03 0.389D-04-0.132D-03-0.474D-03-0.497D-03 Coeff: -0.120D-02-0.425D-02-0.806D-02-0.278D-02 0.193D-01 0.251D-01 Coeff: 0.181D-01-0.230D-01-0.909D-01-0.755D-01 0.351D-01 0.159D+00 Coeff: 0.369D+00 0.581D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.22D-09 MaxDP=2.16D-07 DE=-8.00D-10 OVMax= 1.01D-06 SCF Done: E(RB3LYP) = -4819.80103400 A.U. after 20 cycles NFock= 20 Conv=0.12D-08 -V/T= 2.0168 KE= 4.740362190095D+03 PE=-4.868570298105D+04 EE= 2.046679423853D+04 Leave Link 502 at Tue Apr 1 06:56:25 2025, MaxMem= 4026531840 cpu: 7991.0 elap: 444.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 06:56:25 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74633 LenP2D= 215323. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 06:56:26 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 06:56:26 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 06:57:44 2025, MaxMem= 4026531840 cpu: 1418.1 elap: 78.9 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61974105D+01 1.77048929D+00-7.27787209D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000164405 -0.000039518 -0.000045331 2 1 -0.000020709 0.000079068 -0.000000931 3 6 0.000071520 0.000006598 0.000127295 4 1 -0.000015153 -0.000015016 -0.000033922 5 6 -0.000116539 0.000063479 -0.000066005 6 1 0.000030764 -0.000011755 -0.000002261 7 1 0.000026134 0.000026243 -0.000011731 8 6 0.000094797 -0.000000782 0.000025578 9 7 -0.000053875 0.000052330 -0.000041014 10 6 0.000084247 -0.000088213 0.000072985 11 1 -0.000005261 0.000015687 -0.000015563 12 7 -0.000098403 0.000040266 -0.000038620 13 6 -0.000033009 0.000010072 -0.000034242 14 1 0.000038404 -0.000022011 0.000035811 15 6 0.000249751 -0.000073524 -0.000121518 16 8 -0.000082110 0.000026849 0.000068656 17 7 0.000013950 -0.000032828 -0.000049250 18 1 0.000023045 -0.000007417 0.000009679 19 6 0.000055517 0.000020420 0.000089945 20 1 -0.000018178 -0.000000466 0.000003047 21 6 -0.000093138 -0.000003304 -0.000026870 22 1 -0.000000461 0.000006847 0.000021259 23 1 -0.000017397 0.000003508 0.000007239 24 16 0.000093449 -0.000015289 -0.000022572 25 6 -0.000159629 0.000046774 0.000008635 26 8 0.000047016 -0.000025881 -0.000004449 27 7 -0.000097368 0.000045202 -0.000025447 28 1 0.000012069 -0.000029529 0.000053585 29 6 0.000148813 0.000022832 -0.000100322 30 1 -0.000028174 -0.000014109 0.000040030 31 6 -0.000033423 0.000051172 0.000006659 32 1 0.000012496 -0.000036578 0.000022598 33 1 0.000012531 -0.000000127 0.000002162 34 16 0.000022428 0.000010166 0.000016536 35 6 -0.000244382 -0.000130942 -0.000112537 36 8 0.000089714 0.000045660 0.000075918 37 7 0.000100128 -0.000086573 0.000037289 38 1 -0.000019176 -0.000025830 0.000033347 39 6 0.000006895 0.000093399 -0.000075485 40 1 -0.000020728 0.000026814 0.000012530 41 6 0.000021192 -0.000043550 0.000044441 42 1 -0.000020319 0.000026452 0.000008104 43 1 0.000018250 0.000003736 -0.000013818 44 6 -0.000092488 0.000001495 -0.000030478 45 7 0.000001835 -0.000014380 0.000040086 46 6 0.000027007 -0.000047799 -0.000080343 47 1 -0.000009508 0.000008723 0.000008224 48 7 -0.000134212 0.000075990 0.000212184 49 6 0.000185140 -0.000029167 -0.000068649 50 1 0.000002529 -0.000022817 0.000006061 51 6 0.000001640 0.000090737 -0.000040975 52 8 -0.000004486 -0.000096124 -0.000012025 53 26 -0.000046939 0.000168620 -0.000202128 54 6 0.000027187 0.000011014 0.000055562 55 6 -0.000004670 0.000017080 0.000067006 56 6 -0.000004438 0.000000734 -0.000039216 57 6 0.000025228 -0.000046222 -0.000058006 58 7 0.000015030 -0.000083298 0.000115244 59 6 -0.000044557 -0.000022918 -0.000091116 60 6 0.000059464 -0.000049845 0.000083360 61 6 0.000022003 0.000000442 -0.000064847 62 6 0.000046001 0.000024132 -0.000116557 63 6 0.000039349 0.000015958 -0.000005273 64 6 0.000061534 0.000160019 0.000001844 65 6 -0.000016809 -0.000018003 -0.000075560 66 6 -0.000123708 -0.000150661 0.000095450 67 8 0.000111897 0.000058461 0.000001779 68 8 0.000001802 0.000081535 -0.000111505 69 7 -0.000042445 -0.000032678 0.000057562 70 6 -0.000004545 -0.000042230 -0.000021727 71 6 0.000001092 0.000012172 0.000018640 72 6 0.000002365 0.000012482 -0.000019599 73 6 0.000000983 -0.000019026 -0.000003541 74 6 -0.000000826 0.000010831 0.000006749 75 6 0.000029035 0.000015870 0.000033835 76 6 0.000001067 -0.000018200 0.000000512 77 7 0.000101940 -0.000151071 -0.000119412 78 6 0.000048080 0.000017897 0.000044453 79 6 -0.000081741 -0.000060729 0.000042163 80 6 0.000068328 0.000039041 -0.000010875 81 6 -0.000114512 0.000008865 0.000091525 82 6 0.000012368 0.000018341 -0.000037332 83 6 0.000024343 -0.000004780 -0.000024406 84 6 -0.000033426 0.000033988 -0.000032419 85 7 0.000032158 0.000008683 0.000052666 86 6 -0.000014476 0.000006213 -0.000089834 87 6 -0.000051395 0.000024437 0.000124914 88 6 -0.000032547 0.000032052 -0.000210815 89 6 0.000044304 -0.000002369 0.000100345 90 6 0.000025037 -0.000012010 -0.000031424 91 6 0.000004675 0.000013019 0.000052725 92 6 0.000147230 -0.000048394 -0.000007877 93 6 -0.000031847 0.000213805 0.000271982 94 8 -0.000081337 0.000009817 -0.000115494 95 8 -0.000005425 -0.000135671 -0.000129696 96 1 0.000000308 0.000000182 -0.000010212 97 1 -0.000005613 -0.000003216 0.000012451 98 1 0.000000376 -0.000006191 0.000011155 99 1 -0.000006167 0.000024328 0.000013254 100 1 -0.000001792 -0.000006515 0.000003601 101 1 -0.000011993 -0.000026464 0.000015167 102 1 -0.000011387 -0.000006854 0.000002191 103 1 -0.000000188 -0.000007875 -0.000007883 104 1 0.000003876 -0.000003041 -0.000003491 105 1 0.000006838 -0.000022736 -0.000032075 106 1 -0.000041666 -0.000020086 0.000021267 107 1 -0.000008338 0.000041521 0.000011057 108 1 -0.000039044 -0.000013001 0.000009222 109 1 0.000002295 0.000009936 0.000002779 110 1 0.000013636 0.000005960 -0.000006438 111 1 0.000014237 -0.000024533 0.000023558 112 1 -0.000005048 0.000007660 0.000004997 113 1 -0.000004772 0.000007922 -0.000001923 114 1 -0.000003254 0.000000217 -0.000001996 115 1 -0.000001042 -0.000001443 -0.000001372 116 1 0.000005997 -0.000030012 0.000016412 117 1 -0.000043276 0.000013116 0.000057899 118 1 0.000009662 -0.000005849 -0.000013735 119 1 -0.000020396 -0.000008099 -0.000016471 120 1 -0.000041199 -0.000044030 0.000017741 121 1 0.000015409 -0.000046314 0.000006687 122 1 0.000007198 -0.000004542 0.000003644 123 1 0.000007933 0.000021175 0.000008578 124 1 -0.000008745 0.000001186 0.000003006 125 1 -0.000025854 0.000009471 0.000035448 126 1 -0.000001872 0.000004708 0.000010825 127 1 -0.000010378 0.000006147 -0.000024263 128 6 0.000132573 -0.000256900 0.000204322 129 8 -0.000053592 0.000135174 -0.000063084 130 6 -0.000050377 0.000000283 -0.000056566 131 1 0.000009542 0.000024903 -0.000022918 132 1 0.000023501 0.000029748 0.000017346 133 1 0.000012741 -0.000005799 -0.000027440 134 7 -0.000218195 0.000054173 0.000015469 135 1 0.000053500 -0.000021240 0.000018365 136 1 0.000048035 -0.000017575 0.000017335 137 6 -0.000019040 0.000095661 -0.000018125 138 8 -0.000015097 -0.000050063 0.000007649 139 6 -0.000002729 -0.000025598 -0.000002723 140 1 0.000003233 0.000030484 -0.000005149 141 1 -0.000014436 -0.000007122 -0.000010442 142 1 0.000013141 -0.000008510 0.000017657 143 7 0.000024336 -0.000034705 0.000077934 144 1 0.000015054 0.000030383 -0.000107878 145 1 0.000033867 0.000032393 0.000017887 146 6 0.000023831 -0.000070722 0.000056025 147 8 0.000022862 0.000052374 0.000001481 148 6 -0.000035920 -0.000018107 -0.000060289 149 1 0.000028118 -0.000016631 0.000013567 150 1 0.000015311 0.000013082 0.000024746 151 1 -0.000009823 0.000027609 -0.000020237 152 7 0.000057192 0.000053235 -0.000030439 153 1 -0.000024837 -0.000001020 0.000077037 154 1 0.000005883 -0.000022636 -0.000027793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271982 RMS 0.000059917 Leave Link 716 at Tue Apr 1 06:57:45 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000362888 RMS 0.000042918 Search for a local minimum. Step number 46 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42918D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 DE= -1.66D-06 DEPred=-1.69D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 1.1382D+00 1.2876D-01 Trust test= 9.85D-01 RLast= 4.29D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 0 ITU= -1 1 1 -1 -1 0 Eigenvalues --- 0.00018 0.00056 0.00085 0.00198 0.00250 Eigenvalues --- 0.00264 0.00278 0.00297 0.00321 0.00334 Eigenvalues --- 0.00386 0.00445 0.00450 0.00491 0.00509 Eigenvalues --- 0.00562 0.00591 0.00662 0.00714 0.00727 Eigenvalues --- 0.00767 0.00780 0.00790 0.00814 0.00836 Eigenvalues --- 0.00943 0.00977 0.00997 0.01042 0.01104 Eigenvalues --- 0.01123 0.01168 0.01256 0.01281 0.01297 Eigenvalues --- 0.01332 0.01345 0.01366 0.01397 0.01416 Eigenvalues --- 0.01421 0.01434 0.01471 0.01493 0.01511 Eigenvalues --- 0.01529 0.01574 0.01593 0.01605 0.01654 Eigenvalues --- 0.01680 0.01706 0.01773 0.01779 0.01822 Eigenvalues --- 0.01838 0.01872 0.01900 0.01910 0.01934 Eigenvalues --- 0.01949 0.01957 0.01969 0.01989 0.01999 Eigenvalues --- 0.02015 0.02043 0.02061 0.02073 0.02089 Eigenvalues --- 0.02101 0.02111 0.02124 0.02148 0.02172 Eigenvalues --- 0.02178 0.02196 0.02206 0.02217 0.02236 Eigenvalues --- 0.02324 0.02347 0.02379 0.02440 0.02509 Eigenvalues --- 0.02586 0.02601 0.02719 0.02785 0.02882 Eigenvalues --- 0.03021 0.03163 0.03173 0.03362 0.03410 Eigenvalues --- 0.03656 0.03880 0.03907 0.03980 0.04145 Eigenvalues --- 0.04203 0.04420 0.04471 0.04593 0.04648 Eigenvalues --- 0.04756 0.04780 0.04846 0.04989 0.05004 Eigenvalues --- 0.05069 0.05140 0.05194 0.05347 0.05365 Eigenvalues --- 0.05415 0.05420 0.05436 0.05455 0.05522 Eigenvalues --- 0.05610 0.05650 0.05656 0.05733 0.05751 Eigenvalues --- 0.05845 0.05961 0.06002 0.06063 0.06214 Eigenvalues --- 0.06279 0.06435 0.06679 0.06715 0.06864 Eigenvalues --- 0.06931 0.06958 0.06983 0.07083 0.07098 Eigenvalues --- 0.07110 0.07173 0.07194 0.07201 0.07206 Eigenvalues --- 0.07256 0.07309 0.07381 0.07384 0.07513 Eigenvalues --- 0.07581 0.07705 0.08019 0.08592 0.09225 Eigenvalues --- 0.09365 0.09505 0.09545 0.09606 0.09661 Eigenvalues --- 0.09769 0.10048 0.10601 0.11157 0.11264 Eigenvalues --- 0.11542 0.11720 0.12105 0.12475 0.12978 Eigenvalues --- 0.13036 0.13046 0.13304 0.13338 0.13490 Eigenvalues --- 0.13982 0.14195 0.14481 0.14508 0.15297 Eigenvalues --- 0.15606 0.15709 0.15750 0.15866 0.15880 Eigenvalues --- 0.15906 0.15943 0.15959 0.15974 0.15984 Eigenvalues --- 0.15989 0.15993 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16003 0.16007 0.16009 Eigenvalues --- 0.16011 0.16016 0.16020 0.16021 0.16035 Eigenvalues --- 0.16037 0.16049 0.16070 0.16086 0.16137 Eigenvalues --- 0.16163 0.16218 0.16325 0.16533 0.16821 Eigenvalues --- 0.17150 0.17244 0.17558 0.17774 0.18255 Eigenvalues --- 0.18346 0.18991 0.19092 0.19223 0.19396 Eigenvalues --- 0.19527 0.19957 0.20155 0.20231 0.20788 Eigenvalues --- 0.21052 0.21196 0.21646 0.21788 0.21860 Eigenvalues --- 0.22026 0.22395 0.22645 0.22771 0.22816 Eigenvalues --- 0.23021 0.23195 0.23286 0.23325 0.23490 Eigenvalues --- 0.23696 0.23737 0.23783 0.23813 0.23856 Eigenvalues --- 0.23898 0.23942 0.24181 0.24250 0.24470 Eigenvalues --- 0.24547 0.24645 0.24737 0.24753 0.24812 Eigenvalues --- 0.24907 0.24916 0.24923 0.24942 0.24963 Eigenvalues --- 0.24973 0.24982 0.24988 0.24998 0.25002 Eigenvalues --- 0.25006 0.25020 0.25022 0.25071 0.25094 Eigenvalues --- 0.25132 0.25147 0.25436 0.25501 0.25701 Eigenvalues --- 0.26158 0.26229 0.26303 0.26524 0.26753 Eigenvalues --- 0.27081 0.27618 0.27878 0.27954 0.28363 Eigenvalues --- 0.28542 0.28658 0.28748 0.28899 0.29161 Eigenvalues --- 0.29697 0.29959 0.30318 0.30556 0.30586 Eigenvalues --- 0.30766 0.31381 0.31461 0.31780 0.32255 Eigenvalues --- 0.32349 0.32443 0.32489 0.32548 0.32772 Eigenvalues --- 0.32966 0.33007 0.33135 0.33387 0.33829 Eigenvalues --- 0.33876 0.33908 0.33921 0.33929 0.33938 Eigenvalues --- 0.33949 0.33981 0.33987 0.34002 0.34038 Eigenvalues --- 0.34063 0.34080 0.34114 0.34138 0.34147 Eigenvalues --- 0.34181 0.34191 0.34195 0.34200 0.34212 Eigenvalues --- 0.34220 0.34232 0.34267 0.34280 0.34290 Eigenvalues --- 0.34319 0.34324 0.34332 0.34374 0.34381 Eigenvalues --- 0.34395 0.34412 0.34428 0.34445 0.34463 Eigenvalues --- 0.34466 0.34472 0.34489 0.34499 0.34509 Eigenvalues --- 0.34515 0.34522 0.34534 0.34549 0.34587 Eigenvalues --- 0.34608 0.34633 0.34672 0.34766 0.34905 Eigenvalues --- 0.35012 0.35516 0.35586 0.35652 0.35736 Eigenvalues --- 0.35765 0.36071 0.36117 0.36128 0.36273 Eigenvalues --- 0.36369 0.36520 0.36717 0.37487 0.37724 Eigenvalues --- 0.38705 0.38779 0.38863 0.39563 0.39704 Eigenvalues --- 0.40037 0.40624 0.41693 0.42005 0.42451 Eigenvalues --- 0.42945 0.43240 0.43745 0.44674 0.44769 Eigenvalues --- 0.45026 0.45192 0.45271 0.45350 0.45457 Eigenvalues --- 0.45640 0.45778 0.45941 0.46012 0.46050 Eigenvalues --- 0.46176 0.46563 0.47116 0.47426 0.47838 Eigenvalues --- 0.47959 0.48475 0.48676 0.48960 0.49062 Eigenvalues --- 0.49211 0.50202 0.50587 0.50689 0.50983 Eigenvalues --- 0.51464 0.51589 0.52251 0.52542 0.53298 Eigenvalues --- 0.53654 0.54265 0.56796 0.57713 0.61103 Eigenvalues --- 0.61684 0.62214 0.76956 0.79345 0.81340 Eigenvalues --- 0.81775 0.90502 0.90857 0.91677 0.92169 Eigenvalues --- 0.93089 0.93518 0.93762 1.02379 1.44302 Eigenvalues --- 4.15309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.95697780D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.66D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1157011985D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 8.57D-09 Info= 0 Equed=N FErr= 3.19D-09 BErr= 8.66D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 9.61D-09 Info= 0 Equed=N FErr= 2.56D-09 BErr= 6.03D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.84D-08 Info= 0 Equed=N FErr= 2.86D-10 BErr= 1.11D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.04D-08 Info= 0 Equed=N FErr= 1.72D-10 BErr= 5.51D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.04D-07 Info= 0 Equed=N FErr= 2.80D-11 BErr= 1.05D-16 Old DIIS coefficients: 5.37567 -7.47173 2.12606 0.62796 2.02599 Old DIIS coefficients: -1.68395 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90363 -2.00000 0.75288 0.22237 0.71744 RFO-DIIS coefs: -0.59632 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00265801 RMS(Int)= 0.00001663 Iteration 2 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000145 ITry= 1 IFail=0 DXMaxC= 4.50D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94338 -0.00008 -0.00007 0.00002 -0.00005 1.94333 R2 2.76983 -0.00000 -0.00009 0.00013 0.00004 2.76986 R3 2.59416 -0.00010 0.00002 -0.00030 -0.00028 2.59388 R4 2.06878 0.00001 -0.00001 0.00003 0.00002 2.06880 R5 2.94785 -0.00011 0.00004 -0.00029 -0.00025 2.94760 R6 2.89976 -0.00001 0.00005 -0.00013 -0.00008 2.89968 R7 2.07556 0.00003 0.00001 0.00002 0.00003 2.07559 R8 2.06709 -0.00001 -0.00001 0.00001 0.00000 2.06710 R9 2.82893 -0.00001 -0.00001 0.00003 0.00002 2.82895 R10 2.62223 0.00000 -0.00003 0.00008 0.00005 2.62228 R11 2.60757 -0.00001 0.00002 -0.00003 -0.00001 2.60756 R12 2.50803 0.00003 0.00001 0.00003 0.00004 2.50806 R13 2.03945 -0.00000 0.00001 -0.00001 0.00000 2.03945 R14 2.58768 0.00001 0.00003 -0.00007 -0.00005 2.58764 R15 2.59452 0.00000 -0.00004 0.00008 0.00004 2.59456 R16 3.74433 -0.00002 0.00002 -0.00010 -0.00007 3.74426 R17 2.03787 0.00000 0.00001 -0.00000 0.00001 2.03788 R18 2.31546 0.00009 -0.00002 0.00011 0.00008 2.31554 R19 2.58367 -0.00011 0.00004 -0.00029 -0.00025 2.58342 R20 1.91643 0.00002 -0.00000 0.00007 0.00007 1.91650 R21 2.76272 -0.00004 -0.00003 0.00000 -0.00003 2.76269 R22 2.59883 0.00005 -0.00007 0.00022 0.00014 2.59897 R23 2.06867 -0.00001 -0.00000 -0.00001 -0.00001 2.06866 R24 2.91287 0.00003 0.00009 -0.00017 -0.00008 2.91278 R25 2.91295 0.00000 0.00004 0.00000 0.00005 2.91300 R26 2.06950 0.00000 -0.00000 -0.00000 -0.00001 2.06949 R27 2.06601 -0.00002 -0.00000 -0.00000 -0.00001 2.06601 R28 3.46616 0.00001 -0.00003 0.00015 0.00012 3.46628 R29 3.56964 -0.00001 0.00009 -0.00020 -0.00011 3.56953 R30 2.33154 0.00001 -0.00001 0.00001 -0.00000 2.33154 R31 2.54433 -0.00007 0.00001 -0.00000 0.00001 2.54434 R32 1.91095 -0.00000 0.00002 -0.00002 0.00000 1.91095 R33 2.74331 0.00004 0.00002 0.00011 0.00013 2.74343 R34 2.58610 -0.00003 0.00003 -0.00010 -0.00008 2.58603 R35 2.06951 -0.00001 0.00002 -0.00002 0.00001 2.06951 R36 2.90944 -0.00000 0.00001 -0.00012 -0.00012 2.90933 R37 2.91497 0.00007 0.00000 0.00005 0.00005 2.91502 R38 2.06743 0.00003 0.00001 0.00000 0.00001 2.06744 R39 2.06548 -0.00000 -0.00001 0.00002 0.00002 2.06550 R40 3.48279 0.00005 0.00002 -0.00005 -0.00003 3.48276 R41 3.56257 -0.00002 -0.00004 -0.00008 -0.00012 3.56245 R42 2.33754 -0.00012 0.00001 -0.00014 -0.00012 2.33742 R43 2.55527 0.00007 -0.00003 0.00020 0.00017 2.55544 R44 1.93017 0.00000 0.00000 0.00001 0.00001 1.93018 R45 2.76708 -0.00013 0.00004 -0.00015 -0.00011 2.76697 R46 2.06603 -0.00003 -0.00001 -0.00001 -0.00002 2.06601 R47 2.90836 0.00003 0.00003 -0.00000 0.00003 2.90840 R48 2.91498 -0.00005 -0.00000 0.00005 0.00005 2.91503 R49 2.06491 0.00002 -0.00001 0.00005 0.00004 2.06494 R50 2.07509 -0.00001 -0.00001 -0.00001 -0.00001 2.07508 R51 2.82992 -0.00005 -0.00001 0.00001 0.00000 2.82993 R52 2.61382 -0.00003 -0.00004 0.00008 0.00004 2.61386 R53 2.61899 0.00008 0.00004 -0.00003 0.00001 2.61900 R54 2.49550 -0.00004 0.00002 -0.00001 0.00001 2.49551 R55 2.04071 -0.00002 -0.00001 0.00000 -0.00000 2.04071 R56 2.61652 0.00005 0.00004 0.00003 0.00007 2.61659 R57 2.58215 -0.00014 -0.00008 -0.00003 -0.00012 2.58203 R58 3.69669 0.00000 0.00002 0.00000 0.00002 3.69671 R59 2.03676 -0.00001 0.00000 -0.00003 -0.00002 2.03674 R60 2.33530 -0.00001 0.00000 0.00001 0.00001 2.33531 R61 2.56974 -0.00005 -0.00001 -0.00003 -0.00004 2.56970 R62 3.67484 0.00007 0.00026 -0.00014 0.00012 3.67497 R63 3.84107 0.00005 -0.00000 0.00007 0.00007 3.84114 R64 3.92243 -0.00012 -0.00035 0.00006 -0.00028 3.92215 R65 3.85226 -0.00004 0.00003 -0.00004 -0.00000 3.85226 R66 2.61677 -0.00007 0.00011 -0.00020 -0.00009 2.61668 R67 2.64600 0.00003 -0.00013 0.00022 0.00009 2.64609 R68 2.06269 -0.00004 0.00005 -0.00010 -0.00005 2.06264 R69 2.61383 0.00005 -0.00004 0.00012 0.00007 2.61390 R70 2.63552 -0.00001 0.00005 -0.00010 -0.00005 2.63547 R71 2.04838 -0.00000 -0.00000 0.00001 0.00001 2.04838 R72 2.63341 -0.00002 -0.00006 0.00004 -0.00001 2.63340 R73 2.63237 -0.00002 0.00004 -0.00011 -0.00007 2.63230 R74 2.04887 0.00001 0.00000 0.00002 0.00002 2.04890 R75 2.65036 0.00006 -0.00004 0.00007 0.00003 2.65038 R76 2.61350 -0.00003 0.00007 -0.00010 -0.00003 2.61346 R77 2.04931 -0.00001 0.00000 0.00000 0.00000 2.04931 R78 2.62429 -0.00001 -0.00013 0.00019 0.00005 2.62434 R79 2.60808 -0.00006 0.00012 -0.00022 -0.00011 2.60797 R80 2.75311 0.00006 -0.00004 0.00017 0.00013 2.75324 R81 2.59099 -0.00007 0.00003 -0.00009 -0.00006 2.59093 R82 2.83579 -0.00004 -0.00004 0.00000 -0.00004 2.83575 R83 2.74589 -0.00001 -0.00003 -0.00001 -0.00004 2.74585 R84 2.83006 -0.00001 -0.00001 0.00000 -0.00001 2.83006 R85 2.07395 -0.00004 -0.00002 0.00000 -0.00002 2.07394 R86 2.07987 0.00005 0.00001 0.00003 0.00005 2.07992 R87 2.07383 -0.00003 0.00002 -0.00006 -0.00004 2.07379 R88 2.93780 -0.00007 0.00013 -0.00023 -0.00010 2.93770 R89 2.06716 0.00004 0.00002 0.00002 0.00003 2.06719 R90 2.07168 0.00000 -0.00002 0.00002 0.00000 2.07168 R91 2.92360 -0.00002 -0.00009 0.00024 0.00015 2.92375 R92 2.07368 0.00000 -0.00008 0.00010 0.00002 2.07370 R93 2.07089 -0.00000 0.00003 -0.00002 0.00000 2.07089 R94 2.37939 0.00012 0.00007 -0.00002 0.00005 2.37944 R95 2.38467 -0.00014 0.00000 -0.00013 -0.00013 2.38454 R96 2.57870 -0.00001 -0.00006 0.00011 0.00005 2.57875 R97 2.59539 0.00003 0.00008 -0.00020 -0.00011 2.59528 R98 2.73239 -0.00001 0.00002 0.00000 0.00002 2.73242 R99 2.60336 0.00001 0.00001 0.00001 0.00002 2.60338 R100 2.83770 -0.00000 -0.00000 0.00001 0.00001 2.83771 R101 2.75452 0.00003 -0.00006 -0.00001 -0.00007 2.75445 R102 2.83563 0.00006 -0.00003 0.00003 0.00000 2.83563 R103 2.07059 0.00001 -0.00000 0.00001 0.00000 2.07059 R104 2.07745 -0.00000 0.00000 -0.00000 0.00000 2.07745 R105 2.06601 -0.00001 0.00001 -0.00002 -0.00001 2.06600 R106 2.90233 -0.00001 -0.00003 0.00005 0.00002 2.90235 R107 2.06441 0.00002 0.00000 0.00002 0.00002 2.06443 R108 2.06660 -0.00001 -0.00000 -0.00002 -0.00002 2.06658 R109 2.06979 -0.00000 0.00001 -0.00002 -0.00001 2.06978 R110 2.07142 -0.00000 -0.00001 0.00002 0.00001 2.07143 R111 2.58188 0.00006 -0.00003 0.00007 0.00005 2.58193 R112 2.56836 -0.00002 0.00006 -0.00010 -0.00004 2.56832 R113 2.73648 -0.00001 -0.00005 0.00003 -0.00002 2.73646 R114 2.60236 -0.00000 0.00002 -0.00006 -0.00004 2.60232 R115 2.83820 0.00001 -0.00001 0.00001 0.00001 2.83820 R116 2.75874 -0.00003 -0.00005 0.00008 0.00002 2.75876 R117 2.83749 -0.00003 -0.00000 0.00001 0.00000 2.83749 R118 2.07589 0.00000 0.00003 0.00002 0.00005 2.07595 R119 2.07642 -0.00000 0.00000 -0.00002 -0.00002 2.07640 R120 2.06454 -0.00001 -0.00003 -0.00004 -0.00007 2.06447 R121 2.90542 0.00002 0.00001 0.00000 0.00002 2.90544 R122 2.06319 -0.00001 -0.00001 0.00002 0.00001 2.06320 R123 2.06668 -0.00001 -0.00001 0.00001 -0.00000 2.06668 R124 2.07035 0.00001 0.00000 -0.00001 -0.00001 2.07034 R125 2.07246 0.00000 -0.00001 0.00002 0.00001 2.07247 R126 2.60698 0.00005 -0.00015 0.00027 0.00012 2.60711 R127 2.56038 -0.00003 0.00013 -0.00017 -0.00004 2.56034 R128 2.75175 -0.00005 -0.00001 -0.00008 -0.00009 2.75166 R129 2.58511 -0.00003 0.00002 -0.00006 -0.00003 2.58508 R130 2.83398 0.00000 0.00003 -0.00004 -0.00001 2.83397 R131 2.76508 0.00009 -0.00000 0.00014 0.00014 2.76522 R132 2.83196 -0.00006 0.00001 -0.00003 -0.00002 2.83194 R133 2.07592 0.00000 -0.00000 0.00001 0.00000 2.07592 R134 2.07660 -0.00001 0.00001 -0.00001 -0.00000 2.07659 R135 2.06746 -0.00000 -0.00002 0.00002 0.00001 2.06747 R136 2.94060 -0.00003 0.00024 -0.00044 -0.00020 2.94040 R137 2.07270 0.00001 -0.00001 0.00004 0.00003 2.07273 R138 2.07022 -0.00002 0.00000 -0.00003 -0.00003 2.07020 R139 2.97869 -0.00014 -0.00071 0.00088 0.00017 2.97886 R140 2.07579 0.00003 -0.00002 0.00007 0.00005 2.07585 R141 2.06838 -0.00001 0.00004 -0.00006 -0.00001 2.06837 R142 2.38001 -0.00013 -0.00003 0.00002 -0.00001 2.38000 R143 2.36400 0.00018 0.00026 -0.00029 -0.00003 2.36396 R144 2.32292 0.00013 -0.00002 0.00014 0.00012 2.32304 R145 2.87579 0.00004 -0.00001 0.00008 0.00007 2.87587 R146 2.06871 0.00001 -0.00001 0.00004 0.00003 2.06875 R147 2.07378 -0.00003 -0.00001 -0.00003 -0.00004 2.07374 R148 2.06407 0.00001 -0.00000 0.00001 0.00001 2.06408 R149 1.90928 -0.00000 0.00001 -0.00006 -0.00005 1.90923 R150 1.90834 -0.00000 0.00002 -0.00006 -0.00004 1.90830 R151 2.31142 -0.00002 0.00003 -0.00007 -0.00004 2.31137 R152 2.87879 -0.00000 -0.00002 0.00003 0.00001 2.87880 R153 2.06623 -0.00000 0.00001 -0.00018 -0.00017 2.06606 R154 2.06853 -0.00001 -0.00003 0.00003 0.00000 2.06853 R155 2.07072 -0.00000 0.00001 0.00013 0.00015 2.07086 R156 1.93948 0.00005 -0.00002 0.00002 0.00000 1.93948 R157 1.90715 0.00001 0.00000 0.00000 0.00001 1.90716 R158 2.32117 -0.00005 -0.00002 0.00002 0.00001 2.32117 R159 2.87128 -0.00003 0.00003 -0.00007 -0.00004 2.87124 R160 2.06921 0.00003 -0.00001 0.00006 0.00005 2.06926 R161 2.07100 0.00001 0.00005 -0.00004 0.00000 2.07100 R162 2.06395 0.00001 0.00001 -0.00002 -0.00001 2.06394 R163 1.92973 -0.00008 -0.00001 -0.00005 -0.00006 1.92968 R164 1.91433 -0.00002 -0.00001 0.00000 -0.00001 1.91432 A1 1.97654 -0.00003 0.00015 -0.00016 -0.00001 1.97654 A2 2.02363 -0.00003 0.00015 0.00008 0.00023 2.02387 A3 2.08557 0.00008 0.00007 0.00023 0.00030 2.08587 A4 1.90049 -0.00004 -0.00003 -0.00005 -0.00008 1.90041 A5 1.91382 -0.00001 0.00001 -0.00016 -0.00015 1.91367 A6 1.98741 0.00006 0.00004 0.00002 0.00006 1.98747 A7 1.90339 0.00002 0.00008 -0.00005 0.00003 1.90342 A8 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Maximum Force 0.000363 0.002500 YES RMS Force 0.000043 0.001667 YES Maximum Displacement 0.044977 0.010000 NO RMS Displacement 0.002658 0.006667 YES Predicted change in Energy=-2.910886D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 06:57:45 2025, MaxMem= 4026531840 cpu: 11.4 elap: 0.8 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.452638 6.371562 18.193089 2 1 0 21.887936 5.439869 18.191334 3 6 0 21.305401 6.938798 19.536586 4 1 0 20.239250 7.042989 19.762346 5 6 0 21.956686 5.983367 20.583467 6 1 0 23.048323 6.051980 20.483439 7 1 0 21.692666 6.360826 21.575611 8 6 0 21.520778 4.564180 20.391253 9 7 0 22.023271 3.827121 19.328320 10 6 0 21.345983 2.686708 19.375471 11 1 0 21.506070 1.868024 18.690731 12 7 0 20.440338 2.612996 20.399877 13 6 0 20.558755 3.820166 21.043150 14 1 0 19.957239 4.068071 21.903186 15 6 0 21.901428 8.344863 19.685787 16 8 0 21.642766 9.050910 20.653274 17 7 0 13.100725 3.044686 26.324457 18 1 0 13.589389 2.947137 27.207760 19 6 0 13.930863 2.846235 25.137528 20 1 0 14.237655 3.810440 24.719764 21 6 0 15.169050 2.009949 25.516171 22 1 0 14.849934 1.058170 25.953880 23 1 0 15.747904 1.777731 24.618244 24 16 0 16.295093 2.807738 26.724532 25 6 0 13.200603 2.115494 23.993442 26 8 0 13.512625 2.378341 22.829052 27 7 0 12.170445 3.578775 20.061407 28 1 0 12.894882 4.257067 20.255561 29 6 0 12.322731 2.754480 18.876097 30 1 0 11.492410 2.942459 18.187213 31 6 0 13.670328 3.030364 18.184663 32 1 0 14.490362 2.731398 18.844279 33 1 0 13.720226 2.424142 17.276543 34 16 0 13.897521 4.814726 17.783336 35 6 0 12.253359 1.244144 19.181999 36 8 0 11.760751 0.467699 18.354704 37 7 0 12.822468 0.847380 20.342757 38 1 0 13.075434 1.532642 21.056686 39 6 0 12.848921 -0.565637 20.725661 40 1 0 12.980384 -1.141211 19.805496 41 6 0 14.003686 -0.892278 21.689257 42 1 0 13.878335 -0.323372 22.613741 43 1 0 13.900825 -1.953146 21.953394 44 6 0 15.364552 -0.646397 21.114635 45 7 0 15.910173 -1.471422 20.147751 46 6 0 17.103300 -0.951934 19.923065 47 1 0 17.820950 -1.368534 19.231981 48 7 0 17.401024 0.157292 20.696503 49 6 0 16.273079 0.347031 21.443940 50 1 0 16.173379 1.163867 22.139986 51 6 0 11.466684 -0.885260 21.331287 52 8 0 11.221094 -0.834316 22.541361 53 26 0 19.020046 1.254270 20.649840 54 6 0 20.752605 -1.045660 18.814012 55 6 0 20.303218 0.027797 23.510688 56 6 0 17.262360 3.626805 22.446202 57 6 0 17.700711 2.542133 17.753244 58 7 0 20.261982 -0.182612 21.067998 59 6 0 20.906325 -1.044463 20.190138 60 6 0 21.754368 -1.985776 20.909486 61 6 0 21.614171 -1.684143 22.239588 62 6 0 20.691945 -0.564349 22.322602 63 6 0 22.257938 -2.364143 23.408337 64 6 0 22.609473 -3.039257 20.268536 65 6 0 24.040510 -2.561734 19.893342 66 6 0 25.118686 -2.796696 20.977823 67 8 0 26.243334 -2.279803 20.746654 68 8 0 24.853271 -3.502889 21.989307 69 7 0 18.816285 1.743291 22.612231 70 6 0 19.429366 1.105577 23.651281 71 6 0 19.054530 1.691645 24.918855 72 6 0 18.188719 2.721710 24.623457 73 6 0 18.049725 2.735525 23.172572 74 6 0 19.549940 1.221646 26.256250 75 6 0 17.503714 3.673698 25.559479 76 6 0 18.455913 4.494807 26.441495 77 7 0 17.733462 2.814817 20.183854 78 6 0 17.116437 3.661032 21.061335 79 6 0 16.274650 4.607407 20.359416 80 6 0 16.409606 4.319970 19.019439 81 6 0 17.320660 3.181888 18.942086 82 6 0 15.418690 5.636889 21.040035 83 6 0 15.774638 4.982163 17.830773 84 6 0 16.086807 6.481023 17.689885 85 7 0 19.177985 0.808955 18.666824 86 6 0 18.542716 1.452544 17.624912 87 6 0 18.907222 0.839308 16.355521 88 6 0 19.778360 -0.174885 16.645095 89 6 0 19.927692 -0.167342 18.100725 90 6 0 18.392592 1.273620 15.015542 91 6 0 20.464576 -1.153300 15.740874 92 6 0 19.877718 -2.592955 15.804944 93 6 0 20.969032 -3.691653 16.099492 94 8 0 21.884207 -3.348806 16.893913 95 8 0 20.763924 -4.787420 15.531937 96 1 0 17.302150 1.162440 14.942429 97 1 0 18.623060 2.327658 14.807130 98 1 0 18.836572 0.674657 14.214864 99 1 0 14.810353 5.174426 21.829244 100 1 0 16.021652 6.423686 21.514070 101 1 0 14.737984 6.120049 20.335277 102 1 0 19.654029 0.131163 26.280520 103 1 0 20.536608 1.642128 26.497560 104 1 0 18.858695 1.500435 27.056073 105 1 0 22.541027 -1.644037 24.186650 106 1 0 21.574561 -3.090868 23.873408 107 1 0 23.163704 -2.893302 23.086042 108 1 0 19.153758 -2.670867 16.627436 109 1 0 19.337592 -2.846158 14.887254 110 1 0 15.736252 7.051237 18.554760 111 1 0 17.167782 6.634444 17.599075 112 1 0 15.606267 6.891178 16.793442 113 1 0 19.056576 3.856079 27.095071 114 1 0 19.142411 5.057411 25.799751 115 1 0 17.900808 5.205235 27.064957 116 1 0 24.359282 -3.103725 18.993997 117 1 0 24.048365 -1.500975 19.618293 118 1 0 20.429606 -0.782697 14.709131 119 1 0 21.520397 -1.230638 16.022624 120 1 0 22.721670 -3.884395 20.953954 121 1 0 22.128002 -3.405367 19.354209 122 1 0 17.285069 2.927423 16.828677 123 1 0 16.701850 4.369910 23.002240 124 1 0 20.727774 -0.387818 24.417320 125 1 0 21.294341 -1.796668 18.236184 126 1 0 16.123578 4.490879 16.920332 127 1 0 16.893315 4.376652 24.987885 128 6 0 20.465656 6.575368 17.261200 129 8 0 19.636551 7.478453 17.351765 130 6 0 20.467335 5.579748 16.110224 131 1 0 21.478181 5.260516 15.836870 132 1 0 19.911196 4.684282 16.415324 133 1 0 19.968850 6.024885 15.246274 134 7 0 22.792937 8.706240 18.714427 135 1 0 22.810151 8.171658 17.857296 136 1 0 23.102342 9.667437 18.703329 137 6 0 12.049957 3.931692 26.299877 138 8 0 11.606009 4.400583 25.261085 139 6 0 11.462028 4.283555 27.660488 140 1 0 10.371738 4.235622 27.594921 141 1 0 11.805155 3.627531 28.466765 142 1 0 11.732251 5.316287 27.908156 143 7 0 12.335718 1.150926 24.360044 144 1 0 11.920443 0.511544 23.672954 145 1 0 12.116050 1.028198 25.337397 146 6 0 10.967635 3.671450 20.707440 147 8 0 10.014682 2.958911 20.402610 148 6 0 10.911622 4.690638 21.832909 149 1 0 11.289259 4.256721 22.764650 150 1 0 11.509804 5.582336 21.613579 151 1 0 9.870029 4.980996 21.986723 152 7 0 10.524063 -1.197528 20.402267 153 1 0 10.718611 -0.896912 19.445968 154 1 0 9.562439 -1.151593 20.717492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243511 0.0160360 0.0153301 Leave Link 202 at Tue Apr 1 06:57:45 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18658.8837009262 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 06:57:45 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74640 LenP2D= 215328. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1282 1290 1298 1304 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 06:57:49 2025, MaxMem= 4026531840 cpu: 62.3 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 06:57:49 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000206 0.000160 -0.000065 Rot= 1.000000 -0.000004 0.000002 0.000002 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92678688204 Leave Link 401 at Tue Apr 1 06:58:00 2025, MaxMem= 4026531840 cpu: 186.8 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80095336485 DIIS: error= 4.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80095336485 IErMin= 1 ErrMin= 4.99D-04 ErrMax= 4.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 4.05D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 RMSDP=7.70D-06 MaxDP=2.03D-03 OVMax= 1.97D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.70D-06 CP: 1.00D+00 E= -4819.80103647621 Delta-E= -0.000083111365 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80103647621 IErMin= 2 ErrMin= 5.18D-05 ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 4.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-01 0.107D+01 Coeff: -0.656D-01 0.107D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=4.53D-03 DE=-8.31D-05 OVMax= 2.08D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 8.21D-01 E= -4819.80066714454 Delta-E= 0.000369331672 Rises=F Damp=F DIIS: error= 8.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80103647621 IErMin= 2 ErrMin= 5.18D-05 ErrMax= 8.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-04 BMatP= 1.09D-06 IDIUse=3 WtCom= 2.51D-01 WtEn= 7.49D-01 Coeff-Com: -0.810D-01 0.104D+01 0.415D-01 Coeff-En: 0.000D+00 0.979D+00 0.212D-01 Coeff: -0.203D-01 0.994D+00 0.263D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=3.05D-03 DE= 3.69D-04 OVMax= 1.28D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.57D-07 CP: 1.00D+00 9.83D-01 3.89D-01 E= -4819.80099561615 Delta-E= -0.000328471611 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80103647621 IErMin= 2 ErrMin= 5.18D-05 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 1.09D-06 IDIUse=3 WtCom= 3.72D-01 WtEn= 6.28D-01 Coeff-Com: -0.657D-01 0.771D+00-0.936D-01 0.388D+00 Coeff-En: 0.000D+00 0.895D+00 0.000D+00 0.105D+00 Coeff: -0.244D-01 0.849D+00-0.348D-01 0.210D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.95D-06 MaxDP=1.26D-03 DE=-3.28D-04 OVMax= 7.22D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.35D-07 CP: 1.00D+00 1.08D+00 6.16D-02 6.49D-01 E= -4819.80103794998 Delta-E= -0.000042333828 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4819.80103794998 IErMin= 5 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.548D+00-0.449D-01 0.194D+00 0.353D+00 Coeff: -0.490D-01 0.548D+00-0.449D-01 0.194D+00 0.353D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.41D-04 DE=-4.23D-05 OVMax= 1.55D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.91D-07 CP: 1.00D+00 1.09D+00 5.05D-02 7.11D-01 -4.50D-01 E= -4819.80103767089 Delta-E= 0.000000279088 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4819.80103794998 IErMin= 5 ErrMin= 1.52D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 2.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.296D+00-0.530D-02 0.399D-01 0.451D+00 0.247D+00 Coeff: -0.280D-01 0.296D+00-0.530D-02 0.399D-01 0.451D+00 0.247D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.43D-04 DE= 2.79D-07 OVMax= 1.65D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.89D-07 CP: 1.00D+00 1.09D+00 6.98D-02 3.52D-01 8.63D-01 CP: 1.06D-01 E= -4819.80103800116 Delta-E= -0.000000330267 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80103800116 IErMin= 5 ErrMin= 1.52D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 2.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.104D+00 0.201D-03-0.949D-02 0.336D+00 0.281D+00 Coeff-Com: 0.299D+00 Coeff: -0.110D-01 0.104D+00 0.201D-03-0.949D-02 0.336D+00 0.281D+00 Coeff: 0.299D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.75D-07 MaxDP=1.06D-04 DE=-3.30D-07 OVMax= 7.20D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.09D+00 5.04D-02 5.78D-01 4.33D-01 CP: 4.41D-01 3.20D-01 E= -4819.80103823630 Delta-E= -0.000000235137 Rises=F Damp=F DIIS: error= 6.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80103823630 IErMin= 8 ErrMin= 6.20D-06 ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-02 0.289D-01 0.231D-02-0.184D-01 0.200D+00 0.181D+00 Coeff-Com: 0.261D+00 0.349D+00 Coeff: -0.377D-02 0.289D-01 0.231D-02-0.184D-01 0.200D+00 0.181D+00 Coeff: 0.261D+00 0.349D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.35D-05 DE=-2.35D-07 OVMax= 1.18D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.61D-08 CP: 1.00D+00 1.09D+00 5.19D-02 5.35D-01 5.33D-01 CP: 4.26D-01 4.77D-01 5.94D-01 E= -4819.80103825022 Delta-E= -0.000000013926 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80103825022 IErMin= 9 ErrMin= 2.84D-06 ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-04-0.599D-02 0.525D-03-0.882D-02 0.722D-01 0.689D-01 Coeff-Com: 0.143D+00 0.285D+00 0.445D+00 Coeff: -0.224D-04-0.599D-02 0.525D-03-0.882D-02 0.722D-01 0.689D-01 Coeff: 0.143D+00 0.285D+00 0.445D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=1.12D-05 DE=-1.39D-08 OVMax= 4.49D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.44D-08 CP: 1.00D+00 1.09D+00 5.27D-02 5.40D-01 5.29D-01 CP: 4.48D-01 5.01D-01 8.05D-01 8.53D-01 E= -4819.80103825219 Delta-E= -0.000000001965 Rises=F Damp=F DIIS: error= 9.90D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80103825219 IErMin=10 ErrMin= 9.90D-07 ErrMax= 9.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.603D-03-0.941D-02-0.122D-02-0.508D-03 0.195D-01 0.157D-01 Coeff-Com: 0.691D-01 0.149D+00 0.329D+00 0.429D+00 Coeff: 0.603D-03-0.941D-02-0.122D-02-0.508D-03 0.195D-01 0.157D-01 Coeff: 0.691D-01 0.149D+00 0.329D+00 0.429D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=6.08D-06 DE=-1.96D-09 OVMax= 2.89D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.09D+00 5.23D-02 5.43D-01 5.44D-01 CP: 4.55D-01 5.20D-01 8.79D-01 1.10D+00 1.03D+00 E= -4819.80103825269 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 4.70D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80103825269 IErMin=11 ErrMin= 4.70D-07 ErrMax= 4.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 4.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-03-0.481D-02-0.191D-02 0.465D-02-0.571D-02-0.119D-01 Coeff-Com: 0.168D-01 0.211D-01 0.991D-01 0.272D+00 0.610D+00 Coeff: 0.400D-03-0.481D-02-0.191D-02 0.465D-02-0.571D-02-0.119D-01 Coeff: 0.168D-01 0.211D-01 0.991D-01 0.272D+00 0.610D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=7.97D-06 DE=-5.02D-10 OVMax= 3.91D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.61D-09 CP: 1.00D+00 1.09D+00 5.27D-02 5.39D-01 5.58D-01 CP: 4.64D-01 5.52D-01 9.81D-01 1.31D+00 1.43D+00 CP: 1.09D+00 E= -4819.80103825316 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 4.12D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80103825316 IErMin=12 ErrMin= 4.12D-07 ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04 0.838D-03-0.224D-02 0.738D-02-0.164D-01-0.219D-01 Coeff-Com: -0.171D-01-0.655D-01-0.959D-01-0.174D-01 0.561D+00 0.667D+00 Coeff: 0.182D-04 0.838D-03-0.224D-02 0.738D-02-0.164D-01-0.219D-01 Coeff: -0.171D-01-0.655D-01-0.959D-01-0.174D-01 0.561D+00 0.667D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=8.80D-06 DE=-4.69D-10 OVMax= 4.18D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.10D-09 CP: 1.00D+00 1.09D+00 5.28D-02 5.39D-01 5.68D-01 CP: 4.77D-01 5.80D-01 1.10D+00 1.56D+00 1.83D+00 CP: 1.63D+00 1.12D+00 E= -4819.80103825314 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4819.80103825316 IErMin=13 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 9.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-03 0.397D-02-0.162D-02 0.575D-02-0.126D-01-0.162D-01 Coeff-Com: -0.239D-01-0.815D-01-0.160D+00-0.202D+00 0.216D+00 0.604D+00 Coeff-Com: 0.669D+00 Coeff: -0.246D-03 0.397D-02-0.162D-02 0.575D-02-0.126D-01-0.162D-01 Coeff: -0.239D-01-0.815D-01-0.160D+00-0.202D+00 0.216D+00 0.604D+00 Coeff: 0.669D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.05D-08 MaxDP=8.78D-06 DE= 1.46D-11 OVMax= 4.21D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 6.60D-09 CP: 1.00D+00 1.10D+00 5.29D-02 5.39D-01 5.81D-01 CP: 4.87D-01 6.10D-01 1.21D+00 1.81D+00 2.23D+00 CP: 2.15D+00 1.82D+00 1.08D+00 E= -4819.80103825318 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80103825318 IErMin=14 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 4.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-03 0.313D-02-0.873D-03 0.295D-02-0.566D-02-0.692D-02 Coeff-Com: -0.140D-01-0.489D-01-0.104D+00-0.171D+00-0.176D-02 0.261D+00 Coeff-Com: 0.613D+00 0.474D+00 Coeff: -0.217D-03 0.313D-02-0.873D-03 0.295D-02-0.566D-02-0.692D-02 Coeff: -0.140D-01-0.489D-01-0.104D+00-0.171D+00-0.176D-02 0.261D+00 Coeff: 0.613D+00 0.474D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=3.80D-06 DE=-3.27D-11 OVMax= 1.80D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.47D-09 CP: 1.00D+00 1.10D+00 5.28D-02 5.37D-01 5.88D-01 CP: 4.92D-01 6.22D-01 1.26D+00 1.92D+00 2.42D+00 CP: 2.38D+00 2.07D+00 1.68D+00 9.78D-01 E= -4819.80103825247 Delta-E= 0.000000000702 Rises=F Damp=F DIIS: error= 8.40D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4819.80103825318 IErMin=15 ErrMin= 8.40D-08 ErrMax= 8.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-12 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-04 0.826D-03-0.321D-03 0.718D-03-0.450D-04 0.157D-02 Coeff-Com: -0.105D-02-0.590D-02-0.149D-01-0.526D-01-0.875D-01-0.497D-01 Coeff-Com: 0.223D+00 0.358D+00 0.627D+00 Coeff: -0.697D-04 0.826D-03-0.321D-03 0.718D-03-0.450D-04 0.157D-02 Coeff: -0.105D-02-0.590D-02-0.149D-01-0.526D-01-0.875D-01-0.497D-01 Coeff: 0.223D+00 0.358D+00 0.627D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=2.37D-06 DE= 7.02D-10 OVMax= 8.23D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.20D-09 CP: 1.00D+00 1.10D+00 5.29D-02 5.37D-01 5.90D-01 CP: 4.94D-01 6.28D-01 1.28D+00 1.97D+00 2.51D+00 CP: 2.52D+00 2.31D+00 2.05D+00 1.46D+00 1.16D+00 E= -4819.80103825345 Delta-E= -0.000000000975 Rises=F Damp=F DIIS: error= 6.52D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80103825345 IErMin=16 ErrMin= 6.52D-08 ErrMax= 6.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-12 BMatP= 8.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-04-0.579D-03-0.475D-04-0.260D-03 0.168D-02 0.458D-02 Coeff-Com: 0.416D-02 0.146D-01 0.299D-01 0.259D-01-0.770D-01-0.143D+00 Coeff-Com: -0.715D-01 0.808D-01 0.518D+00 0.613D+00 Coeff: 0.301D-04-0.579D-03-0.475D-04-0.260D-03 0.168D-02 0.458D-02 Coeff: 0.416D-02 0.146D-01 0.299D-01 0.259D-01-0.770D-01-0.143D+00 Coeff: -0.715D-01 0.808D-01 0.518D+00 0.613D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.29D-09 MaxDP=1.93D-06 DE=-9.75D-10 OVMax= 4.76D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.54D-09 CP: 1.00D+00 1.10D+00 5.29D-02 5.37D-01 5.91D-01 CP: 4.95D-01 6.30D-01 1.30D+00 2.00D+00 2.55D+00 CP: 2.60D+00 2.49D+00 2.41D+00 1.79D+00 1.77D+00 CP: 1.15D+00 E= -4819.80103825357 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 4.97D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80103825357 IErMin=17 ErrMin= 4.97D-08 ErrMax= 4.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 4.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-04-0.878D-03-0.112D-04-0.250D-03 0.108D-02 0.339D-02 Coeff-Com: 0.381D-02 0.150D-01 0.320D-01 0.488D-01-0.227D-01-0.792D-01 Coeff-Com: -0.168D+00-0.110D+00 0.130D+00 0.494D+00 0.654D+00 Coeff: 0.583D-04-0.878D-03-0.112D-04-0.250D-03 0.108D-02 0.339D-02 Coeff: 0.381D-02 0.150D-01 0.320D-01 0.488D-01-0.227D-01-0.792D-01 Coeff: -0.168D+00-0.110D+00 0.130D+00 0.494D+00 0.654D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=1.26D-06 DE=-1.24D-10 OVMax= 3.13D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 9.76D-10 CP: 1.00D+00 1.10D+00 5.29D-02 5.37D-01 5.91D-01 CP: 4.95D-01 6.30D-01 1.30D+00 2.00D+00 2.56D+00 CP: 2.63D+00 2.59D+00 2.67D+00 2.10D+00 2.20D+00 CP: 1.81D+00 1.21D+00 E= -4819.80103825441 Delta-E= -0.000000000840 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4819.80103825441 IErMin=18 ErrMin= 3.75D-08 ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 2.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-04-0.422D-03-0.592D-04 0.106D-03-0.211D-03 0.803D-03 Coeff-Com: 0.599D-03 0.520D-02 0.104D-01 0.284D-01 0.139D-01 0.166D-01 Coeff-Com: -0.110D+00-0.135D+00-0.140D+00 0.116D+00 0.528D+00 0.666D+00 Coeff: 0.325D-04-0.422D-03-0.592D-04 0.106D-03-0.211D-03 0.803D-03 Coeff: 0.599D-03 0.520D-02 0.104D-01 0.284D-01 0.139D-01 0.166D-01 Coeff: -0.110D+00-0.135D+00-0.140D+00 0.116D+00 0.528D+00 0.666D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.18D-09 MaxDP=9.83D-07 DE=-8.40D-10 OVMax= 2.40D-06 SCF Done: E(RB3LYP) = -4819.80103825 A.U. after 18 cycles NFock= 18 Conv=0.32D-08 -V/T= 2.0168 KE= 4.740362961694D+03 PE=-4.868598216591D+04 EE= 2.046693446504D+04 Leave Link 502 at Tue Apr 1 07:04:41 2025, MaxMem= 4026531840 cpu: 7209.4 elap: 401.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 07:04:41 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74640 LenP2D= 215328. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 07:04:42 2025, MaxMem= 4026531840 cpu: 13.0 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 07:04:42 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 07:06:01 2025, MaxMem= 4026531840 cpu: 1412.9 elap: 78.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61987666D+01 1.77809960D+00-7.27820593D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000123510 -0.000043461 0.000010011 2 1 -0.000002983 0.000056836 -0.000012100 3 6 0.000068641 -0.000020059 0.000073203 4 1 -0.000004683 0.000001666 -0.000023582 5 6 -0.000078828 0.000031535 -0.000037520 6 1 0.000021867 -0.000008383 -0.000000524 7 1 0.000019303 0.000010965 -0.000008023 8 6 0.000057839 -0.000010343 0.000004324 9 7 -0.000042013 0.000046811 -0.000014499 10 6 0.000060486 -0.000075456 0.000054664 11 1 -0.000002344 0.000011984 -0.000010467 12 7 -0.000067592 0.000047682 -0.000023833 13 6 0.000000236 -0.000009518 0.000005942 14 1 0.000029414 -0.000016825 0.000021762 15 6 0.000070036 0.000034155 -0.000150143 16 8 -0.000008722 -0.000011202 0.000066947 17 7 0.000002578 -0.000041137 -0.000038335 18 1 0.000004342 -0.000010637 0.000014817 19 6 0.000024335 0.000011403 0.000049351 20 1 -0.000003834 0.000005869 0.000009941 21 6 -0.000041239 -0.000002461 -0.000018609 22 1 -0.000007106 0.000005491 0.000014596 23 1 -0.000013807 0.000000898 0.000004804 24 16 0.000050142 -0.000000744 -0.000016059 25 6 -0.000129717 0.000010121 0.000018310 26 8 0.000027443 -0.000010502 -0.000023048 27 7 -0.000075144 0.000008084 -0.000026795 28 1 0.000021214 -0.000031240 0.000052569 29 6 0.000112061 0.000015930 -0.000047870 30 1 -0.000025950 -0.000007956 0.000037996 31 6 -0.000029241 0.000036587 -0.000003541 32 1 0.000010797 -0.000018838 0.000017829 33 1 0.000007086 0.000002280 0.000002121 34 16 0.000018800 0.000004673 -0.000011161 35 6 -0.000136443 -0.000092273 -0.000062053 36 8 0.000040344 0.000022005 0.000054036 37 7 0.000059728 -0.000055439 0.000028576 38 1 -0.000003989 -0.000021593 0.000017586 39 6 0.000005315 0.000031099 -0.000043159 40 1 -0.000013733 0.000029241 0.000006443 41 6 0.000027883 -0.000020234 0.000038022 42 1 -0.000013224 0.000022411 0.000005790 43 1 0.000009108 0.000001975 -0.000010471 44 6 -0.000050505 -0.000045419 -0.000006905 45 7 -0.000015902 0.000017701 0.000005471 46 6 0.000022339 -0.000038340 -0.000062981 47 1 -0.000006130 0.000004018 0.000005915 48 7 -0.000110371 0.000039346 0.000173063 49 6 0.000140532 0.000007315 -0.000067126 50 1 -0.000007075 -0.000011450 0.000004010 51 6 -0.000012274 0.000139234 -0.000027993 52 8 0.000007874 -0.000099715 -0.000018688 53 26 -0.000052097 0.000143937 -0.000175495 54 6 0.000023628 0.000027222 0.000031139 55 6 0.000003850 0.000003937 0.000046632 56 6 -0.000007797 -0.000002037 -0.000029863 57 6 0.000021015 -0.000029856 -0.000048483 58 7 -0.000001089 -0.000065106 0.000086155 59 6 -0.000039172 -0.000029594 -0.000048250 60 6 0.000020601 -0.000025569 0.000027752 61 6 0.000037523 -0.000003837 -0.000043733 62 6 0.000035676 0.000032290 -0.000076422 63 6 0.000030213 0.000018428 -0.000001442 64 6 0.000041154 0.000109383 0.000013192 65 6 -0.000003756 -0.000019536 -0.000060061 66 6 -0.000107777 -0.000091609 0.000051710 67 8 0.000097497 0.000045137 0.000001636 68 8 0.000000793 0.000052208 -0.000070646 69 7 0.000002721 -0.000043247 0.000048934 70 6 -0.000020788 -0.000020929 -0.000019139 71 6 -0.000007438 0.000015749 0.000023451 72 6 0.000015911 0.000004917 -0.000009576 73 6 -0.000018924 -0.000004804 -0.000000333 74 6 0.000002662 0.000010433 0.000002325 75 6 0.000024599 0.000010905 0.000030861 76 6 -0.000010708 -0.000013164 -0.000008407 77 7 0.000087106 -0.000124522 -0.000086248 78 6 0.000006828 -0.000009987 0.000028406 79 6 -0.000029076 -0.000020212 0.000056283 80 6 0.000027478 0.000005770 -0.000015474 81 6 -0.000070624 0.000047869 0.000063791 82 6 0.000007500 0.000005744 -0.000021978 83 6 0.000007037 -0.000011050 -0.000015252 84 6 -0.000027337 0.000017272 -0.000021538 85 7 0.000015944 0.000016065 0.000041436 86 6 -0.000007619 -0.000014621 -0.000058584 87 6 -0.000041567 0.000027902 0.000096556 88 6 0.000002227 0.000006184 -0.000143731 89 6 0.000030286 -0.000010482 0.000085434 90 6 0.000017320 -0.000011980 -0.000032684 91 6 0.000012647 0.000038518 0.000027132 92 6 0.000096320 -0.000113735 0.000027316 93 6 -0.000056612 0.000251501 0.000198028 94 8 -0.000055114 -0.000051016 -0.000113629 95 8 0.000030808 -0.000123132 -0.000080782 96 1 0.000000664 -0.000000534 -0.000006395 97 1 -0.000004710 -0.000002493 0.000009665 98 1 -0.000001253 -0.000001048 0.000009921 99 1 0.000008965 0.000015221 0.000008099 100 1 -0.000004369 0.000003236 -0.000004313 101 1 -0.000008400 -0.000007588 -0.000002200 102 1 -0.000009830 -0.000006956 0.000001851 103 1 -0.000000687 -0.000006462 -0.000007513 104 1 0.000003269 0.000004151 -0.000001752 105 1 0.000005128 -0.000017161 -0.000019640 106 1 -0.000026985 -0.000014267 0.000008719 107 1 -0.000009714 0.000018737 0.000016107 108 1 -0.000032845 0.000007389 -0.000002402 109 1 0.000004100 0.000015490 -0.000005333 110 1 0.000009080 0.000000014 0.000003313 111 1 0.000005074 -0.000005911 0.000018344 112 1 0.000001339 0.000004516 0.000006246 113 1 0.000003460 -0.000005355 0.000001287 114 1 0.000004587 0.000000185 0.000001462 115 1 -0.000000749 -0.000005450 -0.000004135 116 1 0.000003606 -0.000013294 0.000019879 117 1 -0.000018687 0.000010579 0.000044530 118 1 0.000004911 -0.000003387 -0.000007371 119 1 -0.000016685 0.000007262 -0.000015824 120 1 -0.000033932 -0.000039120 0.000011160 121 1 0.000001767 -0.000034253 0.000006672 122 1 0.000004473 -0.000007882 0.000003087 123 1 0.000011465 0.000011379 -0.000000874 124 1 -0.000004069 0.000004181 0.000000826 125 1 -0.000027707 -0.000001104 0.000023112 126 1 -0.000005777 0.000003021 0.000008151 127 1 -0.000014432 0.000002932 -0.000006786 128 6 0.000133956 -0.000076710 0.000049237 129 8 -0.000050977 0.000049300 -0.000013792 130 6 -0.000062293 -0.000015041 -0.000025784 131 1 0.000004482 0.000012666 -0.000010206 132 1 0.000022601 0.000008941 0.000007929 133 1 0.000013133 -0.000003889 -0.000010914 134 7 -0.000135757 0.000019622 0.000036193 135 1 0.000037638 -0.000016211 0.000017742 136 1 0.000039613 -0.000015749 0.000018298 137 6 0.000080772 0.000199930 0.000023563 138 8 -0.000056662 -0.000089640 -0.000011159 139 6 -0.000054435 -0.000040842 -0.000024997 140 1 -0.000003614 0.000018454 0.000003066 141 1 0.000000216 -0.000016631 -0.000013623 142 1 0.000034020 -0.000011174 0.000012266 143 7 0.000026889 -0.000036098 0.000046693 144 1 0.000004151 0.000025622 -0.000074004 145 1 0.000030870 0.000027280 0.000010326 146 6 -0.000023058 0.000020094 -0.000044434 147 8 0.000030356 0.000014500 0.000037229 148 6 -0.000008185 -0.000047862 0.000004175 149 1 0.000016228 -0.000006417 0.000014942 150 1 0.000007908 0.000012473 0.000013345 151 1 -0.000007906 0.000024123 -0.000022643 152 7 0.000039952 0.000033171 -0.000038274 153 1 -0.000014165 -0.000010640 0.000053283 154 1 0.000007975 -0.000020739 -0.000015386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251501 RMS 0.000045013 Leave Link 716 at Tue Apr 1 07:06:01 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000241348 RMS 0.000030380 Search for a local minimum. Step number 47 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30380D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 DE= -4.25D-06 DEPred=-2.91D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-02 DXNew= 1.1382D+00 1.3024D-01 Trust test= 1.46D+00 RLast= 4.34D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 1 ITU= 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00011 0.00057 0.00077 0.00182 0.00240 Eigenvalues --- 0.00251 0.00270 0.00280 0.00320 0.00331 Eigenvalues --- 0.00359 0.00433 0.00448 0.00490 0.00508 Eigenvalues --- 0.00561 0.00605 0.00668 0.00712 0.00727 Eigenvalues --- 0.00755 0.00778 0.00792 0.00807 0.00825 Eigenvalues --- 0.00944 0.00984 0.00998 0.01043 0.01097 Eigenvalues --- 0.01120 0.01253 0.01281 0.01297 0.01329 Eigenvalues --- 0.01332 0.01364 0.01394 0.01405 0.01415 Eigenvalues --- 0.01429 0.01448 0.01471 0.01494 0.01523 Eigenvalues --- 0.01554 0.01579 0.01604 0.01633 0.01662 Eigenvalues --- 0.01702 0.01732 0.01770 0.01807 0.01837 Eigenvalues --- 0.01861 0.01892 0.01898 0.01911 0.01945 Eigenvalues --- 0.01949 0.01962 0.01985 0.01997 0.02015 Eigenvalues --- 0.02040 0.02053 0.02063 0.02076 0.02092 Eigenvalues --- 0.02106 0.02117 0.02136 0.02168 0.02172 Eigenvalues --- 0.02186 0.02198 0.02210 0.02232 0.02243 Eigenvalues --- 0.02322 0.02351 0.02411 0.02430 0.02476 Eigenvalues --- 0.02585 0.02651 0.02701 0.02767 0.02959 Eigenvalues --- 0.03104 0.03155 0.03234 0.03341 0.03478 Eigenvalues --- 0.03662 0.03891 0.03917 0.03943 0.04168 Eigenvalues --- 0.04231 0.04392 0.04484 0.04596 0.04673 Eigenvalues --- 0.04755 0.04781 0.04843 0.04968 0.04995 Eigenvalues --- 0.05068 0.05165 0.05192 0.05344 0.05365 Eigenvalues --- 0.05409 0.05419 0.05428 0.05448 0.05526 Eigenvalues --- 0.05609 0.05645 0.05656 0.05737 0.05751 Eigenvalues --- 0.05859 0.05968 0.06000 0.06088 0.06200 Eigenvalues --- 0.06285 0.06394 0.06677 0.06732 0.06874 Eigenvalues --- 0.06927 0.06961 0.06986 0.07083 0.07102 Eigenvalues --- 0.07113 0.07176 0.07194 0.07201 0.07209 Eigenvalues --- 0.07255 0.07330 0.07381 0.07396 0.07512 Eigenvalues --- 0.07605 0.07641 0.08030 0.08564 0.09224 Eigenvalues --- 0.09469 0.09518 0.09541 0.09618 0.09661 Eigenvalues --- 0.09778 0.09996 0.10571 0.11093 0.11272 Eigenvalues --- 0.11626 0.11763 0.12099 0.12377 0.12986 Eigenvalues --- 0.13033 0.13049 0.13320 0.13402 0.13462 Eigenvalues --- 0.13986 0.14164 0.14339 0.14509 0.15288 Eigenvalues --- 0.15588 0.15692 0.15748 0.15846 0.15890 Eigenvalues --- 0.15906 0.15927 0.15960 0.15973 0.15983 Eigenvalues --- 0.15988 0.15993 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16003 0.16003 0.16004 0.16007 0.16007 Eigenvalues --- 0.16012 0.16020 0.16020 0.16022 0.16035 Eigenvalues --- 0.16044 0.16056 0.16078 0.16098 0.16139 Eigenvalues --- 0.16192 0.16221 0.16329 0.16450 0.16739 Eigenvalues --- 0.17082 0.17248 0.17547 0.17753 0.18142 Eigenvalues --- 0.18346 0.18953 0.19146 0.19231 0.19412 Eigenvalues --- 0.19525 0.19955 0.20147 0.20226 0.20742 Eigenvalues --- 0.21050 0.21206 0.21607 0.21852 0.21996 Eigenvalues --- 0.22088 0.22389 0.22760 0.22794 0.23005 Eigenvalues --- 0.23084 0.23227 0.23284 0.23339 0.23498 Eigenvalues --- 0.23687 0.23737 0.23783 0.23813 0.23849 Eigenvalues --- 0.23891 0.23912 0.24163 0.24263 0.24469 Eigenvalues --- 0.24552 0.24608 0.24738 0.24781 0.24825 Eigenvalues --- 0.24853 0.24911 0.24923 0.24925 0.24971 Eigenvalues --- 0.24976 0.24988 0.24992 0.24994 0.25005 Eigenvalues --- 0.25006 0.25013 0.25040 0.25080 0.25103 Eigenvalues --- 0.25130 0.25241 0.25408 0.25471 0.25714 Eigenvalues --- 0.26124 0.26265 0.26484 0.26561 0.26806 Eigenvalues --- 0.27097 0.27709 0.27866 0.27920 0.28385 Eigenvalues --- 0.28454 0.28669 0.28748 0.28834 0.29159 Eigenvalues --- 0.29703 0.30076 0.30312 0.30551 0.30593 Eigenvalues --- 0.31039 0.31373 0.31450 0.31935 0.32343 Eigenvalues --- 0.32403 0.32482 0.32509 0.32618 0.32755 Eigenvalues --- 0.32941 0.32976 0.33125 0.33376 0.33846 Eigenvalues --- 0.33881 0.33902 0.33909 0.33933 0.33936 Eigenvalues --- 0.33960 0.33982 0.33987 0.33995 0.34028 Eigenvalues --- 0.34059 0.34065 0.34117 0.34140 0.34142 Eigenvalues --- 0.34181 0.34190 0.34194 0.34201 0.34212 Eigenvalues --- 0.34224 0.34235 0.34272 0.34284 0.34294 Eigenvalues --- 0.34315 0.34323 0.34332 0.34360 0.34377 Eigenvalues --- 0.34397 0.34412 0.34428 0.34441 0.34449 Eigenvalues --- 0.34465 0.34472 0.34487 0.34497 0.34510 Eigenvalues --- 0.34514 0.34526 0.34536 0.34568 0.34583 Eigenvalues --- 0.34629 0.34641 0.34680 0.34774 0.34899 Eigenvalues --- 0.35053 0.35516 0.35621 0.35658 0.35753 Eigenvalues --- 0.35764 0.36063 0.36118 0.36130 0.36277 Eigenvalues --- 0.36374 0.36519 0.36718 0.37472 0.37744 Eigenvalues --- 0.38613 0.38786 0.38892 0.39460 0.39796 Eigenvalues --- 0.39836 0.40665 0.41602 0.42013 0.42573 Eigenvalues --- 0.42958 0.43220 0.43936 0.44683 0.44769 Eigenvalues --- 0.45047 0.45193 0.45275 0.45357 0.45460 Eigenvalues --- 0.45544 0.45646 0.45941 0.46003 0.46048 Eigenvalues --- 0.46173 0.46545 0.47205 0.47347 0.47827 Eigenvalues --- 0.47950 0.48487 0.48674 0.48949 0.49031 Eigenvalues --- 0.49218 0.50201 0.50568 0.50597 0.50908 Eigenvalues --- 0.51476 0.51646 0.52315 0.52537 0.53298 Eigenvalues --- 0.53852 0.54266 0.56634 0.58292 0.60902 Eigenvalues --- 0.61963 0.62434 0.77150 0.79020 0.81471 Eigenvalues --- 0.81669 0.90371 0.90978 0.91657 0.92085 Eigenvalues --- 0.92958 0.93481 0.93730 1.02024 1.43400 Eigenvalues --- 4.07854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.43247740D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.25D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7375839586D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 7.77D-09 Info= 0 Equed=N FErr= 1.46D-08 BErr= 5.19D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.42D-08 Info= 0 Equed=N FErr= 3.03D-09 BErr= 5.98D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.76D-08 Info= 0 Equed=N FErr= 1.66D-09 BErr= 5.39D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.56D-08 Info= 0 Equed=N FErr= 8.62D-10 BErr= 2.70D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.39D-07 Info= 0 Equed=N FErr= 2.38D-10 BErr= 8.80D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.38D-07 Info= 0 Equed=N FErr= 1.85D-10 BErr= 4.85D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.54D-06 Info= 0 Equed=N FErr= 2.04D-11 BErr= 5.13D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.79475 -1.87399 1.68753 -1.60829 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00903356 RMS(Int)= 0.00020914 Iteration 2 RMS(Cart)= 0.00021798 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000101 ITry= 1 IFail=0 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94333 -0.00005 0.00012 -0.00009 0.00003 1.94336 R2 2.76986 0.00000 0.00026 -0.00006 0.00020 2.77006 R3 2.59388 -0.00004 -0.00041 -0.00009 -0.00050 2.59338 R4 2.06880 -0.00000 0.00005 -0.00001 0.00003 2.06883 R5 2.94760 -0.00003 -0.00038 -0.00007 -0.00044 2.94716 R6 2.89968 0.00001 -0.00022 0.00004 -0.00018 2.89951 R7 2.07559 0.00002 -0.00001 0.00005 0.00004 2.07563 R8 2.06710 -0.00001 0.00004 -0.00001 0.00002 2.06712 R9 2.82895 -0.00000 0.00006 -0.00001 0.00005 2.82900 R10 2.62228 -0.00002 0.00018 -0.00008 0.00010 2.62238 R11 2.60756 0.00001 -0.00007 0.00005 -0.00002 2.60754 R12 2.50806 0.00003 0.00004 0.00001 0.00005 2.50811 R13 2.03945 -0.00000 -0.00002 -0.00000 -0.00002 2.03943 R14 2.58764 0.00001 -0.00016 0.00005 -0.00011 2.58753 R15 2.59456 -0.00000 0.00016 -0.00004 0.00012 2.59468 R16 3.74426 0.00000 -0.00019 0.00009 -0.00010 3.74416 R17 2.03788 -0.00000 -0.00001 -0.00000 -0.00001 2.03786 R18 2.31554 0.00005 0.00015 -0.00000 0.00015 2.31569 R19 2.58342 -0.00009 -0.00037 -0.00005 -0.00042 2.58300 R20 1.91650 0.00002 0.00019 0.00001 0.00021 1.91670 R21 2.76269 -0.00003 0.00009 -0.00007 0.00002 2.76271 R22 2.59897 0.00004 0.00048 -0.00002 0.00046 2.59943 R23 2.06866 0.00000 -0.00000 0.00001 0.00001 2.06867 R24 2.91278 0.00003 -0.00028 0.00003 -0.00025 2.91253 R25 2.91300 0.00003 -0.00008 0.00014 0.00007 2.91306 R26 2.06949 0.00000 -0.00001 0.00000 -0.00001 2.06948 R27 2.06601 -0.00001 0.00001 -0.00001 -0.00001 2.06600 R28 3.46628 0.00002 0.00018 0.00004 0.00022 3.46650 R29 3.56953 -0.00001 -0.00034 0.00004 -0.00030 3.56924 R30 2.33154 0.00003 0.00001 0.00002 0.00003 2.33156 R31 2.54434 -0.00006 0.00000 -0.00002 -0.00002 2.54432 R32 1.91095 0.00000 0.00003 0.00000 0.00003 1.91098 R33 2.74343 0.00002 0.00026 0.00000 0.00026 2.74369 R34 2.58603 -0.00001 -0.00014 0.00002 -0.00012 2.58591 R35 2.06951 -0.00001 0.00003 -0.00001 0.00002 2.06953 R36 2.90933 0.00001 -0.00018 -0.00007 -0.00024 2.90908 R37 2.91502 0.00005 0.00001 0.00004 0.00005 2.91508 R38 2.06744 0.00002 -0.00005 0.00005 -0.00001 2.06743 R39 2.06550 -0.00000 0.00005 -0.00001 0.00004 2.06554 R40 3.48276 0.00003 -0.00004 -0.00003 -0.00008 3.48268 R41 3.56245 -0.00001 -0.00012 -0.00004 -0.00016 3.56229 R42 2.33742 -0.00007 -0.00025 -0.00001 -0.00026 2.33716 R43 2.55544 0.00002 0.00033 -0.00001 0.00032 2.55576 R44 1.93018 -0.00000 0.00001 0.00001 0.00002 1.93020 R45 2.76697 -0.00011 -0.00015 -0.00014 -0.00028 2.76668 R46 2.06601 -0.00002 -0.00000 -0.00003 -0.00003 2.06598 R47 2.90840 0.00001 -0.00007 0.00005 -0.00002 2.90838 R48 2.91503 -0.00005 0.00016 -0.00012 0.00004 2.91508 R49 2.06494 0.00002 0.00005 0.00003 0.00009 2.06503 R50 2.07508 -0.00001 0.00003 -0.00003 0.00000 2.07508 R51 2.82993 -0.00005 0.00008 -0.00010 -0.00002 2.82991 R52 2.61386 -0.00003 0.00019 -0.00006 0.00013 2.61399 R53 2.61900 0.00006 -0.00012 0.00008 -0.00004 2.61896 R54 2.49551 -0.00003 -0.00004 0.00003 -0.00002 2.49550 R55 2.04071 -0.00001 0.00003 -0.00003 0.00000 2.04071 R56 2.61659 0.00004 -0.00003 0.00012 0.00009 2.61668 R57 2.58203 -0.00012 0.00014 -0.00026 -0.00012 2.58192 R58 3.69671 -0.00000 0.00000 0.00000 0.00001 3.69672 R59 2.03674 -0.00001 -0.00005 -0.00000 -0.00005 2.03668 R60 2.33531 -0.00002 0.00001 0.00001 0.00001 2.33533 R61 2.56970 -0.00002 0.00002 -0.00006 -0.00004 2.56966 R62 3.67497 0.00005 -0.00059 0.00038 -0.00022 3.67475 R63 3.84114 0.00004 0.00002 0.00026 0.00028 3.84142 R64 3.92215 -0.00009 0.00056 -0.00062 -0.00006 3.92209 R65 3.85226 -0.00004 0.00007 -0.00024 -0.00017 3.85210 R66 2.61668 -0.00004 -0.00032 -0.00002 -0.00033 2.61634 R67 2.64609 0.00001 0.00040 -0.00007 0.00033 2.64642 R68 2.06264 -0.00003 -0.00020 0.00004 -0.00016 2.06248 R69 2.61390 0.00004 0.00019 0.00002 0.00021 2.61412 R70 2.63547 0.00000 -0.00019 0.00002 -0.00018 2.63529 R71 2.04838 -0.00000 0.00002 -0.00001 0.00001 2.04839 R72 2.63340 -0.00002 0.00014 -0.00003 0.00012 2.63352 R73 2.63230 -0.00004 -0.00022 -0.00001 -0.00023 2.63207 R74 2.04890 0.00000 0.00004 -0.00001 0.00003 2.04892 R75 2.65038 0.00005 0.00005 0.00008 0.00013 2.65051 R76 2.61346 -0.00001 -0.00016 0.00000 -0.00015 2.61331 R77 2.04931 -0.00001 0.00002 -0.00002 0.00000 2.04931 R78 2.62434 -0.00001 0.00040 -0.00007 0.00033 2.62467 R79 2.60797 -0.00003 -0.00040 0.00003 -0.00038 2.60760 R80 2.75324 0.00003 0.00023 0.00000 0.00023 2.75347 R81 2.59093 -0.00004 -0.00012 -0.00002 -0.00014 2.59079 R82 2.83575 -0.00003 0.00008 -0.00010 -0.00002 2.83573 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0.00079 D410 0.03104 -0.00001 0.00105 -0.00033 0.00073 0.03177 D411 -3.12366 -0.00000 0.00079 -0.00016 0.00062 -3.12304 D412 -1.84897 -0.00000 0.00320 -0.00051 0.00269 -1.84628 D413 0.30490 0.00000 0.00324 -0.00061 0.00262 0.30752 D414 2.35081 0.00000 0.00371 -0.00072 0.00299 2.35380 D415 1.27106 -0.00001 0.00235 -0.00055 0.00180 1.27286 D416 -2.85826 -0.00000 0.00239 -0.00065 0.00174 -2.85652 D417 -0.81236 -0.00000 0.00286 -0.00076 0.00210 -0.81025 D418 -2.20799 0.00001 -0.00080 0.00021 -0.00059 -2.20858 D419 -0.15307 0.00002 -0.00276 0.00093 -0.00183 -0.15491 D420 1.90921 0.00001 -0.00162 0.00045 -0.00118 1.90804 D421 1.92534 -0.00000 -0.00088 0.00025 -0.00062 1.92472 D422 -2.30293 0.00001 -0.00284 0.00098 -0.00187 -2.30480 D423 -0.24064 -0.00000 -0.00170 0.00049 -0.00121 -0.24185 D424 -0.09819 0.00000 -0.00089 0.00031 -0.00058 -0.09878 D425 1.95672 0.00001 -0.00286 0.00103 -0.00183 1.95489 D426 -2.26417 0.00000 -0.00172 0.00055 -0.00117 -2.26535 D427 0.63431 -0.00002 -0.00157 0.00066 -0.00091 0.63340 D428 -2.54222 0.00004 -0.00220 0.00115 -0.00106 -2.54328 D429 -1.46806 -0.00003 -0.00113 0.00043 -0.00070 -1.46876 D430 1.63859 0.00003 -0.00177 0.00092 -0.00085 1.63774 D431 2.81691 -0.00004 -0.00004 0.00019 0.00015 2.81706 D432 -0.35962 0.00002 -0.00067 0.00067 0.00000 -0.35962 D433 -0.59642 -0.00001 -0.00538 -0.00194 -0.00732 -0.60374 D434 1.47804 -0.00001 -0.00523 -0.00224 -0.00747 1.47056 D435 -2.73436 0.00000 -0.00484 -0.00188 -0.00673 -2.74109 D436 2.55806 -0.00001 -0.00726 0.00014 -0.00712 2.55095 D437 -1.65067 -0.00002 -0.00710 -0.00017 -0.00727 -1.65794 D438 0.42012 0.00000 -0.00672 0.00020 -0.00652 0.41360 D439 -2.34311 0.00001 -0.06063 0.00054 -0.06009 -2.40321 D440 -0.21625 0.00001 -0.06004 0.00067 -0.05938 -0.27563 D441 1.90022 -0.00001 -0.06261 0.00061 -0.06200 1.83822 D442 0.78823 -0.00004 -0.05502 -0.00219 -0.05720 0.73102 D443 2.91508 -0.00004 -0.05443 -0.00206 -0.05649 2.85860 D444 -1.25163 -0.00006 -0.05700 -0.00211 -0.05911 -1.31074 D445 -1.47772 0.00000 0.01096 -0.00034 0.01061 -1.46711 D446 0.62176 -0.00000 0.01036 -0.00034 0.01002 0.63178 D447 2.73379 -0.00001 0.01068 -0.00055 0.01013 2.74392 D448 1.64392 -0.00001 0.01245 -0.00131 0.01114 1.65506 D449 -2.53978 -0.00001 0.01185 -0.00130 0.01055 -2.52923 D450 -0.42775 -0.00003 0.01217 -0.00151 0.01066 -0.41710 Item Value Threshold Converged? Maximum Force 0.000241 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.163582 0.010000 NO RMS Displacement 0.009032 0.006667 NO Predicted change in Energy=-5.749055D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 07:06:01 2025, MaxMem= 4026531840 cpu: 11.4 elap: 0.7 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.445451 6.373136 18.198364 2 1 0 21.880050 5.441108 18.194568 3 6 0 21.301363 6.938544 19.543089 4 1 0 20.235733 7.040752 19.772276 5 6 0 21.957050 5.982541 20.586346 6 1 0 23.048310 6.052252 20.482790 7 1 0 21.696018 6.358379 21.579908 8 6 0 21.521916 4.563246 20.392978 9 7 0 22.022617 3.828454 19.327568 10 6 0 21.345137 2.688062 19.373172 11 1 0 21.503904 1.871066 18.686128 12 7 0 20.440731 2.612370 20.398453 13 6 0 20.560457 3.818071 21.044361 14 1 0 19.960744 4.063914 21.906239 15 6 0 21.895516 8.345302 19.692266 16 8 0 21.638836 9.049138 20.661987 17 7 0 13.101558 3.051880 26.321643 18 1 0 13.590069 2.954873 27.205217 19 6 0 13.932019 2.850168 25.135479 20 1 0 14.241089 3.813149 24.716561 21 6 0 15.167937 2.011408 25.515508 22 1 0 14.846527 1.060808 25.954084 23 1 0 15.746674 1.777021 24.618075 24 16 0 16.295500 2.807477 26.723763 25 6 0 13.200763 2.119501 23.991935 26 8 0 13.513490 2.380572 22.827319 27 7 0 12.165998 3.575998 20.058235 28 1 0 12.888291 4.256223 20.253698 29 6 0 12.323031 2.751378 18.873601 30 1 0 11.494782 2.938006 18.181845 31 6 0 13.672542 3.028654 18.186759 32 1 0 14.490629 2.730928 18.849341 33 1 0 13.726447 2.422147 17.279029 34 16 0 13.898220 4.813185 17.785514 35 6 0 12.254366 1.241154 19.180357 36 8 0 11.762580 0.463761 18.353667 37 7 0 12.823910 0.845652 20.341529 38 1 0 13.075921 1.531580 21.055175 39 6 0 12.850191 -0.566786 20.725997 40 1 0 12.981269 -1.143490 19.806505 41 6 0 14.004886 -0.892626 21.689935 42 1 0 13.879326 -0.322980 22.613990 43 1 0 13.902176 -1.953311 21.954869 44 6 0 15.365687 -0.646959 21.115092 45 7 0 15.909981 -1.470913 20.146449 46 6 0 17.103421 -0.952118 19.921878 47 1 0 17.820265 -1.368073 19.229568 48 7 0 17.402741 0.155425 20.697198 49 6 0 16.275559 0.344746 21.445777 50 1 0 16.177339 1.160286 22.143507 51 6 0 11.467952 -0.885236 21.332293 52 8 0 11.223108 -0.834583 22.542537 53 26 0 19.021504 1.252734 20.649103 54 6 0 20.755790 -1.045185 18.812950 55 6 0 20.301890 0.023677 23.510108 56 6 0 17.264535 3.625547 22.445820 57 6 0 17.700990 2.540468 17.752793 58 7 0 20.263625 -0.183854 21.067181 59 6 0 20.909041 -1.044808 20.188950 60 6 0 21.756532 -1.986777 20.908334 61 6 0 21.614358 -1.686773 22.238519 62 6 0 20.691971 -0.567105 22.321656 63 6 0 22.257050 -2.367498 23.407442 64 6 0 22.611942 -3.039793 20.267047 65 6 0 24.043139 -2.562632 19.892886 66 6 0 25.119661 -2.794668 20.979862 67 8 0 26.242795 -2.272974 20.752148 68 8 0 24.854563 -3.503788 21.989254 69 7 0 18.817277 1.741238 22.611728 70 6 0 19.428896 1.102012 23.650846 71 6 0 19.053767 1.687689 24.918517 72 6 0 18.189569 2.719116 24.623098 73 6 0 18.051482 2.733766 23.172148 74 6 0 19.547579 1.216385 26.256049 75 6 0 17.505359 3.671795 25.559031 76 6 0 18.458434 4.491706 26.441265 77 7 0 17.734350 2.812850 20.183378 78 6 0 17.118165 3.659530 21.061119 79 6 0 16.276157 4.606006 20.359508 80 6 0 16.410843 4.318812 19.019533 81 6 0 17.321224 3.180098 18.941873 82 6 0 15.420460 5.635300 21.040727 83 6 0 15.775243 4.981162 17.831282 84 6 0 16.086963 6.480109 17.690222 85 7 0 19.179247 0.807820 18.666072 86 6 0 18.543366 1.451306 17.624141 87 6 0 18.908129 0.838451 16.354736 88 6 0 19.780323 -0.174856 16.644020 89 6 0 19.929789 -0.167512 18.099786 90 6 0 18.393329 1.272369 15.014722 91 6 0 20.467119 -1.153167 15.740199 92 6 0 19.878781 -2.591934 15.803087 93 6 0 20.968787 -3.692898 16.098015 94 8 0 21.883646 -3.349905 16.892718 95 8 0 20.761089 -4.787823 15.530320 96 1 0 17.303176 1.158885 14.940761 97 1 0 18.621677 2.327002 14.807052 98 1 0 18.839157 0.674725 14.214066 99 1 0 14.810644 5.172100 21.828408 100 1 0 16.023735 6.420548 21.516864 101 1 0 14.740916 6.120143 20.336093 102 1 0 19.650614 0.125792 26.279753 103 1 0 20.534434 1.635780 26.498480 104 1 0 18.855890 1.495352 27.055424 105 1 0 22.541006 -1.647413 24.185448 106 1 0 21.572714 -3.093149 23.872851 107 1 0 23.162344 -2.897493 23.085371 108 1 0 19.154956 -2.670260 16.625734 109 1 0 19.338425 -2.844558 14.885429 110 1 0 15.735975 7.050479 18.554826 111 1 0 17.167921 6.633899 17.599974 112 1 0 15.606491 6.889875 16.793555 113 1 0 19.058242 3.852282 27.094917 114 1 0 19.145570 5.053502 25.799514 115 1 0 17.904105 5.202814 27.064660 116 1 0 24.363661 -3.107412 18.995756 117 1 0 24.050802 -1.502702 19.614786 118 1 0 20.433940 -0.782169 14.708509 119 1 0 21.522446 -1.231879 16.023303 120 1 0 22.723625 -3.885384 20.952026 121 1 0 22.130814 -3.405468 19.352330 122 1 0 17.285185 2.925936 16.828373 123 1 0 16.704486 4.368993 23.001893 124 1 0 20.724871 -0.393486 24.416768 125 1 0 21.298037 -1.795623 18.235018 126 1 0 16.123592 4.489969 16.920547 127 1 0 16.896128 4.375544 24.987141 128 6 0 20.457598 6.579375 17.268323 129 8 0 19.629424 7.483219 17.361411 130 6 0 20.456544 5.585348 16.115857 131 1 0 21.467361 5.271318 15.836256 132 1 0 19.906461 4.686764 16.422722 133 1 0 19.951294 6.029894 15.255563 134 7 0 22.783273 8.709739 18.718928 135 1 0 22.801302 8.175366 17.861732 136 1 0 23.092774 9.670874 18.709005 137 6 0 12.054792 3.943931 26.295417 138 8 0 11.612088 4.411509 25.255585 139 6 0 11.473515 4.305110 27.656412 140 1 0 10.383386 4.322186 27.579241 141 1 0 11.770670 3.615087 28.452555 142 1 0 11.801808 5.315101 27.927819 143 7 0 12.334207 1.156688 24.359168 144 1 0 11.920463 0.515776 23.672563 145 1 0 12.115451 1.033966 25.336729 146 6 0 10.962295 3.664215 20.703095 147 8 0 10.012199 2.948340 20.397109 148 6 0 10.901570 4.683429 21.828247 149 1 0 11.290053 4.254644 22.757994 150 1 0 11.488590 5.581446 21.604530 151 1 0 9.857816 4.962273 21.988199 152 7 0 10.524854 -1.197448 20.403766 153 1 0 10.719039 -0.897224 19.447321 154 1 0 9.563327 -1.150725 20.719177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243519 0.0160385 0.0153348 Leave Link 202 at Tue Apr 1 07:06:01 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18659.8008113077 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 07:06:01 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74654 LenP2D= 215354. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1281 1289 1297 1303 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 07:06:05 2025, MaxMem= 4026531840 cpu: 61.3 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 07:06:05 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.002726 -0.002722 -0.001985 Rot= 1.000000 -0.000011 0.000029 -0.000048 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92674752241 Leave Link 401 at Tue Apr 1 07:06:15 2025, MaxMem= 4026531840 cpu: 186.0 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80003621624 DIIS: error= 1.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80003621624 IErMin= 1 ErrMin= 1.86D-03 ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-04 BMatP= 4.74D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 GapD= 0.932 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.53D-05 MaxDP=7.21D-03 OVMax= 6.92D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.53D-05 CP: 1.00D+00 E= -4819.80102886496 Delta-E= -0.000992648715 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80102886496 IErMin= 2 ErrMin= 1.79D-04 ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-06 BMatP= 4.74D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: -0.856D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.855D-01 0.109D+01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=5.72D-03 DE=-9.93D-04 OVMax= 2.66D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 1.06D+00 E= -4819.80042331479 Delta-E= 0.000605550169 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80102886496 IErMin= 2 ErrMin= 1.79D-04 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-04 BMatP= 6.38D-06 IDIUse=3 WtCom= 2.27D-01 WtEn= 7.73D-01 Coeff-Com: -0.848D-01 0.104D+01 0.452D-01 Coeff-En: 0.000D+00 0.971D+00 0.285D-01 Coeff: -0.193D-01 0.987D+00 0.323D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=4.90D-03 DE= 6.06D-04 OVMax= 2.04D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.48D-06 CP: 1.00D+00 1.09D+00 2.53D-01 E= -4819.80101880122 Delta-E= -0.000595486432 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80102886496 IErMin= 4 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 6.38D-06 IDIUse=3 WtCom= 4.30D-01 WtEn= 5.70D-01 Coeff-Com: -0.608D-01 0.685D+00-0.352D-01 0.411D+00 Coeff-En: 0.000D+00 0.653D+00 0.000D+00 0.347D+00 Coeff: -0.261D-01 0.667D+00-0.151D-01 0.374D+00 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=2.93D-03 DE=-5.95D-04 OVMax= 1.76D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.12D+00 -3.65D-01 1.04D+00 E= -4819.80092682122 Delta-E= 0.000091980004 Rises=F Damp=F DIIS: error= 4.60D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80102886496 IErMin= 4 ErrMin= 1.76D-04 ErrMax= 4.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 6.38D-06 IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01 Coeff-Com: -0.376D-01 0.403D+00 0.108D+00 0.219D+00 0.308D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.709D+00 0.291D+00 Coeff: -0.119D-01 0.128D+00 0.343D-01 0.553D+00 0.296D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=3.28D-03 DE= 9.20D-05 OVMax= 1.32D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 1.12D+00 1.05D-01 -2.07D-01 1.37D+00 E= -4819.80102320368 Delta-E= -0.000096382464 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80102886496 IErMin= 6 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-05 BMatP= 6.38D-06 IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01 EnCoef did 6 forward-backward iterations Coeff-Com: -0.157D-01 0.126D+00-0.149D+00 0.700D+00 0.329D-02 0.335D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.497D+00 0.250D+00 0.254D+00 Coeff: -0.696D-02 0.559D-01-0.662D-01 0.587D+00 0.140D+00 0.290D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=1.68D-03 DE=-9.64D-05 OVMax= 2.51D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.12D+00 1.53D-02 7.55D-01 5.29D-01 CP: 5.56D-01 E= -4819.80103825563 Delta-E= -0.000015051952 Rises=F Damp=F DIIS: error= 9.14D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80103825563 IErMin= 7 ErrMin= 9.14D-05 ErrMax= 9.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-06 BMatP= 6.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-02 0.440D-01-0.799D-02 0.363D+00 0.134D+00 0.216D+00 Coeff-Com: 0.258D+00 Coeff: -0.711D-02 0.440D-01-0.799D-02 0.363D+00 0.134D+00 0.216D+00 Coeff: 0.258D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=5.35D-04 DE=-1.51D-05 OVMax= 1.33D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.17D-07 CP: 1.00D+00 1.11D+00 5.85D-02 7.01D-01 6.90D-01 CP: 6.10D-01 1.69D-01 E= -4819.80104219945 Delta-E= -0.000003943816 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80104219945 IErMin= 8 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-08 BMatP= 5.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-02 0.938D-02 0.386D-01 0.158D+00 0.138D+00 0.111D+00 Coeff-Com: 0.246D+00 0.303D+00 Coeff: -0.273D-02 0.938D-02 0.386D-01 0.158D+00 0.138D+00 0.111D+00 Coeff: 0.246D+00 0.303D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.83D-07 MaxDP=1.16D-04 DE=-3.94D-06 OVMax= 8.65D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.47D-07 CP: 1.00D+00 1.11D+00 6.18D-02 6.53D-01 7.69D-01 CP: 4.96D-01 6.18D-01 4.21D-01 E= -4819.80104225352 Delta-E= -0.000000054071 Rises=F Damp=F DIIS: error= 7.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80104225352 IErMin= 9 ErrMin= 7.86D-06 ErrMax= 7.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 9.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.140D-01-0.360D-02 0.976D-01 0.280D-01 0.587D-01 Coeff-Com: 0.114D+00 0.347D+00 0.372D+00 Coeff: 0.292D-03-0.140D-01-0.360D-02 0.976D-01 0.280D-01 0.587D-01 Coeff: 0.114D+00 0.347D+00 0.372D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=7.97D-05 DE=-5.41D-08 OVMax= 4.30D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 1.11D+00 6.64D-02 6.74D-01 7.75D-01 CP: 6.49D-01 4.68D-01 9.03D-01 6.36D-01 E= -4819.80104233337 Delta-E= -0.000000079846 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80104233337 IErMin=10 ErrMin= 5.01D-06 ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 7.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-03-0.131D-01-0.336D-02 0.309D-01 0.488D-02 0.116D-01 Coeff-Com: 0.478D-01 0.207D+00 0.321D+00 0.392D+00 Coeff: 0.835D-03-0.131D-01-0.336D-02 0.309D-01 0.488D-02 0.116D-01 Coeff: 0.478D-01 0.207D+00 0.321D+00 0.392D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=3.06D-05 DE=-7.98D-08 OVMax= 1.37D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.64D-08 CP: 1.00D+00 1.12D+00 6.35D-02 6.79D-01 8.01D-01 CP: 6.71D-01 5.30D-01 9.95D-01 8.71D-01 9.81D-01 E= -4819.80104235748 Delta-E= -0.000000024116 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80104235748 IErMin=11 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-03-0.342D-02 0.622D-02-0.306D-01 0.838D-03-0.284D-01 Coeff-Com: -0.445D-02 0.549D-02 0.114D+00 0.210D+00 0.730D+00 Coeff: 0.503D-03-0.342D-02 0.622D-02-0.306D-01 0.838D-03-0.284D-01 Coeff: -0.445D-02 0.549D-02 0.114D+00 0.210D+00 0.730D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=4.55D-05 DE=-2.41D-08 OVMax= 2.17D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.84D-08 CP: 1.00D+00 1.12D+00 6.33D-02 6.77D-01 8.43D-01 CP: 7.06D-01 6.10D-01 1.16D+00 1.12D+00 1.40D+00 CP: 1.11D+00 E= -4819.80104236722 Delta-E= -0.000000009743 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80104236722 IErMin=12 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 3.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03 0.677D-02 0.374D-02-0.441D-01-0.913D-02-0.381D-01 Coeff-Com: -0.438D-01-0.159D+00-0.135D+00-0.151D+00 0.786D+00 0.784D+00 Coeff: -0.179D-03 0.677D-02 0.374D-02-0.441D-01-0.913D-02-0.381D-01 Coeff: -0.438D-01-0.159D+00-0.135D+00-0.151D+00 0.786D+00 0.784D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=5.86D-05 DE=-9.74D-09 OVMax= 2.74D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.41D-08 CP: 1.00D+00 1.12D+00 6.33D-02 6.79D-01 8.88D-01 CP: 7.75D-01 6.83D-01 1.42D+00 1.41D+00 1.89D+00 CP: 1.93D+00 1.20D+00 E= -4819.80104237562 Delta-E= -0.000000008396 Rises=F Damp=F DIIS: error= 5.50D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80104237562 IErMin=13 ErrMin= 5.50D-07 ErrMax= 5.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-10 BMatP= 2.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-03 0.678D-02 0.160D-02-0.248D-01-0.633D-02-0.217D-01 Coeff-Com: -0.307D-01-0.129D+00-0.144D+00-0.210D+00 0.374D+00 0.611D+00 Coeff-Com: 0.572D+00 Coeff: -0.335D-03 0.678D-02 0.160D-02-0.248D-01-0.633D-02-0.217D-01 Coeff: -0.307D-01-0.129D+00-0.144D+00-0.210D+00 0.374D+00 0.611D+00 Coeff: 0.572D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=2.74D-05 DE=-8.40D-09 OVMax= 1.29D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 1.12D+00 6.37D-02 6.79D-01 9.11D-01 CP: 8.02D-01 7.24D-01 1.53D+00 1.57D+00 2.13D+00 CP: 2.30D+00 1.74D+00 1.17D+00 E= -4819.80104237724 Delta-E= -0.000000001615 Rises=F Damp=F DIIS: error= 5.37D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80104237724 IErMin=14 ErrMin= 5.37D-07 ErrMax= 5.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 5.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03 0.360D-02 0.348D-03-0.865D-02-0.243D-02-0.765D-02 Coeff-Com: -0.123D-01-0.595D-01-0.823D-01-0.123D+00 0.814D-01 0.263D+00 Coeff-Com: 0.456D+00 0.492D+00 Coeff: -0.214D-03 0.360D-02 0.348D-03-0.865D-02-0.243D-02-0.765D-02 Coeff: -0.123D-01-0.595D-01-0.823D-01-0.123D+00 0.814D-01 0.263D+00 Coeff: 0.456D+00 0.492D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=1.20D-05 DE=-1.62D-09 OVMax= 4.11D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.12D+00 6.35D-02 6.79D-01 9.19D-01 CP: 8.10D-01 7.40D-01 1.56D+00 1.62D+00 2.22D+00 CP: 2.46D+00 1.97D+00 1.69D+00 1.04D+00 E= -4819.80104237812 Delta-E= -0.000000000888 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80104237812 IErMin=15 ErrMin= 3.68D-07 ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-04-0.179D-03-0.138D-02 0.572D-02-0.147D-03 0.412D-02 Coeff-Com: 0.385D-02 0.115D-01-0.877D-02 0.535D-02-0.934D-01-0.501D-01 Coeff-Com: 0.100D+00 0.373D+00 0.651D+00 Coeff: -0.251D-04-0.179D-03-0.138D-02 0.572D-02-0.147D-03 0.412D-02 Coeff: 0.385D-02 0.115D-01-0.877D-02 0.535D-02-0.934D-01-0.501D-01 Coeff: 0.100D+00 0.373D+00 0.651D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=8.64D-06 DE=-8.88D-10 OVMax= 2.24D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 7.51D-09 CP: 1.00D+00 1.12D+00 6.36D-02 6.79D-01 9.20D-01 CP: 8.12D-01 7.41D-01 1.57D+00 1.64D+00 2.25D+00 CP: 2.57D+00 2.21D+00 2.11D+00 1.55D+00 1.12D+00 E= -4819.80104237780 Delta-E= 0.000000000327 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4819.80104237812 IErMin=16 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-04-0.191D-02-0.120D-02 0.864D-02 0.144D-02 0.737D-02 Coeff-Com: 0.989D-02 0.405D-01 0.242D-01 0.732D-01-0.134D+00-0.173D+00 Coeff-Com: -0.148D+00 0.941D-01 0.567D+00 0.632D+00 Coeff: 0.841D-04-0.191D-02-0.120D-02 0.864D-02 0.144D-02 0.737D-02 Coeff: 0.989D-02 0.405D-01 0.242D-01 0.732D-01-0.134D+00-0.173D+00 Coeff: -0.148D+00 0.941D-01 0.567D+00 0.632D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=8.86D-06 DE= 3.27D-10 OVMax= 2.08D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 5.91D-09 CP: 1.00D+00 1.12D+00 6.35D-02 6.79D-01 9.21D-01 CP: 8.12D-01 7.41D-01 1.58D+00 1.65D+00 2.27D+00 CP: 2.65D+00 2.46D+00 2.58D+00 1.99D+00 1.78D+00 CP: 9.82D-01 E= -4819.80104237954 Delta-E= -0.000000001739 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4819.80104237954 IErMin=17 ErrMin= 2.06D-07 ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 6.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.928D-04-0.169D-02-0.398D-03 0.482D-02 0.143D-02 0.465D-02 Coeff-Com: 0.743D-02 0.315D-01 0.236D-01 0.730D-01-0.727D-01-0.120D+00 Coeff-Com: -0.206D+00-0.126D+00 0.110D+00 0.617D+00 0.654D+00 Coeff: 0.928D-04-0.169D-02-0.398D-03 0.482D-02 0.143D-02 0.465D-02 Coeff: 0.743D-02 0.315D-01 0.236D-01 0.730D-01-0.727D-01-0.120D+00 Coeff: -0.206D+00-0.126D+00 0.110D+00 0.617D+00 0.654D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=6.12D-06 DE=-1.74D-09 OVMax= 1.75D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 3.84D-09 CP: 1.00D+00 1.12D+00 6.36D-02 6.79D-01 9.20D-01 CP: 8.10D-01 7.39D-01 1.57D+00 1.65D+00 2.27D+00 CP: 2.71D+00 2.65D+00 3.00D+00 2.41D+00 2.24D+00 CP: 1.69D+00 1.03D+00 E= -4819.80104237723 Delta-E= 0.000000002306 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -4819.80104237954 IErMin=18 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 2.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-04-0.590D-03-0.244D-03 0.105D-02 0.181D-03 0.116D-02 Coeff-Com: 0.170D-02 0.860D-02 0.604D-02 0.334D-01-0.571D-02-0.167D-01 Coeff-Com: -0.120D+00-0.154D+00-0.182D+00 0.266D+00 0.571D+00 0.589D+00 Coeff: 0.390D-04-0.590D-03-0.244D-03 0.105D-02 0.181D-03 0.116D-02 Coeff: 0.170D-02 0.860D-02 0.604D-02 0.334D-01-0.571D-02-0.167D-01 Coeff: -0.120D+00-0.154D+00-0.182D+00 0.266D+00 0.571D+00 0.589D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=4.73D-06 DE= 2.31D-09 OVMax= 1.05D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 9.43D-09 CP: 1.00D+00 1.12D+00 6.35D-02 6.79D-01 9.19D-01 CP: 8.09D-01 7.37D-01 1.57D+00 1.64D+00 2.26D+00 CP: 2.73D+00 2.78D+00 3.00D+00 2.72D+00 2.59D+00 CP: 2.07D+00 1.56D+00 7.92D-01 E= -4819.80104237801 Delta-E= -0.000000000779 Rises=F Damp=F DIIS: error= 9.99D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -4819.80104237954 IErMin=19 ErrMin= 9.99D-08 ErrMax= 9.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-05 0.278D-03-0.263D-04-0.150D-02-0.554D-03-0.123D-02 Coeff-Com: -0.208D-02-0.742D-02-0.809D-02-0.168D-02 0.317D-01 0.496D-01 Coeff-Com: -0.160D-01-0.854D-01-0.249D+00-0.414D-01 0.239D+00 0.582D+00 Coeff-Com: 0.511D+00 Coeff: -0.791D-05 0.278D-03-0.263D-04-0.150D-02-0.554D-03-0.123D-02 Coeff: -0.208D-02-0.742D-02-0.809D-02-0.168D-02 0.317D-01 0.496D-01 Coeff: -0.160D-01-0.854D-01-0.249D+00-0.414D-01 0.239D+00 0.582D+00 Coeff: 0.511D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.78D-09 MaxDP=2.27D-06 DE=-7.79D-10 OVMax= 8.01D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 2.51D-09 CP: 1.00D+00 1.12D+00 6.35D-02 6.79D-01 9.18D-01 CP: 8.07D-01 7.34D-01 1.56D+00 1.64D+00 2.26D+00 CP: 2.75D+00 2.84D+00 3.00D+00 2.88D+00 2.81D+00 CP: 2.34D+00 1.78D+00 1.21D+00 1.51D+00 E= -4819.80104237784 Delta-E= 0.000000000171 Rises=F Damp=F DIIS: error= 5.26D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -4819.80104237954 IErMin=20 ErrMin= 5.26D-08 ErrMax= 5.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 5.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04 0.298D-03 0.754D-04-0.123D-02-0.376D-03-0.997D-03 Coeff-Com: -0.159D-02-0.637D-02-0.773D-02-0.660D-02 0.195D-01 0.357D-01 Coeff-Com: 0.121D-01-0.224D-01-0.125D+00-0.723D-01 0.473D-01 0.263D+00 Coeff-Com: 0.319D+00 0.547D+00 Coeff: -0.127D-04 0.298D-03 0.754D-04-0.123D-02-0.376D-03-0.997D-03 Coeff: -0.159D-02-0.637D-02-0.773D-02-0.660D-02 0.195D-01 0.357D-01 Coeff: 0.121D-01-0.224D-01-0.125D+00-0.723D-01 0.473D-01 0.263D+00 Coeff: 0.319D+00 0.547D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.35D-09 MaxDP=4.10D-07 DE= 1.71D-10 OVMax= 1.34D-06 SCF Done: E(RB3LYP) = -4819.80104238 A.U. after 20 cycles NFock= 20 Conv=0.24D-08 -V/T= 2.0168 KE= 4.740364875415D+03 PE=-4.868782485581D+04 EE= 2.046785812671D+04 Leave Link 502 at Tue Apr 1 07:13:47 2025, MaxMem= 4026531840 cpu: 8112.7 elap: 451.7 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 07:13:47 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74654 LenP2D= 215354. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 07:13:48 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 07:13:48 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 07:15:07 2025, MaxMem= 4026531840 cpu: 1416.6 elap: 78.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61973156D+01 1.78143034D+00-7.27878054D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000031316 0.000000325 0.000098937 2 1 0.000058014 0.000050615 -0.000041145 3 6 -0.000014070 -0.000006052 -0.000108288 4 1 -0.000007543 0.000006408 -0.000022706 5 6 0.000010101 -0.000019720 0.000025156 6 1 0.000007114 0.000002704 0.000002210 7 1 0.000006833 -0.000013547 -0.000012616 8 6 0.000009260 -0.000024550 -0.000036610 9 7 -0.000040052 0.000053764 0.000034318 10 6 0.000007864 -0.000070295 0.000022535 11 1 0.000003866 0.000004643 0.000001411 12 7 0.000034201 0.000044113 0.000076806 13 6 0.000034182 -0.000031319 0.000027850 14 1 0.000010171 -0.000008869 -0.000000097 15 6 0.000077172 0.000026393 0.000045458 16 8 -0.000014503 0.000004828 -0.000015138 17 7 0.000013244 -0.000006227 -0.000019492 18 1 -0.000007826 -0.000001766 0.000017642 19 6 -0.000043381 0.000001951 0.000000519 20 1 0.000015638 0.000000254 0.000010299 21 6 0.000059793 0.000005585 0.000008913 22 1 -0.000014941 0.000004532 0.000012325 23 1 -0.000006463 -0.000004113 0.000002660 24 16 -0.000010122 -0.000010195 -0.000006496 25 6 -0.000061918 0.000014864 -0.000019140 26 8 -0.000000589 -0.000006288 -0.000032436 27 7 -0.000045160 -0.000036083 -0.000055291 28 1 0.000023830 -0.000028494 0.000055432 29 6 0.000064934 0.000029542 0.000016001 30 1 -0.000027309 -0.000008995 0.000043694 31 6 -0.000037707 0.000021495 -0.000025228 32 1 0.000013249 0.000006407 0.000006633 33 1 0.000003200 0.000006481 0.000002909 34 16 0.000021603 -0.000004066 -0.000039746 35 6 0.000010360 -0.000016306 0.000076365 36 8 -0.000023699 -0.000034439 -0.000013431 37 7 0.000017644 0.000040696 -0.000022890 38 1 0.000003503 -0.000008351 -0.000013910 39 6 -0.000036760 -0.000025199 0.000013595 40 1 -0.000000868 0.000028465 0.000001224 41 6 0.000037202 0.000024619 0.000031833 42 1 -0.000000451 0.000010452 -0.000003311 43 1 -0.000010160 0.000001482 -0.000003911 44 6 -0.000007971 -0.000123569 -0.000016507 45 7 -0.000043608 0.000059125 0.000005140 46 6 0.000034736 -0.000018270 -0.000035770 47 1 -0.000005365 -0.000001368 0.000004554 48 7 -0.000103035 -0.000001874 0.000074529 49 6 0.000105268 0.000032330 -0.000063151 50 1 -0.000026768 0.000006327 0.000005845 51 6 0.000035252 -0.000035736 0.000018270 52 8 0.000004131 -0.000000156 -0.000023555 53 26 -0.000112810 0.000160941 -0.000173561 54 6 -0.000009268 0.000054895 -0.000058869 55 6 0.000035718 -0.000042252 0.000001489 56 6 0.000002978 -0.000010940 0.000004728 57 6 -0.000001144 0.000016959 -0.000024914 58 7 -0.000006855 -0.000077249 0.000015773 59 6 -0.000057302 -0.000044322 0.000073392 60 6 -0.000063612 0.000030701 -0.000082542 61 6 0.000091422 -0.000013348 -0.000016122 62 6 0.000027245 0.000066479 0.000014382 63 6 0.000015412 0.000024459 0.000003515 64 6 0.000024561 0.000028567 0.000039777 65 6 0.000035344 -0.000043172 -0.000020394 66 6 -0.000105273 -0.000020831 -0.000068074 67 8 0.000118250 0.000052446 0.000001381 68 8 -0.000037002 0.000005084 0.000008149 69 7 0.000105526 -0.000107543 0.000066161 70 6 -0.000060785 0.000033610 -0.000026518 71 6 -0.000006124 0.000026186 0.000033376 72 6 0.000008008 -0.000013648 -0.000010670 73 6 -0.000078435 0.000044544 0.000013857 74 6 0.000009794 0.000007661 -0.000005186 75 6 0.000044612 0.000011772 0.000005808 76 6 -0.000038468 0.000004181 -0.000024582 77 7 0.000091515 -0.000083832 -0.000026758 78 6 -0.000042384 -0.000042314 -0.000013009 79 6 0.000043241 0.000017643 0.000096107 80 6 -0.000008018 -0.000042872 -0.000036907 81 6 -0.000044625 0.000108419 -0.000003075 82 6 -0.000015670 -0.000033372 0.000000389 83 6 -0.000005771 -0.000021115 0.000001797 84 6 -0.000022946 0.000001348 -0.000002085 85 7 -0.000038948 0.000073087 0.000007732 86 6 0.000015735 -0.000094487 0.000019837 87 6 -0.000011056 0.000052945 0.000056778 88 6 0.000065871 -0.000064967 -0.000018984 89 6 0.000053215 -0.000038869 0.000066730 90 6 0.000007733 -0.000012532 -0.000043323 91 6 0.000012891 0.000100468 -0.000030733 92 6 0.000052956 -0.000333636 0.000143700 93 6 -0.000270437 0.000594462 0.000098975 94 8 0.000015487 -0.000264135 -0.000154601 95 8 0.000190290 -0.000224630 0.000003017 96 1 0.000001331 -0.000001255 0.000002342 97 1 -0.000002864 -0.000000154 0.000004308 98 1 -0.000006327 0.000008045 0.000008791 99 1 0.000028974 0.000006640 0.000000177 100 1 -0.000006913 0.000023435 -0.000013623 101 1 -0.000003444 0.000016361 -0.000019300 102 1 -0.000009190 -0.000009545 0.000000367 103 1 0.000000086 -0.000006611 -0.000006844 104 1 0.000004087 0.000008739 0.000000906 105 1 0.000005275 -0.000014749 -0.000001472 106 1 -0.000010700 -0.000008156 -0.000014243 107 1 -0.000004476 -0.000005453 0.000024603 108 1 -0.000031200 0.000066051 -0.000035597 109 1 0.000010193 0.000041264 -0.000038669 110 1 0.000002257 -0.000012930 0.000007034 111 1 -0.000006596 0.000016095 -0.000000869 112 1 0.000014980 0.000003607 0.000007365 113 1 0.000012555 -0.000018982 0.000002108 114 1 0.000019966 0.000002131 0.000010638 115 1 0.000000790 -0.000008914 -0.000006577 116 1 -0.000008797 0.000020941 0.000033143 117 1 0.000013949 0.000015316 0.000042417 118 1 -0.000001420 -0.000001954 0.000001970 119 1 -0.000009103 0.000045996 -0.000013882 120 1 -0.000027389 -0.000037526 0.000002088 121 1 -0.000014405 -0.000020158 0.000014451 122 1 -0.000003804 -0.000011687 0.000000599 123 1 0.000015880 0.000001957 -0.000009411 124 1 0.000008471 0.000013898 -0.000001102 125 1 -0.000030410 -0.000008973 0.000009190 126 1 -0.000004111 0.000000767 0.000009232 127 1 -0.000016078 0.000001435 0.000014890 128 6 -0.000076553 -0.000012203 -0.000004972 129 8 0.000029438 -0.000018048 -0.000018326 130 6 -0.000005437 0.000034272 -0.000009481 131 1 -0.000009455 -0.000003494 -0.000015724 132 1 0.000010516 0.000012368 0.000004932 133 1 0.000015404 -0.000017309 -0.000011281 134 7 -0.000074848 0.000003728 0.000000041 135 1 0.000006490 -0.000004711 0.000004543 136 1 0.000035461 -0.000006013 0.000015712 137 6 0.000026475 0.000097180 0.000067993 138 8 -0.000035127 -0.000056778 -0.000033481 139 6 -0.000067489 0.000034779 -0.000047350 140 1 -0.000010371 -0.000012006 0.000005191 141 1 0.000027831 -0.000029153 -0.000020254 142 1 0.000050523 -0.000017869 0.000025523 143 7 0.000029458 -0.000084261 0.000001398 144 1 -0.000021749 0.000033974 -0.000020654 145 1 0.000006417 0.000030237 0.000002971 146 6 -0.000048770 0.000065646 -0.000116173 147 8 0.000030528 -0.000007364 0.000060524 148 6 0.000019766 -0.000097212 0.000105919 149 1 -0.000002033 0.000014408 -0.000013769 150 1 0.000002850 0.000023644 -0.000009623 151 1 -0.000012505 0.000037371 -0.000032314 152 7 -0.000023670 0.000069804 -0.000045058 153 1 0.000012673 -0.000020166 0.000011703 154 1 0.000010959 -0.000025796 0.000008837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594462 RMS 0.000055011 Leave Link 716 at Tue Apr 1 07:15:07 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396933 RMS 0.000031768 Search for a local minimum. Step number 48 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31768D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 DE= -4.12D-06 DEPred=-5.75D-06 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.1382D+00 4.5738D-01 Trust test= 7.17D-01 RLast= 1.52D-01 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 -1 ITU= 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00014 0.00056 0.00075 0.00188 0.00237 Eigenvalues --- 0.00251 0.00269 0.00279 0.00320 0.00331 Eigenvalues --- 0.00354 0.00436 0.00452 0.00490 0.00514 Eigenvalues --- 0.00562 0.00604 0.00662 0.00707 0.00727 Eigenvalues --- 0.00752 0.00779 0.00794 0.00797 0.00827 Eigenvalues --- 0.00944 0.00985 0.01005 0.01045 0.01112 Eigenvalues --- 0.01132 0.01252 0.01280 0.01297 0.01325 Eigenvalues --- 0.01335 0.01358 0.01378 0.01398 0.01415 Eigenvalues --- 0.01425 0.01438 0.01471 0.01490 0.01517 Eigenvalues --- 0.01557 0.01579 0.01601 0.01613 0.01663 Eigenvalues --- 0.01708 0.01720 0.01762 0.01799 0.01835 Eigenvalues --- 0.01875 0.01897 0.01905 0.01913 0.01942 Eigenvalues --- 0.01950 0.01962 0.01987 0.02003 0.02013 Eigenvalues --- 0.02023 0.02046 0.02067 0.02074 0.02095 Eigenvalues --- 0.02099 0.02118 0.02135 0.02169 0.02178 Eigenvalues --- 0.02191 0.02195 0.02203 0.02219 0.02247 Eigenvalues --- 0.02328 0.02348 0.02403 0.02426 0.02468 Eigenvalues --- 0.02585 0.02659 0.02691 0.02775 0.02920 Eigenvalues --- 0.03080 0.03147 0.03203 0.03328 0.03441 Eigenvalues --- 0.03654 0.03890 0.03903 0.03921 0.04156 Eigenvalues --- 0.04222 0.04404 0.04480 0.04592 0.04660 Eigenvalues --- 0.04754 0.04781 0.04842 0.04966 0.04996 Eigenvalues --- 0.05062 0.05156 0.05189 0.05339 0.05365 Eigenvalues --- 0.05408 0.05418 0.05426 0.05447 0.05519 Eigenvalues --- 0.05596 0.05645 0.05656 0.05740 0.05753 Eigenvalues --- 0.05854 0.05967 0.06001 0.06077 0.06183 Eigenvalues --- 0.06279 0.06384 0.06679 0.06730 0.06889 Eigenvalues --- 0.06930 0.06962 0.06990 0.07083 0.07102 Eigenvalues --- 0.07113 0.07175 0.07195 0.07199 0.07210 Eigenvalues --- 0.07253 0.07276 0.07379 0.07385 0.07523 Eigenvalues --- 0.07603 0.07611 0.08032 0.08559 0.09222 Eigenvalues --- 0.09494 0.09511 0.09538 0.09603 0.09656 Eigenvalues --- 0.09774 0.09989 0.10563 0.11114 0.11277 Eigenvalues --- 0.11581 0.11726 0.12095 0.12283 0.12987 Eigenvalues --- 0.13036 0.13048 0.13315 0.13392 0.13468 Eigenvalues --- 0.14000 0.14187 0.14359 0.14494 0.15297 Eigenvalues --- 0.15579 0.15710 0.15751 0.15822 0.15874 Eigenvalues --- 0.15908 0.15930 0.15959 0.15972 0.15983 Eigenvalues --- 0.15988 0.15992 0.15995 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16007 0.16007 Eigenvalues --- 0.16012 0.16020 0.16020 0.16023 0.16035 Eigenvalues --- 0.16042 0.16061 0.16082 0.16096 0.16139 Eigenvalues --- 0.16181 0.16228 0.16328 0.16428 0.16770 Eigenvalues --- 0.17063 0.17266 0.17545 0.17744 0.18078 Eigenvalues --- 0.18358 0.18882 0.19091 0.19226 0.19422 Eigenvalues --- 0.19518 0.19951 0.20150 0.20219 0.20734 Eigenvalues --- 0.21054 0.21206 0.21590 0.21856 0.21982 Eigenvalues --- 0.22104 0.22391 0.22756 0.22785 0.23013 Eigenvalues --- 0.23020 0.23221 0.23311 0.23349 0.23499 Eigenvalues --- 0.23659 0.23738 0.23784 0.23813 0.23850 Eigenvalues --- 0.23893 0.23913 0.24157 0.24268 0.24465 Eigenvalues --- 0.24547 0.24577 0.24740 0.24762 0.24811 Eigenvalues --- 0.24835 0.24910 0.24916 0.24926 0.24972 Eigenvalues --- 0.24976 0.24989 0.24992 0.24993 0.25004 Eigenvalues --- 0.25011 0.25012 0.25038 0.25082 0.25100 Eigenvalues --- 0.25133 0.25254 0.25417 0.25521 0.25748 Eigenvalues --- 0.26106 0.26263 0.26502 0.26551 0.26760 Eigenvalues --- 0.27312 0.27723 0.27863 0.27926 0.28350 Eigenvalues --- 0.28438 0.28672 0.28740 0.28866 0.29161 Eigenvalues --- 0.29702 0.30187 0.30318 0.30548 0.30595 Eigenvalues --- 0.31030 0.31339 0.31470 0.32061 0.32344 Eigenvalues --- 0.32421 0.32482 0.32514 0.32608 0.32778 Eigenvalues --- 0.32958 0.33100 0.33178 0.33366 0.33870 Eigenvalues --- 0.33885 0.33907 0.33917 0.33935 0.33941 Eigenvalues --- 0.33979 0.33982 0.33988 0.34020 0.34023 Eigenvalues --- 0.34063 0.34081 0.34117 0.34139 0.34141 Eigenvalues --- 0.34181 0.34190 0.34194 0.34203 0.34214 Eigenvalues --- 0.34226 0.34240 0.34271 0.34283 0.34289 Eigenvalues --- 0.34313 0.34325 0.34333 0.34366 0.34377 Eigenvalues --- 0.34400 0.34413 0.34428 0.34442 0.34449 Eigenvalues --- 0.34465 0.34472 0.34484 0.34498 0.34511 Eigenvalues --- 0.34515 0.34531 0.34540 0.34580 0.34581 Eigenvalues --- 0.34629 0.34639 0.34712 0.34848 0.34922 Eigenvalues --- 0.35150 0.35516 0.35629 0.35661 0.35763 Eigenvalues --- 0.35776 0.36062 0.36118 0.36131 0.36281 Eigenvalues --- 0.36381 0.36515 0.36728 0.37496 0.37760 Eigenvalues --- 0.38606 0.38790 0.38882 0.39308 0.39722 Eigenvalues --- 0.39826 0.40656 0.41707 0.42038 0.42549 Eigenvalues --- 0.42955 0.43251 0.44088 0.44689 0.44769 Eigenvalues --- 0.45114 0.45237 0.45287 0.45323 0.45454 Eigenvalues --- 0.45539 0.45655 0.45942 0.46005 0.46049 Eigenvalues --- 0.46179 0.46530 0.47221 0.47339 0.47885 Eigenvalues --- 0.48026 0.48501 0.48674 0.48923 0.49019 Eigenvalues --- 0.49231 0.50196 0.50584 0.50765 0.50901 Eigenvalues --- 0.51485 0.51619 0.52387 0.52506 0.53314 Eigenvalues --- 0.54043 0.54268 0.56537 0.58862 0.61081 Eigenvalues --- 0.62115 0.62273 0.76869 0.79004 0.81429 Eigenvalues --- 0.81558 0.90097 0.90995 0.91677 0.92061 Eigenvalues --- 0.92940 0.93480 0.93725 1.00509 1.43278 Eigenvalues --- 4.10131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.29606712D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.12D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8816796277D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.09D-08 Info= 0 Equed=N FErr= 1.77D-09 BErr= 5.33D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.45D-08 Info= 0 Equed=N FErr= 8.54D-10 BErr= 8.13D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.41D-08 Info= 0 Equed=N FErr= 7.70D-10 BErr= 1.08D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.09D-07 Info= 0 Equed=N FErr= 1.69D-10 BErr= 8.70D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.48D-07 Info= 0 Equed=N FErr= 1.59D-10 BErr= 1.03D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.58D-06 Info= 0 Equed=N FErr= 1.35D-11 BErr= 9.72D-17 Old DIIS coefficients: 0.91501 0.67001 1.00746 -3.45984 1.86736 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61550 0.45070 0.67769 -2.00000 1.25612 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00287208 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ITry= 1 IFail=0 DXMaxC= 2.56D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94336 -0.00002 -0.00008 -0.00001 -0.00010 1.94326 R2 2.77006 -0.00002 -0.00013 0.00005 -0.00008 2.76998 R3 2.59338 0.00006 0.00010 -0.00021 -0.00011 2.59327 R4 2.06883 0.00000 -0.00001 0.00002 0.00000 2.06884 R5 2.94716 0.00010 0.00010 -0.00017 -0.00006 2.94709 R6 2.89951 0.00004 0.00008 -0.00004 0.00005 2.89955 R7 2.07563 0.00001 0.00001 0.00004 0.00005 2.07568 R8 2.06712 -0.00002 -0.00002 0.00000 -0.00002 2.06710 R9 2.82900 0.00003 -0.00003 0.00000 -0.00002 2.82897 R10 2.62238 -0.00006 -0.00006 -0.00001 -0.00006 2.62231 R11 2.60754 0.00003 0.00003 0.00002 0.00004 2.60758 R12 2.50811 0.00004 -0.00001 0.00003 0.00003 2.50814 R13 2.03943 -0.00000 0.00001 -0.00002 -0.00001 2.03943 R14 2.58753 0.00000 0.00006 -0.00003 0.00003 2.58756 R15 2.59468 -0.00002 -0.00007 0.00003 -0.00004 2.59463 R16 3.74416 0.00006 0.00005 0.00005 0.00010 3.74426 R17 2.03786 -0.00001 0.00001 -0.00001 0.00000 2.03787 R18 2.31569 -0.00001 -0.00004 0.00006 0.00003 2.31572 R19 2.58300 -0.00004 0.00007 -0.00025 -0.00018 2.58282 R20 1.91670 0.00001 -0.00011 0.00013 0.00002 1.91672 R21 2.76271 -0.00000 -0.00006 0.00004 -0.00002 2.76269 R22 2.59943 0.00002 -0.00024 0.00027 0.00002 2.59945 R23 2.06867 0.00000 -0.00001 0.00001 -0.00000 2.06867 R24 2.91253 0.00008 0.00012 -0.00010 0.00002 2.91255 R25 2.91306 0.00008 0.00003 0.00004 0.00007 2.91314 R26 2.06948 0.00001 0.00001 0.00000 0.00001 2.06949 R27 2.06600 -0.00000 -0.00000 0.00000 -0.00000 2.06600 R28 3.46650 0.00005 -0.00004 0.00002 -0.00002 3.46649 R29 3.56924 0.00001 0.00014 -0.00018 -0.00004 3.56919 R30 2.33156 0.00003 -0.00002 0.00006 0.00004 2.33160 R31 2.54432 0.00000 0.00002 -0.00005 -0.00003 2.54429 R32 1.91098 0.00001 -0.00004 0.00000 -0.00004 1.91094 R33 2.74369 -0.00002 -0.00011 0.00007 -0.00004 2.74365 R34 2.58591 0.00001 0.00003 -0.00008 -0.00005 2.58586 R35 2.06953 -0.00001 -0.00003 -0.00001 -0.00004 2.06950 R36 2.90908 0.00003 0.00006 -0.00007 -0.00001 2.90907 R37 2.91508 0.00002 0.00003 0.00006 0.00009 2.91517 R38 2.06743 0.00001 0.00003 0.00001 0.00004 2.06748 R39 2.06554 -0.00001 -0.00002 0.00001 -0.00001 2.06553 R40 3.48268 0.00000 0.00001 -0.00002 -0.00001 3.48266 R41 3.56229 0.00000 0.00002 0.00000 0.00002 3.56231 R42 2.33716 0.00004 0.00009 -0.00009 0.00000 2.33716 R43 2.55576 -0.00006 -0.00010 0.00012 0.00002 2.55578 R44 1.93020 -0.00001 -0.00001 0.00002 0.00002 1.93022 R45 2.76668 -0.00001 0.00006 -0.00009 -0.00003 2.76665 R46 2.06598 -0.00002 0.00000 -0.00003 -0.00003 2.06595 R47 2.90838 -0.00002 0.00006 0.00000 0.00006 2.90844 R48 2.91508 -0.00004 -0.00003 -0.00002 -0.00005 2.91503 R49 2.06503 0.00000 -0.00003 0.00007 0.00004 2.06507 R50 2.07508 -0.00000 -0.00002 -0.00000 -0.00003 2.07505 R51 2.82991 -0.00003 -0.00002 -0.00005 -0.00007 2.82984 R52 2.61399 -0.00004 -0.00009 0.00001 -0.00008 2.61391 R53 2.61896 0.00002 0.00007 0.00008 0.00015 2.61910 R54 2.49550 0.00002 0.00003 -0.00004 -0.00001 2.49549 R55 2.04071 -0.00001 -0.00002 0.00000 -0.00002 2.04069 R56 2.61668 0.00003 0.00002 0.00008 0.00010 2.61679 R57 2.58192 -0.00010 -0.00010 -0.00011 -0.00021 2.58171 R58 3.69672 0.00001 0.00002 0.00014 0.00016 3.69687 R59 2.03668 0.00001 0.00002 -0.00001 0.00001 2.03669 R60 2.33533 -0.00002 0.00000 0.00001 0.00001 2.33534 R61 2.56966 0.00001 -0.00003 -0.00006 -0.00009 2.56957 R62 3.67475 0.00004 0.00039 -0.00000 0.00039 3.67514 R63 3.84142 0.00003 -0.00006 0.00031 0.00025 3.84167 R64 3.92209 -0.00005 -0.00038 -0.00023 -0.00061 3.92148 R65 3.85210 -0.00004 0.00002 -0.00030 -0.00028 3.85182 R66 2.61634 0.00003 0.00016 -0.00018 -0.00002 2.61632 R67 2.64642 -0.00005 -0.00019 0.00012 -0.00007 2.64635 R68 2.06248 -0.00001 0.00009 -0.00007 0.00002 2.06250 R69 2.61412 0.00001 -0.00009 0.00010 0.00001 2.61413 R70 2.63529 0.00004 0.00010 -0.00008 0.00002 2.63531 R71 2.04839 -0.00000 -0.00000 -0.00000 -0.00001 2.04838 R72 2.63352 -0.00005 -0.00011 0.00007 -0.00004 2.63348 R73 2.63207 -0.00004 0.00012 -0.00009 0.00003 2.63210 R74 2.04892 -0.00001 -0.00000 -0.00001 -0.00001 2.04891 R75 2.65051 0.00002 -0.00004 0.00010 0.00006 2.65057 R76 2.61331 0.00004 0.00008 -0.00008 -0.00001 2.61330 R77 2.04931 -0.00000 -0.00000 -0.00001 -0.00001 2.04930 R78 2.62467 -0.00003 -0.00022 0.00014 -0.00007 2.62460 R79 2.60760 0.00003 0.00018 -0.00016 0.00003 2.60763 R80 2.75347 -0.00002 -0.00005 0.00008 0.00003 2.75350 R81 2.59079 -0.00001 0.00004 -0.00006 -0.00001 2.59078 R82 2.83573 -0.00002 -0.00004 -0.00003 -0.00008 2.83566 R83 2.74587 0.00002 -0.00004 0.00003 -0.00001 2.74587 R84 2.83006 0.00001 -0.00001 0.00003 0.00002 2.83008 R85 2.07392 -0.00001 -0.00002 -0.00002 -0.00004 2.07388 R86 2.07998 0.00001 0.00001 0.00004 0.00005 2.08003 R87 2.07369 -0.00001 0.00003 -0.00007 -0.00003 2.07366 R88 2.93729 0.00002 0.00022 -0.00015 0.00007 2.93736 R89 2.06724 0.00003 0.00002 0.00006 0.00007 2.06731 R90 2.07174 0.00000 -0.00003 0.00003 -0.00000 2.07174 R91 2.92405 -0.00006 -0.00014 0.00008 -0.00006 2.92398 R92 2.07385 -0.00004 -0.00011 0.00004 -0.00007 2.07378 R93 2.07082 0.00000 0.00004 -0.00003 0.00001 2.07084 R94 2.37944 0.00013 0.00008 0.00004 0.00012 2.37956 R95 2.38435 0.00001 0.00002 -0.00012 -0.00010 2.38425 R96 2.57894 -0.00004 -0.00013 0.00004 -0.00008 2.57886 R97 2.59493 0.00003 0.00018 -0.00012 0.00006 2.59499 R98 2.73242 0.00003 0.00002 0.00000 0.00003 2.73245 R99 2.60340 0.00000 -0.00001 -0.00002 -0.00004 2.60337 R100 2.83772 -0.00001 -0.00001 -0.00001 -0.00002 2.83770 R101 2.75443 -0.00006 -0.00002 0.00005 0.00003 2.75445 R102 2.83567 -0.00002 -0.00002 0.00000 -0.00002 2.83565 R103 2.07058 0.00001 0.00001 0.00001 0.00002 2.07061 R104 2.07745 -0.00000 -0.00000 -0.00001 -0.00001 2.07744 R105 2.06600 0.00000 -0.00001 -0.00001 -0.00001 2.06598 R106 2.90240 -0.00002 -0.00004 -0.00001 -0.00005 2.90235 R107 2.06446 0.00000 0.00000 0.00002 0.00002 2.06449 R108 2.06655 0.00002 0.00001 0.00001 0.00003 2.06657 R109 2.06976 0.00001 0.00001 -0.00000 0.00001 2.06977 R110 2.07145 -0.00001 -0.00001 -0.00001 -0.00002 2.07143 R111 2.58207 0.00000 -0.00003 0.00009 0.00005 2.58213 R112 2.56814 0.00004 0.00011 -0.00007 0.00005 2.56818 R113 2.73655 -0.00003 -0.00007 0.00006 -0.00001 2.73654 R114 2.60217 0.00001 0.00009 -0.00002 0.00008 2.60225 R115 2.83819 -0.00001 0.00002 -0.00002 -0.00000 2.83819 R116 2.75893 -0.00002 -0.00014 0.00002 -0.00012 2.75881 R117 2.83751 -0.00001 -0.00001 0.00003 0.00003 2.83754 R118 2.07601 -0.00002 -0.00002 -0.00000 -0.00002 2.07599 R119 2.07635 0.00001 0.00003 -0.00002 0.00001 2.07635 R120 2.06436 0.00002 0.00005 -0.00001 0.00003 2.06439 R121 2.90545 0.00000 0.00000 0.00003 0.00004 2.90549 R122 2.06323 -0.00001 -0.00002 0.00001 -0.00002 2.06321 R123 2.06669 -0.00000 -0.00001 -0.00001 -0.00001 2.06667 R124 2.07032 -0.00000 0.00001 -0.00000 0.00000 2.07033 R125 2.07248 -0.00001 -0.00001 -0.00001 -0.00002 2.07246 R126 2.60758 -0.00003 -0.00024 0.00021 -0.00003 2.60755 R127 2.56005 0.00004 0.00019 -0.00012 0.00007 2.56012 R128 2.75150 -0.00003 0.00001 -0.00012 -0.00011 2.75140 R129 2.58499 0.00002 0.00004 -0.00003 0.00001 2.58500 R130 2.83392 0.00002 0.00004 0.00001 0.00005 2.83397 R131 2.76549 0.00004 -0.00004 0.00020 0.00016 2.76565 R132 2.83186 -0.00001 0.00002 -0.00007 -0.00005 2.83181 R133 2.07593 -0.00000 -0.00000 0.00001 0.00000 2.07594 R134 2.07657 -0.00000 0.00001 -0.00002 -0.00001 2.07656 R135 2.06749 -0.00001 -0.00002 -0.00001 -0.00003 2.06746 R136 2.93981 0.00013 0.00037 -0.00012 0.00025 2.94006 R137 2.07279 -0.00000 -0.00002 0.00002 -0.00000 2.07278 R138 2.07014 -0.00002 0.00001 -0.00004 -0.00003 2.07011 R139 2.98027 -0.00013 -0.00117 0.00034 -0.00084 2.97943 R140 2.07595 -0.00001 -0.00002 0.00005 0.00003 2.07598 R141 2.06828 0.00002 0.00006 -0.00002 0.00004 2.06832 R142 2.37998 -0.00016 -0.00003 -0.00011 -0.00014 2.37984 R143 2.36350 0.00016 0.00042 -0.00008 0.00034 2.36385 R144 2.32326 -0.00003 -0.00005 0.00009 0.00004 2.32330 R145 2.87603 0.00001 -0.00004 0.00013 0.00008 2.87611 R146 2.06883 -0.00000 -0.00004 0.00008 0.00005 2.06888 R147 2.07372 -0.00001 -0.00001 -0.00003 -0.00004 2.07368 R148 2.06405 -0.00001 0.00002 -0.00005 -0.00003 2.06402 R149 1.90915 -0.00000 0.00002 -0.00004 -0.00002 1.90913 R150 1.90822 0.00000 0.00002 -0.00004 -0.00002 1.90820 R151 2.31124 0.00002 0.00007 -0.00007 0.00000 2.31125 R152 2.87874 -0.00004 0.00002 -0.00010 -0.00009 2.87866 R153 2.06545 0.00001 0.00037 -0.00031 0.00007 2.06552 R154 2.06860 0.00001 -0.00006 0.00008 0.00001 2.06862 R155 2.07140 0.00001 -0.00033 0.00029 -0.00004 2.07136 R156 1.93951 0.00000 -0.00001 0.00005 0.00004 1.93955 R157 1.90716 -0.00000 -0.00000 0.00001 0.00000 1.90717 R158 2.32120 -0.00003 -0.00003 -0.00000 -0.00003 2.32117 R159 2.87117 0.00002 0.00002 -0.00002 -0.00000 2.87117 R160 2.06940 -0.00002 -0.00006 0.00003 -0.00003 2.06938 R161 2.07102 0.00002 -0.00002 0.00001 -0.00000 2.07102 R162 2.06384 0.00002 0.00008 -0.00001 0.00007 2.06391 R163 1.92958 -0.00001 0.00000 -0.00005 -0.00005 1.92954 R164 1.91432 -0.00001 -0.00002 -0.00001 -0.00003 1.91429 A1 1.97633 0.00002 0.00020 -0.00004 0.00016 1.97649 A2 2.02406 -0.00003 0.00008 0.00008 0.00016 2.02422 A3 2.08630 0.00004 0.00001 0.00030 0.00031 2.08661 A4 1.90047 -0.00001 -0.00009 0.00004 -0.00006 1.90042 A5 1.91335 0.00009 0.00011 -0.00015 -0.00004 1.91331 A6 1.98752 -0.00002 0.00005 0.00009 0.00014 1.98766 A7 1.90331 0.00000 0.00014 0.00000 0.00014 1.90346 A8 1.84520 0.00002 0.00005 0.00005 0.00010 1.84530 A9 1.91153 -0.00009 -0.00025 -0.00002 -0.00028 1.91125 A10 1.89202 -0.00008 -0.00009 0.00001 -0.00008 1.89195 A11 1.87198 -0.00003 -0.00003 0.00007 0.00003 1.87202 A12 1.95255 0.00019 0.00025 -0.00010 0.00015 1.95270 A13 1.87645 0.00002 -0.00003 -0.00004 -0.00007 1.87637 A14 1.91428 -0.00002 0.00001 -0.00008 -0.00008 1.91421 A15 1.95379 -0.00010 -0.00011 0.00015 0.00004 1.95384 A16 2.09012 0.00006 0.00008 -0.00006 0.00002 2.09014 A17 2.28306 -0.00005 -0.00003 -0.00002 -0.00005 2.28301 A18 1.90486 -0.00001 0.00002 0.00002 0.00004 1.90490 A19 1.81770 0.00001 -0.00000 -0.00002 -0.00002 1.81769 A20 2.15734 -0.00000 0.00006 -0.00009 -0.00003 2.15731 A21 1.99366 -0.00000 -0.00002 0.00001 -0.00001 1.99365 A22 2.13176 0.00000 -0.00004 0.00009 0.00006 2.13182 A23 1.81946 -0.00001 0.00001 0.00001 0.00002 1.81948 A24 2.22155 -0.00004 -0.00033 0.00017 -0.00016 2.22138 A25 2.22124 0.00006 0.00010 -0.00005 0.00005 2.22129 A26 1.88905 0.00002 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0.03711 -0.03434 0.00277 1.84099 D442 0.73102 -0.00001 0.03402 -0.03142 0.00260 0.73362 D443 2.85860 -0.00002 0.03362 -0.03127 0.00235 2.86095 D444 -1.31074 -0.00006 0.03530 -0.03311 0.00220 -1.30854 D445 -1.46711 0.00001 -0.00879 0.00288 -0.00591 -1.47301 D446 0.63178 0.00002 -0.00852 0.00267 -0.00585 0.62594 D447 2.74392 -0.00002 -0.00850 0.00254 -0.00596 2.73795 D448 1.65506 -0.00002 -0.00867 0.00304 -0.00564 1.64943 D449 -2.52923 -0.00001 -0.00841 0.00283 -0.00558 -2.53481 D450 -0.41710 -0.00005 -0.00839 0.00270 -0.00569 -0.42279 Item Value Threshold Converged? Maximum Force 0.000397 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.025552 0.010000 NO RMS Displacement 0.002872 0.006667 YES Predicted change in Energy=-2.103955D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 07:15:07 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.444199 6.373074 18.196129 2 1 0 21.879763 5.441553 18.192359 3 6 0 21.299336 6.938503 19.540715 4 1 0 20.233552 7.039774 19.769614 5 6 0 21.955802 5.983272 20.584138 6 1 0 23.047010 6.053478 20.480097 7 1 0 21.695073 6.359469 21.577634 8 6 0 21.521416 4.563639 20.391673 9 7 0 22.021854 3.828684 19.326295 10 6 0 21.344865 2.688016 19.372697 11 1 0 21.503361 1.870992 18.685629 12 7 0 20.440896 2.612430 20.398388 13 6 0 20.560910 3.818155 21.044152 14 1 0 19.961978 4.063815 21.906627 15 6 0 21.892379 8.345732 19.690117 16 8 0 21.633996 9.049620 20.659368 17 7 0 13.099881 3.048331 26.322885 18 1 0 13.589193 2.950535 27.205939 19 6 0 13.929770 2.849671 25.135818 20 1 0 14.237219 3.813705 24.718135 21 6 0 15.167125 2.012059 25.513740 22 1 0 14.847307 1.060285 25.950942 23 1 0 15.745647 1.779996 24.615566 24 16 0 16.294297 2.807493 26.722764 25 6 0 13.198963 2.119550 23.991586 26 8 0 13.512065 2.381382 22.827219 27 7 0 12.168766 3.577137 20.059940 28 1 0 12.893547 4.254107 20.257386 29 6 0 12.323877 2.753218 18.874593 30 1 0 11.494667 2.940892 18.184304 31 6 0 13.672624 3.029932 18.186037 32 1 0 14.491386 2.731482 18.847495 33 1 0 13.724986 2.423522 17.278157 34 16 0 13.899144 4.814315 17.784641 35 6 0 12.254689 1.242790 19.180473 36 8 0 11.762827 0.465961 18.353297 37 7 0 12.823674 0.846577 20.341688 38 1 0 13.074971 1.532060 21.056022 39 6 0 12.850226 -0.566113 20.725149 40 1 0 12.982254 -1.142005 19.805303 41 6 0 14.004441 -0.892075 21.689670 42 1 0 13.878504 -0.322351 22.613650 43 1 0 13.901525 -1.952745 21.954524 44 6 0 15.365398 -0.646576 21.115218 45 7 0 15.909729 -1.470498 20.146631 46 6 0 17.103155 -0.951655 19.922121 47 1 0 17.820045 -1.367556 19.229839 48 7 0 17.402428 0.155880 20.697566 49 6 0 16.275263 0.345224 21.445965 50 1 0 16.176858 1.160721 22.143729 51 6 0 11.467805 -0.886067 21.330171 52 8 0 11.222192 -0.837190 22.540337 53 26 0 19.021380 1.253042 20.649165 54 6 0 20.754771 -1.046048 18.813796 55 6 0 20.302874 0.025095 23.510599 56 6 0 17.265097 3.626276 22.445481 57 6 0 17.700878 2.540073 17.752601 58 7 0 20.263531 -0.183650 21.067758 59 6 0 20.908398 -1.045172 20.189743 60 6 0 21.756335 -1.986684 20.909230 61 6 0 21.615245 -1.685583 22.239275 62 6 0 20.692780 -0.565971 22.322225 63 6 0 22.258420 -2.365589 23.408364 64 6 0 22.611380 -3.040132 20.268260 65 6 0 24.042780 -2.563473 19.894092 66 6 0 25.119621 -2.798244 20.980116 67 8 0 26.243583 -2.278326 20.752079 68 8 0 24.853866 -3.507200 21.989385 69 7 0 18.817416 1.741713 22.611914 70 6 0 19.429245 1.102952 23.651135 71 6 0 19.054064 1.688835 24.918712 72 6 0 18.189504 2.719880 24.623105 73 6 0 18.051613 2.734399 23.172121 74 6 0 19.548028 1.217815 26.256278 75 6 0 17.504712 3.672216 25.558946 76 6 0 18.457217 4.491902 26.441957 77 7 0 17.734679 2.812993 20.183080 78 6 0 17.118856 3.660063 21.060745 79 6 0 16.277379 4.606933 20.359044 80 6 0 16.411564 4.319222 19.019087 81 6 0 17.321474 3.180204 18.941564 82 6 0 15.422822 5.637437 21.039862 83 6 0 15.776225 4.981683 17.830740 84 6 0 16.088352 6.480584 17.689875 85 7 0 19.178913 0.807542 18.666400 86 6 0 18.542992 1.450672 17.624293 87 6 0 18.907523 0.837357 16.355109 88 6 0 19.779753 -0.175877 16.644561 89 6 0 19.929214 -0.168196 18.100408 90 6 0 18.392820 1.270899 15.014908 91 6 0 20.466583 -1.154151 15.740770 92 6 0 19.878915 -2.593321 15.803924 93 6 0 20.968940 -3.693192 16.100481 94 8 0 21.884452 -3.349561 16.894040 95 8 0 20.761978 -4.789231 15.534268 96 1 0 17.302718 1.157058 14.940735 97 1 0 18.620857 2.325578 14.807162 98 1 0 18.838996 0.673268 14.214457 99 1 0 14.814363 5.175782 21.829482 100 1 0 16.026866 6.423600 21.513516 101 1 0 14.742128 6.121017 20.335443 102 1 0 19.650137 0.127133 26.280451 103 1 0 20.535337 1.636488 26.498082 104 1 0 18.856903 1.497729 27.055799 105 1 0 22.542971 -1.645064 24.185715 106 1 0 21.574027 -3.090698 23.874591 107 1 0 23.163322 -2.896243 23.086339 108 1 0 19.153559 -2.671239 16.625281 109 1 0 19.340086 -2.846539 14.885508 110 1 0 15.737304 7.050899 18.554483 111 1 0 17.169372 6.634159 17.599983 112 1 0 15.608248 6.890623 16.793149 113 1 0 19.056658 3.852276 27.095771 114 1 0 19.144778 5.053892 25.800823 115 1 0 17.902486 5.202789 27.065225 116 1 0 24.362441 -3.106662 18.995737 117 1 0 24.051071 -1.502923 19.618355 118 1 0 20.432871 -0.783325 14.709035 119 1 0 21.522046 -1.232297 16.023459 120 1 0 22.722543 -3.885671 20.953451 121 1 0 22.130181 -3.405978 19.353651 122 1 0 17.285041 2.925277 16.828093 123 1 0 16.705409 4.370168 23.001307 124 1 0 20.726379 -0.391421 24.417310 125 1 0 21.296362 -1.797129 18.236066 126 1 0 16.124594 4.490421 16.920060 127 1 0 16.895599 4.375975 24.986920 128 6 0 20.457050 6.578865 17.265325 129 8 0 19.628427 7.482399 17.357673 130 6 0 20.458009 5.585423 16.112295 131 1 0 21.469721 5.275875 15.830847 132 1 0 19.912354 4.684295 16.419533 133 1 0 19.949686 6.028415 15.253032 134 7 0 22.781095 8.710386 18.717869 135 1 0 22.801426 8.175457 17.861085 136 1 0 23.091368 9.671269 18.708605 137 6 0 12.051710 3.938816 26.299050 138 8 0 11.607256 4.407298 25.260369 139 6 0 11.470872 4.296281 27.661162 140 1 0 10.380522 4.308664 27.585728 141 1 0 11.772217 3.606568 28.456008 142 1 0 11.795414 5.307291 27.933192 143 7 0 12.332751 1.156140 24.358004 144 1 0 11.919056 0.515869 23.670739 145 1 0 12.113477 1.033112 25.335411 146 6 0 10.965106 3.668670 20.704365 147 8 0 10.012594 2.956639 20.396988 148 6 0 10.907280 4.686715 21.830726 149 1 0 11.288297 4.253587 22.761530 150 1 0 11.502097 5.580613 21.611156 151 1 0 9.864967 4.973424 21.986383 152 7 0 10.525435 -1.197263 20.400635 153 1 0 10.720054 -0.895833 19.444684 154 1 0 9.563666 -1.152235 20.715507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243498 0.0160383 0.0153327 Leave Link 202 at Tue Apr 1 07:15:08 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18659.3935794168 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 07:15:08 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74649 LenP2D= 215341. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1304 1282 1290 1298 1304 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 07:15:11 2025, MaxMem= 4026531840 cpu: 60.9 elap: 3.4 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 07:15:11 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000236 -0.000647 -0.000504 Rot= 1.000000 0.000016 0.000008 0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92681495315 Leave Link 401 at Tue Apr 1 07:15:22 2025, MaxMem= 4026531840 cpu: 187.2 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80097270262 DIIS: error= 2.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80097270262 IErMin= 1 ErrMin= 2.35D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-05 BMatP= 3.94D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 RMSDP=7.68D-06 MaxDP=1.01D-03 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.68D-06 CP: 1.00D+00 E= -4819.80104360227 Delta-E= -0.000070899652 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80104360227 IErMin= 2 ErrMin= 3.71D-05 ErrMax= 3.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 3.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-01 0.104D+01 Coeff: -0.367D-01 0.104D+01 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=4.63D-03 DE=-7.09D-05 OVMax= 2.03D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 7.96D-01 E= -4819.80069489626 Delta-E= 0.000348706009 Rises=F Damp=F DIIS: error= 8.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80104360227 IErMin= 2 ErrMin= 3.71D-05 ErrMax= 8.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-04 BMatP= 1.48D-06 IDIUse=3 WtCom= 2.58D-01 WtEn= 7.42D-01 Coeff-Com: -0.579D-01 0.101D+01 0.469D-01 Coeff-En: 0.000D+00 0.975D+00 0.250D-01 Coeff: -0.150D-01 0.984D+00 0.307D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=3.22D-03 DE= 3.49D-04 OVMax= 1.26D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 9.62D-01 3.71D-01 E= -4819.80100954120 Delta-E= -0.000314644942 Rises=F Damp=F DIIS: error= 2.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80104360227 IErMin= 2 ErrMin= 3.71D-05 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 1.48D-06 IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-01 Coeff-Com: -0.532D-01 0.737D+00-0.854D-01 0.402D+00 Coeff-En: 0.000D+00 0.874D+00 0.000D+00 0.126D+00 Coeff: -0.206D-01 0.821D+00-0.330D-01 0.233D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=1.32D-03 DE=-3.15D-04 OVMax= 7.09D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.57D-07 CP: 1.00D+00 1.07D+00 2.27D-02 7.61D-01 E= -4819.80104494429 Delta-E= -0.000035403082 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4819.80104494429 IErMin= 5 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-07 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-01 0.492D+00-0.189D-01 0.169D+00 0.397D+00 Coeff: -0.392D-01 0.492D+00-0.189D-01 0.169D+00 0.397D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=3.43D-04 DE=-3.54D-05 OVMax= 1.87D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.07D+00 8.49D-02 5.02D-01 4.38D-01 E= -4819.80104440553 Delta-E= 0.000000538756 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4819.80104494429 IErMin= 5 ErrMin= 2.39D-05 ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-07 BMatP= 5.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-01 0.326D+00-0.311D-02 0.846D-01 0.438D+00 0.182D+00 Coeff: -0.271D-01 0.326D+00-0.311D-02 0.846D-01 0.438D+00 0.182D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=3.13D-04 DE= 5.39D-07 OVMax= 2.00D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 8.68D-07 CP: 1.00D+00 1.08D+00 6.54D-02 4.90D-01 9.32D-01 CP: -2.29D-01 E= -4819.80104514191 Delta-E= -0.000000736385 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80104514191 IErMin= 7 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 5.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.122D+00 0.177D-02 0.155D-01 0.323D+00 0.264D+00 Coeff-Com: 0.286D+00 Coeff: -0.114D-01 0.122D+00 0.177D-02 0.155D-01 0.323D+00 0.264D+00 Coeff: 0.286D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.83D-04 DE=-7.36D-07 OVMax= 1.20D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.09D+00 4.99D-02 5.21D-01 8.61D-01 CP: 3.76D-01 4.34D-01 E= -4819.80104557724 Delta-E= -0.000000435321 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80104557724 IErMin= 8 ErrMin= 4.43D-06 ErrMax= 4.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 3.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.223D-01 0.256D-02 0.349D-02 0.138D+00 0.116D+00 Coeff-Com: 0.202D+00 0.517D+00 Coeff: -0.274D-02 0.223D-01 0.256D-02 0.349D-02 0.138D+00 0.116D+00 Coeff: 0.202D+00 0.517D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=3.84D-05 DE=-4.35D-07 OVMax= 1.92D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.09D+00 5.42D-02 5.15D-01 9.66D-01 CP: 3.67D-01 6.07D-01 9.82D-01 E= -4819.80104560351 Delta-E= -0.000000026273 Rises=F Damp=F DIIS: error= 4.22D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80104560351 IErMin= 9 ErrMin= 4.22D-06 ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-09 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.820D-02 0.196D-03 0.754D-02 0.377D-01 0.189D-01 Coeff-Com: 0.101D+00 0.418D+00 0.425D+00 Coeff: 0.185D-03-0.820D-02 0.196D-03 0.754D-02 0.377D-01 0.189D-01 Coeff: 0.101D+00 0.418D+00 0.425D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.71D-08 MaxDP=2.03D-05 DE=-2.63D-08 OVMax= 9.41D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.77D-08 CP: 1.00D+00 1.09D+00 5.46D-02 5.16D-01 1.01D+00 CP: 3.97D-01 6.59D-01 1.22D+00 9.94D-01 E= -4819.80104560703 Delta-E= -0.000000003518 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80104560703 IErMin=10 ErrMin= 2.59D-06 ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 5.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.884D-03-0.129D-01-0.141D-02 0.112D-01-0.101D-01-0.352D-01 Coeff-Com: 0.281D-01 0.207D+00 0.262D+00 0.550D+00 Coeff: 0.884D-03-0.129D-01-0.141D-02 0.112D-01-0.101D-01-0.352D-01 Coeff: 0.281D-01 0.207D+00 0.262D+00 0.550D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.34D-05 DE=-3.52D-09 OVMax= 1.12D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.79D-08 CP: 1.00D+00 1.09D+00 5.54D-02 5.13D-01 1.06D+00 CP: 4.11D-01 7.38D-01 1.41D+00 1.36D+00 9.52D-01 E= -4819.80104561124 Delta-E= -0.000000004213 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80104561124 IErMin=11 ErrMin= 1.97D-06 ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-03-0.788D-02-0.200D-02 0.111D-01-0.231D-01-0.502D-01 Coeff-Com: -0.125D-01 0.321D-01-0.175D-01 0.530D+00 0.540D+00 Coeff: 0.668D-03-0.788D-02-0.200D-02 0.111D-01-0.231D-01-0.502D-01 Coeff: -0.125D-01 0.321D-01-0.175D-01 0.530D+00 0.540D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.15D-08 MaxDP=2.18D-05 DE=-4.21D-09 OVMax= 1.03D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.09D+00 5.56D-02 5.07D-01 1.11D+00 CP: 4.30D-01 8.01D-01 1.62D+00 1.60D+00 1.46D+00 CP: 7.91D-01 E= -4819.80104561414 Delta-E= -0.000000002896 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80104561414 IErMin=12 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-04 0.137D-02-0.202D-02 0.827D-02-0.170D-01-0.372D-01 Coeff-Com: -0.300D-01-0.998D-01-0.265D+00 0.199D+00 0.520D+00 0.722D+00 Coeff: 0.328D-04 0.137D-02-0.202D-02 0.827D-02-0.170D-01-0.372D-01 Coeff: -0.300D-01-0.998D-01-0.265D+00 0.199D+00 0.520D+00 0.722D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.67D-05 DE=-2.90D-09 OVMax= 1.26D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 8.24D-09 CP: 1.00D+00 1.10D+00 5.59D-02 5.03D-01 1.16D+00 CP: 4.56D-01 8.79D-01 1.87D+00 1.94D+00 1.89D+00 CP: 1.27D+00 9.42D-01 E= -4819.80104561605 Delta-E= -0.000000001917 Rises=F Damp=F DIIS: error= 6.03D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80104561605 IErMin=13 ErrMin= 6.03D-07 ErrMax= 6.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 5.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-03 0.402D-02-0.107D-02 0.375D-02-0.359D-02-0.143D-01 Coeff-Com: -0.142D-01-0.771D-01-0.206D+00-0.177D-01 0.205D+00 0.512D+00 Coeff-Com: 0.609D+00 Coeff: -0.228D-03 0.402D-02-0.107D-02 0.375D-02-0.359D-02-0.143D-01 Coeff: -0.142D-01-0.771D-01-0.206D+00-0.177D-01 0.205D+00 0.512D+00 Coeff: 0.609D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=1.24D-05 DE=-1.92D-09 OVMax= 5.91D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 5.90D-09 CP: 1.00D+00 1.10D+00 5.62D-02 5.01D-01 1.19D+00 CP: 4.63D-01 9.18D-01 1.98D+00 2.10D+00 2.14D+00 CP: 1.41D+00 1.27D+00 7.64D-01 E= -4819.80104561598 Delta-E= 0.000000000069 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4819.80104561605 IErMin=14 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03 0.282D-02-0.665D-03 0.197D-02-0.171D-03-0.582D-02 Coeff-Com: -0.612D-02-0.421D-01-0.118D+00-0.406D-01 0.825D-01 0.264D+00 Coeff-Com: 0.473D+00 0.390D+00 Coeff: -0.175D-03 0.282D-02-0.665D-03 0.197D-02-0.171D-03-0.582D-02 Coeff: -0.612D-02-0.421D-01-0.118D+00-0.406D-01 0.825D-01 0.264D+00 Coeff: 0.473D+00 0.390D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.44D-06 DE= 6.91D-11 OVMax= 1.13D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.82D-09 CP: 1.00D+00 1.10D+00 5.61D-02 5.01D-01 1.20D+00 CP: 4.65D-01 9.26D-01 2.00D+00 2.13D+00 2.18D+00 CP: 1.45D+00 1.30D+00 9.77D-01 6.22D-01 E= -4819.80104561528 Delta-E= 0.000000000698 Rises=F Damp=F DIIS: error= 7.07D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4819.80104561605 IErMin=15 ErrMin= 7.07D-08 ErrMax= 7.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-12 BMatP= 2.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-04 0.101D-02-0.289D-03 0.592D-03 0.856D-03-0.362D-03 Coeff-Com: -0.848D-03-0.960D-02-0.330D-01-0.282D-01 0.641D-02 0.420D-01 Coeff-Com: 0.205D+00 0.304D+00 0.512D+00 Coeff: -0.707D-04 0.101D-02-0.289D-03 0.592D-03 0.856D-03-0.362D-03 Coeff: -0.848D-03-0.960D-02-0.330D-01-0.282D-01 0.641D-02 0.420D-01 Coeff: 0.205D+00 0.304D+00 0.512D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=1.35D-06 DE= 6.98D-10 OVMax= 6.34D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.34D-09 CP: 1.00D+00 1.10D+00 5.61D-02 5.00D-01 1.20D+00 CP: 4.66D-01 9.29D-01 2.02D+00 2.15D+00 2.21D+00 CP: 1.48D+00 1.35D+00 1.04D+00 8.80D-01 7.36D-01 E= -4819.80104561614 Delta-E= -0.000000000851 Rises=F Damp=F DIIS: error= 6.99D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80104561614 IErMin=16 ErrMin= 6.99D-08 ErrMax= 6.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-12 BMatP= 4.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-05 0.116D-04-0.104D-03 0.116D-04 0.632D-03 0.111D-02 Coeff-Com: 0.801D-03 0.361D-02 0.490D-02-0.105D-01-0.124D-01-0.403D-01 Coeff-Com: 0.344D-01 0.101D+00 0.377D+00 0.539D+00 Coeff: -0.655D-05 0.116D-04-0.104D-03 0.116D-04 0.632D-03 0.111D-02 Coeff: 0.801D-03 0.361D-02 0.490D-02-0.105D-01-0.124D-01-0.403D-01 Coeff: 0.344D-01 0.101D+00 0.377D+00 0.539D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.55D-09 MaxDP=5.18D-07 DE=-8.51D-10 OVMax= 2.35D-06 SCF Done: E(RB3LYP) = -4819.80104562 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0168 KE= 4.740365299072D+03 PE=-4.868700327692D+04 EE= 2.046744335282D+04 Leave Link 502 at Tue Apr 1 07:21:24 2025, MaxMem= 4026531840 cpu: 6499.1 elap: 361.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 07:21:24 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74649 LenP2D= 215341. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 07:21:24 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 07:21:24 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 07:22:43 2025, MaxMem= 4026531840 cpu: 1403.3 elap: 78.1 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61879146D+01 1.78446459D+00-7.27864173D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000030679 0.000006503 0.000092505 2 1 0.000034802 0.000014565 -0.000024795 3 6 -0.000040542 -0.000009063 -0.000109911 4 1 0.000001642 0.000012474 -0.000006833 5 6 0.000048086 -0.000036390 0.000040912 6 1 0.000000245 0.000012701 0.000001319 7 1 -0.000005731 -0.000014514 -0.000007093 8 6 0.000026870 -0.000024353 -0.000003683 9 7 -0.000051208 0.000049622 0.000019027 10 6 -0.000027852 -0.000027090 -0.000011891 11 1 0.000005771 -0.000004959 0.000009256 12 7 0.000082856 -0.000008829 0.000103722 13 6 -0.000004584 -0.000010234 -0.000021662 14 1 -0.000005121 0.000003065 -0.000013448 15 6 0.000027111 0.000019249 0.000075985 16 8 0.000005639 0.000006921 -0.000031812 17 7 0.000029038 0.000002616 -0.000015512 18 1 -0.000015225 -0.000003641 0.000004179 19 6 -0.000041037 -0.000000998 -0.000020128 20 1 0.000016041 0.000007260 0.000015342 21 6 0.000058720 -0.000021691 0.000020295 22 1 -0.000026088 0.000003113 -0.000008409 23 1 -0.000007817 -0.000006315 0.000010121 24 16 -0.000001500 -0.000008810 -0.000003596 25 6 -0.000019785 0.000002755 0.000001088 26 8 -0.000014985 -0.000005026 0.000003693 27 7 -0.000007285 -0.000003909 -0.000072739 28 1 0.000021522 -0.000034202 0.000046056 29 6 0.000033473 0.000009871 0.000038623 30 1 -0.000017641 -0.000003484 0.000036258 31 6 -0.000019854 0.000013162 -0.000028239 32 1 0.000009843 0.000009957 0.000003321 33 1 0.000000098 0.000000327 0.000004441 34 16 0.000009418 -0.000003421 -0.000003449 35 6 0.000004985 0.000016082 0.000118449 36 8 -0.000005955 -0.000038094 -0.000048023 37 7 -0.000010601 0.000033848 -0.000021846 38 1 0.000025416 0.000006664 -0.000031165 39 6 -0.000025550 -0.000047766 0.000008894 40 1 0.000009310 0.000008108 -0.000004777 41 6 0.000016133 0.000026251 0.000015713 42 1 0.000009267 -0.000005956 -0.000010748 43 1 -0.000012580 -0.000000058 0.000005145 44 6 0.000004069 -0.000076283 -0.000000840 45 7 -0.000045579 0.000065480 0.000002113 46 6 0.000048470 -0.000012001 -0.000014572 47 1 -0.000006436 -0.000003633 0.000007603 48 7 -0.000047438 -0.000011464 0.000014653 49 6 0.000042069 -0.000003729 -0.000041062 50 1 -0.000013577 0.000011079 0.000002272 51 6 -0.000000255 0.000008629 0.000038158 52 8 0.000036662 0.000036630 0.000006546 53 26 -0.000076563 0.000095231 -0.000101220 54 6 -0.000024644 0.000017826 -0.000062406 55 6 0.000030375 -0.000038961 -0.000017574 56 6 0.000002527 -0.000018520 0.000014415 57 6 -0.000010033 0.000023130 -0.000001297 58 7 0.000001193 -0.000044055 0.000006801 59 6 -0.000030766 -0.000018055 0.000078185 60 6 -0.000059162 0.000035671 -0.000071515 61 6 0.000064274 -0.000013800 -0.000009580 62 6 -0.000003642 0.000041015 0.000035368 63 6 0.000002900 0.000008997 -0.000001899 64 6 0.000002861 -0.000030581 0.000030241 65 6 0.000032082 -0.000030662 0.000002449 66 6 -0.000058681 0.000040343 -0.000074907 67 8 0.000068064 0.000021522 -0.000003829 68 8 -0.000034693 -0.000028401 0.000050153 69 7 0.000086950 -0.000057083 0.000042931 70 6 -0.000024369 0.000037898 -0.000012431 71 6 -0.000019006 0.000005577 0.000011096 72 6 0.000014300 0.000006317 -0.000009827 73 6 -0.000090912 0.000010309 0.000010473 74 6 0.000000439 -0.000003336 -0.000007444 75 6 0.000040103 0.000028534 -0.000015015 76 6 -0.000024503 0.000009079 -0.000021428 77 7 0.000032650 -0.000031242 0.000004717 78 6 -0.000021867 -0.000013909 -0.000017883 79 6 0.000029567 -0.000005505 0.000057198 80 6 -0.000000067 -0.000019756 -0.000027595 81 6 -0.000026551 0.000055664 -0.000027413 82 6 -0.000016735 -0.000033588 0.000006466 83 6 -0.000000324 -0.000006464 0.000003217 84 6 -0.000009764 -0.000006776 0.000008579 85 7 -0.000023008 0.000046846 -0.000008668 86 6 0.000003324 -0.000060430 0.000032976 87 6 0.000020054 0.000037974 0.000006322 88 6 0.000043637 -0.000068803 0.000049184 89 6 0.000039241 -0.000013961 0.000014268 90 6 -0.000002278 -0.000003638 -0.000018887 91 6 0.000003536 0.000072597 -0.000037071 92 6 0.000009690 -0.000245987 0.000106648 93 6 -0.000145247 0.000394483 -0.000009670 94 8 0.000014964 -0.000166686 -0.000048554 95 8 0.000097980 -0.000147262 0.000014312 96 1 0.000000616 -0.000001480 0.000005010 97 1 -0.000001443 0.000001293 -0.000001295 98 1 -0.000003227 0.000007276 0.000002556 99 1 0.000018431 0.000009160 -0.000000262 100 1 -0.000001973 0.000021923 -0.000013379 101 1 -0.000008609 0.000006355 -0.000013102 102 1 -0.000007329 -0.000006438 0.000003018 103 1 0.000000703 -0.000004020 -0.000005633 104 1 0.000002506 0.000001380 0.000003286 105 1 0.000006687 -0.000002910 0.000006608 106 1 0.000001682 0.000002027 -0.000013095 107 1 -0.000001036 -0.000011848 0.000011099 108 1 -0.000011228 0.000048666 -0.000029299 109 1 0.000004573 0.000024566 -0.000026254 110 1 -0.000006918 -0.000007957 0.000003064 111 1 -0.000012645 0.000009677 -0.000014933 112 1 0.000009671 0.000001354 0.000002923 113 1 0.000004134 -0.000006180 -0.000001079 114 1 0.000013500 0.000002399 0.000009022 115 1 0.000000872 -0.000002869 -0.000001835 116 1 -0.000012226 0.000025143 0.000016564 117 1 0.000020262 0.000006323 0.000015728 118 1 -0.000004640 -0.000000959 0.000003232 119 1 0.000001148 0.000028934 0.000000254 120 1 -0.000005778 -0.000012896 -0.000004916 121 1 -0.000006855 -0.000000356 0.000008325 122 1 -0.000006484 -0.000006891 0.000000684 123 1 0.000008965 0.000001633 -0.000002173 124 1 0.000009549 0.000008437 -0.000001433 125 1 0.000005507 0.000003758 -0.000008226 126 1 0.000004124 0.000002921 0.000006786 127 1 -0.000001699 0.000008682 0.000019715 128 6 -0.000065762 0.000082952 -0.000090926 129 8 0.000033459 -0.000059683 0.000019063 130 6 0.000004687 0.000018548 0.000016438 131 1 -0.000009127 -0.000008930 -0.000002382 132 1 -0.000001513 -0.000000121 -0.000002444 133 1 0.000006408 -0.000009208 0.000001499 134 7 -0.000035402 -0.000000119 -0.000017250 135 1 -0.000005477 -0.000002233 0.000003723 136 1 0.000020045 -0.000006212 0.000011597 137 6 0.000006551 0.000068335 0.000026596 138 8 -0.000023623 -0.000043804 -0.000022763 139 6 -0.000055901 0.000002782 -0.000021658 140 1 0.000009844 0.000008311 0.000003346 141 1 0.000008679 -0.000015210 -0.000006426 142 1 0.000031853 -0.000006779 0.000019384 143 7 -0.000002185 -0.000093733 -0.000074260 144 1 -0.000011363 0.000024201 0.000046110 145 1 -0.000000972 0.000007455 -0.000007067 146 6 -0.000050209 0.000086000 -0.000125112 147 8 0.000020480 -0.000030904 0.000058230 148 6 0.000025079 -0.000055603 0.000089783 149 1 -0.000023806 0.000014010 -0.000010580 150 1 0.000003701 0.000011611 -0.000012726 151 1 -0.000002095 0.000015361 -0.000015261 152 7 -0.000033104 0.000029024 -0.000037299 153 1 0.000017753 -0.000018585 -0.000015847 154 1 0.000009252 -0.000017146 0.000015930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394483 RMS 0.000039711 Leave Link 716 at Tue Apr 1 07:22:43 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240201 RMS 0.000032595 Search for a local minimum. Step number 49 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32595D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 DE= -3.24D-06 DEPred=-2.10D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 1.1382D+00 8.4884D-02 Trust test= 1.54D+00 RLast= 2.83D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 0 ITU= -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00013 0.00055 0.00073 0.00163 0.00217 Eigenvalues --- 0.00251 0.00267 0.00279 0.00327 0.00342 Eigenvalues --- 0.00360 0.00436 0.00461 0.00490 0.00514 Eigenvalues --- 0.00562 0.00592 0.00631 0.00699 0.00727 Eigenvalues --- 0.00752 0.00779 0.00784 0.00797 0.00827 Eigenvalues --- 0.00933 0.00980 0.00998 0.01008 0.01113 Eigenvalues --- 0.01140 0.01253 0.01281 0.01307 0.01331 Eigenvalues --- 0.01334 0.01354 0.01368 0.01403 0.01415 Eigenvalues --- 0.01427 0.01442 0.01478 0.01489 0.01522 Eigenvalues --- 0.01558 0.01575 0.01579 0.01615 0.01669 Eigenvalues --- 0.01701 0.01720 0.01747 0.01799 0.01835 Eigenvalues --- 0.01866 0.01897 0.01903 0.01913 0.01937 Eigenvalues --- 0.01950 0.01960 0.01976 0.02000 0.02011 Eigenvalues --- 0.02021 0.02045 0.02062 0.02083 0.02093 Eigenvalues --- 0.02101 0.02116 0.02147 0.02165 0.02171 Eigenvalues --- 0.02184 0.02196 0.02204 0.02219 0.02248 Eigenvalues --- 0.02326 0.02353 0.02403 0.02427 0.02473 Eigenvalues --- 0.02579 0.02663 0.02715 0.02832 0.02973 Eigenvalues --- 0.03081 0.03145 0.03196 0.03350 0.03546 Eigenvalues --- 0.03643 0.03856 0.03911 0.03934 0.04176 Eigenvalues --- 0.04218 0.04415 0.04481 0.04590 0.04656 Eigenvalues --- 0.04767 0.04780 0.04848 0.04979 0.04994 Eigenvalues --- 0.05072 0.05182 0.05208 0.05335 0.05365 Eigenvalues --- 0.05414 0.05421 0.05428 0.05446 0.05516 Eigenvalues --- 0.05606 0.05646 0.05655 0.05740 0.05752 Eigenvalues --- 0.05863 0.05965 0.06005 0.06079 0.06174 Eigenvalues --- 0.06277 0.06395 0.06682 0.06735 0.06888 Eigenvalues --- 0.06940 0.06970 0.06989 0.07083 0.07096 Eigenvalues --- 0.07113 0.07170 0.07195 0.07202 0.07211 Eigenvalues --- 0.07259 0.07298 0.07379 0.07389 0.07519 Eigenvalues --- 0.07588 0.07633 0.08030 0.08531 0.09223 Eigenvalues --- 0.09330 0.09511 0.09541 0.09616 0.09654 Eigenvalues --- 0.09769 0.10017 0.10624 0.11241 0.11260 Eigenvalues --- 0.11429 0.11711 0.12076 0.12307 0.12983 Eigenvalues --- 0.13038 0.13057 0.13307 0.13362 0.13489 Eigenvalues --- 0.14003 0.14203 0.14494 0.14596 0.15298 Eigenvalues --- 0.15559 0.15717 0.15749 0.15839 0.15878 Eigenvalues --- 0.15906 0.15928 0.15957 0.15966 0.15976 Eigenvalues --- 0.15985 0.15991 0.15993 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16003 0.16004 0.16007 0.16010 Eigenvalues --- 0.16011 0.16020 0.16021 0.16031 0.16036 Eigenvalues --- 0.16038 0.16052 0.16080 0.16091 0.16146 Eigenvalues --- 0.16182 0.16225 0.16330 0.16443 0.16841 Eigenvalues --- 0.17126 0.17290 0.17535 0.17728 0.18058 Eigenvalues --- 0.18445 0.18715 0.19029 0.19223 0.19417 Eigenvalues --- 0.19609 0.20004 0.20198 0.20220 0.20798 Eigenvalues --- 0.21063 0.21203 0.21557 0.21826 0.21869 Eigenvalues --- 0.22082 0.22384 0.22523 0.22773 0.22817 Eigenvalues --- 0.23025 0.23189 0.23293 0.23321 0.23493 Eigenvalues --- 0.23675 0.23738 0.23787 0.23814 0.23852 Eigenvalues --- 0.23898 0.23918 0.24137 0.24266 0.24416 Eigenvalues --- 0.24529 0.24571 0.24708 0.24771 0.24815 Eigenvalues --- 0.24831 0.24909 0.24920 0.24935 0.24966 Eigenvalues --- 0.24972 0.24983 0.24991 0.24994 0.25006 Eigenvalues --- 0.25009 0.25018 0.25081 0.25083 0.25094 Eigenvalues --- 0.25147 0.25208 0.25480 0.25576 0.25664 Eigenvalues --- 0.25782 0.26267 0.26462 0.26542 0.26771 Eigenvalues --- 0.27336 0.27595 0.27878 0.27926 0.28375 Eigenvalues --- 0.28497 0.28669 0.28761 0.28924 0.29157 Eigenvalues --- 0.29712 0.30089 0.30329 0.30558 0.30616 Eigenvalues --- 0.30680 0.31346 0.31459 0.31896 0.32326 Eigenvalues --- 0.32347 0.32449 0.32492 0.32547 0.32775 Eigenvalues --- 0.32924 0.33025 0.33152 0.33388 0.33852 Eigenvalues --- 0.33876 0.33907 0.33924 0.33934 0.33942 Eigenvalues --- 0.33948 0.33981 0.33987 0.34006 0.34035 Eigenvalues --- 0.34062 0.34089 0.34121 0.34141 0.34150 Eigenvalues --- 0.34178 0.34187 0.34193 0.34202 0.34215 Eigenvalues --- 0.34221 0.34232 0.34270 0.34283 0.34291 Eigenvalues --- 0.34316 0.34324 0.34334 0.34375 0.34388 Eigenvalues --- 0.34392 0.34413 0.34435 0.34443 0.34456 Eigenvalues --- 0.34466 0.34472 0.34480 0.34500 0.34511 Eigenvalues --- 0.34514 0.34526 0.34553 0.34562 0.34590 Eigenvalues --- 0.34608 0.34635 0.34700 0.34815 0.34925 Eigenvalues --- 0.34976 0.35516 0.35605 0.35654 0.35744 Eigenvalues --- 0.35764 0.36063 0.36118 0.36128 0.36275 Eigenvalues --- 0.36364 0.36507 0.36721 0.37489 0.37738 Eigenvalues --- 0.38706 0.38772 0.38836 0.39424 0.39648 Eigenvalues --- 0.39829 0.40633 0.41871 0.42030 0.42398 Eigenvalues --- 0.42948 0.43258 0.43786 0.44674 0.44782 Eigenvalues --- 0.45082 0.45211 0.45268 0.45314 0.45455 Eigenvalues --- 0.45635 0.45807 0.45944 0.46031 0.46068 Eigenvalues --- 0.46193 0.46524 0.47138 0.47497 0.47882 Eigenvalues --- 0.47987 0.48483 0.48682 0.48916 0.49032 Eigenvalues --- 0.49229 0.50202 0.50587 0.50803 0.51043 Eigenvalues --- 0.51462 0.51518 0.52306 0.52494 0.53303 Eigenvalues --- 0.53599 0.54287 0.56456 0.58109 0.61452 Eigenvalues --- 0.61712 0.62580 0.76460 0.79344 0.80828 Eigenvalues --- 0.81599 0.90784 0.90965 0.91733 0.92122 Eigenvalues --- 0.93105 0.93492 0.93722 1.00572 1.54025 Eigenvalues --- 4.25865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-8.79915251D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.24D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4522064461D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 8.33D-09 Info= 0 Equed=N FErr= 1.01D-08 BErr= 5.97D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.03D-08 Info= 0 Equed=N FErr= 3.82D-09 BErr= 4.40D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 7.04D-08 Info= 0 Equed=N FErr= 9.33D-10 BErr= 7.44D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.59D-07 Info= 0 Equed=N FErr= 3.93D-10 BErr= 4.64D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 7.26D-07 Info= 0 Equed=N FErr= 8.33D-11 BErr= 6.78D-17 Old DIIS coefficients: 1.60863 0.37623 -1.14744 0.91728 -2.39350 Old DIIS coefficients: 1.63880 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42210 0.33260 -1.01438 0.81092 -2.00000 RFO-DIIS coefs: 1.44877 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00525268 RMS(Int)= 0.00008488 Iteration 2 RMS(Cart)= 0.00008823 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000088 ITry= 1 IFail=0 DXMaxC= 9.25D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94326 0.00000 -0.00013 0.00001 -0.00012 1.94314 R2 2.76998 -0.00002 0.00000 -0.00012 -0.00012 2.76986 R3 2.59327 0.00007 -0.00043 0.00027 -0.00016 2.59311 R4 2.06884 -0.00000 0.00002 -0.00001 0.00000 2.06884 R5 2.94709 0.00008 -0.00035 0.00025 -0.00010 2.94699 R6 2.89955 0.00002 -0.00005 0.00012 0.00007 2.89962 R7 2.07568 0.00000 0.00008 0.00000 0.00008 2.07576 R8 2.06710 -0.00001 -0.00001 -0.00002 -0.00003 2.06707 R9 2.82897 0.00003 0.00000 0.00002 0.00003 2.82900 R10 2.62231 -0.00005 -0.00001 -0.00013 -0.00014 2.62217 R11 2.60758 0.00003 0.00004 0.00001 0.00005 2.60763 R12 2.50814 0.00003 0.00006 0.00004 0.00009 2.50823 R13 2.03943 -0.00000 -0.00001 -0.00002 -0.00002 2.03941 R14 2.58756 -0.00001 -0.00002 -0.00002 -0.00004 2.58752 R15 2.59463 -0.00001 0.00001 -0.00001 -0.00001 2.59463 R16 3.74426 0.00005 0.00002 0.00023 0.00025 3.74450 R17 2.03787 -0.00001 0.00000 -0.00001 -0.00001 2.03786 R18 2.31572 -0.00002 0.00011 -0.00004 0.00008 2.31579 R19 2.58282 -0.00001 -0.00041 0.00006 -0.00035 2.58247 R20 1.91672 -0.00000 0.00010 0.00005 0.00015 1.91687 R21 2.76269 -0.00000 -0.00007 0.00006 -0.00002 2.76268 R22 2.59945 0.00003 0.00019 0.00011 0.00030 2.59975 R23 2.06867 0.00001 -0.00000 0.00001 0.00001 2.06867 R24 2.91255 0.00006 -0.00010 0.00019 0.00009 2.91264 R25 2.91314 0.00008 0.00016 0.00001 0.00018 2.91331 R26 2.06949 0.00000 -0.00000 0.00001 0.00000 2.06949 R27 2.06600 -0.00001 -0.00002 -0.00001 -0.00003 2.06597 R28 3.46649 0.00008 0.00017 -0.00001 0.00016 3.46664 R29 3.56919 0.00005 -0.00014 0.00019 0.00005 3.56924 R30 2.33160 -0.00001 0.00003 -0.00002 0.00001 2.33162 R31 2.54429 0.00004 -0.00002 0.00002 0.00001 2.54430 R32 1.91094 0.00000 -0.00002 0.00002 0.00000 1.91095 R33 2.74365 -0.00003 0.00012 -0.00010 0.00002 2.74367 R34 2.58586 0.00002 -0.00010 0.00003 -0.00006 2.58580 R35 2.06950 -0.00001 -0.00003 -0.00002 -0.00004 2.06945 R36 2.90907 -0.00000 -0.00019 0.00002 -0.00017 2.90891 R37 2.91517 -0.00001 0.00013 0.00005 0.00017 2.91534 R38 2.06748 0.00001 0.00006 -0.00001 0.00005 2.06753 R39 2.06553 -0.00000 0.00001 -0.00001 0.00001 2.06554 R40 3.48266 -0.00004 -0.00008 -0.00003 -0.00010 3.48256 R41 3.56231 -0.00002 -0.00014 0.00006 -0.00008 3.56222 R42 2.33716 0.00006 -0.00015 0.00010 -0.00005 2.33711 R43 2.55578 -0.00007 0.00020 -0.00013 0.00007 2.55585 R44 1.93022 -0.00001 0.00002 -0.00002 0.00001 1.93022 R45 2.76665 0.00000 -0.00025 0.00013 -0.00012 2.76653 R46 2.06595 0.00000 -0.00005 0.00001 -0.00005 2.06590 R47 2.90844 -0.00003 0.00008 -0.00002 0.00006 2.90850 R48 2.91503 -0.00003 -0.00004 -0.00004 -0.00008 2.91495 R49 2.06507 -0.00001 0.00008 -0.00005 0.00003 2.06510 R50 2.07505 0.00000 -0.00004 0.00003 -0.00001 2.07505 R51 2.82984 -0.00001 -0.00009 0.00001 -0.00008 2.82977 R52 2.61391 -0.00002 -0.00002 -0.00008 -0.00009 2.61382 R53 2.61910 -0.00005 0.00011 -0.00006 0.00005 2.61915 R54 2.49549 0.00007 0.00002 0.00007 0.00009 2.49557 R55 2.04069 -0.00001 -0.00003 -0.00001 -0.00004 2.04066 R56 2.61679 0.00001 0.00019 -0.00003 0.00016 2.61694 R57 2.58171 -0.00007 -0.00037 -0.00001 -0.00037 2.58134 R58 3.69687 -0.00001 0.00009 0.00017 0.00027 3.69714 R59 2.03669 0.00001 -0.00002 0.00003 0.00001 2.03670 R60 2.33534 0.00000 0.00002 -0.00001 0.00001 2.33535 R61 2.56957 0.00003 -0.00012 0.00005 -0.00006 2.56951 R62 3.67514 0.00002 0.00046 0.00008 0.00055 3.67568 R63 3.84167 -0.00000 0.00036 0.00020 0.00056 3.84223 R64 3.92148 0.00000 -0.00087 0.00004 -0.00084 3.92064 R65 3.85182 -0.00002 -0.00030 -0.00025 -0.00054 3.85128 R66 2.61632 0.00004 -0.00015 0.00008 -0.00008 2.61624 R67 2.64635 -0.00004 0.00007 -0.00009 -0.00003 2.64632 R68 2.06250 0.00000 -0.00004 0.00001 -0.00003 2.06247 R69 2.61413 -0.00001 0.00012 -0.00009 0.00002 2.61415 R70 2.63531 0.00004 -0.00005 0.00009 0.00003 2.63534 R71 2.04838 -0.00000 -0.00000 -0.00000 -0.00001 2.04838 R72 2.63348 -0.00004 -0.00002 -0.00005 -0.00007 2.63341 R73 2.63210 -0.00003 -0.00009 0.00004 -0.00004 2.63206 R74 2.04891 -0.00000 0.00001 -0.00001 0.00001 2.04892 R75 2.65057 0.00000 0.00012 -0.00003 0.00009 2.65066 R76 2.61330 0.00004 -0.00006 0.00005 -0.00001 2.61329 R77 2.04930 -0.00000 -0.00001 -0.00000 -0.00002 2.04928 R78 2.62460 -0.00002 0.00003 0.00004 0.00007 2.62467 R79 2.60763 0.00003 -0.00014 0.00003 -0.00011 2.60752 R80 2.75350 -0.00003 0.00017 -0.00013 0.00005 2.75354 R81 2.59078 -0.00001 -0.00010 0.00001 -0.00009 2.59069 R82 2.83566 -0.00001 -0.00012 0.00010 -0.00002 2.83564 R83 2.74587 0.00002 -0.00003 0.00009 0.00007 2.74593 R84 2.83008 0.00001 0.00001 0.00002 0.00002 2.83011 R85 2.07388 0.00000 -0.00007 0.00002 -0.00004 2.07384 R86 2.08003 -0.00001 0.00010 -0.00003 0.00007 2.08009 R87 2.07366 0.00000 -0.00008 0.00001 -0.00007 2.07359 R88 2.93736 0.00002 -0.00012 0.00008 -0.00004 2.93733 R89 2.06731 0.00001 0.00011 0.00000 0.00011 2.06742 R90 2.07174 -0.00000 0.00002 -0.00002 0.00000 2.07174 R91 2.92398 -0.00004 0.00007 -0.00011 -0.00004 2.92394 R92 2.07378 -0.00003 -0.00002 -0.00004 -0.00006 2.07372 R93 2.07084 0.00000 -0.00001 -0.00000 -0.00001 2.07083 R94 2.37956 0.00007 0.00016 0.00005 0.00022 2.37977 R95 2.38425 0.00006 -0.00021 0.00013 -0.00008 2.38417 R96 2.57886 -0.00003 0.00000 -0.00008 -0.00008 2.57878 R97 2.59499 0.00001 -0.00010 0.00010 -0.00000 2.59499 R98 2.73245 0.00003 0.00005 -0.00004 0.00001 2.73246 R99 2.60337 0.00001 -0.00001 0.00003 0.00002 2.60339 R100 2.83770 -0.00000 -0.00001 0.00001 -0.00001 2.83770 R101 2.75445 -0.00007 -0.00004 -0.00002 -0.00007 2.75438 R102 2.83565 -0.00004 -0.00000 -0.00002 -0.00002 2.83563 R103 2.07061 0.00001 0.00002 0.00001 0.00003 2.07064 R104 2.07744 -0.00000 -0.00001 -0.00000 -0.00001 2.07743 R105 2.06598 0.00000 -0.00001 0.00001 -0.00001 2.06597 R106 2.90235 -0.00001 -0.00003 -0.00003 -0.00006 2.90229 R107 2.06449 -0.00000 0.00004 -0.00001 0.00003 2.06452 R108 2.06657 0.00001 -0.00000 0.00002 0.00002 2.06659 R109 2.06977 0.00000 -0.00000 0.00001 0.00001 2.06978 R110 2.07143 -0.00000 -0.00001 -0.00000 -0.00001 2.07142 R111 2.58213 -0.00001 0.00014 -0.00002 0.00012 2.58225 R112 2.56818 0.00004 -0.00002 0.00004 0.00002 2.56820 R113 2.73654 -0.00002 -0.00001 -0.00002 -0.00002 2.73651 R114 2.60225 0.00000 -0.00001 0.00006 0.00005 2.60230 R115 2.83819 -0.00000 0.00000 -0.00000 -0.00000 2.83819 R116 2.75881 0.00000 -0.00005 -0.00010 -0.00015 2.75866 R117 2.83754 0.00000 0.00002 -0.00002 0.00000 2.83754 R118 2.07599 -0.00001 0.00003 -0.00006 -0.00003 2.07596 R119 2.07635 0.00001 -0.00002 0.00002 0.00000 2.07636 R120 2.06439 0.00002 -0.00004 0.00007 0.00003 2.06442 R121 2.90549 -0.00001 0.00004 -0.00000 0.00004 2.90553 R122 2.06321 -0.00001 -0.00001 -0.00002 -0.00003 2.06318 R123 2.06667 0.00000 -0.00000 -0.00002 -0.00002 2.06665 R124 2.07033 -0.00001 -0.00001 0.00000 -0.00001 2.07032 R125 2.07246 -0.00001 -0.00001 -0.00001 -0.00002 2.07244 R126 2.60755 -0.00003 0.00017 -0.00008 0.00009 2.60764 R127 2.56012 0.00003 -0.00002 0.00004 0.00002 2.56013 R128 2.75140 -0.00001 -0.00021 -0.00001 -0.00021 2.75118 R129 2.58500 0.00003 -0.00004 0.00006 0.00002 2.58502 R130 2.83397 0.00001 0.00003 0.00004 0.00007 2.83404 R131 2.76565 -0.00001 0.00033 -0.00009 0.00023 2.76588 R132 2.83181 -0.00000 -0.00009 -0.00003 -0.00012 2.83169 R133 2.07594 -0.00000 0.00001 0.00000 0.00001 2.07595 R134 2.07656 0.00000 -0.00002 0.00000 -0.00002 2.07654 R135 2.06746 -0.00001 -0.00002 -0.00001 -0.00003 2.06743 R136 2.94006 0.00010 0.00002 0.00025 0.00027 2.94033 R137 2.07278 -0.00000 0.00003 -0.00001 0.00002 2.07281 R138 2.07011 -0.00000 -0.00006 0.00001 -0.00005 2.07006 R139 2.97943 -0.00009 -0.00048 -0.00026 -0.00073 2.97870 R140 2.07598 -0.00002 0.00010 -0.00008 0.00002 2.07600 R141 2.06832 0.00001 -0.00000 0.00005 0.00005 2.06836 R142 2.37984 -0.00007 -0.00015 -0.00007 -0.00022 2.37962 R143 2.36385 0.00011 0.00024 0.00013 0.00037 2.36422 R144 2.32330 -0.00007 0.00018 -0.00014 0.00005 2.32335 R145 2.87611 -0.00001 0.00016 -0.00004 0.00012 2.87623 R146 2.06888 -0.00001 0.00007 0.00003 0.00010 2.06898 R147 2.07368 0.00000 -0.00005 0.00001 -0.00004 2.07364 R148 2.06402 -0.00001 -0.00003 -0.00005 -0.00008 2.06394 R149 1.90913 -0.00000 -0.00006 0.00001 -0.00005 1.90908 R150 1.90820 0.00000 -0.00005 0.00001 -0.00004 1.90816 R151 2.31125 0.00001 -0.00004 -0.00001 -0.00005 2.31119 R152 2.87866 -0.00001 -0.00009 -0.00005 -0.00015 2.87851 R153 2.06552 -0.00001 -0.00016 -0.00019 -0.00035 2.06517 R154 2.06862 0.00001 0.00001 0.00009 0.00009 2.06871 R155 2.07136 0.00001 0.00016 0.00018 0.00034 2.07170 R156 1.93955 -0.00004 0.00003 -0.00007 -0.00004 1.93951 R157 1.90717 -0.00001 0.00000 -0.00000 -0.00000 1.90716 R158 2.32117 -0.00001 -0.00003 -0.00001 -0.00003 2.32114 R159 2.87117 0.00003 -0.00004 0.00008 0.00004 2.87121 R160 2.06938 -0.00002 0.00007 -0.00009 -0.00002 2.06936 R161 2.07102 0.00001 0.00002 0.00005 0.00006 2.07108 R162 2.06391 0.00000 0.00002 0.00001 0.00003 2.06394 R163 1.92954 0.00001 -0.00012 0.00004 -0.00008 1.92946 R164 1.91429 -0.00000 -0.00004 0.00000 -0.00004 1.91426 A1 1.97649 0.00002 0.00013 0.00008 0.00020 1.97669 A2 2.02422 -0.00000 0.00037 -0.00012 0.00025 2.02447 A3 2.08661 -0.00000 0.00063 -0.00018 0.00045 2.08707 A4 1.90042 0.00000 -0.00005 0.00007 0.00001 1.90043 A5 1.91331 0.00006 -0.00021 0.00014 -0.00007 1.91324 A6 1.98766 -0.00003 0.00019 -0.00007 0.00012 1.98779 A7 1.90346 0.00000 0.00015 0.00005 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Maximum Force 0.000240 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.092475 0.010000 NO RMS Displacement 0.005251 0.006667 YES Predicted change in Energy=-3.989193D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 07:22:43 2025, MaxMem= 4026531840 cpu: 7.3 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.442212 6.376134 18.198129 2 1 0 21.877696 5.444654 18.192438 3 6 0 21.298017 6.939367 19.543637 4 1 0 20.232347 7.040223 19.773260 5 6 0 21.955342 5.982605 20.585033 6 1 0 23.046484 6.052893 20.479893 7 1 0 21.695825 6.357615 21.579279 8 6 0 21.520742 4.563181 20.391400 9 7 0 22.019689 3.829568 19.324496 10 6 0 21.343207 2.688536 19.370764 11 1 0 21.500908 1.872378 18.682503 12 7 0 20.440334 2.611860 20.397312 13 6 0 20.561117 3.816861 21.044276 14 1 0 19.963823 4.061180 21.908259 15 6 0 21.891383 8.346258 19.695286 16 8 0 21.632197 9.049067 20.665156 17 7 0 13.098539 3.049823 26.322731 18 1 0 13.587857 2.952046 27.205873 19 6 0 13.928713 2.850384 25.136005 20 1 0 14.237075 3.814094 24.718232 21 6 0 15.165352 2.011912 25.514568 22 1 0 14.844432 1.061301 25.953494 23 1 0 15.743150 1.777681 24.616509 24 16 0 16.294074 2.807484 26.722181 25 6 0 13.197797 2.120402 23.991628 26 8 0 13.511501 2.381741 22.827305 27 7 0 12.168458 3.576302 20.060283 28 1 0 12.895460 4.250189 20.260105 29 6 0 12.323094 2.752158 18.875017 30 1 0 11.493481 2.940126 18.185329 31 6 0 13.671585 3.028422 18.185976 32 1 0 14.490471 2.730133 18.847399 33 1 0 13.723765 2.421561 17.278383 34 16 0 13.898148 4.812549 17.783722 35 6 0 12.253461 1.241704 19.181124 36 8 0 11.761232 0.464797 18.354283 37 7 0 12.823404 0.845618 20.341955 38 1 0 13.074771 1.531158 21.056216 39 6 0 12.850054 -0.566976 20.725517 40 1 0 12.982008 -1.142851 19.805680 41 6 0 14.004408 -0.892778 21.689976 42 1 0 13.878789 -0.322491 22.613673 43 1 0 13.901242 -1.953280 21.955389 44 6 0 15.365201 -0.647761 21.115032 45 7 0 15.908584 -1.470788 20.145221 46 6 0 17.102261 -0.952387 19.920758 47 1 0 17.818640 -1.367882 19.227735 48 7 0 17.402352 0.154271 20.697286 49 6 0 16.275760 0.343272 21.446274 50 1 0 16.177943 1.158051 22.144964 51 6 0 11.467848 -0.887116 21.330826 52 8 0 11.222680 -0.838786 22.541112 53 26 0 19.021053 1.252018 20.647986 54 6 0 20.755233 -1.046756 18.813346 55 6 0 20.303165 0.024533 23.510035 56 6 0 17.264649 3.624750 22.444160 57 6 0 17.699584 2.537746 17.751323 58 7 0 20.263792 -0.184374 21.067205 59 6 0 20.908893 -1.045839 20.189249 60 6 0 21.757509 -1.986739 20.908786 61 6 0 21.616835 -1.685123 22.238711 62 6 0 20.693618 -0.566079 22.321601 63 6 0 22.260132 -2.364607 23.408052 64 6 0 22.613044 -3.039990 20.268173 65 6 0 24.044804 -2.563255 19.895563 66 6 0 25.120741 -2.799987 20.982027 67 8 0 26.245011 -2.279534 20.756110 68 8 0 24.853874 -3.510721 21.989699 69 7 0 18.816911 1.740304 22.611120 70 6 0 19.428602 1.101671 23.650447 71 6 0 19.053118 1.687609 24.917915 72 6 0 18.188794 2.718792 24.622058 73 6 0 18.050918 2.732964 23.171105 74 6 0 19.546791 1.216490 26.255551 75 6 0 17.504389 3.671553 25.557734 76 6 0 18.457347 4.490940 26.440475 77 7 0 17.734046 2.811056 20.181658 78 6 0 17.118359 3.658201 21.059444 79 6 0 16.276696 4.604979 20.357869 80 6 0 16.410588 4.317166 19.017875 81 6 0 17.320371 3.178155 18.940253 82 6 0 15.422141 5.635606 21.038500 83 6 0 15.775202 4.979780 17.829636 84 6 0 16.087185 6.478756 17.689023 85 7 0 19.178617 0.806260 18.665577 86 6 0 18.542095 1.448627 17.623304 87 6 0 18.906933 0.835258 16.354364 88 6 0 19.779992 -0.177262 16.643876 89 6 0 19.929493 -0.169197 18.099841 90 6 0 18.392038 1.268003 15.013938 91 6 0 20.467487 -1.155058 15.740182 92 6 0 19.880811 -2.594789 15.803256 93 6 0 20.971155 -3.693335 16.101485 94 8 0 21.886697 -3.348922 16.894488 95 8 0 20.765400 -4.790342 15.536273 96 1 0 17.302193 1.152054 14.939162 97 1 0 18.618106 2.323161 14.806529 98 1 0 18.839798 0.671336 14.213675 99 1 0 14.814979 5.174478 21.829406 100 1 0 16.026087 6.422851 21.510483 101 1 0 14.740235 6.117797 20.334280 102 1 0 19.647349 0.125657 26.280108 103 1 0 20.534751 1.633865 26.496912 104 1 0 18.856269 1.497639 27.055155 105 1 0 22.545581 -1.643701 24.184688 106 1 0 21.575236 -3.088760 23.875113 107 1 0 23.164432 -2.896353 23.086264 108 1 0 19.153842 -2.672648 16.623207 109 1 0 19.343746 -2.848525 14.883921 110 1 0 15.736089 7.048828 18.553759 111 1 0 17.168189 6.632494 17.599259 112 1 0 15.607105 6.888998 16.792390 113 1 0 19.056451 3.851116 27.094417 114 1 0 19.145261 5.052406 25.799252 115 1 0 17.903015 5.202252 27.063604 116 1 0 24.364948 -3.105189 18.996664 117 1 0 24.053531 -1.502188 19.621862 118 1 0 20.433578 -0.784326 14.708407 119 1 0 21.522980 -1.232405 16.022873 120 1 0 22.723310 -3.885936 20.953099 121 1 0 22.132586 -3.405666 19.353104 122 1 0 17.283420 2.922472 16.826773 123 1 0 16.705313 4.369092 22.999749 124 1 0 20.727015 -0.391579 24.416766 125 1 0 21.296835 -1.797855 18.235683 126 1 0 16.123584 4.488667 16.918898 127 1 0 16.895403 4.375483 24.985749 128 6 0 20.455785 6.584536 17.267264 129 8 0 19.627987 7.488741 17.360777 130 6 0 20.457313 5.593918 16.111725 131 1 0 21.469764 5.291270 15.825272 132 1 0 19.918683 4.688604 16.418972 133 1 0 19.943042 6.036189 15.255690 134 7 0 22.779352 8.712594 18.723245 135 1 0 22.801317 8.178106 17.866255 136 1 0 23.091697 9.672800 18.716131 137 6 0 12.052073 3.942551 26.298806 138 8 0 11.607669 4.410543 25.259916 139 6 0 11.476044 4.304326 27.661736 140 1 0 10.387543 4.357600 27.580318 141 1 0 11.748151 3.593311 28.448386 142 1 0 11.836819 5.298589 27.950087 143 7 0 12.331573 1.156948 24.357914 144 1 0 11.918346 0.516485 23.670578 145 1 0 12.112099 1.034198 25.335309 146 6 0 10.964306 3.671120 20.703241 147 8 0 10.010167 2.961728 20.394878 148 6 0 10.908279 4.688654 21.830186 149 1 0 11.287028 4.254071 22.761225 150 1 0 11.506043 5.580898 21.611723 151 1 0 9.866669 4.978654 21.984553 152 7 0 10.525348 -1.198251 20.401449 153 1 0 10.719624 -0.896887 19.445451 154 1 0 9.563602 -1.154521 20.716511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243452 0.0160362 0.0153301 Leave Link 202 at Tue Apr 1 07:22:43 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18658.2960239755 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 07:22:43 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74641 LenP2D= 215316. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1281 1289 1297 1303 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 07:22:47 2025, MaxMem= 4026531840 cpu: 62.0 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 07:22:47 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.001760 -0.001023 -0.001752 Rot= 1.000000 -0.000004 0.000025 -0.000015 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92691680197 Leave Link 401 at Tue Apr 1 07:22:57 2025, MaxMem= 4026531840 cpu: 186.5 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80065617195 DIIS: error= 1.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80065617195 IErMin= 1 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 GapD= 0.932 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.58D-05 MaxDP=4.54D-03 OVMax= 4.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 E= -4819.80104410418 Delta-E= -0.000387932228 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80104410418 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.857D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.856D-01 0.109D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.15D-06 MaxDP=2.24D-03 DE=-3.88D-04 OVMax= 7.73D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.04D-06 CP: 1.00D+00 1.09D+00 E= -4819.80096604825 Delta-E= 0.000078055935 Rises=F Damp=F DIIS: error= 3.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80104410418 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 3.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-05 BMatP= 2.40D-06 IDIUse=3 WtCom= 3.42D-01 WtEn= 6.58D-01 Coeff-Com: -0.826D-01 0.101D+01 0.686D-01 Coeff-En: 0.000D+00 0.949D+00 0.514D-01 Coeff: -0.282D-01 0.971D+00 0.573D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=2.95D-03 DE= 7.81D-05 OVMax= 1.00D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.07D-06 CP: 1.00D+00 1.10D+00 -5.34D-02 E= -4819.80103773954 Delta-E= -0.000071691291 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80104410418 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 2.40D-06 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.653D-01 0.756D+00 0.104D+00 0.206D+00 Coeff-En: 0.000D+00 0.533D+00 0.113D+00 0.354D+00 Coeff: -0.296D-01 0.634D+00 0.109D+00 0.287D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.02D-06 MaxDP=1.45D-03 DE=-7.17D-05 OVMax= 7.43D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.63D-06 CP: 1.00D+00 1.11D+00 7.23D-02 -1.10D+00 E= -4819.80102279036 Delta-E= 0.000014949179 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80104410418 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 2.40D-06 IDIUse=3 WtCom= 4.31D-01 WtEn= 5.69D-01 EnCoef did 7 forward-backward iterations Coeff-Com: -0.471D-01 0.521D+00 0.903D-01 0.307D+00 0.129D+00 Coeff-En: 0.000D+00 0.000D+00 0.872D-01 0.617D+00 0.296D+00 Coeff: -0.203D-01 0.224D+00 0.885D-01 0.483D+00 0.224D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.36D-06 MaxDP=1.24D-03 DE= 1.49D-05 OVMax= 7.99D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.63D-06 CP: 1.00D+00 1.11D+00 1.99D-01 5.24D-01 -3.11D-01 E= -4819.80103724890 Delta-E= -0.000014458539 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80104410418 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 2.40D-06 IDIUse=3 WtCom= 4.78D-01 WtEn= 5.22D-01 EnCoef did 7 forward-backward iterations Coeff-Com: -0.268D-01 0.272D+00 0.500D-01 0.382D+00 0.196D+00 0.127D+00 Coeff-En: 0.000D+00 0.000D+00 0.305D-02 0.465D+00 0.280D+00 0.252D+00 Coeff: -0.128D-01 0.130D+00 0.255D-01 0.426D+00 0.240D+00 0.192D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=8.61D-04 DE=-1.45D-05 OVMax= 4.27D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 1.11D+00 3.41D-01 -2.98D-02 2.41D-01 CP: 5.03D-02 E= -4819.80104235620 Delta-E= -0.000005107300 Rises=F Damp=F DIIS: error= 9.38D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -4819.80104410418 IErMin= 7 ErrMin= 9.38D-05 ErrMax= 9.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-06 BMatP= 2.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-02 0.726D-01-0.212D-01 0.369D+00 0.186D+00 0.190D+00 Coeff-Com: 0.213D+00 Coeff: -0.944D-02 0.726D-01-0.212D-01 0.369D+00 0.186D+00 0.190D+00 Coeff: 0.213D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=4.98D-04 DE=-5.11D-06 OVMax= 3.15D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 1.11D+00 5.91D-02 2.79D-01 2.05D-01 CP: 2.53D-01 3.32D-01 E= -4819.80104907974 Delta-E= -0.000006723545 Rises=F Damp=F DIIS: error= 8.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80104907974 IErMin= 8 ErrMin= 8.41D-06 ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-08 BMatP= 2.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.599D-02-0.140D-01 0.190D+00 0.962D-01 0.113D+00 Coeff-Com: 0.144D+00 0.468D+00 Coeff: -0.220D-02 0.599D-02-0.140D-01 0.190D+00 0.962D-01 0.113D+00 Coeff: 0.144D+00 0.468D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=3.75D-05 DE=-6.72D-06 OVMax= 1.86D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.11D+00 7.49D-02 2.56D-01 2.10D-01 CP: 2.80D-01 4.04D-01 7.61D-01 E= -4819.80104912932 Delta-E= -0.000000049582 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80104912932 IErMin= 9 ErrMin= 3.75D-06 ErrMax= 3.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 4.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-03-0.121D-01-0.277D-02 0.676D-01 0.320D-01 0.477D-01 Coeff-Com: 0.652D-01 0.393D+00 0.409D+00 Coeff: 0.403D-03-0.121D-01-0.277D-02 0.676D-01 0.320D-01 0.477D-01 Coeff: 0.652D-01 0.393D+00 0.409D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.03D-05 DE=-4.96D-08 OVMax= 8.19D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.95D-08 CP: 1.00D+00 1.11D+00 7.23D-02 2.68D-01 2.10D-01 CP: 2.94D-01 4.35D-01 1.04D+00 8.79D-01 E= -4819.80104913479 Delta-E= -0.000000005468 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80104913479 IErMin=10 ErrMin= 2.87D-06 ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-03-0.978D-02 0.438D-02 0.147D-01 0.467D-02 0.155D-01 Coeff-Com: 0.206D-01 0.217D+00 0.304D+00 0.429D+00 Coeff: 0.671D-03-0.978D-02 0.438D-02 0.147D-01 0.467D-02 0.155D-01 Coeff: 0.206D-01 0.217D+00 0.304D+00 0.429D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.60D-08 MaxDP=1.35D-05 DE=-5.47D-09 OVMax= 6.30D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.12D-08 CP: 1.00D+00 1.11D+00 7.56D-02 2.62D-01 2.12D-01 CP: 3.02D-01 4.64D-01 1.14D+00 1.13D+00 1.04D+00 E= -4819.80104914088 Delta-E= -0.000000006083 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80104914088 IErMin=11 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 6.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-03-0.303D-02 0.804D-02-0.139D-01-0.105D-01-0.452D-02 Coeff-Com: -0.114D-01 0.384D-01 0.912D-01 0.282D+00 0.624D+00 Coeff: 0.363D-03-0.303D-02 0.804D-02-0.139D-01-0.105D-01-0.452D-02 Coeff: -0.114D-01 0.384D-01 0.912D-01 0.282D+00 0.624D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.33D-08 MaxDP=1.73D-05 DE=-6.08D-09 OVMax= 8.18D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.11D+00 7.53D-02 2.65D-01 2.11D-01 CP: 3.16D-01 4.93D-01 1.30D+00 1.37D+00 1.43D+00 CP: 9.30D-01 E= -4819.80104914020 Delta-E= 0.000000000673 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4819.80104914088 IErMin=12 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 2.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.466D-02 0.894D-02-0.302D-01-0.180D-01-0.184D-01 Coeff-Com: -0.332D-01-0.124D+00-0.138D+00-0.690D-01 0.738D+00 0.680D+00 Coeff: -0.130D-03 0.466D-02 0.894D-02-0.302D-01-0.180D-01-0.184D-01 Coeff: -0.332D-01-0.124D+00-0.138D+00-0.690D-01 0.738D+00 0.680D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.32D-05 DE= 6.73D-10 OVMax= 1.09D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.11D+00 7.65D-02 2.62D-01 2.14D-01 CP: 3.33D-01 5.36D-01 1.51D+00 1.71D+00 1.90D+00 CP: 1.76D+00 9.13D-01 E= -4819.80104914496 Delta-E= -0.000000004758 Rises=F Damp=F DIIS: error= 8.12D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80104914496 IErMin=13 ErrMin= 8.12D-07 ErrMax= 8.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-03 0.604D-02 0.563D-02-0.223D-01-0.129D-01-0.152D-01 Coeff-Com: -0.270D-01-0.135D+00-0.179D+00-0.221D+00 0.396D+00 0.653D+00 Coeff-Com: 0.551D+00 Coeff: -0.305D-03 0.604D-02 0.563D-02-0.223D-01-0.129D-01-0.152D-01 Coeff: -0.270D-01-0.135D+00-0.179D+00-0.221D+00 0.396D+00 0.653D+00 Coeff: 0.551D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.30D-08 MaxDP=1.48D-05 DE=-4.76D-09 OVMax= 7.04D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.11D+00 7.73D-02 2.62D-01 2.14D-01 CP: 3.44D-01 5.64D-01 1.64D+00 1.95D+00 2.21D+00 CP: 2.16D+00 1.42D+00 1.10D+00 E= -4819.80104914562 Delta-E= -0.000000000662 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80104914562 IErMin=14 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 3.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.317D-02 0.189D-02-0.762D-02-0.442D-02-0.560D-02 Coeff-Com: -0.106D-01-0.608D-01-0.925D-01-0.142D+00 0.707D-01 0.311D+00 Coeff-Com: 0.405D+00 0.532D+00 Coeff: -0.193D-03 0.317D-02 0.189D-02-0.762D-02-0.442D-02-0.560D-02 Coeff: -0.106D-01-0.608D-01-0.925D-01-0.142D+00 0.707D-01 0.311D+00 Coeff: 0.405D+00 0.532D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=5.77D-06 DE=-6.62D-10 OVMax= 2.02D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 5.83D-09 CP: 1.00D+00 1.11D+00 7.75D-02 2.63D-01 2.14D-01 CP: 3.47D-01 5.72D-01 1.68D+00 2.03D+00 2.32D+00 CP: 2.33D+00 1.60D+00 1.56D+00 1.12D+00 E= -4819.80104914499 Delta-E= 0.000000000637 Rises=F Damp=F DIIS: error= 9.99D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4819.80104914562 IErMin=15 ErrMin= 9.99D-08 ErrMax= 9.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-12 BMatP= 3.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-04 0.409D-04-0.824D-03 0.222D-02 0.162D-02 0.130D-02 Coeff-Com: 0.192D-02 0.475D-02-0.403D-02-0.142D-01-0.102D+00-0.160D-03 Coeff-Com: 0.394D-01 0.330D+00 0.740D+00 Coeff: -0.219D-04 0.409D-04-0.824D-03 0.222D-02 0.162D-02 0.130D-02 Coeff: 0.192D-02 0.475D-02-0.403D-02-0.142D-01-0.102D+00-0.160D-03 Coeff: 0.394D-01 0.330D+00 0.740D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=4.66D-06 DE= 6.37D-10 OVMax= 1.23D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 3.67D-09 CP: 1.00D+00 1.11D+00 7.74D-02 2.63D-01 2.14D-01 CP: 3.48D-01 5.75D-01 1.70D+00 2.06D+00 2.37D+00 CP: 2.46D+00 1.81D+00 1.94D+00 1.68D+00 1.27D+00 E= -4819.80104914569 Delta-E= -0.000000000702 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80104914569 IErMin=15 ErrMin= 9.99D-08 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 9.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-04-0.133D-02-0.162D-02 0.495D-02 0.340D-02 0.349D-02 Coeff-Com: 0.622D-02 0.291D-01 0.345D-01 0.544D-01-0.119D+00-0.119D+00 Coeff-Com: -0.157D+00 0.104D-01 0.593D+00 0.659D+00 Coeff: 0.656D-04-0.133D-02-0.162D-02 0.495D-02 0.340D-02 0.349D-02 Coeff: 0.622D-02 0.291D-01 0.345D-01 0.544D-01-0.119D+00-0.119D+00 Coeff: -0.157D+00 0.104D-01 0.593D+00 0.659D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=3.41D-06 DE=-7.02D-10 OVMax= 9.52D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.89D-09 CP: 1.00D+00 1.11D+00 7.72D-02 2.63D-01 2.14D-01 CP: 3.48D-01 5.76D-01 1.71D+00 2.08D+00 2.38D+00 CP: 2.53D+00 1.97D+00 2.32D+00 2.14D+00 1.95D+00 CP: 1.21D+00 E= -4819.80104914458 Delta-E= 0.000000001106 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4819.80104914569 IErMin=15 ErrMin= 9.99D-08 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-12 BMatP= 7.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.748D-04-0.133D-02-0.119D-02 0.374D-02 0.268D-02 0.291D-02 Coeff-Com: 0.531D-02 0.262D-01 0.357D-01 0.640D-01-0.674D-01-0.105D+00 Coeff-Com: -0.173D+00-0.160D+00 0.248D+00 0.629D+00 0.490D+00 Coeff: 0.748D-04-0.133D-02-0.119D-02 0.374D-02 0.268D-02 0.291D-02 Coeff: 0.531D-02 0.262D-01 0.357D-01 0.640D-01-0.674D-01-0.105D+00 Coeff: -0.173D+00-0.160D+00 0.248D+00 0.629D+00 0.490D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.70D-09 MaxDP=1.90D-06 DE= 1.11D-09 OVMax= 6.24D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.67D-09 CP: 1.00D+00 1.11D+00 7.72D-02 2.63D-01 2.14D-01 CP: 3.47D-01 5.74D-01 1.70D+00 2.07D+00 2.37D+00 CP: 2.55D+00 2.04D+00 2.55D+00 2.46D+00 2.33D+00 CP: 1.78D+00 9.67D-01 E= -4819.80104914507 Delta-E= -0.000000000487 Rises=F Damp=F DIIS: error= 7.00D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -4819.80104914569 IErMin=18 ErrMin= 7.00D-08 ErrMax= 7.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-12 BMatP= 6.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-04-0.378D-03-0.221D-03 0.271D-03 0.567D-03 0.536D-03 Coeff-Com: 0.116D-02 0.444D-02 0.957D-02 0.248D-01 0.402D-02-0.164D-01 Coeff-Com: -0.622D-01-0.167D+00-0.110D+00 0.194D+00 0.375D+00 0.742D+00 Coeff: 0.270D-04-0.378D-03-0.221D-03 0.271D-03 0.567D-03 0.536D-03 Coeff: 0.116D-02 0.444D-02 0.957D-02 0.248D-01 0.402D-02-0.164D-01 Coeff: -0.622D-01-0.167D+00-0.110D+00 0.194D+00 0.375D+00 0.742D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.95D-09 MaxDP=2.19D-06 DE=-4.87D-10 OVMax= 6.12D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.26D-09 CP: 1.00D+00 1.11D+00 7.72D-02 2.64D-01 2.14D-01 CP: 3.47D-01 5.73D-01 1.70D+00 2.06D+00 2.36D+00 CP: 2.57D+00 2.13D+00 2.79D+00 2.80D+00 2.77D+00 CP: 2.29D+00 1.54D+00 1.05D+00 E= -4819.80104914606 Delta-E= -0.000000000993 Rises=F Damp=F DIIS: error= 5.54D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4819.80104914606 IErMin=19 ErrMin= 5.54D-08 ErrMax= 5.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 3.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-05 0.230D-03 0.294D-03-0.138D-02-0.561D-03-0.721D-03 Coeff-Com: -0.115D-02-0.757D-02-0.644D-02-0.484D-02 0.330D-01 0.318D-01 Coeff-Com: 0.202D-01-0.954D-01-0.212D+00-0.111D+00 0.623D-01 0.730D+00 Coeff-Com: 0.564D+00 Coeff: -0.768D-05 0.230D-03 0.294D-03-0.138D-02-0.561D-03-0.721D-03 Coeff: -0.115D-02-0.757D-02-0.644D-02-0.484D-02 0.330D-01 0.318D-01 Coeff: 0.202D-01-0.954D-01-0.212D+00-0.111D+00 0.623D-01 0.730D+00 Coeff: 0.564D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.90D-09 MaxDP=1.41D-06 DE=-9.93D-10 OVMax= 5.03D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.03D-09 CP: 1.00D+00 1.11D+00 7.72D-02 2.64D-01 2.14D-01 CP: 3.46D-01 5.72D-01 1.69D+00 2.06D+00 2.35D+00 CP: 2.58D+00 2.19D+00 2.96D+00 3.00D+00 3.00D+00 CP: 2.72D+00 1.88D+00 1.70D+00 8.09D-01 E= -4819.80104914571 Delta-E= 0.000000000357 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4819.80104914606 IErMin=20 ErrMin= 1.84D-08 ErrMax= 1.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-13 BMatP= 1.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.261D-03 0.268D-03-0.111D-02-0.530D-03-0.624D-03 Coeff-Com: -0.112D-02-0.696D-02-0.698D-02-0.964D-02 0.237D-01 0.288D-01 Coeff-Com: 0.320D-01-0.370D-01-0.126D+00-0.120D+00-0.573D-01 0.384D+00 Coeff-Com: 0.434D+00 0.464D+00 Coeff: -0.120D-04 0.261D-03 0.268D-03-0.111D-02-0.530D-03-0.624D-03 Coeff: -0.112D-02-0.696D-02-0.698D-02-0.964D-02 0.237D-01 0.288D-01 Coeff: 0.320D-01-0.370D-01-0.126D+00-0.120D+00-0.573D-01 0.384D+00 Coeff: 0.434D+00 0.464D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.80D-09 MaxDP=4.08D-07 DE= 3.57D-10 OVMax= 1.89D-06 SCF Done: E(RB3LYP) = -4819.80104915 A.U. after 20 cycles NFock= 20 Conv=0.18D-08 -V/T= 2.0168 KE= 4.740365823337D+03 PE=-4.868480249754D+04 EE= 2.046633960108D+04 Leave Link 502 at Tue Apr 1 07:30:24 2025, MaxMem= 4026531840 cpu: 8020.0 elap: 446.5 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 07:30:24 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74641 LenP2D= 215316. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 07:30:25 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 07:30:25 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 07:31:43 2025, MaxMem= 4026531840 cpu: 1411.0 elap: 78.5 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61838773D+01 1.78719406D+00-7.27872333D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000108601 0.000003374 0.000086748 2 1 0.000021084 -0.000027964 -0.000004988 3 6 -0.000004454 -0.000041756 -0.000080287 4 1 0.000013706 0.000028194 0.000007479 5 6 0.000070790 -0.000060032 0.000055610 6 1 -0.000018799 0.000006835 0.000002560 7 1 -0.000015896 -0.000018561 0.000006640 8 6 -0.000022212 0.000000080 -0.000026002 9 7 0.000009676 -0.000005982 0.000023023 10 6 -0.000069166 0.000065756 -0.000081508 11 1 0.000004886 -0.000010367 0.000012726 12 7 0.000106130 -0.000031245 0.000144220 13 6 -0.000002212 -0.000033087 0.000000306 14 1 -0.000030576 0.000015791 -0.000025762 15 6 -0.000242769 0.000147307 -0.000015839 16 8 0.000112028 -0.000054398 -0.000010546 17 7 0.000049259 -0.000002663 0.000026532 18 1 -0.000025550 -0.000001019 -0.000007345 19 6 -0.000052839 -0.000008435 -0.000068085 20 1 0.000010085 0.000002268 0.000001117 21 6 0.000069601 0.000002832 0.000027592 22 1 -0.000008271 -0.000008938 -0.000018371 23 1 0.000007347 0.000002824 -0.000000652 24 16 -0.000055687 0.000002223 0.000015189 25 6 0.000090116 -0.000050054 0.000003848 26 8 -0.000039594 0.000022664 -0.000005600 27 7 0.000032059 0.000037727 -0.000091951 28 1 -0.000002261 -0.000036026 0.000025655 29 6 -0.000068642 -0.000011700 0.000079519 30 1 -0.000003446 -0.000003274 0.000018612 31 6 0.000001782 -0.000001942 -0.000031095 32 1 0.000004530 0.000015694 -0.000011359 33 1 -0.000006574 -0.000002695 0.000005209 34 16 0.000004615 -0.000006862 -0.000005427 35 6 0.000142497 0.000087112 0.000105917 36 8 -0.000043107 -0.000044295 -0.000060602 37 7 -0.000065574 0.000060670 -0.000012078 38 1 0.000018616 0.000013850 -0.000034682 39 6 -0.000007924 -0.000066533 0.000040698 40 1 0.000014884 -0.000014254 -0.000010870 41 6 -0.000005576 0.000030507 -0.000013819 42 1 0.000015037 -0.000016436 -0.000010498 43 1 -0.000014361 -0.000004321 0.000010573 44 6 0.000024724 -0.000037556 -0.000027386 45 7 -0.000013829 0.000019406 0.000004180 46 6 -0.000009849 0.000029817 0.000022730 47 1 0.000000003 -0.000007293 -0.000000650 48 7 0.000037894 -0.000035844 -0.000104116 49 6 -0.000039903 0.000020712 0.000046125 50 1 -0.000005683 0.000011355 0.000001448 51 6 -0.000007008 -0.000045956 0.000036147 52 8 0.000021882 0.000066805 0.000004991 53 26 -0.000029759 -0.000018947 0.000028575 54 6 -0.000033780 -0.000013122 -0.000049471 55 6 0.000010445 -0.000023570 -0.000032898 56 6 0.000008735 -0.000007966 0.000032235 57 6 -0.000010689 0.000024609 0.000025684 58 7 0.000003246 -0.000003434 -0.000054613 59 6 -0.000008008 0.000025828 0.000089052 60 6 -0.000040191 0.000042747 -0.000076901 61 6 0.000014855 -0.000015214 0.000036380 62 6 -0.000015385 0.000003035 0.000066998 63 6 -0.000022883 -0.000010716 -0.000003950 64 6 -0.000045381 -0.000108605 0.000017189 65 6 0.000034370 -0.000009563 0.000037259 66 6 0.000022118 0.000100030 -0.000095239 67 8 -0.000050613 -0.000041726 0.000010583 68 8 0.000009130 -0.000048485 0.000089379 69 7 0.000057243 -0.000028590 -0.000012864 70 6 0.000008891 0.000059184 -0.000005238 71 6 -0.000008502 0.000010590 0.000008474 72 6 -0.000009665 -0.000025783 0.000007504 73 6 -0.000031854 0.000025910 0.000000358 74 6 -0.000003280 -0.000009444 -0.000002411 75 6 -0.000001519 -0.000003852 -0.000030914 76 6 -0.000007017 0.000017469 -0.000001221 77 7 -0.000030132 0.000052141 0.000064836 78 6 -0.000026729 -0.000000434 -0.000046040 79 6 0.000024392 -0.000010795 0.000019038 80 6 -0.000000163 0.000000777 -0.000019694 81 6 0.000029465 0.000013378 -0.000061765 82 6 -0.000007149 -0.000022548 0.000019690 83 6 -0.000011062 0.000000652 0.000003928 84 6 0.000012426 -0.000021189 0.000022467 85 7 -0.000023860 0.000015302 -0.000023072 86 6 0.000006408 -0.000015869 0.000067724 87 6 0.000049252 0.000000900 -0.000087093 88 6 0.000025218 -0.000046430 0.000149169 89 6 -0.000006255 0.000006146 -0.000057510 90 6 -0.000016815 0.000007725 0.000015272 91 6 -0.000001596 0.000039338 -0.000049439 92 6 -0.000024685 -0.000153612 0.000051787 93 6 -0.000098228 0.000172725 -0.000142738 94 8 0.000061357 -0.000083978 0.000057404 95 8 0.000035882 -0.000043667 0.000046232 96 1 0.000000446 -0.000001763 0.000007639 97 1 0.000002190 0.000001444 -0.000006788 98 1 -0.000000801 0.000007626 -0.000006385 99 1 0.000016354 0.000003477 0.000003404 100 1 -0.000000452 0.000023775 -0.000011457 101 1 -0.000003133 0.000004546 -0.000013179 102 1 -0.000002108 -0.000002863 0.000000628 103 1 0.000003737 -0.000003284 -0.000003947 104 1 0.000005827 -0.000000739 -0.000000014 105 1 0.000004691 0.000013062 0.000017577 106 1 0.000018671 0.000016123 -0.000010850 107 1 0.000003728 -0.000016830 -0.000003257 108 1 0.000010258 0.000031753 -0.000022816 109 1 0.000000145 0.000002790 -0.000008467 110 1 -0.000008710 -0.000003243 0.000002974 111 1 -0.000011602 0.000019276 -0.000011952 112 1 0.000004569 -0.000005078 -0.000001809 113 1 0.000001504 0.000000580 -0.000001998 114 1 0.000003689 0.000000798 0.000004101 115 1 0.000002050 0.000001416 0.000000754 116 1 -0.000011076 0.000038850 -0.000009468 117 1 0.000029684 -0.000002320 -0.000024699 118 1 -0.000013919 0.000001801 0.000013419 119 1 0.000015093 0.000014487 0.000009715 120 1 0.000020250 0.000027328 -0.000010085 121 1 0.000001061 0.000029204 -0.000004333 122 1 -0.000008272 -0.000000047 -0.000001751 123 1 -0.000004527 -0.000011957 -0.000001793 124 1 0.000007941 0.000003017 0.000001130 125 1 0.000033976 -0.000002430 -0.000026290 126 1 0.000009328 -0.000002974 -0.000004389 127 1 0.000004389 -0.000006470 0.000013289 128 6 -0.000076462 0.000216754 -0.000192980 129 8 0.000027142 -0.000132092 0.000054264 130 6 0.000031874 -0.000013678 0.000061621 131 1 -0.000013264 -0.000013439 0.000011971 132 1 -0.000023624 -0.000013980 -0.000020618 133 1 -0.000007517 0.000000484 0.000011854 134 7 0.000089394 -0.000033527 -0.000002521 135 1 -0.000010531 -0.000001033 0.000013143 136 1 -0.000012647 -0.000005112 0.000009217 137 6 0.000021366 0.000068676 -0.000010727 138 8 -0.000023353 -0.000049466 -0.000005169 139 6 -0.000055031 0.000004325 -0.000001576 140 1 0.000020656 0.000005170 0.000005730 141 1 -0.000004691 -0.000010823 0.000006201 142 1 0.000018014 -0.000009258 0.000009410 143 7 0.000001612 -0.000032230 -0.000068521 144 1 -0.000019265 0.000002404 0.000072977 145 1 -0.000027233 -0.000007562 -0.000010720 146 6 -0.000003006 -0.000010637 0.000002854 147 8 -0.000004953 -0.000013276 -0.000001699 148 6 0.000030548 0.000032688 0.000027336 149 1 -0.000041752 0.000000519 -0.000015441 150 1 -0.000000308 -0.000004224 -0.000007604 151 1 0.000004674 -0.000006077 0.000008854 152 7 -0.000040819 0.000000268 0.000004491 153 1 0.000022744 -0.000008689 -0.000044001 154 1 0.000003143 -0.000002800 0.000022729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242769 RMS 0.000041672 Leave Link 716 at Tue Apr 1 07:31:43 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304074 RMS 0.000037113 Search for a local minimum. Step number 50 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37113D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 DE= -3.53D-06 DEPred=-3.99D-06 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 9.85D-02 DXNew= 1.1382D+00 2.9562D-01 Trust test= 8.85D-01 RLast= 9.85D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 1 ITU= 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00011 0.00054 0.00071 0.00146 0.00215 Eigenvalues --- 0.00251 0.00267 0.00279 0.00327 0.00345 Eigenvalues --- 0.00361 0.00436 0.00466 0.00491 0.00517 Eigenvalues --- 0.00562 0.00587 0.00625 0.00698 0.00726 Eigenvalues --- 0.00755 0.00778 0.00782 0.00798 0.00827 Eigenvalues --- 0.00934 0.00969 0.00998 0.01013 0.01118 Eigenvalues --- 0.01145 0.01268 0.01287 0.01312 0.01334 Eigenvalues --- 0.01348 0.01356 0.01385 0.01412 0.01414 Eigenvalues --- 0.01429 0.01445 0.01486 0.01498 0.01523 Eigenvalues --- 0.01561 0.01571 0.01595 0.01622 0.01669 Eigenvalues --- 0.01713 0.01725 0.01775 0.01802 0.01844 Eigenvalues --- 0.01865 0.01898 0.01902 0.01916 0.01941 Eigenvalues --- 0.01949 0.01960 0.01978 0.02001 0.02011 Eigenvalues --- 0.02021 0.02053 0.02066 0.02088 0.02097 Eigenvalues --- 0.02108 0.02116 0.02144 0.02170 0.02178 Eigenvalues --- 0.02190 0.02204 0.02208 0.02218 0.02289 Eigenvalues --- 0.02330 0.02351 0.02404 0.02459 0.02499 Eigenvalues --- 0.02579 0.02695 0.02727 0.02919 0.02980 Eigenvalues --- 0.03085 0.03154 0.03205 0.03381 0.03546 Eigenvalues --- 0.03646 0.03873 0.03914 0.03947 0.04174 Eigenvalues --- 0.04216 0.04418 0.04482 0.04597 0.04653 Eigenvalues --- 0.04768 0.04784 0.04849 0.04982 0.05004 Eigenvalues --- 0.05077 0.05187 0.05208 0.05337 0.05365 Eigenvalues --- 0.05417 0.05421 0.05444 0.05466 0.05520 Eigenvalues --- 0.05608 0.05646 0.05655 0.05744 0.05752 Eigenvalues --- 0.05866 0.05963 0.06007 0.06077 0.06186 Eigenvalues --- 0.06278 0.06411 0.06681 0.06762 0.06899 Eigenvalues --- 0.06940 0.06970 0.06988 0.07083 0.07093 Eigenvalues --- 0.07112 0.07179 0.07196 0.07202 0.07212 Eigenvalues --- 0.07258 0.07321 0.07378 0.07407 0.07503 Eigenvalues --- 0.07625 0.07672 0.08028 0.08543 0.09225 Eigenvalues --- 0.09279 0.09511 0.09545 0.09624 0.09658 Eigenvalues --- 0.09768 0.10086 0.10628 0.11199 0.11255 Eigenvalues --- 0.11476 0.11718 0.12092 0.12313 0.12980 Eigenvalues --- 0.13039 0.13057 0.13303 0.13355 0.13497 Eigenvalues --- 0.14009 0.14201 0.14486 0.14563 0.15295 Eigenvalues --- 0.15561 0.15715 0.15748 0.15857 0.15878 Eigenvalues --- 0.15911 0.15946 0.15957 0.15963 0.15975 Eigenvalues --- 0.15985 0.15991 0.15995 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16003 0.16004 0.16007 0.16009 0.16011 Eigenvalues --- 0.16011 0.16021 0.16021 0.16030 0.16037 Eigenvalues --- 0.16047 0.16052 0.16081 0.16090 0.16147 Eigenvalues --- 0.16192 0.16235 0.16330 0.16529 0.16852 Eigenvalues --- 0.17130 0.17251 0.17551 0.17760 0.18105 Eigenvalues --- 0.18399 0.18713 0.19019 0.19222 0.19414 Eigenvalues --- 0.19605 0.20025 0.20194 0.20243 0.20795 Eigenvalues --- 0.21067 0.21145 0.21465 0.21737 0.21875 Eigenvalues --- 0.22080 0.22374 0.22454 0.22782 0.22814 Eigenvalues --- 0.23026 0.23184 0.23309 0.23325 0.23492 Eigenvalues --- 0.23692 0.23743 0.23788 0.23814 0.23853 Eigenvalues --- 0.23900 0.23964 0.24126 0.24272 0.24432 Eigenvalues --- 0.24520 0.24573 0.24692 0.24778 0.24813 Eigenvalues --- 0.24827 0.24909 0.24925 0.24934 0.24960 Eigenvalues --- 0.24977 0.24983 0.24992 0.24994 0.25008 Eigenvalues --- 0.25015 0.25020 0.25079 0.25089 0.25105 Eigenvalues --- 0.25151 0.25225 0.25462 0.25530 0.25676 Eigenvalues --- 0.25851 0.26270 0.26448 0.26564 0.26774 Eigenvalues --- 0.27261 0.27653 0.27900 0.27940 0.28375 Eigenvalues --- 0.28543 0.28676 0.28783 0.28911 0.29157 Eigenvalues --- 0.29707 0.30012 0.30322 0.30565 0.30601 Eigenvalues --- 0.30725 0.31354 0.31474 0.31795 0.32313 Eigenvalues --- 0.32346 0.32447 0.32493 0.32548 0.32772 Eigenvalues --- 0.32965 0.33042 0.33150 0.33389 0.33835 Eigenvalues --- 0.33875 0.33907 0.33923 0.33932 0.33941 Eigenvalues --- 0.33946 0.33981 0.33987 0.34005 0.34037 Eigenvalues --- 0.34064 0.34089 0.34123 0.34141 0.34155 Eigenvalues --- 0.34177 0.34189 0.34194 0.34201 0.34215 Eigenvalues --- 0.34222 0.34232 0.34270 0.34283 0.34291 Eigenvalues --- 0.34318 0.34327 0.34335 0.34374 0.34384 Eigenvalues --- 0.34396 0.34413 0.34435 0.34446 0.34465 Eigenvalues --- 0.34466 0.34472 0.34479 0.34500 0.34509 Eigenvalues --- 0.34514 0.34522 0.34547 0.34555 0.34589 Eigenvalues --- 0.34615 0.34634 0.34694 0.34788 0.34927 Eigenvalues --- 0.35050 0.35516 0.35611 0.35655 0.35741 Eigenvalues --- 0.35767 0.36066 0.36118 0.36127 0.36274 Eigenvalues --- 0.36362 0.36508 0.36720 0.37500 0.37738 Eigenvalues --- 0.38729 0.38772 0.38840 0.39595 0.39728 Eigenvalues --- 0.39954 0.40649 0.41804 0.42017 0.42388 Eigenvalues --- 0.42948 0.43284 0.43720 0.44672 0.44781 Eigenvalues --- 0.45073 0.45209 0.45276 0.45348 0.45456 Eigenvalues --- 0.45634 0.45846 0.45958 0.46033 0.46066 Eigenvalues --- 0.46201 0.46567 0.47109 0.47481 0.47883 Eigenvalues --- 0.47980 0.48475 0.48689 0.48947 0.49027 Eigenvalues --- 0.49217 0.50206 0.50598 0.50735 0.51005 Eigenvalues --- 0.51451 0.51538 0.52261 0.52493 0.53290 Eigenvalues --- 0.53644 0.54283 0.56562 0.57942 0.61287 Eigenvalues --- 0.61727 0.62510 0.76741 0.79442 0.80927 Eigenvalues --- 0.81639 0.90777 0.90957 0.91718 0.92173 Eigenvalues --- 0.93201 0.93541 0.93721 1.01395 1.52687 Eigenvalues --- 4.28789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.15834029D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.53D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2874741123D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.71D-08 Info= 0 Equed=N FErr= 6.57D-09 BErr= 5.59D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.38D-08 Info= 0 Equed=N FErr= 2.11D-09 BErr= 3.82D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 6.86D-08 Info= 0 Equed=N FErr= 1.21D-09 BErr= 9.42D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 4.78D-07 Info= 0 Equed=N FErr= 1.80D-10 BErr= 4.50D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.13D-06 Info= 0 Equed=N FErr= 6.66D-12 BErr= 7.24D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04566 0.41030 0.04319 -0.89796 -0.00802 RFO-DIIS coefs: 0.40683 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00229929 RMS(Int)= 0.00001829 Iteration 2 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 ITry= 1 IFail=0 DXMaxC= 3.57D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94314 0.00003 -0.00007 0.00005 -0.00003 1.94312 R2 2.76986 -0.00001 -0.00001 -0.00006 -0.00007 2.76979 R3 2.59311 0.00010 -0.00019 0.00028 0.00009 2.59320 R4 2.06884 -0.00001 0.00001 -0.00002 -0.00001 2.06883 R5 2.94699 0.00008 -0.00016 0.00024 0.00009 2.94707 R6 2.89962 0.00002 -0.00001 0.00008 0.00007 2.89969 R7 2.07576 -0.00002 0.00005 -0.00004 0.00001 2.07577 R8 2.06707 0.00000 -0.00001 0.00000 -0.00001 2.06707 R9 2.82900 -0.00000 -0.00000 -0.00002 -0.00002 2.82898 R10 2.62217 -0.00003 -0.00003 -0.00004 -0.00008 2.62210 R11 2.60763 0.00003 0.00003 0.00001 0.00004 2.60767 R12 2.50823 -0.00002 0.00003 -0.00002 0.00001 2.50824 R13 2.03941 0.00000 -0.00001 -0.00000 -0.00001 2.03940 R14 2.58752 0.00001 -0.00000 0.00002 0.00002 2.58754 R15 2.59463 -0.00003 -0.00000 -0.00004 -0.00004 2.59459 R16 3.74450 0.00002 0.00005 0.00003 0.00009 3.74459 R17 2.03786 -0.00000 -0.00000 -0.00000 -0.00000 2.03785 R18 2.31579 -0.00006 0.00005 -0.00005 -0.00001 2.31579 R19 2.58247 0.00002 -0.00020 0.00011 -0.00009 2.58238 R20 1.91687 -0.00002 0.00008 -0.00003 0.00005 1.91692 R21 2.76268 0.00002 -0.00002 0.00004 0.00002 2.76270 R22 2.59975 0.00002 0.00014 0.00001 0.00015 2.59990 R23 2.06867 0.00000 0.00000 0.00001 0.00001 2.06869 R24 2.91264 0.00001 -0.00003 0.00007 0.00004 2.91268 R25 2.91331 0.00003 0.00010 -0.00011 -0.00001 2.91330 R26 2.06949 0.00000 0.00000 0.00000 0.00001 2.06950 R27 2.06597 0.00000 -0.00001 -0.00000 -0.00001 2.06596 R28 3.46664 0.00004 0.00006 -0.00011 -0.00005 3.46660 R29 3.56924 0.00003 -0.00007 0.00011 0.00003 3.56927 R30 2.33162 0.00000 0.00003 -0.00001 0.00002 2.33164 R31 2.54430 0.00005 -0.00002 0.00001 -0.00002 2.54428 R32 1.91095 -0.00002 0.00000 -0.00002 -0.00001 1.91093 R33 2.74367 -0.00004 0.00006 -0.00012 -0.00006 2.74361 R34 2.58580 0.00002 -0.00005 0.00004 -0.00000 2.58579 R35 2.06945 -0.00001 -0.00001 -0.00002 -0.00002 2.06943 R36 2.90891 0.00002 -0.00009 0.00010 0.00002 2.90892 R37 2.91534 -0.00005 0.00007 -0.00003 0.00004 2.91538 R38 2.06753 -0.00001 0.00003 -0.00002 0.00001 2.06754 R39 2.06554 -0.00000 0.00001 -0.00001 -0.00000 2.06553 R40 3.48256 -0.00004 -0.00003 0.00002 -0.00001 3.48255 R41 3.56222 -0.00000 -0.00005 0.00007 0.00002 3.56225 R42 2.33711 0.00009 -0.00007 0.00010 0.00002 2.33713 R43 2.55585 -0.00006 0.00009 -0.00013 -0.00004 2.55581 R44 1.93022 -0.00001 0.00002 -0.00002 -0.00000 1.93022 R45 2.76653 0.00007 -0.00012 0.00015 0.00003 2.76656 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0.00002 2.01261 D375 -2.12359 0.00003 -0.00030 0.00022 -0.00008 -2.12367 D376 -0.02380 0.00005 -0.00021 0.00011 -0.00010 -0.02389 D377 1.15391 -0.00004 -0.00023 0.00010 -0.00013 1.15378 D378 -3.03463 -0.00003 -0.00039 0.00025 -0.00013 -3.03476 D379 -0.94853 -0.00004 -0.00027 0.00014 -0.00013 -0.94866 D380 -1.05782 0.00002 -0.00013 -0.00000 -0.00013 -1.05796 D381 1.03683 0.00003 -0.00029 0.00015 -0.00014 1.03669 D382 3.12292 0.00003 -0.00017 0.00004 -0.00013 3.12279 D383 3.10870 0.00000 -0.00019 0.00010 -0.00009 3.10861 D384 -1.07983 0.00002 -0.00035 0.00025 -0.00010 -1.07993 D385 1.00626 0.00001 -0.00023 0.00014 -0.00009 1.00617 D386 0.02572 0.00000 0.00014 0.00000 0.00015 0.02587 D387 -3.13867 -0.00000 0.00001 -0.00006 -0.00004 -3.13871 D388 -3.11000 0.00000 0.00013 -0.00002 0.00011 -3.10989 D389 0.00879 0.00000 0.00000 -0.00008 -0.00008 0.00871 D390 -0.01236 -0.00001 0.00024 -0.00018 0.00006 -0.01230 D391 -3.14130 -0.00000 0.00012 -0.00020 -0.00007 -3.14138 D392 3.12332 -0.00001 0.00025 -0.00016 0.00009 3.12341 D393 -0.00563 -0.00001 0.00014 -0.00017 -0.00004 -0.00567 D394 3.11022 0.00000 -0.00027 0.00025 -0.00002 3.11020 D395 -0.03360 -0.00000 -0.00001 -0.00019 -0.00020 -0.03379 D396 -0.00882 0.00001 -0.00014 0.00031 0.00017 -0.00865 D397 3.13056 -0.00000 0.00012 -0.00013 -0.00001 3.13055 D398 0.00499 -0.00001 0.00021 -0.00039 -0.00018 0.00481 D399 3.12733 -0.00000 0.00009 -0.00012 -0.00003 3.12730 D400 -3.13427 -0.00000 -0.00006 0.00007 0.00001 -3.13427 D401 -0.01194 0.00001 -0.00019 0.00034 0.00015 -0.01178 D402 -1.08354 0.00001 -0.00082 0.00041 -0.00041 -1.08395 D403 1.01270 0.00000 -0.00082 0.00039 -0.00043 1.01227 D404 3.10951 0.00000 -0.00081 0.00040 -0.00041 3.10909 D405 2.05534 -0.00000 -0.00050 -0.00013 -0.00063 2.05471 D406 -2.13160 -0.00000 -0.00050 -0.00015 -0.00065 -2.13226 D407 -0.03480 -0.00000 -0.00049 -0.00014 -0.00063 -0.03543 D408 -3.12873 0.00001 -0.00034 0.00035 0.00001 -3.12871 D409 0.00024 0.00001 -0.00023 0.00037 0.00014 0.00038 D410 0.03052 0.00001 -0.00023 0.00011 -0.00012 0.03040 D411 -3.12370 0.00001 -0.00011 0.00013 0.00001 -3.12369 D412 -1.84654 0.00001 0.00028 -0.00019 0.00009 -1.84645 D413 0.30718 -0.00000 0.00021 -0.00025 -0.00003 0.30715 D414 2.35325 -0.00002 0.00019 -0.00030 -0.00010 2.35314 D415 1.27274 0.00002 0.00014 0.00012 0.00026 1.27300 D416 -2.85672 0.00001 0.00007 0.00007 0.00014 -2.85658 D417 -0.81065 -0.00001 0.00005 0.00001 0.00006 -0.81059 D418 -2.20605 -0.00003 0.00065 -0.00045 0.00020 -2.20585 D419 -0.15044 -0.00000 0.00109 -0.00041 0.00067 -0.14977 D420 1.91149 -0.00001 0.00084 -0.00038 0.00046 1.91194 D421 1.92725 -0.00001 0.00068 -0.00037 0.00031 1.92756 D422 -2.30033 0.00001 0.00112 -0.00033 0.00079 -2.29954 D423 -0.23840 0.00000 0.00087 -0.00030 0.00057 -0.23783 D424 -0.09605 -0.00001 0.00076 -0.00044 0.00032 -0.09573 D425 1.95956 0.00001 0.00119 -0.00040 0.00079 1.96035 D426 -2.26170 -0.00000 0.00094 -0.00037 0.00058 -2.26112 D427 0.62998 0.00003 -0.00112 0.00121 0.00010 0.63007 D428 -2.54525 -0.00002 -0.00058 0.00084 0.00026 -2.54499 D429 -1.47312 0.00003 -0.00139 0.00131 -0.00009 -1.47321 D430 1.63484 -0.00002 -0.00086 0.00094 0.00008 1.63491 D431 2.81232 0.00002 -0.00133 0.00105 -0.00029 2.81203 D432 -0.36291 -0.00003 -0.00080 0.00068 -0.00012 -0.36303 D433 -0.61598 -0.00002 -0.00504 0.00245 -0.00260 -0.61857 D434 1.45791 -0.00001 -0.00523 0.00260 -0.00264 1.45527 D435 -2.75241 -0.00003 -0.00466 0.00223 -0.00243 -2.75485 D436 2.53682 0.00004 -0.00491 0.00229 -0.00262 2.53421 D437 -1.67248 0.00005 -0.00510 0.00244 -0.00266 -1.67513 D438 0.40039 0.00003 -0.00453 0.00207 -0.00246 0.39793 D439 -2.43864 0.00000 -0.01792 -0.00048 -0.01840 -2.45704 D440 -0.31114 0.00000 -0.01775 -0.00058 -0.01833 -0.32947 D441 1.80032 -0.00001 -0.01869 -0.00075 -0.01944 1.78088 D442 0.69706 -0.00002 -0.01787 -0.00061 -0.01847 0.67859 D443 2.82456 -0.00002 -0.01770 -0.00071 -0.01840 2.80616 D444 -1.34716 -0.00003 -0.01864 -0.00087 -0.01951 -1.36667 D445 -1.47274 -0.00002 0.00063 -0.00101 -0.00038 -1.47313 D446 0.62611 -0.00001 0.00048 -0.00081 -0.00033 0.62578 D447 2.73772 -0.00000 0.00034 -0.00087 -0.00052 2.73720 D448 1.64890 -0.00002 0.00054 -0.00020 0.00034 1.64924 D449 -2.53543 0.00000 0.00039 0.00000 0.00039 -2.53504 D450 -0.42382 0.00000 0.00026 -0.00006 0.00020 -0.42362 Item Value Threshold Converged? Maximum Force 0.000304 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.035733 0.010000 NO RMS Displacement 0.002299 0.006667 YES Predicted change in Energy=-1.699966D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 07:31:44 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.443137 6.376866 18.197966 2 1 0 21.878977 5.445568 18.192168 3 6 0 21.298336 6.939766 19.543509 4 1 0 20.232577 7.040748 19.772635 5 6 0 21.955093 5.982638 20.584995 6 1 0 23.046283 6.052768 20.480191 7 1 0 21.695352 6.357501 21.579232 8 6 0 21.520281 4.563332 20.391058 9 7 0 22.018712 3.830034 19.323748 10 6 0 21.342285 2.688963 19.370052 11 1 0 21.499719 1.872977 18.681533 12 7 0 20.439937 2.611986 20.397052 13 6 0 20.560936 3.816843 21.044199 14 1 0 19.963980 4.060963 21.908471 15 6 0 21.891972 8.346501 19.695942 16 8 0 21.633520 9.048555 20.666549 17 7 0 13.098279 3.048900 26.322585 18 1 0 13.587874 2.951273 27.205620 19 6 0 13.928348 2.849821 25.135712 20 1 0 14.236560 3.813640 24.718065 21 6 0 15.165202 2.011519 25.514027 22 1 0 14.844497 1.060663 25.952588 23 1 0 15.743078 1.777785 24.615893 24 16 0 16.293692 2.806944 26.721915 25 6 0 13.197503 2.119879 23.991271 26 8 0 13.510834 2.381784 22.826963 27 7 0 12.168582 3.576045 20.060686 28 1 0 12.896660 4.248471 20.261471 29 6 0 12.322571 2.751951 18.875338 30 1 0 11.492549 2.940103 18.186214 31 6 0 13.670718 3.028038 18.185533 32 1 0 14.489953 2.729613 18.846472 33 1 0 13.722288 2.421151 17.277926 34 16 0 13.897495 4.812103 17.783137 35 6 0 12.252880 1.241462 19.181374 36 8 0 11.760789 0.464561 18.354427 37 7 0 12.822846 0.845370 20.342167 38 1 0 13.074164 1.530918 21.056435 39 6 0 12.849766 -0.567269 20.725611 40 1 0 12.982038 -1.143021 19.805742 41 6 0 14.004109 -0.892810 21.690186 42 1 0 13.878507 -0.322298 22.613743 43 1 0 13.900901 -1.953243 21.955883 44 6 0 15.364877 -0.647905 21.115152 45 7 0 15.907966 -1.470563 20.144913 46 6 0 17.101669 -0.952211 19.920434 47 1 0 17.817861 -1.367531 19.227121 48 7 0 17.402073 0.154060 20.697428 49 6 0 16.275692 0.342827 21.446731 50 1 0 16.178045 1.157312 22.145803 51 6 0 11.467591 -0.887852 21.330705 52 8 0 11.222142 -0.839164 22.540917 53 26 0 19.020717 1.252030 20.647817 54 6 0 20.755094 -1.046707 18.813405 55 6 0 20.303472 0.025064 23.510031 56 6 0 17.264259 3.624602 22.443945 57 6 0 17.698789 2.537180 17.751155 58 7 0 20.263716 -0.184192 21.067226 59 6 0 20.908881 -1.045636 20.189300 60 6 0 21.757893 -1.986170 20.908816 61 6 0 21.617487 -1.684322 22.238716 62 6 0 20.693908 -0.565557 22.321600 63 6 0 22.261022 -2.363462 23.408126 64 6 0 22.613766 -3.039219 20.268315 65 6 0 24.045674 -2.562190 19.896569 66 6 0 25.121235 -2.800040 20.983113 67 8 0 26.245644 -2.279424 20.758160 68 8 0 24.853944 -3.511634 21.990075 69 7 0 18.816748 1.740357 22.611052 70 6 0 19.428574 1.101945 23.650406 71 6 0 19.053003 1.687882 24.917852 72 6 0 18.188487 2.718885 24.621936 73 6 0 18.050629 2.732976 23.170976 74 6 0 19.546695 1.216724 26.255465 75 6 0 17.503776 3.671478 25.557544 76 6 0 18.456325 4.491299 26.440315 77 7 0 17.733581 2.810794 20.181422 78 6 0 17.117888 3.657930 21.059227 79 6 0 16.276051 4.604565 20.357666 80 6 0 16.409856 4.316680 19.017660 81 6 0 17.319687 3.177753 18.940037 82 6 0 15.421397 5.635201 21.038160 83 6 0 15.774554 4.979309 17.829391 84 6 0 16.086448 6.478333 17.689047 85 7 0 19.178167 0.806061 18.665551 86 6 0 18.541404 1.448130 17.623252 87 6 0 18.906291 0.834713 16.354372 88 6 0 19.779471 -0.177706 16.643925 89 6 0 19.929179 -0.169347 18.099883 90 6 0 18.391158 1.267171 15.013932 91 6 0 20.466924 -1.155419 15.740120 92 6 0 19.880351 -2.595321 15.803052 93 6 0 20.970690 -3.693579 16.101334 94 8 0 21.886218 -3.349578 16.894483 95 8 0 20.765498 -4.790648 15.535874 96 1 0 17.301387 1.150530 14.939148 97 1 0 18.616552 2.322481 14.806577 98 1 0 18.839305 0.670824 14.213657 99 1 0 14.815065 5.174334 21.829837 100 1 0 16.025190 6.423200 21.509099 101 1 0 14.738749 6.116484 20.334018 102 1 0 19.646739 0.125839 26.280121 103 1 0 20.534901 1.633655 26.496577 104 1 0 18.856460 1.498269 27.055171 105 1 0 22.546856 -1.642334 24.184419 106 1 0 21.576045 -3.087254 23.875627 107 1 0 23.165105 -2.895572 23.086365 108 1 0 19.152947 -2.673100 16.622603 109 1 0 19.343707 -2.848914 14.883416 110 1 0 15.735043 7.048231 18.553767 111 1 0 17.167455 6.632241 17.599609 112 1 0 15.606599 6.888662 16.792336 113 1 0 19.055598 3.851740 27.094367 114 1 0 19.144136 5.052982 25.799167 115 1 0 17.901657 5.202439 27.063334 116 1 0 24.366037 -3.103194 18.997212 117 1 0 24.054579 -1.500827 19.624019 118 1 0 20.432771 -0.784611 14.708387 119 1 0 21.522485 -1.232592 16.022609 120 1 0 22.723757 -3.885374 20.953036 121 1 0 22.133752 -3.404695 19.352941 122 1 0 17.282443 2.921663 16.826589 123 1 0 16.704925 4.368980 22.999481 124 1 0 20.727622 -0.390760 24.416754 125 1 0 21.296868 -1.797695 18.235745 126 1 0 16.123138 4.488314 16.918669 127 1 0 16.894520 4.375115 24.985489 128 6 0 20.456942 6.585120 17.266752 129 8 0 19.628704 7.488891 17.360212 130 6 0 20.459468 5.594839 16.110918 131 1 0 21.472355 5.294844 15.823177 132 1 0 19.923532 4.688035 16.418464 133 1 0 19.943180 6.036121 15.255604 134 7 0 22.780893 8.712581 18.724741 135 1 0 22.803453 8.178381 17.867600 136 1 0 23.095053 9.672192 18.718830 137 6 0 12.051925 3.941892 26.299087 138 8 0 11.606504 4.409020 25.260262 139 6 0 11.477890 4.304540 27.662613 140 1 0 10.390769 4.376509 27.578564 141 1 0 11.736315 3.583576 28.444852 142 1 0 11.854939 5.290377 27.959261 143 7 0 12.331425 1.156269 24.357456 144 1 0 11.917920 0.516066 23.670069 145 1 0 12.111997 1.033467 25.334855 146 6 0 10.964358 3.672296 20.703291 147 8 0 10.009218 2.964603 20.394153 148 6 0 10.909241 4.689871 21.830272 149 1 0 11.286807 4.254751 22.761514 150 1 0 11.508457 5.581226 21.612075 151 1 0 9.867989 4.981516 21.983968 152 7 0 10.525335 -1.199254 20.401179 153 1 0 10.719738 -0.897999 19.445172 154 1 0 9.563522 -1.155975 20.716085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243431 0.0160352 0.0153294 Leave Link 202 at Tue Apr 1 07:31:44 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18657.8996758431 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 07:31:44 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74639 LenP2D= 215317. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1281 1289 1297 1303 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 07:31:48 2025, MaxMem= 4026531840 cpu: 62.3 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 07:31:48 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000399 -0.000281 -0.000563 Rot= 1.000000 0.000001 0.000008 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92693249454 Leave Link 401 at Tue Apr 1 07:31:58 2025, MaxMem= 4026531840 cpu: 186.9 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80096674234 DIIS: error= 5.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80096674234 IErMin= 1 ErrMin= 5.39D-04 ErrMax= 5.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 3.96D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=2.07D-03 OVMax= 1.99D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.40D-06 CP: 1.00D+00 E= -4819.80104985004 Delta-E= -0.000083107701 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80104985004 IErMin= 2 ErrMin= 5.27D-05 ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-07 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.859D-01 0.109D+01 Coeff: -0.859D-01 0.109D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=9.57D-04 DE=-8.31D-05 OVMax= 4.28D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.19D-06 CP: 1.00D+00 1.08D+00 E= -4819.80103563111 Delta-E= 0.000014218935 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80104985004 IErMin= 2 ErrMin= 5.27D-05 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 5.24D-07 IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01 Coeff-Com: -0.824D-01 0.101D+01 0.771D-01 Coeff-En: 0.000D+00 0.940D+00 0.596D-01 Coeff: -0.376D-01 0.970D+00 0.676D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=1.40D-03 DE= 1.42D-05 OVMax= 3.89D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 1.10D+00 -3.18D-02 E= -4819.80104698196 Delta-E= -0.000011350850 Rises=F Damp=F DIIS: error= 8.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80104985004 IErMin= 2 ErrMin= 5.27D-05 ErrMax= 8.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-06 BMatP= 5.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-01 0.794D+00 0.115D+00 0.158D+00 Coeff: -0.680D-01 0.794D+00 0.115D+00 0.158D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=6.29D-04 DE=-1.14D-05 OVMax= 3.45D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.11D+00 -1.14D-01 -6.29D-01 E= -4819.80104784836 Delta-E= -0.000000866399 Rises=F Damp=F DIIS: error= 5.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80104985004 IErMin= 2 ErrMin= 5.27D-05 ErrMax= 5.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 5.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01 0.536D+00 0.123D+00 0.217D+00 0.171D+00 Coeff: -0.477D-01 0.536D+00 0.123D+00 0.217D+00 0.171D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=5.20D-04 DE=-8.66D-07 OVMax= 2.81D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.07D-07 CP: 1.00D+00 1.11D+00 -2.50D-02 5.51D-01 4.02D-02 E= -4819.80105001931 Delta-E= -0.000002170957 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4819.80105001931 IErMin= 6 ErrMin= 3.34D-05 ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-07 BMatP= 5.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-01 0.285D+00 0.117D+00 0.156D+00 0.210D+00 0.258D+00 Coeff: -0.264D-01 0.285D+00 0.117D+00 0.156D+00 0.210D+00 0.258D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.66D-04 DE=-2.17D-06 OVMax= 1.63D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.16D-07 CP: 1.00D+00 1.11D+00 1.82D-01 6.70D-02 2.97D-01 CP: 3.34D-01 E= -4819.80105074898 Delta-E= -0.000000729666 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80105074898 IErMin= 7 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 5.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-02 0.955D-01 0.621D-01 0.100D+00 0.149D+00 0.272D+00 Coeff-Com: 0.331D+00 Coeff: -0.961D-02 0.955D-01 0.621D-01 0.100D+00 0.149D+00 0.272D+00 Coeff: 0.331D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=7.38D-05 DE=-7.30D-07 OVMax= 4.82D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.11D+00 7.49D-02 1.87D-01 2.97D-01 CP: 4.96D-01 4.94D-01 E= -4819.80105093668 Delta-E= -0.000000187702 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80105093668 IErMin= 8 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-09 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02 0.143D-01 0.286D-01 0.387D-01 0.608D-01 0.140D+00 Coeff-Com: 0.225D+00 0.494D+00 Coeff: -0.188D-02 0.143D-01 0.286D-01 0.387D-01 0.608D-01 0.140D+00 Coeff: 0.225D+00 0.494D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.47D-05 DE=-1.88D-07 OVMax= 7.41D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.00D-08 CP: 1.00D+00 1.11D+00 8.68D-02 1.92D-01 2.92D-01 CP: 5.55D-01 6.39D-01 8.40D-01 E= -4819.80105094252 Delta-E= -0.000000005843 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80105094252 IErMin= 9 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 6.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.624D-02 0.140D-01 0.120D-01 0.192D-01 0.587D-01 Coeff-Com: 0.119D+00 0.407D+00 0.376D+00 Coeff: 0.251D-03-0.624D-02 0.140D-01 0.120D-01 0.192D-01 0.587D-01 Coeff: 0.119D+00 0.407D+00 0.376D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=7.22D-06 DE=-5.84D-09 OVMax= 2.97D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.47D-08 CP: 1.00D+00 1.11D+00 8.70D-02 1.86D-01 3.02D-01 CP: 5.70D-01 6.64D-01 1.07D+00 8.67D-01 E= -4819.80105094569 Delta-E= -0.000000003165 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80105094569 IErMin=10 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-10 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-03-0.831D-02 0.742D-02 0.128D-02-0.555D-03 0.148D-01 Coeff-Com: 0.467D-01 0.228D+00 0.280D+00 0.430D+00 Coeff: 0.621D-03-0.831D-02 0.742D-02 0.128D-02-0.555D-03 0.148D-01 Coeff: 0.467D-01 0.228D+00 0.280D+00 0.430D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=6.89D-06 DE=-3.17D-09 OVMax= 3.26D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.11D+00 8.84D-02 1.89D-01 3.02D-01 CP: 5.89D-01 7.13D-01 1.19D+00 1.15D+00 9.59D-01 E= -4819.80105094585 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 8.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80105094585 IErMin=11 ErrMin= 8.49D-07 ErrMax= 8.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-10 BMatP= 9.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.353D-02 0.357D-02-0.338D-02-0.952D-02-0.107D-01 Coeff-Com: -0.903D-02 0.307D-01 0.324D-01 0.312D+00 0.657D+00 Coeff: 0.331D-03-0.353D-02 0.357D-02-0.338D-02-0.952D-02-0.107D-01 Coeff: -0.903D-02 0.307D-01 0.324D-01 0.312D+00 0.657D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=9.13D-06 DE=-1.60D-10 OVMax= 4.35D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.33D-09 CP: 1.00D+00 1.11D+00 9.04D-02 1.88D-01 3.03D-01 CP: 6.16D-01 7.65D-01 1.37D+00 1.40D+00 1.41D+00 CP: 1.05D+00 E= -4819.80105094582 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4819.80105094585 IErMin=12 ErrMin= 6.96D-07 ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 5.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.225D-02 0.400D-03-0.390D-02-0.111D-01-0.219D-01 Coeff-Com: -0.417D-01-0.117D+00-0.181D+00 0.148D-01 0.660D+00 0.700D+00 Coeff: -0.104D-03 0.225D-02 0.400D-03-0.390D-02-0.111D-01-0.219D-01 Coeff: -0.417D-01-0.117D+00-0.181D+00 0.148D-01 0.660D+00 0.700D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=1.05D-05 DE= 2.55D-11 OVMax= 4.90D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.05D-09 CP: 1.00D+00 1.11D+00 9.05D-02 1.90D-01 3.05D-01 CP: 6.47D-01 8.24D-01 1.59D+00 1.71D+00 1.85D+00 CP: 1.62D+00 1.01D+00 E= -4819.80105094687 Delta-E= -0.000000001048 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80105094687 IErMin=13 ErrMin= 3.01D-07 ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-03 0.398D-02-0.228D-03-0.217D-02-0.640D-02-0.158D-01 Coeff-Com: -0.340D-01-0.121D+00-0.188D+00-0.139D+00 0.335D+00 0.613D+00 Coeff-Com: 0.554D+00 Coeff: -0.269D-03 0.398D-02-0.228D-03-0.217D-02-0.640D-02-0.158D-01 Coeff: -0.340D-01-0.121D+00-0.188D+00-0.139D+00 0.335D+00 0.613D+00 Coeff: 0.554D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=6.83D-06 DE=-1.05D-09 OVMax= 3.27D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 5.04D-09 CP: 1.00D+00 1.11D+00 9.22D-02 1.89D-01 3.07D-01 CP: 6.65D-01 8.65D-01 1.72D+00 1.92D+00 2.16D+00 CP: 1.93D+00 1.51D+00 7.84D-01 E= -4819.80105094784 Delta-E= -0.000000000971 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80105094784 IErMin=14 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-12 BMatP= 9.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03 0.272D-02-0.891D-04-0.838D-03-0.279D-02-0.759D-02 Coeff-Com: -0.180D-01-0.704D-01-0.109D+00-0.122D+00 0.139D+00 0.314D+00 Coeff-Com: 0.476D+00 0.399D+00 Coeff: -0.195D-03 0.272D-02-0.891D-04-0.838D-03-0.279D-02-0.759D-02 Coeff: -0.180D-01-0.704D-01-0.109D+00-0.122D+00 0.139D+00 0.314D+00 Coeff: 0.476D+00 0.399D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.76D-09 MaxDP=1.69D-06 DE=-9.71D-10 OVMax= 8.00D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.37D-09 CP: 1.00D+00 1.11D+00 9.25D-02 1.90D-01 3.07D-01 CP: 6.70D-01 8.75D-01 1.76D+00 1.97D+00 2.25D+00 CP: 2.02D+00 1.60D+00 1.16D+00 8.23D-01 E= -4819.80105094818 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80105094818 IErMin=15 ErrMin= 3.07D-08 ErrMax= 3.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 8.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-04 0.626D-03-0.970D-04 0.354D-04 0.331D-03 0.977D-05 Coeff-Com: -0.162D-02-0.105D-01-0.110D-01-0.540D-01-0.823D-02-0.112D-01 Coeff-Com: 0.156D+00 0.283D+00 0.656D+00 Coeff: -0.502D-04 0.626D-03-0.970D-04 0.354D-04 0.331D-03 0.977D-05 Coeff: -0.162D-02-0.105D-01-0.110D-01-0.540D-01-0.823D-02-0.112D-01 Coeff: 0.156D+00 0.283D+00 0.656D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.16D-09 MaxDP=1.18D-06 DE=-3.42D-10 OVMax= 5.14D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.34D-09 CP: 1.00D+00 1.11D+00 9.24D-02 1.90D-01 3.08D-01 CP: 6.73D-01 8.82D-01 1.78D+00 2.01D+00 2.31D+00 CP: 2.09D+00 1.75D+00 1.41D+00 1.22D+00 1.19D+00 E= -4819.80105094738 Delta-E= 0.000000000800 Rises=F Damp=F DIIS: error= 3.46D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4819.80105094818 IErMin=15 ErrMin= 3.07D-08 ErrMax= 3.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-13 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-04-0.420D-03-0.246D-04 0.151D-03 0.112D-02 0.256D-02 Coeff-Com: 0.446D-02 0.141D-01 0.293D-01-0.586D-02-0.368D-01-0.108D+00 Coeff-Com: -0.401D-01 0.690D-01 0.492D+00 0.578D+00 Coeff: 0.266D-04-0.420D-03-0.246D-04 0.151D-03 0.112D-02 0.256D-02 Coeff: 0.446D-02 0.141D-01 0.293D-01-0.586D-02-0.368D-01-0.108D+00 Coeff: -0.401D-01 0.690D-01 0.492D+00 0.578D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.49D-09 MaxDP=7.10D-07 DE= 8.00D-10 OVMax= 1.98D-06 SCF Done: E(RB3LYP) = -4819.80105095 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0168 KE= 4.740365892018D+03 PE=-4.868400558626D+04 EE= 2.046593896745D+04 Leave Link 502 at Tue Apr 1 07:37:57 2025, MaxMem= 4026531840 cpu: 6440.1 elap: 358.6 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 07:37:57 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74639 LenP2D= 215317. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 07:37:58 2025, MaxMem= 4026531840 cpu: 13.3 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 07:37:58 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 07:39:16 2025, MaxMem= 4026531840 cpu: 1407.3 elap: 78.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61792228D+01 1.78886801D+00-7.27862475D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000103573 0.000036105 0.000043039 2 1 0.000002649 -0.000044580 0.000001032 3 6 -0.000049277 -0.000011961 -0.000078822 4 1 0.000006200 0.000014565 0.000009012 5 6 0.000065259 -0.000041076 0.000053682 6 1 -0.000017543 0.000007760 0.000004424 7 1 -0.000014961 -0.000013836 0.000003963 8 6 -0.000046224 0.000021112 -0.000025103 9 7 0.000018416 -0.000035818 0.000023709 10 6 -0.000053352 0.000067287 -0.000079240 11 1 0.000003890 -0.000011734 0.000012212 12 7 0.000087298 -0.000033225 0.000120778 13 6 0.000009471 -0.000030445 -0.000000204 14 1 -0.000028179 0.000016730 -0.000021930 15 6 -0.000064455 0.000020664 0.000094333 16 8 0.000031531 -0.000008638 -0.000044333 17 7 0.000048613 0.000018625 0.000031353 18 1 -0.000014409 0.000002571 -0.000010059 19 6 -0.000025071 -0.000021324 -0.000055114 20 1 0.000006101 -0.000000357 -0.000002523 21 6 0.000052158 -0.000003763 0.000026910 22 1 -0.000007695 -0.000006018 -0.000019436 23 1 0.000008409 -0.000002310 -0.000000347 24 16 -0.000050013 0.000012358 0.000010347 25 6 0.000037636 0.000004975 0.000008362 26 8 -0.000021405 -0.000003683 -0.000000899 27 7 0.000041483 0.000034798 -0.000073444 28 1 -0.000005647 -0.000039128 0.000022659 29 6 -0.000082030 -0.000017898 0.000081531 30 1 -0.000000701 0.000001357 0.000013103 31 6 0.000007958 -0.000004943 -0.000030417 32 1 0.000001599 0.000011035 -0.000009467 33 1 -0.000007201 -0.000003897 0.000005343 34 16 -0.000000275 -0.000007835 0.000001736 35 6 0.000168229 0.000087346 0.000065840 36 8 -0.000050589 -0.000036532 -0.000047285 37 7 -0.000078907 0.000036984 0.000003086 38 1 0.000018891 0.000014756 -0.000026343 39 6 0.000012809 -0.000066158 0.000036262 40 1 0.000015484 -0.000016910 -0.000010111 41 6 -0.000011880 0.000018275 -0.000018397 42 1 0.000015542 -0.000018720 -0.000011655 43 1 -0.000010881 -0.000005964 0.000009765 44 6 0.000037339 -0.000016272 -0.000007900 45 7 -0.000015224 0.000015330 -0.000010184 46 6 -0.000008304 0.000028692 0.000036596 47 1 0.000001687 -0.000006423 -0.000002842 48 7 0.000052295 -0.000034593 -0.000117592 49 6 -0.000067681 0.000022285 0.000046505 50 1 0.000000647 0.000008153 -0.000005195 51 6 -0.000022322 0.000017795 0.000020040 52 8 0.000021063 0.000037346 0.000010882 53 26 -0.000010965 -0.000051823 0.000066293 54 6 -0.000019653 -0.000018311 -0.000042546 55 6 0.000003573 -0.000017305 -0.000034391 56 6 0.000013289 -0.000009660 0.000035407 57 6 -0.000012435 0.000023077 0.000031071 58 7 -0.000000218 0.000004222 -0.000066369 59 6 -0.000000263 0.000038274 0.000074191 60 6 -0.000018650 0.000031146 -0.000053703 61 6 -0.000012332 -0.000007289 0.000038442 62 6 -0.000007973 -0.000006256 0.000066095 63 6 -0.000024581 -0.000011067 -0.000004503 64 6 -0.000056572 -0.000106430 0.000003062 65 6 0.000024235 -0.000004263 0.000035063 66 6 0.000054170 0.000105330 -0.000065104 67 8 -0.000074488 -0.000052207 0.000000864 68 8 0.000012889 -0.000048020 0.000079604 69 7 0.000039514 -0.000003618 -0.000026116 70 6 0.000022376 0.000053163 -0.000002835 71 6 -0.000012279 0.000004013 -0.000000451 72 6 0.000000163 -0.000019002 0.000009454 73 6 -0.000030491 0.000013897 -0.000006334 74 6 -0.000003124 -0.000006962 -0.000000959 75 6 -0.000009283 -0.000001689 -0.000022088 76 6 0.000003690 0.000011335 -0.000003514 77 7 -0.000045358 0.000067168 0.000076454 78 6 -0.000028872 0.000000010 -0.000050022 79 6 0.000019724 -0.000013353 0.000001540 80 6 -0.000003761 0.000003295 -0.000011745 81 6 0.000046148 -0.000003962 -0.000061771 82 6 0.000002899 -0.000010963 0.000018383 83 6 -0.000012507 0.000006280 0.000003744 84 6 0.000017666 -0.000017644 0.000020537 85 7 -0.000017802 0.000003796 -0.000025518 86 6 0.000013821 0.000008890 0.000062981 87 6 0.000037157 -0.000021881 -0.000098566 88 6 0.000024807 -0.000020385 0.000153880 89 6 -0.000022521 -0.000004299 -0.000074773 90 6 -0.000019097 0.000010186 0.000025201 91 6 -0.000003163 0.000012143 -0.000040621 92 6 -0.000018005 -0.000090548 0.000015375 93 6 -0.000034722 0.000075412 -0.000131970 94 8 0.000057095 -0.000009392 0.000085244 95 8 -0.000016494 -0.000014076 0.000026754 96 1 0.000000322 -0.000001404 0.000005711 97 1 0.000002869 0.000001296 -0.000006690 98 1 0.000000200 0.000005420 -0.000008415 99 1 0.000011746 0.000003069 0.000006302 100 1 0.000000172 0.000019047 -0.000009043 101 1 -0.000004148 0.000000418 -0.000010319 102 1 -0.000001306 -0.000000465 0.000000779 103 1 0.000004192 -0.000002011 -0.000002531 104 1 0.000005666 0.000000313 -0.000000426 105 1 0.000000988 0.000016491 0.000016247 106 1 0.000022076 0.000014654 -0.000006176 107 1 0.000002424 -0.000021567 -0.000006716 108 1 0.000014963 0.000018150 -0.000009501 109 1 -0.000003281 -0.000004420 0.000000864 110 1 -0.000010987 -0.000000477 0.000003473 111 1 -0.000007631 0.000009989 -0.000014015 112 1 0.000000514 -0.000004825 -0.000003114 113 1 0.000001506 -0.000000061 -0.000000538 114 1 0.000000389 -0.000000445 0.000001258 115 1 0.000000701 0.000001640 0.000001323 116 1 -0.000001483 0.000031403 -0.000017079 117 1 0.000025762 -0.000002818 -0.000028947 118 1 -0.000010713 0.000002821 0.000011359 119 1 0.000012302 0.000001626 0.000011426 120 1 0.000025223 0.000033617 -0.000009505 121 1 -0.000000347 0.000026981 -0.000005894 122 1 -0.000005593 0.000003331 -0.000001061 123 1 -0.000007702 -0.000010695 -0.000001146 124 1 0.000006402 0.000000297 0.000000636 125 1 0.000019431 -0.000010407 -0.000025030 126 1 0.000010470 -0.000000754 -0.000004813 127 1 0.000004053 -0.000002941 0.000014535 128 6 -0.000049603 0.000193856 -0.000177457 129 8 0.000011132 -0.000112861 0.000059224 130 6 0.000034769 -0.000019100 0.000057309 131 1 -0.000011101 -0.000015079 0.000017785 132 1 -0.000026622 -0.000014421 -0.000018319 133 1 -0.000010144 0.000006428 0.000012847 134 7 0.000060768 -0.000006003 -0.000039671 135 1 -0.000016057 0.000001304 0.000005716 136 1 -0.000018954 -0.000000341 0.000002124 137 6 -0.000059531 -0.000040226 -0.000036648 138 8 0.000009782 -0.000002403 0.000008848 139 6 -0.000015033 0.000035799 0.000008867 140 1 0.000019501 0.000000658 -0.000003756 141 1 -0.000004898 -0.000007940 0.000005309 142 1 0.000008321 -0.000006308 0.000015380 143 7 0.000025140 -0.000019122 -0.000058800 144 1 -0.000020198 -0.000010083 0.000067527 145 1 -0.000027341 -0.000011006 -0.000010137 146 6 -0.000024386 0.000052818 -0.000040995 147 8 0.000001951 -0.000041727 0.000014255 148 6 0.000039807 0.000036735 0.000014877 149 1 -0.000040368 -0.000002781 -0.000000963 150 1 -0.000000274 -0.000015301 -0.000003185 151 1 0.000005110 -0.000015971 0.000013527 152 7 -0.000029416 -0.000023215 0.000013832 153 1 0.000017559 -0.000006752 -0.000042124 154 1 0.000001292 0.000001680 0.000018271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193856 RMS 0.000036054 Leave Link 716 at Tue Apr 1 07:39:16 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248853 RMS 0.000030749 Search for a local minimum. Step number 51 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30749D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 DE= -1.80D-06 DEPred=-1.70D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 1.1382D+00 1.4258D-01 Trust test= 1.06D+00 RLast= 4.75D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 -1 ITU= 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00010 0.00056 0.00067 0.00122 0.00212 Eigenvalues --- 0.00251 0.00266 0.00279 0.00327 0.00345 Eigenvalues --- 0.00363 0.00436 0.00471 0.00491 0.00505 Eigenvalues --- 0.00559 0.00585 0.00624 0.00696 0.00723 Eigenvalues --- 0.00756 0.00775 0.00781 0.00798 0.00827 Eigenvalues --- 0.00931 0.00963 0.00997 0.01013 0.01115 Eigenvalues --- 0.01144 0.01272 0.01290 0.01315 0.01335 Eigenvalues --- 0.01352 0.01366 0.01398 0.01409 0.01428 Eigenvalues --- 0.01442 0.01484 0.01497 0.01513 0.01554 Eigenvalues --- 0.01561 0.01580 0.01611 0.01664 0.01699 Eigenvalues --- 0.01715 0.01765 0.01798 0.01845 0.01857 Eigenvalues --- 0.01896 0.01899 0.01908 0.01933 0.01941 Eigenvalues --- 0.01950 0.01966 0.01992 0.02004 0.02017 Eigenvalues --- 0.02039 0.02066 0.02068 0.02087 0.02103 Eigenvalues --- 0.02113 0.02143 0.02155 0.02173 0.02175 Eigenvalues --- 0.02197 0.02209 0.02215 0.02239 0.02322 Eigenvalues --- 0.02343 0.02401 0.02454 0.02500 0.02575 Eigenvalues --- 0.02680 0.02708 0.02784 0.02940 0.03030 Eigenvalues --- 0.03153 0.03179 0.03197 0.03368 0.03559 Eigenvalues --- 0.03653 0.03886 0.03929 0.03957 0.04177 Eigenvalues --- 0.04213 0.04414 0.04481 0.04599 0.04647 Eigenvalues --- 0.04773 0.04788 0.04850 0.04980 0.05006 Eigenvalues --- 0.05073 0.05183 0.05206 0.05355 0.05365 Eigenvalues --- 0.05419 0.05422 0.05440 0.05462 0.05530 Eigenvalues --- 0.05617 0.05645 0.05655 0.05749 0.05769 Eigenvalues --- 0.05868 0.05968 0.06009 0.06075 0.06198 Eigenvalues --- 0.06292 0.06436 0.06680 0.06760 0.06910 Eigenvalues --- 0.06944 0.06973 0.06987 0.07083 0.07092 Eigenvalues --- 0.07112 0.07183 0.07195 0.07203 0.07213 Eigenvalues --- 0.07258 0.07324 0.07376 0.07413 0.07482 Eigenvalues --- 0.07627 0.07719 0.08020 0.08584 0.09225 Eigenvalues --- 0.09261 0.09513 0.09544 0.09625 0.09670 Eigenvalues --- 0.09768 0.10098 0.10614 0.11118 0.11268 Eigenvalues --- 0.11529 0.11732 0.12113 0.12404 0.12975 Eigenvalues --- 0.13037 0.13085 0.13290 0.13339 0.13481 Eigenvalues --- 0.13999 0.14196 0.14438 0.14491 0.15302 Eigenvalues --- 0.15562 0.15716 0.15750 0.15865 0.15873 Eigenvalues --- 0.15902 0.15951 0.15959 0.15967 0.15975 Eigenvalues --- 0.15984 0.15990 0.15995 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16003 0.16004 0.16008 0.16010 0.16012 Eigenvalues --- 0.16016 0.16020 0.16023 0.16030 0.16036 Eigenvalues --- 0.16045 0.16061 0.16086 0.16106 0.16150 Eigenvalues --- 0.16193 0.16233 0.16332 0.16521 0.16769 Eigenvalues --- 0.17147 0.17220 0.17552 0.17766 0.18220 Eigenvalues --- 0.18347 0.18872 0.19013 0.19238 0.19419 Eigenvalues --- 0.19604 0.20069 0.20197 0.20261 0.20797 Eigenvalues --- 0.20949 0.21093 0.21338 0.21689 0.21873 Eigenvalues --- 0.22085 0.22409 0.22449 0.22794 0.22821 Eigenvalues --- 0.23034 0.23184 0.23288 0.23323 0.23495 Eigenvalues --- 0.23697 0.23744 0.23788 0.23815 0.23859 Eigenvalues --- 0.23905 0.23941 0.24130 0.24205 0.24458 Eigenvalues --- 0.24560 0.24574 0.24662 0.24781 0.24808 Eigenvalues --- 0.24827 0.24904 0.24916 0.24929 0.24939 Eigenvalues --- 0.24976 0.24983 0.24992 0.24997 0.25007 Eigenvalues --- 0.25019 0.25030 0.25067 0.25084 0.25109 Eigenvalues --- 0.25119 0.25181 0.25452 0.25522 0.25700 Eigenvalues --- 0.25940 0.26293 0.26438 0.26579 0.26767 Eigenvalues --- 0.26999 0.27649 0.27899 0.27934 0.28383 Eigenvalues --- 0.28496 0.28678 0.28788 0.28880 0.29156 Eigenvalues --- 0.29711 0.30036 0.30317 0.30576 0.30608 Eigenvalues --- 0.31003 0.31400 0.31436 0.31770 0.32300 Eigenvalues --- 0.32345 0.32449 0.32498 0.32555 0.32764 Eigenvalues --- 0.32960 0.32991 0.33135 0.33387 0.33800 Eigenvalues --- 0.33876 0.33907 0.33913 0.33928 0.33936 Eigenvalues --- 0.33948 0.33981 0.33988 0.34001 0.34033 Eigenvalues --- 0.34062 0.34069 0.34123 0.34141 0.34147 Eigenvalues --- 0.34180 0.34191 0.34193 0.34200 0.34210 Eigenvalues --- 0.34224 0.34232 0.34272 0.34283 0.34291 Eigenvalues --- 0.34319 0.34325 0.34334 0.34369 0.34379 Eigenvalues --- 0.34400 0.34414 0.34436 0.34446 0.34457 Eigenvalues --- 0.34466 0.34472 0.34482 0.34499 0.34508 Eigenvalues --- 0.34515 0.34519 0.34538 0.34555 0.34588 Eigenvalues --- 0.34624 0.34634 0.34665 0.34758 0.34912 Eigenvalues --- 0.35078 0.35516 0.35640 0.35683 0.35740 Eigenvalues --- 0.35766 0.36066 0.36117 0.36128 0.36276 Eigenvalues --- 0.36364 0.36510 0.36720 0.37485 0.37719 Eigenvalues --- 0.38668 0.38778 0.38850 0.39573 0.39750 Eigenvalues --- 0.39898 0.40684 0.41792 0.41986 0.42461 Eigenvalues --- 0.42949 0.43210 0.43754 0.44682 0.44845 Eigenvalues --- 0.45094 0.45188 0.45281 0.45352 0.45457 Eigenvalues --- 0.45632 0.45758 0.45946 0.46019 0.46059 Eigenvalues --- 0.46174 0.46616 0.47095 0.47463 0.47792 Eigenvalues --- 0.47941 0.48498 0.48677 0.48940 0.49029 Eigenvalues --- 0.49224 0.50216 0.50591 0.50680 0.50933 Eigenvalues --- 0.51518 0.51568 0.52274 0.52565 0.53309 Eigenvalues --- 0.53696 0.54286 0.56887 0.57823 0.61355 Eigenvalues --- 0.61713 0.62406 0.77059 0.79263 0.81087 Eigenvalues --- 0.81814 0.90779 0.90808 0.91696 0.92133 Eigenvalues --- 0.93083 0.93500 0.93717 1.01455 1.52073 Eigenvalues --- 4.14839 Eigenvalue 1 is 9.85D-05 Eigenvector: D441 D439 D440 D444 D442 1 -0.42528 -0.40914 -0.40563 -0.39745 -0.38131 D443 D445 D446 D448 D447 1 -0.37780 0.06680 0.06506 0.06366 0.06266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.91869971D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.80D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3871886097D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.73D-08 Info= 0 Equed=N FErr= 3.82D-09 BErr= 1.03D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 6.17D-08 Info= 0 Equed=N FErr= 1.95D-09 BErr= 1.18D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.65D-07 Info= 0 Equed=N FErr= 2.22D-10 BErr= 7.24D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.54D-06 Info= 0 Equed=N FErr= 1.16D-11 BErr= 9.62D-17 RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59935 -0.18346 -0.17161 0.02590 -1.11285 RFO-DIIS coefs: 0.60016 0.24250 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00342919 RMS(Int)= 0.00003518 Iteration 2 RMS(Cart)= 0.00003675 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000038 ITry= 1 IFail=0 DXMaxC= 4.65D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94312 0.00004 -0.00007 0.00007 -0.00000 1.94312 R2 2.76979 -0.00000 -0.00012 0.00003 -0.00009 2.76970 R3 2.59320 0.00008 0.00006 0.00013 0.00019 2.59340 R4 2.06883 -0.00000 -0.00001 0.00001 -0.00001 2.06882 R5 2.94707 0.00006 0.00008 0.00013 0.00021 2.94728 R6 2.89969 0.00000 0.00011 -0.00001 0.00010 2.89980 R7 2.07577 -0.00002 0.00005 -0.00005 -0.00000 2.07577 R8 2.06707 0.00000 -0.00002 0.00001 -0.00002 2.06705 R9 2.82898 0.00000 -0.00001 -0.00000 -0.00002 2.82896 R10 2.62210 -0.00000 -0.00015 0.00004 -0.00011 2.62199 R11 2.60767 0.00002 0.00007 -0.00001 0.00006 2.60773 R12 2.50824 -0.00003 0.00004 -0.00002 0.00002 2.50826 R13 2.03940 0.00000 -0.00002 0.00001 -0.00001 2.03938 R14 2.58754 0.00001 0.00002 -0.00001 0.00002 2.58755 R15 2.59459 -0.00002 -0.00005 -0.00001 -0.00006 2.59453 R16 3.74459 0.00001 0.00023 -0.00005 0.00017 3.74476 R17 2.03785 0.00000 -0.00001 0.00001 -0.00000 2.03785 R18 2.31579 -0.00005 -0.00000 -0.00001 -0.00002 2.31577 R19 2.58238 0.00004 -0.00014 0.00004 -0.00010 2.58228 R20 1.91692 -0.00002 0.00009 -0.00003 0.00006 1.91698 R21 2.76270 0.00002 0.00001 0.00005 0.00006 2.76276 R22 2.59990 0.00002 0.00019 0.00004 0.00023 2.60013 R23 2.06869 0.00000 0.00002 -0.00000 0.00002 2.06870 R24 2.91268 0.00000 0.00009 -0.00001 0.00009 2.91277 R25 2.91330 0.00002 0.00009 -0.00015 -0.00006 2.91324 R26 2.06950 -0.00000 0.00001 0.00000 0.00001 2.06951 R27 2.06596 0.00001 -0.00002 0.00001 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-0.00037 0.00015 -0.00022 0.01647 D358 -3.13574 -0.00003 0.00031 -0.00012 0.00019 -3.13555 D359 -3.09049 -0.00001 -0.00036 -0.00008 -0.00043 -3.09092 D360 0.04026 -0.00001 0.00032 -0.00034 -0.00002 0.04024 D361 -0.86990 0.00002 0.00219 0.00086 0.00305 -0.86685 D362 1.21534 0.00003 0.00227 0.00092 0.00319 1.21853 D363 -2.96171 0.00002 0.00206 0.00090 0.00296 -2.95875 D364 2.23180 -0.00000 0.00216 0.00112 0.00329 2.23509 D365 -1.96616 0.00001 0.00225 0.00119 0.00343 -1.96272 D366 0.13998 -0.00000 0.00204 0.00116 0.00320 0.14318 D367 3.10837 0.00001 0.00006 -0.00007 -0.00001 3.10836 D368 -0.01744 0.00000 0.00022 -0.00008 0.00014 -0.01730 D369 -0.02309 0.00002 -0.00057 0.00018 -0.00039 -0.02348 D370 3.13429 0.00001 -0.00041 0.00017 -0.00025 3.13404 D371 -1.11635 0.00008 -0.00089 0.00034 -0.00055 -1.11690 D372 1.03056 0.00003 -0.00110 0.00036 -0.00074 1.02982 D373 3.13033 0.00005 -0.00109 0.00031 -0.00078 3.12956 D374 2.01261 0.00007 -0.00010 0.00003 -0.00007 2.01254 D375 -2.12367 0.00003 -0.00032 0.00005 -0.00026 -2.12393 D376 -0.02389 0.00004 -0.00030 0.00000 -0.00030 -0.02419 D377 1.15378 -0.00004 -0.00002 -0.00023 -0.00025 1.15353 D378 -3.03476 -0.00002 -0.00010 -0.00010 -0.00021 -3.03497 D379 -0.94866 -0.00003 -0.00005 -0.00015 -0.00021 -0.94887 D380 -1.05796 0.00002 -0.00004 -0.00021 -0.00025 -1.05820 D381 1.03669 0.00003 -0.00012 -0.00008 -0.00020 1.03649 D382 3.12279 0.00002 -0.00007 -0.00013 -0.00021 3.12258 D383 3.10861 0.00000 -0.00000 -0.00017 -0.00018 3.10843 D384 -1.07993 0.00002 -0.00008 -0.00005 -0.00013 -1.08006 D385 1.00617 0.00001 -0.00003 -0.00010 -0.00014 1.00603 D386 0.02587 0.00000 0.00040 -0.00008 0.00032 0.02619 D387 -3.13871 0.00000 0.00004 0.00004 0.00008 -3.13863 D388 -3.10989 0.00001 0.00023 -0.00006 0.00017 -3.10972 D389 0.00871 0.00000 -0.00013 0.00006 -0.00007 0.00864 D390 -0.01230 -0.00000 0.00027 -0.00021 0.00006 -0.01224 D391 -3.14138 -0.00000 -0.00001 -0.00009 -0.00010 -3.14148 D392 3.12341 -0.00001 0.00045 -0.00023 0.00022 3.12363 D393 -0.00567 -0.00000 0.00017 -0.00012 0.00005 -0.00562 D394 3.11020 -0.00000 -0.00031 0.00014 -0.00017 3.11003 D395 -0.03379 -0.00001 -0.00032 -0.00002 -0.00034 -0.03413 D396 -0.00865 -0.00000 0.00004 0.00002 0.00007 -0.00858 D397 3.13055 -0.00000 0.00004 -0.00014 -0.00010 3.13044 D398 0.00481 0.00000 0.00006 -0.00009 -0.00003 0.00478 D399 3.12730 0.00001 0.00018 -0.00001 0.00017 3.12747 D400 -3.13427 0.00000 0.00006 0.00008 0.00015 -3.13412 D401 -0.01178 0.00001 0.00018 0.00016 0.00035 -0.01143 D402 -1.08395 0.00000 -0.00103 0.00033 -0.00069 -1.08464 D403 1.01227 0.00000 -0.00107 0.00034 -0.00073 1.01154 D404 3.10909 0.00000 -0.00103 0.00033 -0.00071 3.10838 D405 2.05471 0.00000 -0.00104 0.00013 -0.00090 2.05381 D406 -2.13226 -0.00000 -0.00108 0.00014 -0.00094 -2.13320 D407 -0.03543 -0.00000 -0.00104 0.00012 -0.00092 -0.03635 D408 -3.12871 0.00001 -0.00043 0.00025 -0.00018 -3.12889 D409 0.00038 0.00000 -0.00014 0.00013 -0.00001 0.00037 D410 0.03040 0.00000 -0.00053 0.00018 -0.00036 0.03004 D411 -3.12369 -0.00000 -0.00025 0.00006 -0.00019 -3.12388 D412 -1.84645 -0.00001 -0.00054 -0.00011 -0.00064 -1.84710 D413 0.30715 -0.00000 -0.00065 -0.00005 -0.00070 0.30646 D414 2.35314 -0.00001 -0.00079 -0.00000 -0.00079 2.35235 D415 1.27300 -0.00001 -0.00040 -0.00001 -0.00041 1.27259 D416 -2.85658 0.00000 -0.00051 0.00005 -0.00046 -2.85704 D417 -0.81059 -0.00000 -0.00065 0.00009 -0.00056 -0.81115 D418 -2.20585 -0.00000 0.00009 -0.00024 -0.00015 -2.20600 D419 -0.14977 -0.00000 0.00103 -0.00068 0.00036 -0.14941 D420 1.91194 -0.00000 0.00055 -0.00042 0.00013 1.91207 D421 1.92756 -0.00000 0.00016 -0.00024 -0.00009 1.92748 D422 -2.29954 0.00000 0.00110 -0.00069 0.00042 -2.29912 D423 -0.23783 0.00000 0.00062 -0.00043 0.00019 -0.23764 D424 -0.09573 -0.00000 0.00020 -0.00030 -0.00010 -0.09583 D425 1.96035 -0.00000 0.00115 -0.00075 0.00040 1.96076 D426 -2.26112 -0.00000 0.00066 -0.00049 0.00018 -2.26094 D427 0.63007 0.00002 0.00011 0.00018 0.00030 0.63037 D428 -2.54499 -0.00003 0.00066 -0.00026 0.00039 -2.54460 D429 -1.47321 0.00003 -0.00021 0.00043 0.00022 -1.47299 D430 1.63491 -0.00002 0.00034 -0.00002 0.00031 1.63523 D431 2.81203 0.00003 -0.00066 0.00048 -0.00018 2.81185 D432 -0.36303 -0.00003 -0.00011 0.00003 -0.00008 -0.36311 D433 -0.61857 -0.00002 -0.00591 0.00412 -0.00180 -0.62037 D434 1.45527 -0.00001 -0.00623 0.00442 -0.00181 1.45346 D435 -2.75485 -0.00003 -0.00560 0.00387 -0.00173 -2.75658 D436 2.53421 0.00004 -0.00538 0.00444 -0.00094 2.53327 D437 -1.67513 0.00005 -0.00569 0.00474 -0.00095 -1.67609 D438 0.39793 0.00003 -0.00506 0.00418 -0.00088 0.39706 D439 -2.45704 -0.00001 -0.02467 -0.00149 -0.02615 -2.48320 D440 -0.32947 -0.00002 -0.02462 -0.00161 -0.02623 -0.35570 D441 1.78088 -0.00002 -0.02631 -0.00151 -0.02782 1.75306 D442 0.67859 0.00000 -0.02519 0.00050 -0.02469 0.65390 D443 2.80616 -0.00000 -0.02514 0.00038 -0.02476 2.78140 D444 -1.36667 -0.00000 -0.02684 0.00048 -0.02636 -1.39303 D445 -1.47313 -0.00001 -0.00027 -0.00074 -0.00101 -1.47414 D446 0.62578 0.00000 -0.00019 -0.00064 -0.00083 0.62495 D447 2.73720 0.00001 -0.00062 -0.00045 -0.00108 2.73612 D448 1.64924 -0.00003 -0.00078 -0.00003 -0.00082 1.64842 D449 -2.53504 -0.00001 -0.00070 0.00006 -0.00063 -2.53568 D450 -0.42362 -0.00000 -0.00114 0.00026 -0.00088 -0.42450 Item Value Threshold Converged? Maximum Force 0.000249 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.046549 0.010000 NO RMS Displacement 0.003429 0.006667 YES Predicted change in Energy=-1.927116D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 07:39:17 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.445382 6.378334 18.197713 2 1 0 21.881373 5.447110 18.191626 3 6 0 21.299842 6.940512 19.543424 4 1 0 20.233972 7.042118 19.771735 5 6 0 21.955253 5.982414 20.585030 6 1 0 23.046547 6.051994 20.480958 7 1 0 21.695095 6.356989 21.579257 8 6 0 21.519720 4.563428 20.390425 9 7 0 22.017402 3.830511 19.322579 10 6 0 21.340812 2.689524 19.368803 11 1 0 21.497805 1.873755 18.679938 12 7 0 20.439270 2.612160 20.396493 13 6 0 20.560740 3.816761 21.043964 14 1 0 19.964211 4.060685 21.908581 15 6 0 21.894549 8.346699 19.697281 16 8 0 21.636130 9.048406 20.668138 17 7 0 13.097329 3.046198 26.323055 18 1 0 13.587574 2.948916 27.205803 19 6 0 13.927128 2.848363 25.135747 20 1 0 14.234434 3.812589 24.718348 21 6 0 15.164944 2.011109 25.513421 22 1 0 14.845238 1.059741 25.951617 23 1 0 15.742882 1.778346 24.615082 24 16 0 16.292789 2.807309 26.721329 25 6 0 13.196567 2.118222 23.991293 26 8 0 13.509713 2.380503 22.827008 27 7 0 12.169615 3.575980 20.061918 28 1 0 12.900260 4.244918 20.264878 29 6 0 12.321949 2.751953 18.876406 30 1 0 11.491018 2.940695 18.188586 31 6 0 13.669292 3.027449 18.184699 32 1 0 14.489367 2.728876 18.844547 33 1 0 13.719374 2.420255 17.277222 34 16 0 13.896466 4.811270 17.781447 35 6 0 12.251950 1.241383 19.182121 36 8 0 11.759464 0.464782 18.355064 37 7 0 12.821799 0.844900 20.342775 38 1 0 13.073426 1.530250 21.057118 39 6 0 12.849082 -0.567939 20.725652 40 1 0 12.981663 -1.143264 19.805553 41 6 0 14.003584 -0.893400 21.690061 42 1 0 13.878143 -0.322957 22.613662 43 1 0 13.900468 -1.953852 21.955775 44 6 0 15.364183 -0.648234 21.114754 45 7 0 15.906767 -1.469959 20.143535 46 6 0 17.100497 -0.951585 19.919183 47 1 0 17.816404 -1.366446 19.225311 48 7 0 17.401349 0.153891 20.697141 49 6 0 16.275248 0.342122 21.446958 50 1 0 16.177852 1.156005 22.146788 51 6 0 11.467026 -0.889264 21.330546 52 8 0 11.221379 -0.840602 22.540715 53 26 0 19.019950 1.252180 20.647286 54 6 0 20.754634 -1.046723 18.813473 55 6 0 20.303355 0.026154 23.509887 56 6 0 17.263472 3.624886 22.443049 57 6 0 17.697535 2.536269 17.750464 58 7 0 20.263167 -0.183840 21.067146 59 6 0 20.908475 -1.045332 20.189385 60 6 0 21.757874 -1.985383 20.908993 61 6 0 21.617728 -1.683145 22.238841 62 6 0 20.693741 -0.564662 22.321565 63 6 0 22.261391 -2.361782 23.408472 64 6 0 22.614174 -3.038277 20.268752 65 6 0 24.046292 -2.560922 19.898071 66 6 0 25.121363 -2.799702 20.984834 67 8 0 26.245866 -2.278796 20.760965 68 8 0 24.853630 -3.512221 21.991065 69 7 0 18.816152 1.740819 22.610599 70 6 0 19.428096 1.102805 23.650062 71 6 0 19.052423 1.688887 24.917405 72 6 0 18.187636 2.719612 24.621313 73 6 0 18.049845 2.733470 23.170316 74 6 0 19.546257 1.217834 26.255000 75 6 0 17.502615 3.672108 25.556800 76 6 0 18.454838 4.492443 26.439431 77 7 0 17.732735 2.810666 20.180612 78 6 0 17.117098 3.657976 21.058294 79 6 0 16.275265 4.604482 20.356570 80 6 0 16.408774 4.316123 19.016596 81 6 0 17.318634 3.177284 18.939168 82 6 0 15.420941 5.635737 21.036557 83 6 0 15.773543 4.978535 17.828180 84 6 0 16.085179 6.477630 17.688012 85 7 0 19.177366 0.805764 18.665274 86 6 0 18.540279 1.447279 17.622866 87 6 0 18.905197 0.833582 16.354138 88 6 0 19.778686 -0.178540 16.643907 89 6 0 19.928558 -0.169658 18.099825 90 6 0 18.389611 1.265426 15.013659 91 6 0 20.466319 -1.156095 15.740086 92 6 0 19.880806 -2.596574 15.803688 93 6 0 20.972183 -3.693552 16.101478 94 8 0 21.887959 -3.349202 16.894136 95 8 0 20.768120 -4.791005 15.536129 96 1 0 17.299957 1.147641 14.938941 97 1 0 18.613889 2.320962 14.806263 98 1 0 18.838345 0.669530 14.213387 99 1 0 14.816892 5.176163 21.830691 100 1 0 16.024799 6.425680 21.504191 101 1 0 14.736255 6.114555 20.332665 102 1 0 19.645031 0.126831 26.280099 103 1 0 20.535096 1.633705 26.495338 104 1 0 18.856809 1.500537 27.054962 105 1 0 22.547987 -1.640264 24.184140 106 1 0 21.576086 -3.084748 23.876750 107 1 0 23.165015 -2.894738 23.086857 108 1 0 19.153638 -2.674424 16.623403 109 1 0 19.344078 -2.850569 14.884193 110 1 0 15.733214 7.047365 18.552606 111 1 0 17.166174 6.631907 17.599037 112 1 0 15.605639 6.887889 16.791111 113 1 0 19.054372 3.853185 27.093550 114 1 0 19.142479 5.054317 25.798262 115 1 0 17.899899 5.203439 27.062367 116 1 0 24.367030 -3.101059 18.998354 117 1 0 24.055439 -1.499304 19.626503 118 1 0 20.431298 -0.785622 14.708275 119 1 0 21.522103 -1.232303 16.022022 120 1 0 22.723847 -3.884619 20.953290 121 1 0 22.134707 -3.403542 19.353018 122 1 0 17.280898 2.920261 16.825826 123 1 0 16.704173 4.369402 22.998425 124 1 0 20.727866 -0.389192 24.416663 125 1 0 21.296615 -1.797651 18.235902 126 1 0 16.122481 4.487607 16.917559 127 1 0 16.893033 4.375400 24.984679 128 6 0 20.459318 6.586634 17.266219 129 8 0 19.630385 7.489650 17.360088 130 6 0 20.462440 5.596538 16.110235 131 1 0 21.475566 5.298209 15.821601 132 1 0 19.928236 4.688787 16.418007 133 1 0 19.944789 6.037127 15.255401 134 7 0 22.784004 8.712701 18.726613 135 1 0 22.807242 8.178633 17.869428 136 1 0 23.100140 9.671654 18.721954 137 6 0 12.050529 3.938884 26.300642 138 8 0 11.603714 4.405505 25.262221 139 6 0 11.480034 4.302648 27.665353 140 1 0 10.395302 4.400440 27.578470 141 1 0 11.719670 3.568136 28.441017 142 1 0 11.879571 5.276146 27.973488 143 7 0 12.331136 1.154050 24.357472 144 1 0 11.917379 0.513976 23.670155 145 1 0 12.111603 1.031419 25.334870 146 6 0 10.965235 3.675698 20.703696 147 8 0 10.007954 2.971509 20.393211 148 6 0 10.912587 4.692644 21.831409 149 1 0 11.287035 4.255420 22.762878 150 1 0 11.515577 5.581800 21.614576 151 1 0 9.872273 4.988344 21.983738 152 7 0 10.525028 -1.200991 20.400871 153 1 0 10.719426 -0.899654 19.444878 154 1 0 9.563165 -1.158641 20.715734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243394 0.0160333 0.0153274 Leave Link 202 at Tue Apr 1 07:39:17 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18657.0484073578 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 07:39:17 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74623 LenP2D= 215289. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1281 1289 1297 1303 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 07:39:20 2025, MaxMem= 4026531840 cpu: 61.4 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 07:39:20 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.001288 -0.000286 -0.001500 Rot= 1.000000 -0.000002 0.000020 -0.000007 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92694570820 Leave Link 401 at Tue Apr 1 07:39:31 2025, MaxMem= 4026531840 cpu: 187.8 elap: 10.5 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80087927894 DIIS: error= 7.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80087927894 IErMin= 1 ErrMin= 7.24D-04 ErrMax= 7.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-05 BMatP= 8.25D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.87D-03 OVMax= 2.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -4819.80105009663 Delta-E= -0.000170817693 Rises=F Damp=F DIIS: error= 7.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80105009663 IErMin= 2 ErrMin= 7.33D-05 ErrMax= 7.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 8.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-01 0.108D+01 Coeff: -0.755D-01 0.108D+01 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=4.26D-03 DE=-1.71D-04 OVMax= 1.65D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 9.92D-01 E= -4819.80077712770 Delta-E= 0.000272968933 Rises=F Damp=F DIIS: error= 7.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80105009663 IErMin= 2 ErrMin= 7.33D-05 ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-04 BMatP= 1.61D-06 IDIUse=3 WtCom= 2.71D-01 WtEn= 7.29D-01 Coeff-Com: -0.813D-01 0.103D+01 0.472D-01 Coeff-En: 0.000D+00 0.975D+00 0.254D-01 Coeff: -0.220D-01 0.991D+00 0.313D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=3.11D-03 DE= 2.73D-04 OVMax= 1.14D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.06D+00 3.36D-01 E= -4819.80103127337 Delta-E= -0.000254145667 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80105009663 IErMin= 2 ErrMin= 7.33D-05 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 1.61D-06 IDIUse=3 WtCom= 4.26D-01 WtEn= 5.74D-01 Coeff-Com: -0.654D-01 0.763D+00-0.579D-01 0.361D+00 Coeff-En: 0.000D+00 0.836D+00 0.000D+00 0.164D+00 Coeff: -0.279D-01 0.805D+00-0.247D-01 0.248D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=1.41D-03 DE=-2.54D-04 OVMax= 5.54D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 1.10D+00 -3.80D-02 1.30D-01 E= -4819.80104963731 Delta-E= -0.000018363939 Rises=F Damp=F DIIS: error= 6.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80105009663 IErMin= 5 ErrMin= 6.57D-05 ErrMax= 6.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.504D+00-0.883D-02 0.242D+00 0.309D+00 Coeff: -0.457D-01 0.504D+00-0.883D-02 0.242D+00 0.309D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=3.77D-04 DE=-1.84D-05 OVMax= 2.67D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.11D+00 -1.82D-02 1.02D+00 -2.17D-01 E= -4819.80104953172 Delta-E= 0.000000105585 Rises=F Damp=F DIIS: error= 6.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -4819.80105009663 IErMin= 5 ErrMin= 6.57D-05 ErrMax= 6.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-01 0.315D+00 0.247D-01 0.138D+00 0.379D+00 0.173D+00 Coeff: -0.299D-01 0.315D+00 0.247D-01 0.138D+00 0.379D+00 0.173D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=5.22D-04 DE= 1.06D-07 OVMax= 3.01D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.87D-07 CP: 1.00D+00 1.10D+00 9.43D-02 3.35D-01 4.69D-01 CP: 2.26D-01 E= -4819.80105248837 Delta-E= -0.000002956651 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80105248837 IErMin= 7 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.102D+00 0.219D-01 0.494D-01 0.285D+00 0.196D+00 Coeff-Com: 0.356D+00 Coeff: -0.110D-01 0.102D+00 0.219D-01 0.494D-01 0.285D+00 0.196D+00 Coeff: 0.356D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.52D-07 MaxDP=1.40D-04 DE=-2.96D-06 OVMax= 7.93D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.10D+00 5.09D-02 3.89D-01 4.96D-01 CP: 3.31D-01 5.82D-01 E= -4819.80105288155 Delta-E= -0.000000393175 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80105288155 IErMin= 8 ErrMin= 4.90D-06 ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.188D-01 0.116D-01 0.183D-01 0.126D+00 0.115D+00 Coeff-Com: 0.243D+00 0.471D+00 Coeff: -0.270D-02 0.188D-01 0.116D-01 0.183D-01 0.126D+00 0.115D+00 Coeff: 0.243D+00 0.471D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=2.44D-05 DE=-3.93D-07 OVMax= 9.63D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.11D+00 5.23D-02 4.09D-01 4.81D-01 CP: 3.94D-01 6.94D-01 7.63D-01 E= -4819.80105289590 Delta-E= -0.000000014355 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80105289590 IErMin= 9 ErrMin= 3.60D-06 ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-09 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-04-0.607D-02 0.513D-02 0.931D-02 0.401D-01 0.552D-01 Coeff-Com: 0.128D+00 0.404D+00 0.364D+00 Coeff: 0.491D-04-0.607D-02 0.513D-02 0.931D-02 0.401D-01 0.552D-01 Coeff: 0.128D+00 0.404D+00 0.364D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=2.04D-05 DE=-1.44D-08 OVMax= 7.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.37D-08 CP: 1.00D+00 1.11D+00 5.53D-02 4.03D-01 5.00D-01 CP: 3.95D-01 7.47D-01 1.01D+00 7.99D-01 E= -4819.80105290393 Delta-E= -0.000000008025 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80105290393 IErMin=10 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 9.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-03-0.910D-02 0.496D-03 0.868D-02-0.308D-02 0.200D-01 Coeff-Com: 0.419D-01 0.214D+00 0.278D+00 0.448D+00 Coeff: 0.642D-03-0.910D-02 0.496D-03 0.868D-02-0.308D-02 0.200D-01 Coeff: 0.419D-01 0.214D+00 0.278D+00 0.448D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.58D-08 MaxDP=1.12D-05 DE=-8.03D-09 OVMax= 5.31D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.11D+00 5.53D-02 4.09D-01 5.01D-01 CP: 4.12D-01 7.95D-01 1.13D+00 1.06D+00 1.06D+00 E= -4819.80105290649 Delta-E= -0.000000002557 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80105290649 IErMin=11 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-03-0.465D-02-0.148D-02 0.802D-02-0.192D-01 0.930D-03 Coeff-Com: -0.124D-01 0.374D-01 0.850D-01 0.287D+00 0.619D+00 Coeff: 0.430D-03-0.465D-02-0.148D-02 0.802D-02-0.192D-01 0.930D-03 Coeff: -0.124D-01 0.374D-01 0.850D-01 0.287D+00 0.619D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=1.39D-05 DE=-2.56D-09 OVMax= 6.72D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.11D+00 5.63D-02 4.10D-01 5.03D-01 CP: 4.31D-01 8.49D-01 1.29D+00 1.28D+00 1.45D+00 CP: 9.75D-01 E= -4819.80105290709 Delta-E= -0.000000000600 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80105290709 IErMin=12 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-04 0.178D-02-0.258D-02 0.653D-02-0.212D-01-0.104D-01 Coeff-Com: -0.450D-01-0.108D+00-0.111D+00-0.618D-01 0.645D+00 0.707D+00 Coeff: -0.316D-04 0.178D-02-0.258D-02 0.653D-02-0.212D-01-0.104D-01 Coeff: -0.450D-01-0.108D+00-0.111D+00-0.618D-01 0.645D+00 0.707D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=7.50D-08 MaxDP=1.74D-05 DE=-6.00D-10 OVMax= 8.18D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.54D-09 CP: 1.00D+00 1.11D+00 5.64D-02 4.12D-01 5.09D-01 CP: 4.52D-01 9.18D-01 1.48D+00 1.56D+00 1.90D+00 CP: 1.58D+00 9.54D-01 E= -4819.80105290900 Delta-E= -0.000000001917 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80105290900 IErMin=13 ErrMin= 5.71D-07 ErrMax= 5.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 4.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-03 0.430D-02-0.195D-02 0.396D-02-0.121D-01-0.871D-02 Coeff-Com: -0.381D-01-0.121D+00-0.149D+00-0.232D+00 0.326D+00 0.628D+00 Coeff-Com: 0.601D+00 Coeff: -0.268D-03 0.430D-02-0.195D-02 0.396D-02-0.121D-01-0.871D-02 Coeff: -0.381D-01-0.121D+00-0.149D+00-0.232D+00 0.326D+00 0.628D+00 Coeff: 0.601D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.70D-08 MaxDP=1.29D-05 DE=-1.92D-09 OVMax= 6.17D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 7.21D-09 CP: 1.00D+00 1.11D+00 5.70D-02 4.15D-01 5.11D-01 CP: 4.70D-01 9.66D-01 1.62D+00 1.78D+00 2.25D+00 CP: 1.91D+00 1.48D+00 7.97D-01 E= -4819.80105290856 Delta-E= 0.000000000447 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4819.80105290900 IErMin=14 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-03 0.281D-02-0.987D-03 0.210D-02-0.478D-02-0.344D-02 Coeff-Com: -0.187D-01-0.653D-01-0.826D-01-0.164D+00 0.124D+00 0.295D+00 Coeff-Com: 0.472D+00 0.444D+00 Coeff: -0.194D-03 0.281D-02-0.987D-03 0.210D-02-0.478D-02-0.344D-02 Coeff: -0.187D-01-0.653D-01-0.826D-01-0.164D+00 0.124D+00 0.295D+00 Coeff: 0.472D+00 0.444D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=2.90D-06 DE= 4.47D-10 OVMax= 1.39D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.49D-09 CP: 1.00D+00 1.11D+00 5.70D-02 4.16D-01 5.11D-01 CP: 4.74D-01 9.77D-01 1.66D+00 1.83D+00 2.34D+00 CP: 2.01D+00 1.54D+00 1.10D+00 8.74D-01 E= -4819.80105290829 Delta-E= 0.000000000269 Rises=F Damp=F DIIS: error= 7.22D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4819.80105290900 IErMin=15 ErrMin= 7.22D-08 ErrMax= 7.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-12 BMatP= 2.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-04 0.833D-03-0.151D-03 0.103D-03 0.110D-03-0.187D-03 Coeff-Com: -0.328D-02-0.148D-01-0.168D-01-0.625D-01 0.405D-02 0.131D-01 Coeff-Com: 0.167D+00 0.292D+00 0.621D+00 Coeff: -0.642D-04 0.833D-03-0.151D-03 0.103D-03 0.110D-03-0.187D-03 Coeff: -0.328D-02-0.148D-01-0.168D-01-0.625D-01 0.405D-02 0.131D-01 Coeff: 0.167D+00 0.292D+00 0.621D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.30D-09 MaxDP=1.79D-06 DE= 2.69D-10 OVMax= 8.28D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.03D-09 CP: 1.00D+00 1.11D+00 5.69D-02 4.16D-01 5.12D-01 CP: 4.76D-01 9.84D-01 1.68D+00 1.86D+00 2.39D+00 CP: 2.07D+00 1.66D+00 1.28D+00 1.25D+00 1.14D+00 E= -4819.80105290965 Delta-E= -0.000000001364 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4819.80105290965 IErMin=16 ErrMin= 4.20D-08 ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 4.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04-0.240D-03 0.220D-03-0.598D-03 0.146D-02 0.102D-02 Coeff-Com: 0.316D-02 0.859D-02 0.143D-01 0.107D-02-0.222D-01-0.799D-01 Coeff-Com: -0.139D-01 0.685D-01 0.487D+00 0.531D+00 Coeff: 0.119D-04-0.240D-03 0.220D-03-0.598D-03 0.146D-02 0.102D-02 Coeff: 0.316D-02 0.859D-02 0.143D-01 0.107D-02-0.222D-01-0.799D-01 Coeff: -0.139D-01 0.685D-01 0.487D+00 0.531D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.89D-09 MaxDP=7.70D-07 DE=-1.36D-09 OVMax= 2.03D-06 SCF Done: E(RB3LYP) = -4819.80105291 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0168 KE= 4.740365409873D+03 PE=-4.868229442733D+04 EE= 2.046507955719D+04 Leave Link 502 at Tue Apr 1 07:45:35 2025, MaxMem= 4026531840 cpu: 6534.9 elap: 363.9 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 07:45:35 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74623 LenP2D= 215289. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 07:45:36 2025, MaxMem= 4026531840 cpu: 13.2 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 07:45:36 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 07:46:54 2025, MaxMem= 4026531840 cpu: 1406.5 elap: 78.3 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61724562D+01 1.78609788D+00-7.27843938D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000110433 0.000057835 -0.000014076 2 1 -0.000023240 -0.000052113 0.000009931 3 6 -0.000015419 -0.000018850 0.000001193 4 1 0.000007443 0.000013418 0.000006228 5 6 0.000033830 -0.000023108 0.000025226 6 1 -0.000010664 0.000003027 0.000007029 7 1 -0.000013964 -0.000002779 0.000004411 8 6 -0.000052620 0.000040097 -0.000010941 9 7 0.000011667 -0.000055144 -0.000000908 10 6 -0.000006126 0.000060179 -0.000060525 11 1 0.000001952 -0.000011286 0.000008667 12 7 0.000037080 -0.000031946 0.000084227 13 6 0.000010954 -0.000020085 -0.000008071 14 1 -0.000020826 0.000016040 -0.000014347 15 6 -0.000097375 0.000019278 0.000028054 16 8 0.000037593 -0.000016325 -0.000014791 17 7 0.000016337 0.000011337 0.000028714 18 1 -0.000009051 0.000000097 -0.000011123 19 6 -0.000008229 -0.000014085 -0.000034690 20 1 0.000000017 0.000003073 -0.000001123 21 6 0.000009764 -0.000011978 0.000015613 22 1 -0.000004923 -0.000001780 -0.000019005 23 1 0.000006106 -0.000002840 -0.000000794 24 16 -0.000018680 0.000016222 0.000004910 25 6 0.000041857 -0.000013404 0.000020621 26 8 -0.000020413 0.000003347 0.000004758 27 7 0.000050249 0.000045592 -0.000053090 28 1 -0.000010063 -0.000032521 0.000012931 29 6 -0.000072177 -0.000021808 0.000051339 30 1 0.000003343 0.000002194 0.000005926 31 6 0.000011479 -0.000004017 -0.000023573 32 1 -0.000003753 0.000000527 -0.000005205 33 1 -0.000005969 -0.000006306 0.000003912 34 16 -0.000007812 -0.000009814 0.000023353 35 6 0.000121884 0.000066456 0.000019589 36 8 -0.000026688 -0.000019757 -0.000030364 37 7 -0.000074358 0.000004651 0.000014951 38 1 0.000016843 0.000007714 -0.000010325 39 6 0.000034548 -0.000035386 0.000019748 40 1 0.000010084 -0.000017145 -0.000007552 41 6 -0.000022628 0.000001737 -0.000017480 42 1 0.000010880 -0.000014373 -0.000005460 43 1 -0.000001979 -0.000004561 0.000003618 44 6 0.000033360 0.000024015 0.000010161 45 7 -0.000000955 -0.000004508 -0.000014315 46 6 -0.000004627 0.000014058 0.000040338 47 1 0.000000152 -0.000003248 -0.000004482 48 7 0.000058683 -0.000006543 -0.000125364 49 6 -0.000080305 0.000009434 0.000051318 50 1 0.000010439 0.000003277 -0.000010040 51 6 -0.000030396 0.000054139 0.000000934 52 8 0.000017132 0.000014308 0.000018631 53 26 0.000018577 -0.000091436 0.000110117 54 6 -0.000012158 -0.000031816 -0.000015780 55 6 -0.000010860 0.000000266 -0.000024503 56 6 0.000015168 -0.000009290 0.000030324 57 6 -0.000009813 0.000011058 0.000028350 58 7 0.000002866 0.000016250 -0.000082816 59 6 -0.000000211 0.000053977 0.000040279 60 6 0.000022312 0.000001690 -0.000006486 61 6 -0.000051645 0.000006833 0.000035160 62 6 0.000009242 -0.000027149 0.000051175 63 6 -0.000020660 -0.000011126 -0.000005143 64 6 -0.000061047 -0.000081160 -0.000008736 65 6 0.000015981 0.000004766 0.000023166 66 6 0.000064057 0.000086522 -0.000025913 67 8 -0.000091453 -0.000060177 -0.000002036 68 8 0.000024182 -0.000032077 0.000053943 69 7 -0.000003562 0.000033132 -0.000043897 70 6 0.000047514 0.000032276 -0.000000718 71 6 -0.000016574 -0.000003952 -0.000008203 72 6 0.000007634 -0.000010667 0.000014104 73 6 -0.000023335 -0.000012133 -0.000012114 74 6 -0.000005328 -0.000004449 0.000001604 75 6 -0.000015291 0.000004575 -0.000019526 76 6 0.000016812 0.000002632 0.000001906 77 7 -0.000055218 0.000074789 0.000077193 78 6 -0.000017781 0.000006165 -0.000042366 79 6 -0.000006192 -0.000022774 -0.000026359 80 6 0.000004650 0.000020408 0.000002487 81 6 0.000050499 -0.000037986 -0.000042093 82 6 0.000016061 0.000006169 0.000010290 83 6 -0.000009938 0.000015169 0.000001518 84 6 0.000019441 -0.000007459 0.000012595 85 7 -0.000006355 -0.000009513 -0.000023050 86 6 0.000012341 0.000040535 0.000046897 87 6 0.000029966 -0.000040270 -0.000100059 88 6 -0.000001971 0.000013648 0.000122845 89 6 -0.000027927 -0.000005259 -0.000084210 90 6 -0.000017189 0.000013211 0.000035463 91 6 -0.000009591 -0.000027530 -0.000021027 92 6 0.000009971 0.000014616 -0.000037706 93 6 0.000022061 -0.000054100 -0.000112024 94 8 0.000049812 0.000070938 0.000118404 95 8 -0.000070054 0.000025444 0.000001838 96 1 0.000000307 -0.000000444 0.000002883 97 1 0.000003493 0.000000491 -0.000005988 98 1 0.000001568 0.000001272 -0.000009193 99 1 0.000002040 0.000005961 0.000010786 100 1 0.000001419 0.000007603 -0.000004913 101 1 -0.000007038 -0.000008252 -0.000002459 102 1 -0.000000420 0.000002632 0.000001549 103 1 0.000003500 -0.000000348 -0.000001116 104 1 0.000003626 -0.000000754 -0.000000777 105 1 -0.000003297 0.000016626 0.000009993 106 1 0.000021321 0.000009659 0.000001824 107 1 0.000001962 -0.000018842 -0.000012000 108 1 0.000014479 -0.000007137 0.000007084 109 1 -0.000008781 -0.000015030 0.000014867 110 1 -0.000010339 0.000003634 0.000000870 111 1 0.000000092 -0.000005053 -0.000011926 112 1 -0.000005547 -0.000003278 -0.000004201 113 1 -0.000001743 0.000004310 0.000000179 114 1 -0.000006416 -0.000001708 -0.000003430 115 1 -0.000000334 0.000002906 0.000002671 116 1 0.000005436 0.000018213 -0.000025686 117 1 0.000012259 -0.000003894 -0.000028436 118 1 -0.000008632 0.000002566 0.000007074 119 1 0.000009665 -0.000016955 0.000012923 120 1 0.000025074 0.000036277 -0.000004483 121 1 0.000008643 0.000023031 -0.000008926 122 1 -0.000000915 0.000007102 0.000000427 123 1 -0.000011001 -0.000007923 0.000002488 124 1 0.000002907 -0.000003279 0.000000158 125 1 0.000019066 -0.000008316 -0.000023029 126 1 0.000011011 0.000002464 -0.000003898 127 1 0.000004487 -0.000000323 0.000007140 128 6 -0.000070383 0.000081729 -0.000086552 129 8 0.000008906 -0.000058208 0.000034704 130 6 0.000049043 -0.000006722 0.000029735 131 1 -0.000006403 -0.000015594 0.000018728 132 1 -0.000026892 -0.000006346 -0.000007276 133 1 -0.000011158 0.000011770 0.000008197 134 7 0.000084651 -0.000005373 -0.000019213 135 1 -0.000014820 -0.000000368 0.000002594 136 1 -0.000029177 0.000004551 -0.000004864 137 6 -0.000000078 -0.000007563 -0.000045715 138 8 -0.000008930 -0.000007224 0.000017613 139 6 0.000001468 0.000004903 0.000015538 140 1 0.000010272 0.000004045 -0.000005930 141 1 -0.000014210 -0.000001168 0.000007881 142 1 -0.000002506 -0.000003884 0.000001836 143 7 0.000025559 -0.000001557 -0.000038394 144 1 -0.000017143 -0.000016405 0.000042057 145 1 -0.000025428 -0.000008959 -0.000007347 146 6 -0.000020757 0.000046750 -0.000019192 147 8 0.000000440 -0.000039274 0.000010724 148 6 0.000034411 0.000060452 -0.000035131 149 1 -0.000032731 -0.000012134 0.000014201 150 1 0.000000755 -0.000025034 0.000009256 151 1 0.000004543 -0.000022320 0.000020216 152 7 -0.000008523 -0.000037728 0.000022337 153 1 0.000007402 0.000000635 -0.000029780 154 1 -0.000002071 0.000006720 0.000007741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125364 RMS 0.000030786 Leave Link 716 at Tue Apr 1 07:46:54 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177210 RMS 0.000024837 Search for a local minimum. Step number 52 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24837D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 DE= -1.96D-06 DEPred=-1.93D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 1.1382D+00 1.9976D-01 Trust test= 1.02D+00 RLast= 6.66D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 -1 ITU= -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00013 0.00055 0.00067 0.00107 0.00211 Eigenvalues --- 0.00251 0.00266 0.00279 0.00326 0.00345 Eigenvalues --- 0.00366 0.00446 0.00475 0.00486 0.00497 Eigenvalues --- 0.00554 0.00590 0.00621 0.00696 0.00721 Eigenvalues --- 0.00755 0.00769 0.00781 0.00798 0.00828 Eigenvalues --- 0.00943 0.00957 0.00998 0.01017 0.01099 Eigenvalues --- 0.01161 0.01273 0.01290 0.01317 0.01333 Eigenvalues --- 0.01352 0.01370 0.01397 0.01404 0.01428 Eigenvalues --- 0.01442 0.01484 0.01495 0.01518 0.01551 Eigenvalues --- 0.01562 0.01578 0.01615 0.01667 0.01695 Eigenvalues --- 0.01715 0.01764 0.01798 0.01843 0.01856 Eigenvalues --- 0.01897 0.01903 0.01920 0.01936 0.01944 Eigenvalues --- 0.01962 0.01985 0.01989 0.02006 0.02017 Eigenvalues --- 0.02044 0.02068 0.02074 0.02081 0.02100 Eigenvalues --- 0.02111 0.02141 0.02154 0.02169 0.02175 Eigenvalues --- 0.02197 0.02205 0.02213 0.02227 0.02318 Eigenvalues --- 0.02370 0.02427 0.02453 0.02498 0.02573 Eigenvalues --- 0.02642 0.02696 0.02775 0.02937 0.03031 Eigenvalues --- 0.03151 0.03171 0.03199 0.03350 0.03564 Eigenvalues --- 0.03656 0.03904 0.03928 0.03940 0.04179 Eigenvalues --- 0.04201 0.04423 0.04480 0.04599 0.04642 Eigenvalues --- 0.04773 0.04784 0.04850 0.04969 0.05000 Eigenvalues --- 0.05069 0.05184 0.05203 0.05350 0.05365 Eigenvalues --- 0.05419 0.05421 0.05433 0.05456 0.05527 Eigenvalues --- 0.05610 0.05644 0.05655 0.05749 0.05778 Eigenvalues --- 0.05871 0.05976 0.06009 0.06079 0.06197 Eigenvalues --- 0.06293 0.06412 0.06686 0.06742 0.06918 Eigenvalues --- 0.06943 0.06975 0.06996 0.07084 0.07096 Eigenvalues --- 0.07112 0.07185 0.07195 0.07202 0.07213 Eigenvalues --- 0.07257 0.07311 0.07373 0.07389 0.07500 Eigenvalues --- 0.07627 0.07677 0.08014 0.08585 0.09231 Eigenvalues --- 0.09337 0.09513 0.09542 0.09625 0.09671 Eigenvalues --- 0.09771 0.09997 0.10594 0.11082 0.11281 Eigenvalues --- 0.11575 0.11739 0.12120 0.12384 0.12981 Eigenvalues --- 0.13043 0.13092 0.13290 0.13327 0.13460 Eigenvalues --- 0.14000 0.14224 0.14381 0.14484 0.15321 Eigenvalues --- 0.15573 0.15716 0.15750 0.15844 0.15892 Eigenvalues --- 0.15913 0.15946 0.15963 0.15972 0.15976 Eigenvalues --- 0.15985 0.15990 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16003 Eigenvalues --- 0.16003 0.16004 0.16008 0.16010 0.16013 Eigenvalues --- 0.16015 0.16021 0.16023 0.16035 0.16044 Eigenvalues --- 0.16050 0.16061 0.16090 0.16103 0.16153 Eigenvalues --- 0.16192 0.16226 0.16335 0.16459 0.16779 Eigenvalues --- 0.17127 0.17269 0.17556 0.17755 0.18156 Eigenvalues --- 0.18403 0.18932 0.19111 0.19228 0.19461 Eigenvalues --- 0.19606 0.20053 0.20200 0.20247 0.20769 Eigenvalues --- 0.21047 0.21146 0.21406 0.21684 0.21878 Eigenvalues --- 0.22096 0.22413 0.22587 0.22795 0.22817 Eigenvalues --- 0.23046 0.23180 0.23285 0.23328 0.23507 Eigenvalues --- 0.23680 0.23746 0.23788 0.23815 0.23853 Eigenvalues --- 0.23897 0.23928 0.24127 0.24179 0.24463 Eigenvalues --- 0.24570 0.24623 0.24648 0.24785 0.24805 Eigenvalues --- 0.24827 0.24865 0.24914 0.24933 0.24941 Eigenvalues --- 0.24976 0.24982 0.24992 0.24998 0.25002 Eigenvalues --- 0.25019 0.25029 0.25053 0.25093 0.25110 Eigenvalues --- 0.25114 0.25204 0.25492 0.25541 0.25731 Eigenvalues --- 0.26040 0.26310 0.26341 0.26579 0.26774 Eigenvalues --- 0.26956 0.27626 0.27875 0.27925 0.28375 Eigenvalues --- 0.28461 0.28678 0.28763 0.28887 0.29156 Eigenvalues --- 0.29714 0.30196 0.30321 0.30572 0.30614 Eigenvalues --- 0.31094 0.31375 0.31469 0.32019 0.32344 Eigenvalues --- 0.32375 0.32460 0.32510 0.32613 0.32725 Eigenvalues --- 0.32922 0.32979 0.33132 0.33380 0.33815 Eigenvalues --- 0.33878 0.33900 0.33907 0.33932 0.33935 Eigenvalues --- 0.33951 0.33981 0.33990 0.33994 0.34027 Eigenvalues --- 0.34056 0.34067 0.34124 0.34142 0.34144 Eigenvalues --- 0.34182 0.34190 0.34193 0.34201 0.34207 Eigenvalues --- 0.34225 0.34234 0.34273 0.34284 0.34291 Eigenvalues --- 0.34318 0.34319 0.34335 0.34365 0.34377 Eigenvalues --- 0.34405 0.34415 0.34436 0.34442 0.34451 Eigenvalues --- 0.34467 0.34472 0.34485 0.34497 0.34511 Eigenvalues --- 0.34514 0.34527 0.34546 0.34561 0.34587 Eigenvalues --- 0.34631 0.34646 0.34667 0.34752 0.34917 Eigenvalues --- 0.35099 0.35517 0.35646 0.35716 0.35760 Eigenvalues --- 0.35787 0.36064 0.36117 0.36129 0.36282 Eigenvalues --- 0.36372 0.36510 0.36719 0.37455 0.37718 Eigenvalues --- 0.38635 0.38779 0.38857 0.39443 0.39763 Eigenvalues --- 0.39810 0.40716 0.41623 0.42007 0.42505 Eigenvalues --- 0.42951 0.43177 0.43874 0.44690 0.44840 Eigenvalues --- 0.45170 0.45187 0.45289 0.45360 0.45458 Eigenvalues --- 0.45581 0.45647 0.45944 0.46010 0.46053 Eigenvalues --- 0.46168 0.46608 0.47073 0.47376 0.47800 Eigenvalues --- 0.47938 0.48539 0.48668 0.48930 0.49029 Eigenvalues --- 0.49231 0.50220 0.50591 0.50676 0.50907 Eigenvalues --- 0.51543 0.51630 0.52329 0.52560 0.53334 Eigenvalues --- 0.53792 0.54288 0.56798 0.58449 0.61649 Eigenvalues --- 0.61930 0.62363 0.77271 0.79038 0.81140 Eigenvalues --- 0.82032 0.90561 0.90812 0.91664 0.92093 Eigenvalues --- 0.92972 0.93488 0.93718 1.00999 1.49055 Eigenvalues --- 4.05379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.84726032D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.96D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1203848945D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.17D-08 Info= 0 Equed=N FErr= 1.37D-09 BErr= 8.60D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.50D-07 Info= 0 Equed=N FErr= 4.21D-10 BErr= 5.38D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.15D-06 Info= 0 Equed=N FErr= 7.67D-12 BErr= 9.67D-17 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40225 0.00308 -0.22980 -0.35722 -0.00243 RFO-DIIS coefs: -0.48636 0.65297 0.01751 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00213916 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 ITry= 1 IFail=0 DXMaxC= 1.86D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94312 0.00004 0.00001 0.00003 0.00004 1.94316 R2 2.76970 0.00001 -0.00014 0.00010 -0.00004 2.76966 R3 2.59340 0.00004 0.00039 -0.00019 0.00020 2.59360 R4 2.06882 -0.00000 -0.00003 0.00001 -0.00001 2.06881 R5 2.94728 0.00001 0.00036 -0.00016 0.00020 2.94748 R6 2.89980 -0.00001 0.00016 -0.00009 0.00007 2.89986 R7 2.07577 -0.00001 -0.00002 -0.00001 -0.00002 2.07575 R8 2.06705 0.00001 -0.00002 0.00001 -0.00001 2.06704 R9 2.82896 -0.00001 -0.00003 0.00002 -0.00001 2.82896 R10 2.62199 0.00003 -0.00014 0.00011 -0.00003 2.62196 R11 2.60773 -0.00001 0.00005 -0.00003 0.00002 2.60775 R12 2.50826 -0.00004 -0.00001 -0.00001 -0.00002 2.50824 R13 2.03938 0.00000 -0.00001 0.00001 -0.00000 2.03938 R14 2.58755 0.00002 0.00005 -0.00002 0.00003 2.58758 R15 2.59453 -0.00001 -0.00008 0.00004 -0.00004 2.59449 R16 3.74476 -0.00002 0.00020 -0.00013 0.00007 3.74483 R17 2.03785 0.00000 -0.00001 0.00001 0.00000 2.03785 R18 2.31577 -0.00003 -0.00009 0.00006 -0.00003 2.31574 R19 2.58228 0.00004 0.00014 -0.00013 0.00001 2.58229 R20 1.91698 -0.00001 -0.00002 -0.00000 -0.00002 1.91696 R21 2.76276 0.00001 0.00005 -0.00001 0.00004 2.76279 R22 2.60013 0.00000 0.00002 0.00004 0.00006 2.60019 R23 2.06870 0.00000 0.00002 -0.00001 0.00001 2.06871 R24 2.91277 -0.00001 0.00017 -0.00010 0.00006 2.91283 R25 2.91324 -0.00000 -0.00005 -0.00003 -0.00008 2.91317 R26 2.06951 -0.00000 0.00001 -0.00001 0.00000 2.06951 R27 2.06595 0.00000 -0.00001 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3.09855 0.00002 0.00049 0.00031 0.00079 3.09934 D357 0.01647 -0.00001 -0.00057 0.00019 -0.00038 0.01609 D358 -3.13555 -0.00001 0.00026 -0.00041 -0.00015 -3.13570 D359 -3.09092 -0.00000 -0.00049 -0.00035 -0.00084 -3.09176 D360 0.04024 -0.00001 0.00034 -0.00096 -0.00061 0.03963 D361 -0.86685 0.00001 0.00313 0.00024 0.00337 -0.86348 D362 1.21853 0.00001 0.00331 0.00018 0.00350 1.22203 D363 -2.95875 0.00001 0.00293 0.00034 0.00327 -2.95548 D364 2.23509 0.00001 0.00303 0.00087 0.00390 2.23899 D365 -1.96272 0.00001 0.00321 0.00082 0.00403 -1.95869 D366 0.14318 0.00001 0.00283 0.00097 0.00380 0.14698 D367 3.10836 0.00001 -0.00001 0.00015 0.00014 3.10851 D368 -0.01730 -0.00001 0.00042 -0.00014 0.00028 -0.01702 D369 -0.02348 0.00001 -0.00079 0.00072 -0.00007 -0.02355 D370 3.13404 -0.00000 -0.00036 0.00043 0.00007 3.13411 D371 -1.11690 0.00005 -0.00084 0.00060 -0.00023 -1.11713 D372 1.02982 0.00003 -0.00097 0.00058 -0.00039 1.02943 D373 3.12956 0.00003 -0.00107 0.00064 -0.00043 3.12913 D374 2.01254 0.00005 0.00014 -0.00011 0.00003 2.01257 D375 -2.12393 0.00003 0.00000 -0.00013 -0.00013 -2.12406 D376 -0.02419 0.00003 -0.00010 -0.00007 -0.00017 -0.02436 D377 1.15353 -0.00003 0.00030 -0.00040 -0.00010 1.15343 D378 -3.03497 -0.00002 0.00042 -0.00040 0.00002 -3.03495 D379 -0.94887 -0.00002 0.00031 -0.00034 -0.00003 -0.94890 D380 -1.05820 0.00001 0.00012 -0.00017 -0.00005 -1.05825 D381 1.03649 0.00002 0.00024 -0.00016 0.00008 1.03656 D382 3.12258 0.00002 0.00014 -0.00011 0.00003 3.12262 D383 3.10843 0.00000 0.00026 -0.00027 -0.00000 3.10843 D384 -1.08006 0.00001 0.00038 -0.00026 0.00012 -1.07995 D385 1.00603 0.00001 0.00028 -0.00021 0.00007 1.00611 D386 0.02619 0.00000 0.00026 -0.00014 0.00013 0.02632 D387 -3.13863 0.00000 0.00008 0.00006 0.00014 -3.13849 D388 -3.10972 0.00001 0.00000 -0.00008 -0.00008 -3.10980 D389 0.00864 0.00001 -0.00017 0.00012 -0.00006 0.00858 D390 -0.01224 -0.00000 -0.00003 -0.00011 -0.00014 -0.01237 D391 -3.14148 -0.00000 -0.00019 0.00001 -0.00018 3.14153 D392 3.12363 -0.00001 0.00023 -0.00016 0.00007 3.12370 D393 -0.00562 -0.00000 0.00007 -0.00004 0.00003 -0.00559 D394 3.11003 -0.00001 0.00004 0.00004 0.00009 3.11012 D395 -0.03413 -0.00001 -0.00032 0.00022 -0.00010 -0.03423 D396 -0.00858 -0.00001 0.00022 -0.00015 0.00007 -0.00851 D397 3.13044 -0.00000 -0.00015 0.00003 -0.00012 3.13033 D398 0.00478 0.00000 -0.00017 0.00012 -0.00005 0.00473 D399 3.12747 0.00000 0.00020 -0.00006 0.00014 3.12760 D400 -3.13412 0.00000 0.00022 -0.00007 0.00015 -3.13397 D401 -0.01143 0.00000 0.00058 -0.00025 0.00033 -0.01110 D402 -1.08464 0.00000 -0.00000 -0.00000 -0.00000 -1.08464 D403 1.01154 0.00000 -0.00006 0.00004 -0.00002 1.01151 D404 3.10838 -0.00000 -0.00003 0.00001 -0.00002 3.10837 D405 2.05381 0.00000 -0.00045 0.00022 -0.00023 2.05358 D406 -2.13320 0.00000 -0.00051 0.00026 -0.00025 -2.13345 D407 -0.03635 0.00000 -0.00048 0.00023 -0.00025 -0.03660 D408 -3.12889 0.00000 -0.00010 0.00007 -0.00002 -3.12891 D409 0.00037 0.00000 0.00007 -0.00005 0.00002 0.00039 D410 0.03004 0.00000 -0.00042 0.00023 -0.00019 0.02985 D411 -3.12388 -0.00000 -0.00026 0.00011 -0.00015 -3.12403 D412 -1.84710 -0.00002 -0.00147 0.00058 -0.00090 -1.84799 D413 0.30646 -0.00000 -0.00152 0.00067 -0.00084 0.30561 D414 2.35235 0.00000 -0.00170 0.00083 -0.00087 2.35148 D415 1.27259 -0.00002 -0.00106 0.00037 -0.00068 1.27190 D416 -2.85704 -0.00000 -0.00110 0.00047 -0.00063 -2.85767 D417 -0.81115 0.00001 -0.00128 0.00063 -0.00065 -0.81180 D418 -2.20600 0.00002 -0.00082 0.00041 -0.00041 -2.20641 D419 -0.14941 -0.00000 -0.00016 -0.00023 -0.00039 -0.14981 D420 1.91207 0.00001 -0.00048 0.00004 -0.00044 1.91163 D421 1.92748 0.00001 -0.00076 0.00032 -0.00044 1.92704 D422 -2.29912 -0.00001 -0.00010 -0.00032 -0.00042 -2.29954 D423 -0.23764 0.00000 -0.00041 -0.00005 -0.00046 -0.23810 D424 -0.09583 0.00001 -0.00081 0.00032 -0.00049 -0.09632 D425 1.96076 -0.00001 -0.00015 -0.00032 -0.00047 1.96029 D426 -2.26094 -0.00000 -0.00046 -0.00005 -0.00052 -2.26146 D427 0.63037 0.00002 0.00175 -0.00062 0.00112 0.63150 D428 -2.54460 -0.00003 0.00174 -0.00093 0.00081 -2.54378 D429 -1.47299 0.00003 0.00174 -0.00046 0.00128 -1.47171 D430 1.63523 -0.00002 0.00173 -0.00077 0.00097 1.63619 D431 2.81185 0.00004 0.00104 0.00000 0.00104 2.81289 D432 -0.36311 -0.00001 0.00104 -0.00031 0.00073 -0.36238 D433 -0.62037 0.00000 0.00054 0.00373 0.00427 -0.61610 D434 1.45346 0.00001 0.00044 0.00393 0.00436 1.45783 D435 -2.75658 -0.00001 0.00033 0.00361 0.00394 -2.75265 D436 2.53327 0.00003 0.00175 0.00288 0.00463 2.53789 D437 -1.67609 0.00003 0.00165 0.00307 0.00473 -1.67136 D438 0.39706 0.00002 0.00155 0.00275 0.00430 0.40135 D439 -2.48320 -0.00001 -0.00240 -0.00055 -0.00295 -2.48615 D440 -0.35570 -0.00001 -0.00262 -0.00054 -0.00317 -0.35887 D441 1.75306 0.00000 -0.00323 -0.00021 -0.00344 1.74963 D442 0.65390 -0.00001 -0.00331 -0.00013 -0.00344 0.65046 D443 2.78140 -0.00001 -0.00353 -0.00012 -0.00365 2.77774 D444 -1.39303 0.00000 -0.00414 0.00021 -0.00393 -1.39695 D445 -1.47414 -0.00001 -0.00190 -0.00075 -0.00265 -1.47679 D446 0.62495 -0.00000 -0.00154 -0.00085 -0.00240 0.62255 D447 2.73612 0.00002 -0.00189 -0.00047 -0.00236 2.73376 D448 1.64842 -0.00003 -0.00244 -0.00031 -0.00276 1.64566 D449 -2.53568 -0.00002 -0.00209 -0.00042 -0.00250 -2.53818 D450 -0.42450 0.00000 -0.00243 -0.00004 -0.00247 -0.42697 Item Value Threshold Converged? Maximum Force 0.000177 0.002500 YES RMS Force 0.000025 0.001667 YES Maximum Displacement 0.018606 0.010000 NO RMS Displacement 0.002139 0.006667 YES Predicted change in Energy=-1.294013D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 07:46:54 2025, MaxMem= 4026531840 cpu: 7.5 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.447351 6.378687 18.197336 2 1 0 21.883151 5.447347 18.191436 3 6 0 21.301633 6.940948 19.542970 4 1 0 20.235743 7.043640 19.770676 5 6 0 21.955553 5.982232 20.585100 6 1 0 23.046966 6.051209 20.482004 7 1 0 21.694716 6.356829 21.579138 8 6 0 21.519332 4.563515 20.390117 9 7 0 22.016948 3.830487 19.322340 10 6 0 21.340189 2.689614 19.368566 11 1 0 21.497193 1.873710 18.679865 12 7 0 20.438796 2.612310 20.396413 13 6 0 20.560344 3.816939 21.043771 14 1 0 19.963597 4.061122 21.908166 15 6 0 21.897692 8.346561 19.697185 16 8 0 21.640700 9.048070 20.668543 17 7 0 13.096593 3.043108 26.324390 18 1 0 13.587096 2.946327 27.207038 19 6 0 13.926383 2.846295 25.136879 20 1 0 14.232554 3.810904 24.719520 21 6 0 15.165305 2.010538 25.514377 22 1 0 14.846757 1.058969 25.952978 23 1 0 15.743193 1.778076 24.615929 24 16 0 16.292619 2.808689 26.721461 25 6 0 13.196412 2.115490 23.992527 26 8 0 13.508955 2.378427 22.828230 27 7 0 12.171770 3.576614 20.063192 28 1 0 12.904863 4.242353 20.267640 29 6 0 12.321926 2.752535 18.877541 30 1 0 11.489950 2.941976 18.191222 31 6 0 13.668284 3.027307 18.183522 32 1 0 14.489346 2.728219 18.841919 33 1 0 13.716418 2.420073 17.275975 34 16 0 13.895893 4.811007 17.779996 35 6 0 12.251546 1.241912 19.182894 36 8 0 11.758566 0.465724 18.355664 37 7 0 12.821020 0.844870 20.343473 38 1 0 13.073178 1.529900 21.057920 39 6 0 12.848459 -0.568204 20.725650 40 1 0 12.981017 -1.143071 19.805245 41 6 0 14.003194 -0.894003 21.689639 42 1 0 13.878022 -0.324025 22.613533 43 1 0 13.900207 -1.954588 21.954915 44 6 0 15.363619 -0.648415 21.114094 45 7 0 15.906054 -1.469597 20.142383 46 6 0 17.099753 -0.951085 19.918123 47 1 0 17.815580 -1.365691 19.224020 48 7 0 17.400641 0.154077 20.696468 49 6 0 16.274588 0.341973 21.446493 50 1 0 16.177220 1.155621 22.146612 51 6 0 11.466514 -0.889911 21.330548 52 8 0 11.220838 -0.841262 22.540709 53 26 0 19.019216 1.252497 20.646925 54 6 0 20.754031 -1.046740 18.813578 55 6 0 20.302882 0.027341 23.509761 56 6 0 17.262438 3.625422 22.442214 57 6 0 17.697050 2.536117 17.749832 58 7 0 20.262408 -0.183443 21.067094 59 6 0 20.907790 -1.045045 20.189541 60 6 0 21.757296 -1.984831 20.909316 61 6 0 21.617220 -1.682289 22.239122 62 6 0 20.693127 -0.563860 22.321619 63 6 0 22.260982 -2.360540 23.408915 64 6 0 22.613778 -3.037733 20.269271 65 6 0 24.045836 -2.560090 19.898494 66 6 0 25.121092 -2.798518 20.985105 67 8 0 26.245692 -2.278181 20.760542 68 8 0 24.853484 -3.510330 21.991929 69 7 0 18.815339 1.741525 22.610127 70 6 0 19.427483 1.103948 23.649697 71 6 0 19.051754 1.690245 24.916922 72 6 0 18.186697 2.720690 24.620653 73 6 0 18.048770 2.734142 23.169648 74 6 0 19.545956 1.219573 26.254516 75 6 0 17.501682 3.673379 25.555965 76 6 0 18.453992 4.494498 26.437775 77 7 0 17.732045 2.811023 20.179947 78 6 0 17.116311 3.658471 21.057396 79 6 0 16.274767 4.604993 20.355386 80 6 0 16.408176 4.316180 19.015475 81 6 0 17.318092 3.177398 18.938354 82 6 0 15.421056 5.637152 21.034805 83 6 0 15.772995 4.978302 17.826883 84 6 0 16.084441 6.477414 17.686570 85 7 0 19.176882 0.805827 18.665009 86 6 0 18.539834 1.447112 17.622487 87 6 0 18.904804 0.833146 16.353857 88 6 0 19.778232 -0.178967 16.643918 89 6 0 19.928047 -0.169760 18.099763 90 6 0 18.389055 1.264735 15.013363 91 6 0 20.465945 -1.156589 15.740207 92 6 0 19.881257 -2.597445 15.804653 93 6 0 20.973556 -3.693482 16.101779 94 8 0 21.889188 -3.348903 16.894540 95 8 0 20.770370 -4.791027 15.536199 96 1 0 17.299406 1.146800 14.938818 97 1 0 18.613180 2.320270 14.805788 98 1 0 18.837759 0.668814 14.213091 99 1 0 14.819377 5.179228 21.831659 100 1 0 16.025208 6.429041 21.498794 101 1 0 14.734244 6.113416 20.331205 102 1 0 19.643715 0.128484 26.280218 103 1 0 20.535356 1.634643 26.493928 104 1 0 18.857310 1.503408 27.054754 105 1 0 22.548072 -1.638697 24.184126 106 1 0 21.575552 -3.082976 23.877785 107 1 0 23.164319 -2.894026 23.087347 108 1 0 19.154842 -2.675334 16.625004 109 1 0 19.343892 -2.851893 14.885652 110 1 0 15.732224 7.047180 18.551046 111 1 0 17.165410 6.631906 17.597639 112 1 0 15.604924 6.887465 16.789561 113 1 0 19.054142 3.855756 27.091840 114 1 0 19.141081 5.056406 25.796043 115 1 0 17.899069 5.205513 27.060708 116 1 0 24.366587 -3.100138 18.998735 117 1 0 24.054861 -1.498507 19.626753 118 1 0 20.430277 -0.786545 14.708276 119 1 0 21.521891 -1.232083 16.021777 120 1 0 22.723704 -3.883908 20.953938 121 1 0 22.134397 -3.403144 19.353564 122 1 0 17.280356 2.919842 16.825107 123 1 0 16.703059 4.369960 22.997478 124 1 0 20.727630 -0.387594 24.416619 125 1 0 21.296202 -1.797646 18.236111 126 1 0 16.122166 4.487308 16.916386 127 1 0 16.891572 4.376187 24.983827 128 6 0 20.460856 6.586520 17.266038 129 8 0 19.631634 7.489191 17.360023 130 6 0 20.463734 5.595990 16.110475 131 1 0 21.476492 5.294235 15.824212 132 1 0 19.925842 4.690138 16.417461 133 1 0 19.949239 6.037701 15.254298 134 7 0 22.787302 8.711867 18.726389 135 1 0 22.809858 8.177940 17.869109 136 1 0 23.104874 9.670338 18.722154 137 6 0 12.048701 3.934571 26.302331 138 8 0 11.600875 4.400526 25.264061 139 6 0 11.478100 4.297177 27.667331 140 1 0 10.393567 4.396673 27.580169 141 1 0 11.716328 3.560871 28.441759 142 1 0 11.879183 5.269404 27.977449 143 7 0 12.331958 1.150465 24.358756 144 1 0 11.917777 0.510649 23.671476 145 1 0 12.112309 1.027916 25.336138 146 6 0 10.967456 3.679854 20.704556 147 8 0 10.008063 2.978872 20.393335 148 6 0 10.917588 4.696291 21.832878 149 1 0 11.287709 4.256480 22.764833 150 1 0 11.525423 5.582591 21.617951 151 1 0 9.878422 4.997003 21.983264 152 7 0 10.524565 -1.201763 20.400848 153 1 0 10.718938 -0.900421 19.444828 154 1 0 9.562702 -1.159867 20.715770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243382 0.0160325 0.0153262 Leave Link 202 at Tue Apr 1 07:46:55 2025, MaxMem= 4026531840 cpu: 0.0 elap: 0.0 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18656.6039439369 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 07:46:55 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74622 LenP2D= 215281. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1281 1289 1297 1303 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 07:46:58 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 07:46:58 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000358 0.000821 -0.000553 Rot= 1.000000 -0.000006 0.000007 0.000003 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 07:47:00 2025, MaxMem= 4026531840 cpu: 29.6 elap: 1.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80101676485 DIIS: error= 1.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80101676485 IErMin= 1 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 2.01D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=8.02D-04 OVMax= 1.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.55D-06 CP: 1.00D+00 E= -4819.80105328272 Delta-E= -0.000036517875 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80105328272 IErMin= 2 ErrMin= 3.16D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-07 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-01 0.103D+01 Coeff: -0.336D-01 0.103D+01 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=4.02D-03 DE=-3.65D-05 OVMax= 1.75D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 6.79D-01 E= -4819.80079211953 Delta-E= 0.000261163190 Rises=F Damp=F DIIS: error= 7.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80105328272 IErMin= 2 ErrMin= 3.16D-05 ErrMax= 7.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 8.54D-07 IDIUse=3 WtCom= 2.73D-01 WtEn= 7.27D-01 Coeff-Com: -0.623D-01 0.102D+01 0.447D-01 Coeff-En: 0.000D+00 0.976D+00 0.242D-01 Coeff: -0.170D-01 0.987D+00 0.298D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.35D-06 MaxDP=2.72D-03 DE= 2.61D-04 OVMax= 1.06D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.99D-07 CP: 1.00D+00 9.13D-01 3.88D-01 E= -4819.80102451956 Delta-E= -0.000232400027 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80105328272 IErMin= 2 ErrMin= 3.16D-05 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 8.54D-07 IDIUse=3 WtCom= 3.97D-01 WtEn= 6.03D-01 Coeff-Com: -0.557D-01 0.760D+00-0.875D-01 0.383D+00 Coeff-En: 0.000D+00 0.887D+00 0.000D+00 0.113D+00 Coeff: -0.221D-01 0.837D+00-0.347D-01 0.220D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=1.10D-03 DE=-2.32D-04 OVMax= 5.77D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.03D-07 CP: 1.00D+00 1.05D+00 6.11D-02 7.23D-01 E= -4819.80105425478 Delta-E= -0.000029735220 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4819.80105425478 IErMin= 5 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 8.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-01 0.506D+00-0.329D-01 0.157D+00 0.411D+00 Coeff: -0.405D-01 0.506D+00-0.329D-01 0.157D+00 0.411D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.95D-04 DE=-2.97D-05 OVMax= 1.14D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.06D+00 7.57D-02 3.49D-01 -1.42D-01 E= -4819.80105374862 Delta-E= 0.000000506156 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4819.80105425478 IErMin= 5 ErrMin= 1.16D-05 ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-07 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.334D+00-0.141D-01 0.661D-01 0.464D+00 0.179D+00 Coeff: -0.280D-01 0.334D+00-0.141D-01 0.661D-01 0.464D+00 0.179D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=2.46D-04 DE= 5.06D-07 OVMax= 1.57D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.41D-07 CP: 1.00D+00 1.06D+00 6.49D-02 5.15D-01 9.43D-01 CP: -2.76D-01 E= -4819.80105422332 Delta-E= -0.000000474702 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -4819.80105425478 IErMin= 5 ErrMin= 1.16D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.131D+00-0.411D-02 0.755D-03 0.349D+00 0.250D+00 Coeff-Com: 0.285D+00 Coeff: -0.121D-01 0.131D+00-0.411D-02 0.755D-03 0.349D+00 0.250D+00 Coeff: 0.285D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=1.23D-04 DE=-4.75D-07 OVMax= 7.94D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.07D+00 5.45D-02 5.18D-01 5.95D-01 CP: 2.67D-01 3.24D-01 E= -4819.80105444359 Delta-E= -0.000000220265 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80105444359 IErMin= 8 ErrMin= 4.27D-06 ErrMax= 4.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-02 0.460D-01 0.211D-03-0.138D-01 0.207D+00 0.167D+00 Coeff-Com: 0.241D+00 0.357D+00 Coeff: -0.481D-02 0.460D-01 0.211D-03-0.138D-01 0.207D+00 0.167D+00 Coeff: 0.241D+00 0.357D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=2.17D-05 DE=-2.20D-07 OVMax= 6.76D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.06D-08 CP: 1.00D+00 1.07D+00 5.36D-02 4.95D-01 6.79D-01 CP: 2.33D-01 4.50D-01 5.77D-01 E= -4819.80105445499 Delta-E= -0.000000011405 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80105445499 IErMin= 9 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-03-0.104D-02 0.107D-02-0.891D-02 0.666D-01 0.622D-01 Coeff-Com: 0.125D+00 0.287D+00 0.468D+00 Coeff: -0.445D-03-0.104D-02 0.107D-02-0.891D-02 0.666D-01 0.622D-01 Coeff: 0.125D+00 0.287D+00 0.468D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=1.12D-05 DE=-1.14D-08 OVMax= 4.59D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.10D-08 CP: 1.00D+00 1.07D+00 5.56D-02 5.04D-01 6.92D-01 CP: 2.44D-01 4.81D-01 7.94D-01 8.02D-01 E= -4819.80105445660 Delta-E= -0.000000001608 Rises=F Damp=F DIIS: error= 8.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80105445660 IErMin=10 ErrMin= 8.50D-07 ErrMax= 8.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.603D-03-0.988D-02-0.328D-04-0.137D-02 0.575D-02 0.678D-02 Coeff-Com: 0.453D-01 0.119D+00 0.341D+00 0.493D+00 Coeff: 0.603D-03-0.988D-02-0.328D-04-0.137D-02 0.575D-02 0.678D-02 Coeff: 0.453D-01 0.119D+00 0.341D+00 0.493D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=6.19D-06 DE=-1.61D-09 OVMax= 2.91D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.07D+00 5.48D-02 5.08D-01 7.10D-01 CP: 2.44D-01 5.10D-01 8.79D-01 1.06D+00 1.08D+00 E= -4819.80105445821 Delta-E= -0.000000001604 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80105445821 IErMin=11 ErrMin= 4.45D-07 ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 3.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-03-0.759D-02-0.374D-03 0.210D-02-0.117D-01-0.118D-01 Coeff-Com: 0.869D-02 0.175D-01 0.167D+00 0.367D+00 0.468D+00 Coeff: 0.578D-03-0.759D-02-0.374D-03 0.210D-02-0.117D-01-0.118D-01 Coeff: 0.869D-02 0.175D-01 0.167D+00 0.367D+00 0.468D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=5.14D-06 DE=-1.60D-09 OVMax= 2.50D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.49D-09 CP: 1.00D+00 1.07D+00 5.53D-02 5.04D-01 7.20D-01 CP: 2.48D-01 5.31D-01 9.52D-01 1.20D+00 1.41D+00 CP: 8.16D-01 E= -4819.80105445780 Delta-E= 0.000000000411 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4819.80105445821 IErMin=12 ErrMin= 3.73D-07 ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.603D-03-0.871D-03 0.478D-02-0.145D-01-0.177D-01 Coeff-Com: -0.156D-01-0.668D-01-0.436D-01 0.579D-02 0.431D+00 0.719D+00 Coeff: 0.137D-03-0.603D-03-0.871D-03 0.478D-02-0.145D-01-0.177D-01 Coeff: -0.156D-01-0.668D-01-0.436D-01 0.579D-02 0.431D+00 0.719D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=7.61D-06 DE= 4.11D-10 OVMax= 3.64D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.01D-09 CP: 1.00D+00 1.07D+00 5.55D-02 5.05D-01 7.34D-01 CP: 2.51D-01 5.61D-01 1.06D+00 1.44D+00 1.78D+00 CP: 1.29D+00 9.16D-01 E= -4819.80105445886 Delta-E= -0.000000001062 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80105445886 IErMin=13 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 7.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.392D-02-0.892D-03 0.433D-02-0.792D-02-0.129D-01 Coeff-Com: -0.189D-01-0.837D-01-0.137D+00-0.224D+00 0.170D+00 0.724D+00 Coeff-Com: 0.583D+00 Coeff: -0.199D-03 0.392D-02-0.892D-03 0.433D-02-0.792D-02-0.129D-01 Coeff: -0.189D-01-0.837D-01-0.137D+00-0.224D+00 0.170D+00 0.724D+00 Coeff: 0.583D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=6.44D-06 DE=-1.06D-09 OVMax= 3.07D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.45D-09 CP: 1.00D+00 1.07D+00 5.55D-02 5.05D-01 7.48D-01 CP: 2.55D-01 5.85D-01 1.15D+00 1.63D+00 2.13D+00 CP: 1.61D+00 1.46D+00 6.86D-01 E= -4819.80105445857 Delta-E= 0.000000000284 Rises=F Damp=F DIIS: error= 8.37D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4819.80105445886 IErMin=14 ErrMin= 8.37D-08 ErrMax= 8.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 3.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03 0.330D-02-0.539D-03 0.219D-02-0.153D-02-0.555D-02 Coeff-Com: -0.857D-02-0.468D-01-0.893D-01-0.180D+00 0.179D-01 0.358D+00 Coeff-Com: 0.459D+00 0.492D+00 Coeff: -0.201D-03 0.330D-02-0.539D-03 0.219D-02-0.153D-02-0.555D-02 Coeff: -0.857D-02-0.468D-01-0.893D-01-0.180D+00 0.179D-01 0.358D+00 Coeff: 0.459D+00 0.492D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.53D-06 DE= 2.84D-10 OVMax= 1.22D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.43D-09 CP: 1.00D+00 1.07D+00 5.55D-02 5.05D-01 7.55D-01 CP: 2.54D-01 5.97D-01 1.18D+00 1.70D+00 2.27D+00 CP: 1.74D+00 1.59D+00 9.90D-01 7.00D-01 E= -4819.80105445809 Delta-E= 0.000000000484 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4819.80105445886 IErMin=15 ErrMin= 4.76D-08 ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.155D-02-0.268D-03 0.756D-03 0.605D-03-0.116D-02 Coeff-Com: -0.205D-02-0.158D-01-0.347D-01-0.852D-01-0.275D-01 0.858D-01 Coeff-Com: 0.193D+00 0.373D+00 0.511D+00 Coeff: -0.103D-03 0.155D-02-0.268D-03 0.756D-03 0.605D-03-0.116D-02 Coeff: -0.205D-02-0.158D-01-0.347D-01-0.852D-01-0.275D-01 0.858D-01 Coeff: 0.193D+00 0.373D+00 0.511D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=5.04D-09 MaxDP=1.12D-06 DE= 4.84D-10 OVMax= 5.14D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.31D-09 CP: 1.00D+00 1.07D+00 5.55D-02 5.05D-01 7.57D-01 CP: 2.55D-01 6.00D-01 1.19D+00 1.73D+00 2.32D+00 CP: 1.80D+00 1.67D+00 1.05D+00 9.46D-01 9.10D-01 E= -4819.80105445880 Delta-E= -0.000000000709 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -4819.80105445886 IErMin=16 ErrMin= 2.35D-08 ErrMax= 2.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-13 BMatP= 2.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-04 0.237D-03-0.965D-04 0.501D-04 0.842D-03 0.552D-03 Coeff-Com: 0.100D-02 0.899D-03-0.448D-03-0.147D-01-0.221D-01-0.336D-01 Coeff-Com: 0.179D-01 0.155D+00 0.382D+00 0.512D+00 Coeff: -0.223D-04 0.237D-03-0.965D-04 0.501D-04 0.842D-03 0.552D-03 Coeff: 0.100D-02 0.899D-03-0.448D-03-0.147D-01-0.221D-01-0.336D-01 Coeff: 0.179D-01 0.155D+00 0.382D+00 0.512D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.92D-09 MaxDP=4.08D-07 DE=-7.09D-10 OVMax= 1.75D-06 SCF Done: E(RB3LYP) = -4819.80105446 A.U. after 16 cycles NFock= 16 Conv=0.19D-08 -V/T= 2.0168 KE= 4.740364850084D+03 PE=-4.868140152718D+04 EE= 2.046463167870D+04 Leave Link 502 at Tue Apr 1 07:53:01 2025, MaxMem= 4026531840 cpu: 6486.8 elap: 361.2 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 07:53:01 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74622 LenP2D= 215281. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 07:53:02 2025, MaxMem= 4026531840 cpu: 13.0 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 07:53:02 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 07:54:21 2025, MaxMem= 4026531840 cpu: 1412.1 elap: 78.6 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61695092D+01 1.77928804D+00-7.27828360D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000063140 0.000046993 -0.000043435 2 1 -0.000032002 -0.000037117 0.000012855 3 6 -0.000010704 -0.000005274 0.000050608 4 1 -0.000000156 0.000002151 0.000000768 5 6 -0.000000785 0.000003401 0.000001819 6 1 -0.000002788 -0.000001426 0.000006895 7 1 -0.000006222 0.000005645 0.000001637 8 6 -0.000037791 0.000042328 0.000001730 9 7 0.000005464 -0.000055444 -0.000017719 10 6 0.000026672 0.000042271 -0.000033499 11 1 -0.000000554 -0.000006006 0.000002638 12 7 -0.000006782 -0.000022241 0.000046064 13 6 0.000001171 -0.000004330 -0.000016275 14 1 -0.000009949 0.000010113 -0.000004563 15 6 0.000008436 -0.000042524 0.000031858 16 8 -0.000013016 0.000003757 -0.000008431 17 7 0.000013919 0.000028906 0.000016384 18 1 -0.000002769 -0.000001628 -0.000005515 19 6 0.000023895 -0.000010009 -0.000010610 20 1 -0.000005607 -0.000000936 -0.000005873 21 6 -0.000024996 -0.000000977 0.000002516 22 1 0.000003289 -0.000001816 -0.000010294 23 1 0.000005231 0.000000351 -0.000003034 24 16 0.000004961 0.000013130 0.000004173 25 6 -0.000014534 0.000008860 0.000010232 26 8 0.000002058 -0.000007210 0.000002174 27 7 0.000032145 0.000034787 -0.000024164 28 1 -0.000007014 -0.000017615 0.000004543 29 6 -0.000041510 -0.000015493 0.000012962 30 1 0.000003403 -0.000000024 0.000001265 31 6 0.000013915 0.000002730 -0.000011709 32 1 -0.000003320 -0.000006443 -0.000000475 33 1 -0.000002992 -0.000004436 0.000001552 34 16 -0.000002940 -0.000007525 0.000019925 35 6 0.000036845 0.000030366 -0.000013660 36 8 0.000005484 -0.000001426 -0.000007410 37 7 -0.000043873 -0.000017763 0.000021085 38 1 0.000008086 -0.000002381 0.000004685 39 6 0.000039722 -0.000004711 0.000001420 40 1 0.000002058 -0.000010485 -0.000002863 41 6 -0.000021162 -0.000012429 -0.000011121 42 1 0.000002500 -0.000004964 0.000001339 43 1 0.000005517 -0.000002502 -0.000002651 44 6 0.000015203 0.000047725 0.000009921 45 7 0.000018092 -0.000027115 -0.000008086 46 6 -0.000011864 -0.000000616 0.000031216 47 1 -0.000001236 0.000000385 -0.000005083 48 7 0.000043904 0.000024541 -0.000101171 49 6 -0.000055992 -0.000000416 0.000051199 50 1 0.000012313 -0.000001993 -0.000007966 51 6 -0.000027616 0.000076068 -0.000012983 52 8 0.000007073 -0.000018531 0.000011573 53 26 0.000036429 -0.000095631 0.000108182 54 6 -0.000002412 -0.000026370 0.000011141 55 6 -0.000018781 0.000014431 -0.000007692 56 6 0.000010645 -0.000001627 0.000017515 57 6 -0.000003469 -0.000003260 0.000014246 58 7 0.000005136 0.000017921 -0.000079079 59 6 -0.000003357 0.000050254 0.000004533 60 6 0.000046406 -0.000023596 0.000026553 61 6 -0.000062390 0.000015411 0.000023356 62 6 0.000021054 -0.000036379 0.000028032 63 6 -0.000011301 -0.000011369 -0.000004141 64 6 -0.000043237 -0.000029907 -0.000010183 65 6 0.000009268 0.000006403 0.000005503 66 6 0.000038635 0.000032525 0.000006867 67 8 -0.000071299 -0.000044380 0.000002073 68 8 0.000028940 -0.000003302 0.000013456 69 7 -0.000038666 0.000037406 -0.000044249 70 6 0.000048650 0.000008315 -0.000001697 71 6 -0.000006064 -0.000001342 -0.000006892 72 6 0.000002561 -0.000011432 0.000015677 73 6 0.000005702 -0.000013652 -0.000012948 74 6 -0.000004686 -0.000000097 0.000004240 75 6 -0.000020232 -0.000002982 -0.000010813 76 6 0.000019274 -0.000003916 0.000009109 77 7 -0.000042977 0.000053374 0.000052769 78 6 0.000000052 0.000011999 -0.000025404 79 6 -0.000034886 -0.000027732 -0.000030986 80 6 0.000022172 0.000033954 0.000007303 81 6 0.000028689 -0.000050207 -0.000010594 82 6 0.000019172 0.000014003 0.000001341 83 6 -0.000006280 0.000014905 -0.000002888 84 6 0.000012057 0.000003861 0.000001791 85 7 -0.000000481 -0.000011903 -0.000013934 86 6 0.000010637 0.000046993 0.000021732 87 6 0.000015422 -0.000038907 -0.000066427 88 6 -0.000022661 0.000036043 0.000054380 89 6 -0.000021534 -0.000006830 -0.000058108 90 6 -0.000009235 0.000010233 0.000029438 91 6 -0.000010176 -0.000047624 0.000000347 92 6 0.000032798 0.000078889 -0.000060320 93 6 0.000030548 -0.000125365 -0.000051975 94 8 0.000028786 0.000100866 0.000089944 95 8 -0.000071970 0.000044941 -0.000016678 96 1 0.000000252 0.000000635 -0.000000323 97 1 0.000002873 -0.000000587 -0.000003208 98 1 0.000001703 -0.000001880 -0.000006377 99 1 -0.000003100 0.000008554 0.000009930 100 1 0.000002499 -0.000001900 -0.000003574 101 1 -0.000008744 -0.000011804 0.000004086 102 1 0.000000375 0.000002512 0.000000985 103 1 0.000002044 -0.000000556 -0.000000842 104 1 0.000001539 -0.000000837 -0.000001762 105 1 -0.000003791 0.000009186 0.000000981 106 1 0.000010118 0.000003650 0.000007652 107 1 0.000003771 -0.000001590 -0.000012593 108 1 0.000007489 -0.000021714 0.000015578 109 1 -0.000007756 -0.000016846 0.000018427 110 1 -0.000004753 0.000005283 -0.000001563 111 1 0.000005724 -0.000012400 -0.000003054 112 1 -0.000007324 -0.000001714 -0.000002667 113 1 -0.000003865 0.000006035 0.000000006 114 1 -0.000009462 -0.000001665 -0.000005738 115 1 -0.000000521 0.000002742 0.000002498 116 1 0.000006099 0.000005584 -0.000022428 117 1 -0.000003983 -0.000002289 -0.000016065 118 1 -0.000004663 0.000001212 0.000002820 119 1 0.000006722 -0.000019997 0.000007826 120 1 0.000014814 0.000026090 0.000001870 121 1 0.000012873 0.000012181 -0.000009838 122 1 0.000002195 0.000007471 0.000000774 123 1 -0.000009613 -0.000006721 0.000003186 124 1 -0.000001563 -0.000004612 0.000000749 125 1 0.000013579 -0.000006246 -0.000011719 126 1 0.000005632 0.000001768 -0.000003697 127 1 0.000002984 -0.000003245 -0.000003731 128 6 -0.000012823 0.000014339 -0.000034697 129 8 -0.000015177 -0.000015648 0.000020941 130 6 0.000028963 -0.000010757 0.000011610 131 1 -0.000002936 -0.000007687 0.000015106 132 1 -0.000019031 -0.000000552 -0.000002442 133 1 -0.000008784 0.000010709 0.000002734 134 7 0.000053812 0.000006103 -0.000014077 135 1 -0.000011106 0.000000262 -0.000005899 136 1 -0.000026461 0.000009722 -0.000010673 137 6 -0.000035805 -0.000069633 -0.000043899 138 8 0.000005655 0.000018556 0.000024040 139 6 0.000027151 -0.000017086 0.000020704 140 1 0.000011471 0.000017578 -0.000013598 141 1 -0.000015007 0.000009063 0.000005773 142 1 -0.000011073 0.000010228 0.000002640 143 7 0.000038081 0.000003429 0.000002745 144 1 -0.000010156 -0.000010668 -0.000000802 145 1 -0.000016337 -0.000002216 -0.000001969 146 6 -0.000010323 0.000012195 0.000017327 147 8 0.000000005 -0.000017545 0.000002749 148 6 0.000020952 0.000057948 -0.000061968 149 1 -0.000017074 -0.000019408 0.000019029 150 1 0.000002222 -0.000023125 0.000016961 151 1 0.000001029 -0.000015466 0.000016458 152 7 0.000012340 -0.000037503 0.000021250 153 1 -0.000003877 0.000007721 -0.000005591 154 1 -0.000003122 0.000007523 -0.000003608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125365 RMS 0.000024760 Leave Link 716 at Tue Apr 1 07:54:21 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134483 RMS 0.000015930 Search for a local minimum. Step number 53 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15930D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 DE= -1.55D-06 DEPred=-1.29D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 1.1382D+00 6.8849D-02 Trust test= 1.20D+00 RLast= 2.29D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 0 ITU= -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00011 0.00055 0.00070 0.00088 0.00211 Eigenvalues --- 0.00251 0.00266 0.00280 0.00323 0.00345 Eigenvalues --- 0.00373 0.00447 0.00466 0.00479 0.00498 Eigenvalues --- 0.00565 0.00598 0.00621 0.00694 0.00726 Eigenvalues --- 0.00750 0.00768 0.00782 0.00799 0.00830 Eigenvalues --- 0.00944 0.00957 0.00998 0.01017 0.01087 Eigenvalues --- 0.01157 0.01273 0.01289 0.01316 0.01328 Eigenvalues --- 0.01353 0.01372 0.01396 0.01409 0.01429 Eigenvalues --- 0.01442 0.01477 0.01489 0.01520 0.01553 Eigenvalues --- 0.01565 0.01578 0.01616 0.01663 0.01698 Eigenvalues --- 0.01718 0.01760 0.01793 0.01840 0.01866 Eigenvalues --- 0.01898 0.01902 0.01913 0.01942 0.01949 Eigenvalues --- 0.01960 0.01966 0.01989 0.02005 0.02017 Eigenvalues --- 0.02049 0.02062 0.02066 0.02077 0.02097 Eigenvalues --- 0.02131 0.02134 0.02154 0.02162 0.02175 Eigenvalues --- 0.02194 0.02198 0.02213 0.02227 0.02315 Eigenvalues --- 0.02370 0.02396 0.02448 0.02484 0.02563 Eigenvalues --- 0.02602 0.02722 0.02891 0.02942 0.03073 Eigenvalues --- 0.03151 0.03183 0.03245 0.03376 0.03578 Eigenvalues --- 0.03653 0.03881 0.03926 0.03946 0.04184 Eigenvalues --- 0.04218 0.04431 0.04482 0.04596 0.04654 Eigenvalues --- 0.04774 0.04777 0.04853 0.04961 0.04997 Eigenvalues --- 0.05067 0.05187 0.05203 0.05340 0.05365 Eigenvalues --- 0.05412 0.05420 0.05426 0.05453 0.05522 Eigenvalues --- 0.05603 0.05644 0.05655 0.05749 0.05783 Eigenvalues --- 0.05874 0.05983 0.06009 0.06081 0.06180 Eigenvalues --- 0.06290 0.06395 0.06689 0.06724 0.06924 Eigenvalues --- 0.06943 0.06974 0.07000 0.07084 0.07101 Eigenvalues --- 0.07112 0.07178 0.07195 0.07204 0.07213 Eigenvalues --- 0.07260 0.07283 0.07361 0.07386 0.07565 Eigenvalues --- 0.07568 0.07684 0.08022 0.08567 0.09233 Eigenvalues --- 0.09430 0.09511 0.09535 0.09606 0.09657 Eigenvalues --- 0.09777 0.09930 0.10589 0.11099 0.11284 Eigenvalues --- 0.11544 0.11734 0.12086 0.12284 0.12985 Eigenvalues --- 0.13049 0.13086 0.13306 0.13368 0.13477 Eigenvalues --- 0.14006 0.14231 0.14478 0.14489 0.15324 Eigenvalues --- 0.15575 0.15727 0.15754 0.15821 0.15892 Eigenvalues --- 0.15920 0.15943 0.15962 0.15973 0.15978 Eigenvalues --- 0.15983 0.15990 0.15995 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16003 0.16004 0.16006 0.16008 0.16011 Eigenvalues --- 0.16015 0.16022 0.16023 0.16035 0.16041 Eigenvalues --- 0.16055 0.16065 0.16094 0.16103 0.16141 Eigenvalues --- 0.16188 0.16255 0.16332 0.16449 0.16849 Eigenvalues --- 0.17117 0.17369 0.17556 0.17731 0.18076 Eigenvalues --- 0.18476 0.18852 0.19098 0.19238 0.19464 Eigenvalues --- 0.19613 0.20068 0.20215 0.20241 0.20801 Eigenvalues --- 0.21104 0.21212 0.21565 0.21785 0.21912 Eigenvalues --- 0.22096 0.22412 0.22690 0.22778 0.22818 Eigenvalues --- 0.23037 0.23178 0.23279 0.23341 0.23510 Eigenvalues --- 0.23644 0.23748 0.23788 0.23815 0.23859 Eigenvalues --- 0.23882 0.23939 0.24142 0.24199 0.24459 Eigenvalues --- 0.24570 0.24585 0.24738 0.24777 0.24800 Eigenvalues --- 0.24830 0.24885 0.24924 0.24933 0.24964 Eigenvalues --- 0.24977 0.24983 0.24992 0.24997 0.25004 Eigenvalues --- 0.25021 0.25045 0.25055 0.25106 0.25112 Eigenvalues --- 0.25121 0.25226 0.25522 0.25609 0.25778 Eigenvalues --- 0.25922 0.26282 0.26402 0.26589 0.26784 Eigenvalues --- 0.27367 0.27586 0.27854 0.27925 0.28371 Eigenvalues --- 0.28460 0.28678 0.28744 0.28969 0.29156 Eigenvalues --- 0.29717 0.30303 0.30331 0.30571 0.30617 Eigenvalues --- 0.30963 0.31347 0.31501 0.32206 0.32347 Eigenvalues --- 0.32416 0.32470 0.32516 0.32604 0.32777 Eigenvalues --- 0.32962 0.33015 0.33188 0.33373 0.33871 Eigenvalues --- 0.33885 0.33907 0.33920 0.33935 0.33944 Eigenvalues --- 0.33970 0.33981 0.33984 0.34005 0.34031 Eigenvalues --- 0.34058 0.34086 0.34125 0.34141 0.34151 Eigenvalues --- 0.34181 0.34189 0.34192 0.34205 0.34205 Eigenvalues --- 0.34225 0.34235 0.34276 0.34284 0.34290 Eigenvalues --- 0.34312 0.34329 0.34335 0.34372 0.34377 Eigenvalues --- 0.34403 0.34415 0.34434 0.34447 0.34455 Eigenvalues --- 0.34471 0.34480 0.34484 0.34498 0.34512 Eigenvalues --- 0.34513 0.34530 0.34554 0.34583 0.34586 Eigenvalues --- 0.34623 0.34638 0.34738 0.34826 0.34938 Eigenvalues --- 0.35192 0.35517 0.35646 0.35714 0.35763 Eigenvalues --- 0.35832 0.36065 0.36120 0.36135 0.36289 Eigenvalues --- 0.36389 0.36509 0.36743 0.37443 0.37751 Eigenvalues --- 0.38771 0.38790 0.38856 0.39334 0.39722 Eigenvalues --- 0.39934 0.40702 0.41590 0.42016 0.42479 Eigenvalues --- 0.42954 0.43201 0.43985 0.44691 0.44800 Eigenvalues --- 0.45147 0.45260 0.45302 0.45321 0.45455 Eigenvalues --- 0.45636 0.45712 0.45958 0.46032 0.46063 Eigenvalues --- 0.46209 0.46580 0.47082 0.47408 0.47832 Eigenvalues --- 0.47944 0.48605 0.48656 0.48915 0.49029 Eigenvalues --- 0.49233 0.50223 0.50600 0.50831 0.50890 Eigenvalues --- 0.51552 0.51665 0.52376 0.52582 0.53338 Eigenvalues --- 0.53931 0.54301 0.56668 0.58889 0.61675 Eigenvalues --- 0.62151 0.63309 0.76717 0.79166 0.81119 Eigenvalues --- 0.81891 0.90660 0.90826 0.91647 0.92102 Eigenvalues --- 0.92991 0.93502 0.93725 1.00643 1.49102 Eigenvalues --- 4.01371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.52332670D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.55D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2060025560D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 9.82D-08 Info= 0 Equed=N FErr= 3.88D-10 BErr= 4.19D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 7.93D-07 Info= 0 Equed=N FErr= 1.31D-11 BErr= 8.76D-17 RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.12731 -0.36073 -1.02207 -0.02865 0.21532 RFO-DIIS coefs: 0.17198 0.03711 -0.29874 0.15846 0.00000 Iteration 1 RMS(Cart)= 0.00309791 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ITry= 1 IFail=0 DXMaxC= 2.57D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94316 0.00002 0.00007 0.00001 0.00008 1.94324 R2 2.76966 0.00002 -0.00006 0.00009 0.00003 2.76969 R3 2.59360 0.00001 0.00031 -0.00011 0.00020 2.59380 R4 2.06881 0.00000 -0.00001 0.00001 -0.00000 2.06881 R5 2.94748 -0.00003 0.00031 -0.00017 0.00014 2.94762 R6 2.89986 -0.00002 0.00009 -0.00006 0.00003 2.89990 R7 2.07575 -0.00000 -0.00004 0.00002 -0.00002 2.07573 R8 2.06704 0.00000 -0.00001 0.00000 -0.00001 2.06704 R9 2.82896 -0.00002 -0.00002 0.00000 -0.00002 2.82894 R10 2.62196 0.00004 -0.00005 0.00007 0.00002 2.62197 R11 2.60775 -0.00002 0.00004 -0.00003 0.00001 2.60776 R12 2.50824 -0.00004 -0.00003 -0.00002 -0.00005 2.50819 R13 2.03938 0.00000 -0.00000 0.00000 -0.00000 2.03938 R14 2.58758 0.00002 0.00004 0.00001 0.00005 2.58764 R15 2.59449 -0.00000 -0.00007 0.00003 -0.00004 2.59445 R16 3.74483 -0.00003 0.00010 -0.00006 0.00003 3.74486 R17 2.03785 0.00000 0.00000 -0.00000 -0.00000 2.03785 R18 2.31574 -0.00000 -0.00004 0.00003 -0.00001 2.31573 R19 2.58229 0.00004 -0.00001 -0.00002 -0.00003 2.58227 R20 1.91696 -0.00001 -0.00001 0.00001 0.00001 1.91697 R21 2.76279 0.00001 0.00008 -0.00000 0.00007 2.76287 R22 2.60019 -0.00001 0.00017 -0.00005 0.00011 2.60030 R23 2.06871 0.00000 0.00001 0.00000 0.00002 2.06873 R24 2.91283 -0.00002 0.00008 -0.00012 -0.00004 2.91279 R25 2.91317 -0.00001 -0.00015 0.00004 -0.00011 2.91306 R26 2.06951 -0.00000 0.00000 -0.00001 -0.00001 2.06951 R27 2.06595 0.00001 -0.00000 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0.01578 D358 -3.13570 -0.00000 -0.00013 -0.00017 -0.00031 -3.13601 D359 -3.09176 -0.00000 -0.00106 -0.00022 -0.00128 -3.09305 D360 0.03963 -0.00001 -0.00079 -0.00050 -0.00129 0.03834 D361 -0.86348 0.00000 0.00449 0.00001 0.00449 -0.85899 D362 1.22203 0.00000 0.00467 -0.00005 0.00463 1.22665 D363 -2.95548 0.00001 0.00437 0.00003 0.00440 -2.95109 D364 2.23899 0.00001 0.00524 0.00038 0.00562 2.24461 D365 -1.95869 0.00001 0.00543 0.00033 0.00575 -1.95294 D366 0.14698 0.00001 0.00512 0.00040 0.00552 0.15251 D367 3.10851 0.00000 0.00012 0.00009 0.00020 3.10871 D368 -0.01702 -0.00001 0.00031 -0.00011 0.00020 -0.01682 D369 -0.02355 0.00001 -0.00014 0.00035 0.00021 -0.02334 D370 3.13411 -0.00001 0.00005 0.00015 0.00020 3.13431 D371 -1.11713 0.00002 -0.00030 0.00023 -0.00007 -1.11720 D372 1.02943 0.00003 -0.00054 0.00032 -0.00022 1.02921 D373 3.12913 0.00002 -0.00059 0.00034 -0.00025 3.12888 D374 2.01257 0.00002 0.00002 -0.00009 -0.00007 2.01250 D375 -2.12406 0.00002 -0.00022 -0.00001 -0.00022 -2.12428 D376 -0.02436 0.00002 -0.00027 0.00001 -0.00025 -0.02461 D377 1.15343 -0.00002 -0.00030 0.00002 -0.00028 1.15314 D378 -3.03495 -0.00001 -0.00013 -0.00003 -0.00016 -3.03511 D379 -0.94890 -0.00002 -0.00019 0.00002 -0.00017 -0.94907 D380 -1.05825 0.00001 -0.00021 0.00002 -0.00019 -1.05844 D381 1.03656 0.00001 -0.00004 -0.00003 -0.00007 1.03649 D382 3.12262 0.00001 -0.00010 0.00002 -0.00008 3.12254 D383 3.10843 0.00000 -0.00015 -0.00002 -0.00017 3.10826 D384 -1.07995 0.00001 0.00002 -0.00006 -0.00005 -1.07999 D385 1.00611 0.00000 -0.00004 -0.00002 -0.00005 1.00605 D386 0.02632 0.00000 0.00016 -0.00015 0.00002 0.02633 D387 -3.13849 0.00000 0.00020 -0.00006 0.00013 -3.13836 D388 -3.10980 0.00001 -0.00009 -0.00008 -0.00018 -3.10998 D389 0.00858 0.00000 -0.00006 0.00000 -0.00006 0.00852 D390 -0.01237 -0.00000 -0.00022 -0.00008 -0.00030 -0.01267 D391 3.14153 -0.00000 -0.00025 -0.00002 -0.00027 3.14126 D392 3.12370 -0.00001 0.00004 -0.00015 -0.00011 3.12359 D393 -0.00559 -0.00000 0.00001 -0.00008 -0.00007 -0.00566 D394 3.11012 -0.00000 0.00012 0.00017 0.00029 3.11041 D395 -0.03423 -0.00000 -0.00018 0.00019 0.00001 -0.03422 D396 -0.00851 -0.00000 0.00009 0.00008 0.00017 -0.00833 D397 3.13033 -0.00000 -0.00021 0.00011 -0.00011 3.13022 D398 0.00473 0.00000 -0.00008 -0.00012 -0.00021 0.00452 D399 3.12760 0.00000 0.00019 -0.00020 -0.00000 3.12760 D400 -3.13397 -0.00000 0.00024 -0.00015 0.00009 -3.13388 D401 -0.01110 -0.00000 0.00051 -0.00022 0.00029 -0.01081 D402 -1.08464 -0.00000 -0.00009 0.00008 -0.00001 -1.08465 D403 1.01151 0.00000 -0.00012 0.00011 -0.00001 1.01150 D404 3.10837 -0.00000 -0.00011 0.00009 -0.00002 3.10834 D405 2.05358 0.00000 -0.00046 0.00011 -0.00036 2.05322 D406 -2.13345 0.00000 -0.00049 0.00013 -0.00036 -2.13381 D407 -0.03660 0.00000 -0.00049 0.00012 -0.00037 -0.03697 D408 -3.12891 0.00000 0.00001 0.00020 0.00021 -3.12870 D409 0.00039 0.00000 0.00005 0.00013 0.00018 0.00057 D410 0.02985 0.00000 -0.00023 0.00026 0.00003 0.02988 D411 -3.12403 0.00000 -0.00020 0.00020 0.00000 -3.12403 D412 -1.84799 -0.00001 -0.00123 0.00073 -0.00050 -1.84849 D413 0.30561 -0.00000 -0.00118 0.00064 -0.00054 0.30508 D414 2.35148 0.00001 -0.00123 0.00072 -0.00051 2.35097 D415 1.27190 -0.00001 -0.00092 0.00065 -0.00026 1.27164 D416 -2.85767 -0.00000 -0.00087 0.00056 -0.00031 -2.85798 D417 -0.81180 0.00001 -0.00091 0.00064 -0.00028 -0.81208 D418 -2.20641 0.00003 -0.00059 0.00021 -0.00038 -2.20679 D419 -0.14981 -0.00000 -0.00056 0.00001 -0.00055 -0.15036 D420 1.91163 0.00001 -0.00061 0.00006 -0.00055 1.91109 D421 1.92704 0.00002 -0.00058 0.00027 -0.00031 1.92673 D422 -2.29954 -0.00001 -0.00056 0.00008 -0.00048 -2.30002 D423 -0.23810 0.00000 -0.00060 0.00013 -0.00048 -0.23858 D424 -0.09632 0.00002 -0.00067 0.00029 -0.00038 -0.09670 D425 1.96029 -0.00001 -0.00064 0.00009 -0.00055 1.95974 D426 -2.26146 0.00000 -0.00068 0.00014 -0.00054 -2.26201 D427 0.63150 0.00001 0.00145 -0.00009 0.00135 0.63285 D428 -2.54378 -0.00002 0.00100 0.00000 0.00101 -2.54278 D429 -1.47171 0.00001 0.00167 -0.00013 0.00154 -1.47017 D430 1.63619 -0.00001 0.00123 -0.00003 0.00120 1.63739 D431 2.81289 0.00003 0.00133 0.00016 0.00149 2.81439 D432 -0.36238 0.00000 0.00089 0.00026 0.00115 -0.36124 D433 -0.61610 0.00000 0.00555 0.00095 0.00650 -0.60961 D434 1.45783 0.00001 0.00576 0.00088 0.00663 1.46446 D435 -2.75265 -0.00001 0.00512 0.00090 0.00602 -2.74663 D436 2.53789 0.00002 0.00676 0.00021 0.00696 2.54486 D437 -1.67136 0.00002 0.00696 0.00014 0.00710 -1.66426 D438 0.40135 0.00001 0.00632 0.00016 0.00648 0.40783 D439 -2.48615 -0.00003 -0.01443 -0.00049 -0.01491 -2.50106 D440 -0.35887 -0.00002 -0.01466 -0.00030 -0.01496 -0.37383 D441 1.74963 -0.00000 -0.01547 -0.00014 -0.01561 1.73402 D442 0.65046 -0.00000 -0.01394 -0.00005 -0.01399 0.63647 D443 2.77774 0.00000 -0.01418 0.00014 -0.01404 2.76370 D444 -1.39695 0.00002 -0.01499 0.00030 -0.01469 -1.41164 D445 -1.47679 -0.00001 -0.00283 -0.00029 -0.00312 -1.47991 D446 0.62255 -0.00001 -0.00249 -0.00040 -0.00289 0.61966 D447 2.73376 0.00001 -0.00245 -0.00022 -0.00267 2.73109 D448 1.64566 -0.00002 -0.00262 -0.00077 -0.00339 1.64227 D449 -2.53818 -0.00002 -0.00227 -0.00088 -0.00315 -2.54134 D450 -0.42697 0.00001 -0.00224 -0.00070 -0.00294 -0.42991 Item Value Threshold Converged? Maximum Force 0.000134 0.002500 YES RMS Force 0.000016 0.001667 YES Maximum Displacement 0.025703 0.010000 NO RMS Displacement 0.003098 0.006667 YES Predicted change in Energy=-1.163559D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 07:54:21 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.448778 6.379195 18.197170 2 1 0 21.884222 5.447642 18.191499 3 6 0 21.303279 6.941621 19.542776 4 1 0 20.237417 7.045567 19.770028 5 6 0 21.955702 5.982265 20.585370 6 1 0 23.047237 6.050577 20.483246 7 1 0 21.694233 6.356891 21.579226 8 6 0 21.518772 4.563838 20.389930 9 7 0 22.016359 3.830748 19.322171 10 6 0 21.339534 2.689944 19.368391 11 1 0 21.496601 1.873925 18.679842 12 7 0 20.438263 2.612625 20.396382 13 6 0 20.559802 3.817283 21.043647 14 1 0 19.962789 4.061706 21.907791 15 6 0 21.900872 8.346587 19.697122 16 8 0 21.645599 9.047931 20.669045 17 7 0 13.095609 3.038500 26.326051 18 1 0 13.586770 2.942094 27.208381 19 6 0 13.925056 2.843423 25.137966 20 1 0 14.229675 3.808652 24.720880 21 6 0 15.165411 2.009419 25.514545 22 1 0 14.848542 1.057110 25.952747 23 1 0 15.743325 1.778310 24.615760 24 16 0 16.291881 2.809180 26.721303 25 6 0 13.195645 2.112122 23.993653 26 8 0 13.507455 2.376088 22.829388 27 7 0 12.175180 3.577331 20.064504 28 1 0 12.911619 4.238588 20.271205 29 6 0 12.322495 2.753282 18.878595 30 1 0 11.489203 2.943712 18.194212 31 6 0 13.667613 3.027105 18.181678 32 1 0 14.489899 2.727333 18.838252 33 1 0 13.713266 2.419805 17.274053 34 16 0 13.895709 4.810649 17.777778 35 6 0 12.251570 1.242592 19.183464 36 8 0 11.758598 0.466845 18.355739 37 7 0 12.820246 0.844895 20.344149 38 1 0 13.072770 1.529510 21.058856 39 6 0 12.847920 -0.568429 20.725459 40 1 0 12.980574 -1.142747 19.804708 41 6 0 14.002794 -0.894578 21.689143 42 1 0 13.877768 -0.325189 22.613400 43 1 0 13.900034 -1.955340 21.953835 44 6 0 15.363068 -0.648424 21.113446 45 7 0 15.905261 -1.468947 20.141080 46 6 0 17.098891 -0.950267 19.916844 47 1 0 17.814526 -1.364510 19.222333 48 7 0 17.399953 0.154410 20.695751 49 6 0 16.274037 0.341859 21.446200 50 1 0 16.176882 1.155134 22.146791 51 6 0 11.465982 -0.890569 21.330096 52 8 0 11.220233 -0.842880 22.540279 53 26 0 19.018510 1.252902 20.646535 54 6 0 20.753616 -1.046745 18.813894 55 6 0 20.302173 0.028869 23.509719 56 6 0 17.261093 3.626127 22.441041 57 6 0 17.696907 2.535948 17.748957 58 7 0 20.261664 -0.182839 21.067132 59 6 0 20.907227 -1.044569 20.189903 60 6 0 21.756792 -1.984054 20.910001 61 6 0 21.616589 -1.681159 22.239731 62 6 0 20.692382 -0.562807 22.321836 63 6 0 22.260624 -2.358710 23.409770 64 6 0 22.613420 -3.037020 20.270232 65 6 0 24.045386 -2.559187 19.899169 66 6 0 25.120915 -2.797327 20.985541 67 8 0 26.245714 -2.277989 20.759922 68 8 0 24.853427 -3.508053 21.993209 69 7 0 18.814335 1.742508 22.609515 70 6 0 19.426664 1.105460 23.649270 71 6 0 19.050705 1.691940 24.916331 72 6 0 18.185180 2.721896 24.619812 73 6 0 18.047364 2.735030 23.168747 74 6 0 19.545193 1.221721 26.253977 75 6 0 17.499701 3.674448 25.554933 76 6 0 18.451666 4.496876 26.435905 77 7 0 17.731339 2.811464 20.179060 78 6 0 17.115438 3.659152 21.056123 79 6 0 16.274327 4.605692 20.353609 80 6 0 16.407858 4.316338 19.013803 81 6 0 17.317726 3.177508 18.937236 82 6 0 15.421584 5.639235 21.032182 83 6 0 15.772825 4.977994 17.824868 84 6 0 16.084104 6.477093 17.684169 85 7 0 19.176596 0.805874 18.664702 86 6 0 18.539742 1.446941 17.621966 87 6 0 18.904858 0.832628 16.353478 88 6 0 19.778005 -0.179607 16.643993 89 6 0 19.927716 -0.169948 18.099765 90 6 0 18.389118 1.263980 15.012924 91 6 0 20.465670 -1.157542 15.740532 92 6 0 19.881171 -2.598474 15.805541 93 6 0 20.973711 -3.694241 16.102330 94 8 0 21.888892 -3.349887 16.895789 95 8 0 20.771001 -4.791574 15.536151 96 1 0 17.299473 1.145985 14.938435 97 1 0 18.613208 2.319486 14.805166 98 1 0 18.837826 0.667982 14.212702 99 1 0 14.823056 5.183734 21.832762 100 1 0 16.026279 6.433645 21.491165 101 1 0 14.731915 6.112063 20.329009 102 1 0 19.641561 0.130517 26.280480 103 1 0 20.535319 1.635684 26.492302 104 1 0 18.857509 1.507079 27.054481 105 1 0 22.548457 -1.636241 24.184156 106 1 0 21.575158 -3.080376 23.879725 107 1 0 23.163604 -2.892813 23.088199 108 1 0 19.155319 -2.676221 16.626392 109 1 0 19.343234 -2.853157 14.886947 110 1 0 15.731448 7.047080 18.548327 111 1 0 17.165068 6.631773 17.595485 112 1 0 15.604756 6.886725 16.786871 113 1 0 19.052881 3.858992 27.089833 114 1 0 19.137774 5.059257 25.793541 115 1 0 17.896387 5.207555 27.058909 116 1 0 24.366017 -3.099182 18.999329 117 1 0 24.054300 -1.497655 19.627191 118 1 0 20.429737 -0.787849 14.708497 119 1 0 21.521679 -1.232820 16.021989 120 1 0 22.723679 -3.882891 20.955176 121 1 0 22.134105 -3.402693 19.354610 122 1 0 17.280280 2.919428 16.824098 123 1 0 16.701468 4.370609 22.996122 124 1 0 20.727012 -0.385653 24.416730 125 1 0 21.296097 -1.797635 18.236634 126 1 0 16.122280 4.486775 16.914594 127 1 0 16.888665 4.376373 24.982720 128 6 0 20.461313 6.586196 17.266557 129 8 0 19.631762 7.488476 17.360850 130 6 0 20.463286 5.594834 16.111773 131 1 0 21.475345 5.287801 15.828800 132 1 0 19.919875 4.691972 16.417909 133 1 0 19.953301 6.038178 15.253712 134 7 0 22.789556 8.711581 18.725381 135 1 0 22.811159 8.177598 17.868125 136 1 0 23.108215 9.669676 18.721273 137 6 0 12.046681 3.928862 26.305110 138 8 0 11.597448 4.394543 25.267364 139 6 0 11.477985 4.291267 27.670979 140 1 0 10.395004 4.404515 27.582348 141 1 0 11.705982 3.547638 28.441517 142 1 0 11.890730 5.256538 27.987651 143 7 0 12.332574 1.145841 24.359753 144 1 0 11.918001 0.506450 23.672320 145 1 0 12.112768 1.023146 25.337082 146 6 0 10.971018 3.685041 20.705444 147 8 0 10.008805 2.988434 20.393100 148 6 0 10.925001 4.700297 21.834997 149 1 0 11.289794 4.256707 22.767258 150 1 0 11.539025 5.582952 21.622861 151 1 0 9.887391 5.007338 21.983368 152 7 0 10.524218 -1.202227 20.400133 153 1 0 10.718624 -0.900406 19.444251 154 1 0 9.562309 -1.161047 20.715007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243361 0.0160327 0.0153259 Leave Link 202 at Tue Apr 1 07:54:21 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18656.4290677765 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 07:54:21 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74627 LenP2D= 215283. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1281 1289 1297 1303 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 07:54:25 2025, MaxMem= 4026531840 cpu: 61.9 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 07:54:25 2025, MaxMem= 4026531840 cpu: 2.3 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000827 0.001137 -0.001102 Rot= 1.000000 -0.000011 0.000014 0.000003 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.00D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -4819.92690642762 Leave Link 401 at Tue Apr 1 07:54:35 2025, MaxMem= 4026531840 cpu: 186.8 elap: 10.4 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80095123169 DIIS: error= 3.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80095123169 IErMin= 1 ErrMin= 3.84D-04 ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-05 BMatP= 5.31D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 RMSDP=8.80D-06 MaxDP=1.53D-03 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.80D-06 CP: 1.00D+00 E= -4819.80105366694 Delta-E= -0.000102435253 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80105366694 IErMin= 2 ErrMin= 3.90D-05 ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 5.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-01 0.106D+01 Coeff: -0.578D-01 0.106D+01 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=4.93D-03 DE=-1.02D-04 OVMax= 2.04D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 8.74D-01 E= -4819.80068032027 Delta-E= 0.000373346673 Rises=F Damp=F DIIS: error= 8.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80105366694 IErMin= 2 ErrMin= 3.90D-05 ErrMax= 8.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-04 BMatP= 1.46D-06 IDIUse=3 WtCom= 2.55D-01 WtEn= 7.45D-01 Coeff-Com: -0.724D-01 0.103D+01 0.449D-01 Coeff-En: 0.000D+00 0.976D+00 0.238D-01 Coeff: -0.185D-01 0.989D+00 0.292D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=3.31D-03 DE= 3.73D-04 OVMax= 1.26D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 9.99D-01 3.79D-01 E= -4819.80101483973 Delta-E= -0.000334519464 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80105366694 IErMin= 2 ErrMin= 3.90D-05 ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-05 BMatP= 1.46D-06 IDIUse=3 WtCom= 3.77D-01 WtEn= 6.23D-01 Coeff-Com: -0.578D-01 0.721D+00-0.108D+00 0.444D+00 Coeff-En: 0.000D+00 0.881D+00 0.000D+00 0.119D+00 Coeff: -0.218D-01 0.821D+00-0.406D-01 0.242D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.21D-06 MaxDP=1.49D-03 DE=-3.35D-04 OVMax= 6.76D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.15D-07 CP: 1.00D+00 1.08D+00 3.67D-02 8.01D-01 E= -4819.80105558068 Delta-E= -0.000040740942 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4819.80105558068 IErMin= 5 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-01 0.432D+00-0.100D-01 0.114D+00 0.501D+00 Coeff: -0.376D-01 0.432D+00-0.100D-01 0.114D+00 0.501D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.38D-04 DE=-4.07D-05 OVMax= 1.25D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.67D-07 CP: 1.00D+00 1.08D+00 8.86D-02 4.60D-01 6.46D-01 E= -4819.80105535954 Delta-E= 0.000000221138 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4819.80105558068 IErMin= 5 ErrMin= 1.41D-05 ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-07 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.203D+00 0.116D-01-0.763D-02 0.494D+00 0.318D+00 Coeff: -0.191D-01 0.203D+00 0.116D-01-0.763D-02 0.494D+00 0.318D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=2.91D-04 DE= 2.21D-07 OVMax= 1.45D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 8.15D-07 CP: 1.00D+00 1.09D+00 4.52D-02 8.14D-01 4.20D-01 CP: -1.69D-01 E= -4819.80105538272 Delta-E= -0.000000023185 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -4819.80105558068 IErMin= 5 ErrMin= 1.41D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.123D+00 0.154D-01-0.341D-01 0.420D+00 0.348D+00 Coeff-Com: 0.140D+00 Coeff: -0.122D-01 0.123D+00 0.154D-01-0.341D-01 0.420D+00 0.348D+00 Coeff: 0.140D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.69D-04 DE=-2.32D-08 OVMax= 1.05D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.08D+00 5.62D-02 5.61D-01 8.53D-01 CP: 5.04D-01 -6.69D-02 E= -4819.80105583896 Delta-E= -0.000000456235 Rises=F Damp=F DIIS: error= 9.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80105583896 IErMin= 8 ErrMin= 9.07D-06 ErrMax= 9.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-02 0.395D-01 0.136D-01-0.406D-01 0.247D+00 0.249D+00 Coeff-Com: 0.171D+00 0.325D+00 Coeff: -0.454D-02 0.395D-01 0.136D-01-0.406D-01 0.247D+00 0.249D+00 Coeff: 0.171D+00 0.325D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=4.59D-05 DE=-4.56D-07 OVMax= 2.71D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.61D-08 CP: 1.00D+00 1.09D+00 5.34D-02 6.04D-01 7.93D-01 CP: 4.09D-01 2.17D-01 3.38D-01 E= -4819.80105588261 Delta-E= -0.000000043652 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80105588261 IErMin= 9 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 3.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-03-0.259D-02 0.689D-02-0.226D-01 0.829D-01 0.113D+00 Coeff-Com: 0.989D-01 0.279D+00 0.445D+00 Coeff: -0.304D-03-0.259D-02 0.689D-02-0.226D-01 0.829D-01 0.113D+00 Coeff: 0.989D-01 0.279D+00 0.445D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.04D-08 MaxDP=1.37D-05 DE=-4.37D-08 OVMax= 6.08D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.04D-08 CP: 1.00D+00 1.08D+00 5.54D-02 6.11D-01 8.04D-01 CP: 4.35D-01 1.89D-01 4.98D-01 5.90D-01 E= -4819.80105588937 Delta-E= -0.000000006763 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80105588937 IErMin=10 ErrMin= 8.93D-07 ErrMax= 8.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 4.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-03-0.846D-02 0.215D-02-0.773D-02 0.117D-01 0.314D-01 Coeff-Com: 0.329D-01 0.125D+00 0.285D+00 0.528D+00 Coeff: 0.556D-03-0.846D-02 0.215D-02-0.773D-02 0.117D-01 0.314D-01 Coeff: 0.329D-01 0.125D+00 0.285D+00 0.528D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=5.86D-06 DE=-6.76D-09 OVMax= 1.81D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.09D+00 5.49D-02 6.14D-01 8.06D-01 CP: 4.34D-01 2.01D-01 5.12D-01 7.47D-01 9.83D-01 E= -4819.80105588938 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4819.80105588938 IErMin=11 ErrMin= 4.31D-07 ErrMax= 4.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-03-0.599D-02 0.479D-03-0.165D-02-0.762D-02 0.205D-02 Coeff-Com: 0.261D-02 0.413D-01 0.129D+00 0.401D+00 0.439D+00 Coeff: 0.487D-03-0.599D-02 0.479D-03-0.165D-02-0.762D-02 0.205D-02 Coeff: 0.261D-02 0.413D-01 0.129D+00 0.401D+00 0.439D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=4.86D-06 DE=-7.28D-12 OVMax= 1.68D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.09D+00 5.54D-02 6.11D-01 8.10D-01 CP: 4.44D-01 1.95D-01 5.39D-01 8.10D-01 1.29D+00 CP: 7.27D-01 E= -4819.80105588980 Delta-E= -0.000000000422 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4819.80105588980 IErMin=11 ErrMin= 4.31D-07 ErrMax= 4.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-11 BMatP= 2.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.146D-03-0.100D-02 0.373D-02-0.159D-01-0.200D-01 Coeff-Com: -0.213D-01-0.460D-01-0.667D-01 0.364D-01 0.454D+00 0.677D+00 Coeff: 0.106D-03-0.146D-03-0.100D-02 0.373D-02-0.159D-01-0.200D-01 Coeff: -0.213D-01-0.460D-01-0.667D-01 0.364D-01 0.454D+00 0.677D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=7.27D-06 DE=-4.22D-10 OVMax= 1.46D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 8.41D-09 CP: 1.00D+00 1.09D+00 5.55D-02 6.13D-01 8.10D-01 CP: 4.49D-01 1.99D-01 5.65D-01 9.13D-01 1.59D+00 CP: 1.21D+00 8.26D-01 E= -4819.80105588885 Delta-E= 0.000000000950 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4819.80105588980 IErMin=13 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 6.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.357D-02-0.110D-02 0.401D-02-0.984D-02-0.207D-01 Coeff-Com: -0.221D-01-0.694D-01-0.140D+00-0.210D+00 0.183D+00 0.653D+00 Coeff-Com: 0.630D+00 Coeff: -0.193D-03 0.357D-02-0.110D-02 0.401D-02-0.984D-02-0.207D-01 Coeff: -0.221D-01-0.694D-01-0.140D+00-0.210D+00 0.183D+00 0.653D+00 Coeff: 0.630D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=6.49D-06 DE= 9.50D-10 OVMax= 1.34D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.88D-09 CP: 1.00D+00 1.09D+00 5.55D-02 6.14D-01 8.14D-01 CP: 4.52D-01 2.02D-01 5.84D-01 1.00D+00 1.90D+00 CP: 1.50D+00 1.32D+00 7.53D-01 E= -4819.80105589021 Delta-E= -0.000000001361 Rises=F Damp=F DIIS: error= 7.61D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80105589021 IErMin=14 ErrMin= 7.61D-08 ErrMax= 7.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 3.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03 0.276D-02-0.468D-03 0.166D-02-0.232D-02-0.998D-02 Coeff-Com: -0.100D-01-0.387D-01-0.858D-01-0.168D+00 0.887D-02 0.285D+00 Coeff-Com: 0.462D+00 0.556D+00 Coeff: -0.177D-03 0.276D-02-0.468D-03 0.166D-02-0.232D-02-0.998D-02 Coeff: -0.100D-01-0.387D-01-0.858D-01-0.168D+00 0.887D-02 0.285D+00 Coeff: 0.462D+00 0.556D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=2.70D-06 DE=-1.36D-09 OVMax= 5.59D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.84D-09 CP: 1.00D+00 1.09D+00 5.54D-02 6.14D-01 8.15D-01 CP: 4.54D-01 2.03D-01 5.92D-01 1.04D+00 2.02D+00 CP: 1.63D+00 1.45D+00 1.03D+00 7.94D-01 E= -4819.80105588873 Delta-E= 0.000000001488 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4819.80105589021 IErMin=15 ErrMin= 2.89D-08 ErrMax= 2.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-04 0.112D-02-0.179D-04 0.137D-03 0.463D-03-0.285D-02 Coeff-Com: -0.214D-02-0.122D-01-0.297D-01-0.697D-01-0.264D-01 0.635D-01 Coeff-Com: 0.175D+00 0.362D+00 0.541D+00 Coeff: -0.788D-04 0.112D-02-0.179D-04 0.137D-03 0.463D-03-0.285D-02 Coeff: -0.214D-02-0.122D-01-0.297D-01-0.697D-01-0.264D-01 0.635D-01 Coeff: 0.175D+00 0.362D+00 0.541D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.78D-09 MaxDP=8.65D-07 DE= 1.49D-09 OVMax= 1.80D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.53D-09 CP: 1.00D+00 1.09D+00 5.54D-02 6.14D-01 8.15D-01 CP: 4.54D-01 2.03D-01 5.93D-01 1.05D+00 2.04D+00 CP: 1.67D+00 1.49D+00 1.09D+00 1.03D+00 9.05D-01 E= -4819.80105588997 Delta-E= -0.000000001241 Rises=F Damp=F DIIS: error= 2.70D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4819.80105589021 IErMin=16 ErrMin= 2.70D-08 ErrMax= 2.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-13 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.112D-03 0.157D-03-0.437D-03 0.103D-02 0.392D-03 Coeff-Com: 0.115D-02 0.111D-02 0.111D-04-0.772D-02-0.232D-01-0.286D-01 Coeff-Com: 0.636D-02 0.133D+00 0.419D+00 0.498D+00 Coeff: -0.125D-04 0.112D-03 0.157D-03-0.437D-03 0.103D-02 0.392D-03 Coeff: 0.115D-02 0.111D-02 0.111D-04-0.772D-02-0.232D-01-0.286D-01 Coeff: 0.636D-02 0.133D+00 0.419D+00 0.498D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.73D-09 MaxDP=4.19D-07 DE=-1.24D-09 OVMax= 1.00D-06 SCF Done: E(RB3LYP) = -4819.80105589 A.U. after 16 cycles NFock= 16 Conv=0.17D-08 -V/T= 2.0168 KE= 4.740364831948D+03 PE=-4.868104433443D+04 EE= 2.046444937882D+04 Leave Link 502 at Tue Apr 1 08:00:39 2025, MaxMem= 4026531840 cpu: 6527.2 elap: 363.4 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 08:00:39 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74627 LenP2D= 215283. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 08:00:40 2025, MaxMem= 4026531840 cpu: 13.1 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 08:00:40 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 08:01:58 2025, MaxMem= 4026531840 cpu: 1409.4 elap: 78.4 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61626762D+01 1.77163285D+00-7.27819170D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000010397 0.000016157 -0.000048882 2 1 -0.000028697 -0.000009879 0.000012292 3 6 0.000015797 0.000000679 0.000090622 4 1 -0.000003271 -0.000003293 -0.000003307 5 6 -0.000031011 0.000022819 -0.000026353 6 1 0.000005254 -0.000004470 0.000005605 7 1 0.000000350 0.000009855 -0.000000100 8 6 -0.000022200 0.000030691 0.000011355 9 7 0.000006545 -0.000044100 -0.000017648 10 6 0.000041606 0.000016282 -0.000001312 11 1 -0.000003853 -0.000000643 -0.000003560 12 7 -0.000040262 -0.000013356 -0.000002816 13 6 -0.000004297 0.000015337 -0.000023006 14 1 0.000001889 0.000001666 0.000006484 15 6 0.000025196 -0.000047835 -0.000008394 16 8 -0.000026950 0.000006845 0.000011233 17 7 -0.000020101 0.000017716 -0.000008579 18 1 0.000003678 -0.000005119 0.000000114 19 6 0.000032847 -0.000002701 0.000024169 20 1 -0.000012589 -0.000002205 -0.000004988 21 6 -0.000045929 -0.000010106 -0.000006564 22 1 0.000004908 0.000001538 0.000001393 23 1 0.000000425 -0.000000569 0.000001208 24 16 0.000027637 0.000010821 -0.000010650 25 6 -0.000046414 0.000022382 0.000007952 26 8 0.000018748 -0.000013086 -0.000002837 27 7 -0.000003691 0.000022954 -0.000000145 28 1 -0.000004911 0.000001779 -0.000005076 29 6 -0.000009433 -0.000007957 -0.000011197 30 1 0.000002362 0.000000686 -0.000004413 31 6 0.000008563 0.000005042 -0.000004573 32 1 -0.000003978 -0.000011087 0.000004318 33 1 0.000002198 -0.000000221 0.000000699 34 16 0.000005152 -0.000003777 0.000016402 35 6 0.000004269 -0.000003248 -0.000046289 36 8 0.000005857 0.000012864 0.000017742 37 7 -0.000010253 -0.000018093 0.000014011 38 1 -0.000005158 -0.000008280 0.000013557 39 6 0.000026696 0.000037952 -0.000008955 40 1 -0.000004517 -0.000003104 0.000002945 41 6 -0.000015041 -0.000022690 -0.000000789 42 1 -0.000003440 0.000000751 0.000000525 43 1 0.000008493 0.000000472 -0.000007945 44 6 0.000000634 0.000057917 0.000017533 45 7 0.000024341 -0.000035035 -0.000007881 46 6 -0.000008644 -0.000020698 0.000023026 47 1 -0.000000938 0.000003777 -0.000004283 48 7 0.000020100 0.000051869 -0.000063058 49 6 -0.000028510 -0.000016253 0.000027095 50 1 0.000009040 -0.000008899 -0.000008406 51 6 0.000004552 -0.000004234 -0.000013611 52 8 -0.000008910 -0.000011253 0.000000364 53 26 0.000040617 -0.000078993 0.000091561 54 6 0.000017405 -0.000009931 0.000015829 55 6 -0.000018082 0.000021764 0.000007099 56 6 0.000008738 0.000003038 0.000000593 57 6 0.000000343 -0.000011685 -0.000001732 58 7 0.000003064 0.000014170 -0.000064511 59 6 -0.000006494 0.000026533 -0.000020814 60 6 0.000049644 -0.000037924 0.000040423 61 6 -0.000053408 0.000022592 0.000007389 62 6 0.000030315 -0.000032879 0.000005292 63 6 0.000000814 -0.000004003 0.000000163 64 6 -0.000017803 0.000021346 -0.000008579 65 6 0.000001201 0.000004947 -0.000015698 66 6 0.000013368 -0.000025596 0.000038119 67 8 -0.000024744 -0.000010789 -0.000002769 68 8 0.000015453 0.000020636 -0.000024433 69 7 -0.000054080 0.000036734 -0.000028250 70 6 0.000039152 -0.000015150 -0.000006292 71 6 -0.000001036 -0.000007097 -0.000004480 72 6 0.000005397 0.000001524 0.000000182 73 6 0.000017248 -0.000019602 -0.000006233 74 6 -0.000001115 0.000004455 0.000005900 75 6 -0.000009465 -0.000002683 0.000012106 76 6 0.000017821 -0.000002354 0.000002084 77 7 -0.000025836 0.000026049 0.000020765 78 6 0.000009488 0.000013254 -0.000002685 79 6 -0.000044052 -0.000024506 -0.000024799 80 6 0.000024712 0.000033883 0.000010983 81 6 0.000011162 -0.000046454 0.000015638 82 6 0.000016312 0.000012406 -0.000004737 83 6 -0.000002171 0.000012443 -0.000005329 84 6 0.000000819 0.000011120 -0.000007453 85 7 0.000004204 -0.000006937 -0.000008067 86 6 0.000015574 0.000038268 -0.000005658 87 6 -0.000013805 -0.000032342 -0.000012078 88 6 -0.000016893 0.000048877 -0.000016468 89 6 -0.000013286 -0.000019026 -0.000018815 90 6 -0.000000145 0.000003339 0.000013290 91 6 -0.000007179 -0.000054139 0.000015586 92 6 0.000029057 0.000114588 -0.000052179 93 6 0.000044463 -0.000157180 0.000016485 94 8 -0.000004178 0.000107056 0.000033546 95 8 -0.000052845 0.000051323 -0.000023347 96 1 0.000000216 0.000001826 -0.000003247 97 1 0.000002114 -0.000000918 0.000000768 98 1 0.000000510 -0.000004067 -0.000001886 99 1 -0.000004570 0.000009431 0.000007433 100 1 0.000002181 -0.000006607 -0.000002517 101 1 -0.000008347 -0.000009782 0.000005237 102 1 0.000000803 0.000001777 0.000000926 103 1 0.000000420 -0.000000262 -0.000000777 104 1 0.000001293 -0.000004042 -0.000003486 105 1 -0.000005713 0.000000228 -0.000005521 106 1 0.000000112 -0.000004801 0.000007660 107 1 0.000002995 0.000007855 -0.000009516 108 1 0.000002202 -0.000026183 0.000019009 109 1 -0.000003027 -0.000012039 0.000013028 110 1 0.000000333 0.000004695 -0.000001962 111 1 0.000007430 -0.000013923 0.000003489 112 1 -0.000005248 0.000000720 -0.000000148 113 1 -0.000005041 0.000005849 -0.000001512 114 1 -0.000005605 -0.000000022 -0.000003320 115 1 -0.000000798 0.000001410 0.000001159 116 1 0.000007912 -0.000006481 -0.000009647 117 1 -0.000015329 0.000001867 0.000002063 118 1 0.000005773 0.000001023 -0.000002829 119 1 -0.000000999 -0.000013813 0.000000732 120 1 0.000001653 0.000007995 0.000004231 121 1 0.000004965 -0.000005734 -0.000004879 122 1 0.000005744 0.000004069 0.000001815 123 1 -0.000005413 -0.000000572 0.000006617 124 1 -0.000004025 -0.000003583 0.000000650 125 1 -0.000012346 -0.000005902 0.000006830 126 1 0.000001029 0.000003930 0.000001227 127 1 0.000000046 0.000002990 -0.000008441 128 6 0.000034685 -0.000045352 0.000019990 129 8 -0.000029435 0.000019960 0.000001222 130 6 0.000004234 -0.000007324 -0.000007516 131 1 -0.000000683 0.000001877 0.000005841 132 1 -0.000007790 0.000006454 0.000001777 133 1 -0.000003496 0.000004323 -0.000004914 134 7 0.000043302 0.000000257 0.000012329 135 1 -0.000008479 0.000002781 -0.000015402 136 1 -0.000019689 0.000014583 -0.000015637 137 6 0.000012321 -0.000034783 -0.000008099 138 8 -0.000012677 0.000010810 0.000001408 139 6 0.000013731 -0.000025024 0.000010523 140 1 0.000001360 0.000012919 -0.000009409 141 1 -0.000007253 0.000008491 0.000000986 142 1 -0.000005135 0.000007788 -0.000000073 143 7 0.000033871 0.000011113 0.000032524 144 1 -0.000004238 -0.000007049 -0.000028124 145 1 -0.000005204 0.000005769 0.000004128 146 6 0.000017425 -0.000038108 0.000064406 147 8 -0.000001954 0.000009954 -0.000011374 148 6 -0.000000677 0.000039120 -0.000067971 149 1 -0.000004904 -0.000019142 0.000010810 150 1 0.000005513 -0.000010034 0.000020052 151 1 -0.000001834 -0.000000261 0.000007548 152 7 0.000016944 -0.000005888 0.000011847 153 1 -0.000010764 0.000005816 0.000008640 154 1 -0.000004735 0.000006287 -0.000011351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157180 RMS 0.000022076 Leave Link 716 at Tue Apr 1 08:01:58 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137569 RMS 0.000015117 Search for a local minimum. Step number 54 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15117D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 DE= -1.43D-06 DEPred=-1.16D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 1.1382D+00 1.3995D-01 Trust test= 1.23D+00 RLast= 4.66D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 1 ITU= 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00012 0.00048 0.00063 0.00080 0.00210 Eigenvalues --- 0.00251 0.00266 0.00281 0.00325 0.00346 Eigenvalues --- 0.00372 0.00443 0.00474 0.00483 0.00505 Eigenvalues --- 0.00559 0.00593 0.00620 0.00689 0.00726 Eigenvalues --- 0.00741 0.00767 0.00782 0.00798 0.00832 Eigenvalues --- 0.00933 0.00954 0.00997 0.01035 0.01101 Eigenvalues --- 0.01158 0.01272 0.01298 0.01319 0.01330 Eigenvalues --- 0.01354 0.01366 0.01399 0.01418 0.01427 Eigenvalues --- 0.01443 0.01463 0.01488 0.01518 0.01550 Eigenvalues --- 0.01561 0.01578 0.01612 0.01652 0.01700 Eigenvalues --- 0.01719 0.01754 0.01788 0.01839 0.01867 Eigenvalues --- 0.01899 0.01906 0.01914 0.01939 0.01953 Eigenvalues --- 0.01962 0.01972 0.02003 0.02013 0.02023 Eigenvalues --- 0.02033 0.02062 0.02069 0.02091 0.02110 Eigenvalues --- 0.02133 0.02140 0.02152 0.02163 0.02174 Eigenvalues --- 0.02188 0.02198 0.02217 0.02226 0.02310 Eigenvalues --- 0.02357 0.02390 0.02452 0.02486 0.02570 Eigenvalues --- 0.02618 0.02727 0.02868 0.02964 0.03074 Eigenvalues --- 0.03157 0.03190 0.03250 0.03397 0.03583 Eigenvalues --- 0.03652 0.03858 0.03928 0.03951 0.04184 Eigenvalues --- 0.04213 0.04429 0.04481 0.04593 0.04654 Eigenvalues --- 0.04771 0.04779 0.04857 0.04967 0.04999 Eigenvalues --- 0.05070 0.05190 0.05203 0.05332 0.05365 Eigenvalues --- 0.05418 0.05422 0.05438 0.05454 0.05518 Eigenvalues --- 0.05603 0.05646 0.05655 0.05750 0.05791 Eigenvalues --- 0.05876 0.05978 0.06011 0.06082 0.06174 Eigenvalues --- 0.06289 0.06402 0.06680 0.06743 0.06928 Eigenvalues --- 0.06941 0.06973 0.06997 0.07084 0.07099 Eigenvalues --- 0.07113 0.07165 0.07195 0.07204 0.07214 Eigenvalues --- 0.07254 0.07283 0.07353 0.07382 0.07532 Eigenvalues --- 0.07576 0.07706 0.08030 0.08566 0.09234 Eigenvalues --- 0.09352 0.09509 0.09541 0.09614 0.09651 Eigenvalues --- 0.09771 0.09940 0.10604 0.11100 0.11276 Eigenvalues --- 0.11447 0.11718 0.12041 0.12262 0.12982 Eigenvalues --- 0.13045 0.13080 0.13298 0.13361 0.13503 Eigenvalues --- 0.14002 0.14223 0.14483 0.14553 0.15309 Eigenvalues --- 0.15576 0.15724 0.15753 0.15828 0.15888 Eigenvalues --- 0.15928 0.15935 0.15963 0.15973 0.15976 Eigenvalues --- 0.15980 0.15988 0.15992 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16012 Eigenvalues --- 0.16016 0.16022 0.16028 0.16035 0.16039 Eigenvalues --- 0.16061 0.16067 0.16092 0.16097 0.16139 Eigenvalues --- 0.16187 0.16265 0.16333 0.16503 0.16927 Eigenvalues --- 0.17103 0.17387 0.17559 0.17721 0.18018 Eigenvalues --- 0.18491 0.18732 0.19051 0.19246 0.19443 Eigenvalues --- 0.19625 0.20051 0.20218 0.20249 0.20807 Eigenvalues --- 0.21120 0.21195 0.21526 0.21862 0.21910 Eigenvalues --- 0.22102 0.22402 0.22561 0.22782 0.22818 Eigenvalues --- 0.23026 0.23198 0.23287 0.23348 0.23491 Eigenvalues --- 0.23637 0.23750 0.23787 0.23815 0.23863 Eigenvalues --- 0.23888 0.23976 0.24138 0.24227 0.24433 Eigenvalues --- 0.24533 0.24583 0.24715 0.24798 0.24819 Eigenvalues --- 0.24827 0.24878 0.24927 0.24935 0.24960 Eigenvalues --- 0.24978 0.24983 0.24989 0.24996 0.25004 Eigenvalues --- 0.25022 0.25038 0.25068 0.25106 0.25111 Eigenvalues --- 0.25140 0.25253 0.25514 0.25605 0.25695 Eigenvalues --- 0.25942 0.26278 0.26413 0.26594 0.26786 Eigenvalues --- 0.27484 0.27694 0.27867 0.27938 0.28375 Eigenvalues --- 0.28538 0.28680 0.28740 0.28996 0.29165 Eigenvalues --- 0.29724 0.30300 0.30351 0.30579 0.30631 Eigenvalues --- 0.30746 0.31345 0.31530 0.32084 0.32344 Eigenvalues --- 0.32379 0.32454 0.32489 0.32543 0.32780 Eigenvalues --- 0.32984 0.33056 0.33256 0.33405 0.33866 Eigenvalues --- 0.33877 0.33907 0.33924 0.33934 0.33947 Eigenvalues --- 0.33966 0.33981 0.33984 0.34014 0.34042 Eigenvalues --- 0.34058 0.34121 0.34128 0.34141 0.34154 Eigenvalues --- 0.34179 0.34190 0.34193 0.34203 0.34212 Eigenvalues --- 0.34223 0.34233 0.34276 0.34283 0.34291 Eigenvalues --- 0.34317 0.34331 0.34336 0.34376 0.34379 Eigenvalues --- 0.34398 0.34416 0.34435 0.34451 0.34462 Eigenvalues --- 0.34471 0.34482 0.34484 0.34499 0.34512 Eigenvalues --- 0.34515 0.34530 0.34556 0.34579 0.34590 Eigenvalues --- 0.34611 0.34638 0.34739 0.34881 0.34978 Eigenvalues --- 0.35156 0.35517 0.35629 0.35660 0.35759 Eigenvalues --- 0.35771 0.36067 0.36122 0.36135 0.36281 Eigenvalues --- 0.36380 0.36507 0.36760 0.37470 0.37763 Eigenvalues --- 0.38791 0.38811 0.38863 0.39385 0.39722 Eigenvalues --- 0.40020 0.40640 0.41587 0.42010 0.42420 Eigenvalues --- 0.42956 0.43246 0.43865 0.44674 0.44762 Eigenvalues --- 0.45126 0.45248 0.45276 0.45335 0.45455 Eigenvalues --- 0.45638 0.45804 0.45991 0.46055 0.46066 Eigenvalues --- 0.46273 0.46511 0.47071 0.47464 0.47847 Eigenvalues --- 0.47946 0.48605 0.48684 0.48925 0.49029 Eigenvalues --- 0.49234 0.50228 0.50618 0.50865 0.50963 Eigenvalues --- 0.51528 0.51658 0.52358 0.52565 0.53407 Eigenvalues --- 0.53880 0.54341 0.56644 0.58640 0.61614 Eigenvalues --- 0.61950 0.64389 0.76265 0.79523 0.80956 Eigenvalues --- 0.81641 0.90803 0.90961 0.91689 0.92159 Eigenvalues --- 0.93173 0.93558 0.93740 1.01754 1.49403 Eigenvalues --- 4.11001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.47284569D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.43D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1281458910D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 5.34D-07 Info= 0 Equed=N FErr= 2.72D-11 BErr= 8.30D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.67655 1.35877 -0.41575 -0.91392 0.02600 RFO-DIIS coefs: 0.24999 0.08580 0.26618 -0.40431 0.07070 Iteration 1 RMS(Cart)= 0.00160242 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ITry= 1 IFail=0 DXMaxC= 1.29D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94324 -0.00000 0.00004 0.00001 0.00005 1.94329 R2 2.76969 0.00002 -0.00004 0.00009 0.00005 2.76974 R3 2.59380 -0.00001 0.00015 -0.00007 0.00008 2.59388 R4 2.06881 0.00000 -0.00001 0.00001 0.00000 2.06881 R5 2.94762 -0.00006 0.00018 -0.00015 0.00003 2.94765 R6 2.89990 -0.00002 0.00005 -0.00006 -0.00001 2.89989 R7 2.07573 0.00000 -0.00003 0.00002 -0.00001 2.07572 R8 2.06704 0.00000 -0.00000 0.00000 -0.00000 2.06704 R9 2.82894 -0.00002 -0.00001 0.00000 -0.00001 2.82893 R10 2.62197 0.00004 -0.00003 0.00006 0.00004 2.62201 R11 2.60776 -0.00002 0.00002 -0.00004 -0.00001 2.60775 R12 2.50819 -0.00003 -0.00001 -0.00002 -0.00003 2.50816 R13 2.03938 0.00000 -0.00000 0.00000 0.00000 2.03938 R14 2.58764 0.00001 0.00001 0.00000 0.00002 2.58765 R15 2.59445 0.00001 -0.00004 0.00004 -0.00000 2.59445 R16 3.74486 -0.00003 0.00004 -0.00007 -0.00002 3.74484 R17 2.03785 0.00000 0.00000 -0.00000 0.00000 2.03785 R18 2.31573 0.00002 -0.00002 0.00002 0.00001 2.31574 R19 2.58227 0.00003 -0.00003 0.00002 -0.00001 2.58225 R20 1.91697 0.00000 -0.00001 0.00001 0.00001 1.91697 R21 2.76287 -0.00000 0.00004 0.00000 0.00004 2.76291 R22 2.60030 -0.00001 0.00011 -0.00006 0.00005 2.60036 R23 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 R24 2.91279 -0.00000 0.00006 -0.00009 -0.00003 2.91276 R25 2.91306 -0.00002 -0.00010 0.00004 -0.00005 2.91300 R26 2.06951 -0.00000 0.00000 -0.00001 -0.00000 2.06950 R27 2.06596 -0.00000 -0.00000 0.00001 0.00000 2.06596 R28 3.46641 0.00001 -0.00005 0.00006 0.00001 3.46642 R29 3.56950 0.00000 0.00010 -0.00009 0.00001 3.56951 R30 2.33166 0.00000 -0.00000 0.00000 0.00000 2.33166 R31 2.54421 -0.00002 -0.00001 -0.00001 -0.00002 2.54419 R32 1.91071 -0.00000 -0.00007 0.00002 -0.00005 1.91066 R33 2.74312 0.00002 -0.00013 0.00005 -0.00007 2.74305 R34 2.58583 -0.00000 -0.00000 0.00001 0.00000 2.58583 R35 2.06925 0.00000 -0.00004 0.00001 -0.00003 2.06921 R36 2.90921 0.00000 0.00010 -0.00004 0.00006 2.90926 R37 2.91542 0.00000 -0.00000 -0.00001 -0.00001 2.91541 R38 2.06760 0.00000 0.00001 0.00000 0.00001 2.06760 R39 2.06550 -0.00000 -0.00001 0.00001 -0.00000 2.06549 R40 3.48253 0.00001 0.00002 -0.00003 -0.00001 3.48252 R41 3.56242 -0.00001 0.00005 -0.00005 0.00001 3.56242 R42 2.33741 -0.00002 0.00007 -0.00004 0.00004 2.33745 R43 2.55550 0.00002 -0.00007 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D372 1.02921 0.00000 -0.00024 0.00025 0.00001 1.02922 D373 3.12888 -0.00001 -0.00026 0.00028 0.00002 3.12890 D374 2.01250 -0.00002 0.00002 -0.00011 -0.00009 2.01241 D375 -2.12428 0.00000 -0.00013 -0.00005 -0.00017 -2.12446 D376 -0.02461 -0.00001 -0.00015 -0.00001 -0.00016 -0.02477 D377 1.15314 0.00000 -0.00024 0.00003 -0.00022 1.15293 D378 -3.03511 0.00000 -0.00014 -0.00001 -0.00016 -3.03527 D379 -0.94907 -0.00000 -0.00018 0.00002 -0.00016 -0.94922 D380 -1.05844 0.00000 -0.00016 0.00006 -0.00010 -1.05854 D381 1.03649 -0.00000 -0.00006 0.00002 -0.00004 1.03645 D382 3.12254 -0.00000 -0.00009 0.00005 -0.00004 3.12249 D383 3.10826 0.00000 -0.00013 0.00000 -0.00013 3.10813 D384 -1.07999 -0.00000 -0.00003 -0.00004 -0.00007 -1.08006 D385 1.00605 -0.00000 -0.00006 -0.00000 -0.00007 1.00599 D386 0.02633 0.00000 0.00011 -0.00014 -0.00002 0.02631 D387 -3.13836 0.00000 0.00012 -0.00003 0.00010 -3.13826 D388 -3.10998 0.00000 -0.00002 -0.00007 -0.00009 -3.11007 D389 0.00852 0.00000 -0.00001 0.00003 0.00003 0.00855 D390 -0.01267 0.00000 -0.00009 -0.00003 -0.00012 -0.01279 D391 3.14126 0.00000 -0.00011 0.00005 -0.00006 3.14120 D392 3.12359 0.00000 0.00004 -0.00009 -0.00005 3.12354 D393 -0.00566 0.00000 0.00002 -0.00001 0.00001 -0.00565 D394 3.11041 -0.00001 0.00000 0.00006 0.00006 3.11047 D395 -0.03422 -0.00000 -0.00012 0.00017 0.00005 -0.03417 D396 -0.00833 -0.00001 -0.00001 -0.00005 -0.00005 -0.00839 D397 3.13022 -0.00000 -0.00013 0.00006 -0.00007 3.13015 D398 0.00452 0.00001 0.00002 0.00004 0.00006 0.00458 D399 3.12760 0.00000 0.00015 -0.00006 0.00009 3.12769 D400 -3.13388 0.00000 0.00015 -0.00008 0.00007 -3.13381 D401 -0.01081 -0.00000 0.00028 -0.00017 0.00011 -0.01070 D402 -1.08465 -0.00000 -0.00009 0.00006 -0.00004 -1.08469 D403 1.01150 -0.00000 -0.00011 0.00008 -0.00003 1.01147 D404 3.10834 -0.00000 -0.00010 0.00006 -0.00004 3.10830 D405 2.05322 0.00000 -0.00024 0.00019 -0.00005 2.05317 D406 -2.13381 0.00001 -0.00026 0.00021 -0.00005 -2.13385 D407 -0.03697 0.00000 -0.00026 0.00020 -0.00006 -0.03703 D408 -3.12870 -0.00001 -0.00004 0.00006 0.00002 -3.12868 D409 0.00057 -0.00001 -0.00002 -0.00002 -0.00004 0.00053 D410 0.02988 -0.00001 -0.00016 0.00015 -0.00002 0.02987 D411 -3.12403 -0.00001 -0.00014 0.00007 -0.00007 -3.12411 D412 -1.84849 -0.00002 -0.00069 0.00039 -0.00030 -1.84879 D413 0.30508 -0.00000 -0.00062 0.00038 -0.00024 0.30484 D414 2.35097 0.00001 -0.00064 0.00043 -0.00021 2.35077 D415 1.27164 -0.00002 -0.00054 0.00028 -0.00026 1.27138 D416 -2.85798 -0.00000 -0.00047 0.00027 -0.00020 -2.85818 D417 -0.81208 0.00001 -0.00049 0.00032 -0.00017 -0.81225 D418 -2.20679 0.00004 -0.00022 0.00027 0.00005 -2.20674 D419 -0.15036 0.00000 -0.00024 0.00003 -0.00021 -0.15057 D420 1.91109 0.00002 -0.00023 0.00013 -0.00011 1.91098 D421 1.92673 0.00002 -0.00025 0.00026 0.00002 1.92674 D422 -2.30002 -0.00002 -0.00028 0.00003 -0.00025 -2.30027 D423 -0.23858 0.00000 -0.00026 0.00012 -0.00014 -0.23872 D424 -0.09670 0.00002 -0.00029 0.00028 -0.00001 -0.09671 D425 1.95974 -0.00002 -0.00032 0.00004 -0.00028 1.95946 D426 -2.26201 0.00000 -0.00031 0.00013 -0.00017 -2.26218 D427 0.63285 -0.00001 0.00049 -0.00049 0.00000 0.63285 D428 -2.54278 -0.00001 0.00020 -0.00039 -0.00019 -2.54297 D429 -1.47017 -0.00000 0.00063 -0.00047 0.00016 -1.47001 D430 1.63739 0.00000 0.00034 -0.00038 -0.00004 1.63736 D431 2.81439 0.00001 0.00046 -0.00024 0.00022 2.81460 D432 -0.36124 0.00001 0.00017 -0.00014 0.00002 -0.36121 D433 -0.60961 0.00000 0.00289 0.00001 0.00290 -0.60670 D434 1.46446 0.00001 0.00306 -0.00006 0.00300 1.46746 D435 -2.74663 0.00000 0.00270 0.00000 0.00270 -2.74393 D436 2.54486 0.00000 0.00347 0.00006 0.00353 2.54838 D437 -1.66426 0.00001 0.00364 -0.00001 0.00363 -1.66063 D438 0.40783 0.00000 0.00327 0.00005 0.00332 0.41116 D439 -2.50106 -0.00001 -0.00761 -0.00026 -0.00787 -2.50893 D440 -0.37383 -0.00001 -0.00779 -0.00005 -0.00784 -0.38167 D441 1.73402 0.00000 -0.00821 0.00008 -0.00814 1.72588 D442 0.63647 -0.00001 -0.00721 -0.00030 -0.00751 0.62896 D443 2.76370 -0.00000 -0.00739 -0.00009 -0.00748 2.75622 D444 -1.41164 0.00001 -0.00781 0.00003 -0.00778 -1.41942 D445 -1.47991 -0.00002 -0.00158 -0.00071 -0.00230 -1.48221 D446 0.61966 -0.00002 -0.00140 -0.00079 -0.00220 0.61747 D447 2.73109 -0.00000 -0.00138 -0.00063 -0.00200 2.72908 D448 1.64227 -0.00000 -0.00116 -0.00091 -0.00207 1.64021 D449 -2.54134 -0.00001 -0.00098 -0.00099 -0.00197 -2.54330 D450 -0.42991 0.00001 -0.00095 -0.00082 -0.00177 -0.43169 Item Value Threshold Converged? Maximum Force 0.000138 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.012935 0.010000 NO RMS Displacement 0.001602 0.006667 YES Predicted change in Energy=-4.841587D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 08:01:59 2025, MaxMem= 4026531840 cpu: 7.4 elap: 0.5 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.449283 6.379143 18.197102 2 1 0 21.884428 5.447419 18.191686 3 6 0 21.304042 6.941850 19.542648 4 1 0 20.238214 7.046464 19.769755 5 6 0 21.955761 5.982304 20.585528 6 1 0 23.047356 6.050308 20.483910 7 1 0 21.693945 6.357008 21.579263 8 6 0 21.518534 4.563997 20.389909 9 7 0 22.016275 3.830809 19.322264 10 6 0 21.339314 2.690098 19.368361 11 1 0 21.496464 1.874010 18.679910 12 7 0 20.437987 2.612803 20.396316 13 6 0 20.559453 3.817502 21.043518 14 1 0 19.962195 4.062081 21.907449 15 6 0 21.902382 8.346520 19.696754 16 8 0 21.648125 9.047871 20.668942 17 7 0 13.094859 3.036185 26.327180 18 1 0 13.586286 2.940061 27.209396 19 6 0 13.924281 2.842120 25.138885 20 1 0 14.227957 3.807709 24.721941 21 6 0 15.165467 2.009198 25.515062 22 1 0 14.849581 1.056610 25.953364 23 1 0 15.743291 1.778572 24.616092 24 16 0 16.291662 2.810146 26.721297 25 6 0 13.195341 2.110453 23.994544 26 8 0 13.507098 2.374680 22.830324 27 7 0 12.176855 3.577700 20.065347 28 1 0 12.914833 4.236823 20.273238 29 6 0 12.322949 2.753772 18.879251 30 1 0 11.489118 2.944732 18.195700 31 6 0 13.667546 3.027216 18.181112 32 1 0 14.490342 2.727166 18.836927 33 1 0 13.712172 2.419867 17.273471 34 16 0 13.895771 4.810690 17.777000 35 6 0 12.251752 1.243024 19.183728 36 8 0 11.758709 0.467597 18.355716 37 7 0 12.819963 0.844868 20.344464 38 1 0 13.072644 1.529191 21.059386 39 6 0 12.847752 -0.568616 20.725204 40 1 0 12.980430 -1.142588 19.804232 41 6 0 14.002692 -0.895048 21.688687 42 1 0 13.877708 -0.326075 22.613195 43 1 0 13.900089 -1.955938 21.952940 44 6 0 15.362889 -0.648500 21.112957 45 7 0 15.905041 -1.468711 20.140303 46 6 0 17.098615 -0.949888 19.916110 47 1 0 17.814196 -1.363916 19.221417 48 7 0 17.399687 0.154574 20.695279 49 6 0 16.273805 0.341747 21.445927 50 1 0 16.176740 1.154813 22.146767 51 6 0 11.465827 -0.891039 21.329712 52 8 0 11.220011 -0.843729 22.539897 53 26 0 19.018201 1.253103 20.646315 54 6 0 20.753477 -1.046685 18.813969 55 6 0 20.301603 0.029484 23.509640 56 6 0 17.260568 3.626639 22.440418 57 6 0 17.696984 2.536015 17.748493 58 7 0 20.261278 -0.182544 21.067072 59 6 0 20.906950 -1.044326 20.190005 60 6 0 21.756380 -1.983801 20.910297 61 6 0 21.615986 -1.680806 22.239993 62 6 0 20.691830 -0.562418 22.321888 63 6 0 22.260083 -2.358080 23.410153 64 6 0 22.612966 -3.036884 20.270656 65 6 0 24.044911 -2.559117 19.899351 66 6 0 25.120631 -2.797226 20.985556 67 8 0 26.245613 -2.278679 20.759190 68 8 0 24.853117 -3.507174 21.993777 69 7 0 18.813816 1.743027 22.609142 70 6 0 19.426173 1.106173 23.648992 71 6 0 19.050146 1.692785 24.915971 72 6 0 18.184494 2.722590 24.619318 73 6 0 18.046740 2.735559 23.168232 74 6 0 19.544775 1.222794 26.253646 75 6 0 17.498952 3.675278 25.554271 76 6 0 18.450938 4.498361 26.434624 77 7 0 17.731040 2.811772 20.178608 78 6 0 17.115137 3.659654 21.055456 79 6 0 16.274316 4.606258 20.352683 80 6 0 16.407922 4.316638 19.012940 81 6 0 17.317672 3.177689 18.936657 82 6 0 15.422203 5.640613 21.030835 83 6 0 15.772892 4.978065 17.823876 84 6 0 16.084101 6.477144 17.682878 85 7 0 19.176550 0.805978 18.664481 86 6 0 18.539842 1.447010 17.621644 87 6 0 18.905028 0.832541 16.353213 88 6 0 19.778116 -0.179686 16.643934 89 6 0 19.927663 -0.169931 18.099677 90 6 0 18.389336 1.263824 15.012633 91 6 0 20.465906 -1.157698 15.740623 92 6 0 19.881675 -2.598678 15.805939 93 6 0 20.974436 -3.694192 16.102968 94 8 0 21.889494 -3.349305 16.896398 95 8 0 20.771754 -4.791703 15.537176 96 1 0 17.299693 1.145818 14.938124 97 1 0 18.613435 2.319318 14.804824 98 1 0 18.838064 0.667801 14.212431 99 1 0 14.825271 5.186457 21.833359 100 1 0 16.027290 6.436238 21.487204 101 1 0 14.731079 6.111732 20.327922 102 1 0 19.640404 0.131531 26.280571 103 1 0 20.535288 1.636162 26.491404 104 1 0 18.857598 1.508955 27.054287 105 1 0 22.548320 -1.635309 24.184126 106 1 0 21.574570 -3.079328 23.880658 107 1 0 23.162872 -2.892504 23.088563 108 1 0 19.156038 -2.676434 16.626981 109 1 0 19.343617 -2.853737 14.887528 110 1 0 15.731314 7.047310 18.546870 111 1 0 17.165060 6.631873 17.594220 112 1 0 15.604757 6.886516 16.785455 113 1 0 19.052646 3.860930 27.088536 114 1 0 19.136569 5.060779 25.791786 115 1 0 17.895635 5.209057 27.057595 116 1 0 24.365383 -3.099140 18.999460 117 1 0 24.053841 -1.497616 19.627235 118 1 0 20.429915 -0.788185 14.708529 119 1 0 21.521926 -1.232803 16.022122 120 1 0 22.723360 -3.882570 20.955780 121 1 0 22.133603 -3.402691 19.355117 122 1 0 17.280450 2.919445 16.823569 123 1 0 16.700866 4.371116 22.995427 124 1 0 20.726356 -0.384941 24.416740 125 1 0 21.296043 -1.797619 18.236827 126 1 0 16.122364 4.486694 16.913687 127 1 0 16.887558 4.376793 24.981943 128 6 0 20.461236 6.585621 17.266926 129 8 0 19.631435 7.487631 17.361443 130 6 0 20.462392 5.593512 16.112812 131 1 0 21.474018 5.283867 15.831207 132 1 0 19.916399 4.692198 16.418939 133 1 0 19.954325 6.037412 15.253882 134 7 0 22.790287 8.711362 18.724255 135 1 0 22.811256 8.177230 17.867081 136 1 0 23.109254 9.669346 18.719951 137 6 0 12.045279 3.925833 26.306674 138 8 0 11.595295 4.391208 25.269135 139 6 0 11.477327 4.288103 27.672903 140 1 0 10.395234 4.408459 27.583326 141 1 0 11.699868 3.540793 28.441487 142 1 0 11.895957 5.249743 27.992988 143 7 0 12.332836 1.143636 24.360535 144 1 0 11.918282 0.504327 23.673012 145 1 0 12.112755 1.020974 25.337808 146 6 0 10.972753 3.687339 20.706077 147 8 0 10.009221 2.992904 20.392951 148 6 0 10.928372 4.702024 21.836200 149 1 0 11.289923 4.256422 22.768768 150 1 0 11.545815 5.582680 21.625810 151 1 0 9.891565 5.012470 21.983117 152 7 0 10.524121 -1.202486 20.399610 153 1 0 10.718574 -0.900431 19.443800 154 1 0 9.562189 -1.161475 20.714441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243359 0.0160329 0.0153256 Leave Link 202 at Tue Apr 1 08:01:59 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18656.4072119935 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 724. Leave Link 301 at Tue Apr 1 08:01:59 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74623 LenP2D= 215278. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1281 1289 1297 1303 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 08:02:02 2025, MaxMem= 4026531840 cpu: 61.7 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 08:02:03 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000444 0.000521 -0.000516 Rot= 1.000000 -0.000005 0.000007 0.000001 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 08:02:04 2025, MaxMem= 4026531840 cpu: 29.1 elap: 1.7 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80102834881 DIIS: error= 1.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80102834881 IErMin= 1 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.932 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=7.87D-04 OVMax= 7.74D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.56D-06 CP: 1.00D+00 E= -4819.80105588810 Delta-E= -0.000027539289 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4819.80105588810 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-01 0.107D+01 Coeff: -0.670D-01 0.107D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.90D-06 MaxDP=1.73D-03 DE=-2.75D-05 OVMax= 8.13D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.90D-06 CP: 1.00D+00 9.71D-01 E= -4819.80100286400 Delta-E= 0.000053024105 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4819.80105588810 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-05 BMatP= 2.94D-07 IDIUse=3 WtCom= 3.58D-01 WtEn= 6.42D-01 Coeff-Com: -0.729D-01 0.103D+01 0.455D-01 Coeff-En: 0.000D+00 0.975D+00 0.254D-01 Coeff: -0.261D-01 0.993D+00 0.326D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=1.35D-03 DE= 5.30D-05 OVMax= 5.59D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.93D-07 CP: 1.00D+00 1.04D+00 3.09D-01 E= -4819.80105283285 Delta-E= -0.000049968850 Rises=F Damp=F DIIS: error= 7.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4819.80105588810 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 7.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-01 0.742D+00-0.477D-01 0.365D+00 Coeff: -0.589D-01 0.742D+00-0.477D-01 0.365D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=6.17D-04 DE=-5.00D-05 OVMax= 3.63D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 1.10D+00 -8.88D-02 -1.68D-01 E= -4819.80105469708 Delta-E= -0.000001864239 Rises=F Damp=F DIIS: error= 4.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4819.80105588810 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 4.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.540D+00-0.527D-01 0.397D+00 0.161D+00 Coeff: -0.452D-01 0.540D+00-0.527D-01 0.397D+00 0.161D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=3.36D-04 DE=-1.86D-06 OVMax= 1.72D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.86D-07 CP: 1.00D+00 1.09D+00 6.54D-02 6.51D-01 -1.67D-01 E= -4819.80105617286 Delta-E= -0.000001475772 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4819.80105617286 IErMin= 6 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-01 0.280D+00-0.372D-01 0.292D+00 0.198D+00 0.292D+00 Coeff: -0.248D-01 0.280D+00-0.372D-01 0.292D+00 0.198D+00 0.292D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.47D-07 MaxDP=1.46D-04 DE=-1.48D-06 OVMax= 9.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.09D+00 9.41D-02 2.92D-01 3.59D-01 CP: 1.01D-01 E= -4819.80105626457 Delta-E= -0.000000091713 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4819.80105626457 IErMin= 7 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.128D+00-0.345D-01 0.201D+00 0.151D+00 0.307D+00 Coeff-Com: 0.258D+00 Coeff: -0.121D-01 0.128D+00-0.345D-01 0.201D+00 0.151D+00 0.307D+00 Coeff: 0.258D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=6.71D-05 DE=-9.17D-08 OVMax= 4.70D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.09D+00 4.75D-02 5.26D-01 1.81D-01 CP: 4.02D-01 2.86D-01 E= -4819.80105637496 Delta-E= -0.000000110394 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4819.80105637496 IErMin= 8 ErrMin= 3.32D-06 ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-09 BMatP= 9.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-02 0.420D-01-0.177D-01 0.101D+00 0.856D-01 0.206D+00 Coeff-Com: 0.235D+00 0.353D+00 Coeff: -0.445D-02 0.420D-01-0.177D-01 0.101D+00 0.856D-01 0.206D+00 Coeff: 0.235D+00 0.353D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=1.70D-05 DE=-1.10D-07 OVMax= 1.07D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.90D-08 CP: 1.00D+00 1.09D+00 6.00D-02 4.58D-01 2.21D-01 CP: 4.11D-01 4.38D-01 4.54D-01 E= -4819.80105638613 Delta-E= -0.000000011169 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4819.80105638613 IErMin= 9 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 8.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-03-0.235D-02-0.615D-02 0.278D-01 0.244D-01 0.840D-01 Coeff-Com: 0.116D+00 0.297D+00 0.459D+00 Coeff: -0.226D-03-0.235D-02-0.615D-02 0.278D-01 0.244D-01 0.840D-01 Coeff: 0.116D+00 0.297D+00 0.459D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=3.91D-06 DE=-1.12D-08 OVMax= 1.34D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.09D+00 6.00D-02 4.76D-01 2.20D-01 CP: 4.14D-01 4.66D-01 5.90D-01 7.95D-01 E= -4819.80105638651 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4819.80105638651 IErMin=10 ErrMin= 4.98D-07 ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-03-0.875D-02-0.189D-02 0.216D-02-0.558D-03 0.209D-01 Coeff-Com: 0.265D-01 0.140D+00 0.273D+00 0.548D+00 Coeff: 0.592D-03-0.875D-02-0.189D-02 0.216D-02-0.558D-03 0.209D-01 Coeff: 0.265D-01 0.140D+00 0.273D+00 0.548D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=2.80D-06 DE=-3.82D-10 OVMax= 1.31D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.09D+00 5.86D-02 4.78D-01 2.22D-01 CP: 4.23D-01 4.78D-01 6.41D-01 9.96D-01 1.12D+00 E= -4819.80105638584 Delta-E= 0.000000000677 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4819.80105638651 IErMin=11 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-11 BMatP= 2.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-03-0.528D-02-0.364D-03-0.295D-02-0.682D-02-0.497D-03 Coeff-Com: -0.977D-02 0.397D-01 0.782D-01 0.358D+00 0.549D+00 Coeff: 0.426D-03-0.528D-02-0.364D-03-0.295D-02-0.682D-02-0.497D-03 Coeff: -0.977D-02 0.397D-01 0.782D-01 0.358D+00 0.549D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.59D-06 DE= 6.77D-10 OVMax= 1.23D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.68D-09 CP: 1.00D+00 1.09D+00 5.91D-02 4.81D-01 2.18D-01 CP: 4.32D-01 4.94D-01 6.86D-01 1.14D+00 1.48D+00 CP: 8.69D-01 E= -4819.80105638632 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -4819.80105638651 IErMin=12 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 6.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-04 0.856D-04 0.478D-03-0.385D-02-0.768D-02-0.133D-01 Coeff-Com: -0.310D-01-0.432D-01-0.997D-01 0.187D-01 0.588D+00 0.592D+00 Coeff: 0.684D-04 0.856D-04 0.478D-03-0.385D-02-0.768D-02-0.133D-01 Coeff: -0.310D-01-0.432D-01-0.997D-01 0.187D-01 0.588D+00 0.592D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=2.93D-06 DE=-4.84D-10 OVMax= 1.32D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.50D-09 CP: 1.00D+00 1.09D+00 5.88D-02 4.82D-01 2.19D-01 CP: 4.37D-01 5.12D-01 7.29D-01 1.30D+00 1.81D+00 CP: 1.40D+00 7.33D-01 E= -4819.80105638668 Delta-E= -0.000000000357 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4819.80105638668 IErMin=13 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 4.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03 0.337D-02 0.537D-03-0.159D-02-0.410D-02-0.119D-01 Coeff-Com: -0.279D-01-0.631D-01-0.151D+00-0.196D+00 0.301D+00 0.582D+00 Coeff-Com: 0.568D+00 Coeff: -0.192D-03 0.337D-02 0.537D-03-0.159D-02-0.410D-02-0.119D-01 Coeff: -0.279D-01-0.631D-01-0.151D+00-0.196D+00 0.301D+00 0.582D+00 Coeff: 0.568D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=2.46D-06 DE=-3.57D-10 OVMax= 1.14D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.56D-09 CP: 1.00D+00 1.09D+00 5.88D-02 4.84D-01 2.19D-01 CP: 4.43D-01 5.25D-01 7.66D-01 1.45D+00 2.14D+00 CP: 1.72D+00 1.13D+00 6.81D-01 E= -4819.80105638713 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 7.80D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4819.80105638713 IErMin=14 ErrMin= 7.80D-08 ErrMax= 7.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-12 BMatP= 1.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.272D-02 0.264D-03-0.257D-04-0.111D-02-0.533D-02 Coeff-Com: -0.140D-01-0.364D-01-0.924D-01-0.162D+00 0.728D-01 0.280D+00 Coeff-Com: 0.448D+00 0.508D+00 Coeff: -0.176D-03 0.272D-02 0.264D-03-0.257D-04-0.111D-02-0.533D-02 Coeff: -0.140D-01-0.364D-01-0.924D-01-0.162D+00 0.728D-01 0.280D+00 Coeff: 0.448D+00 0.508D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=6.24D-09 MaxDP=1.16D-06 DE=-4.51D-10 OVMax= 5.64D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.67D-09 CP: 1.00D+00 1.09D+00 5.85D-02 4.86D-01 2.19D-01 CP: 4.46D-01 5.30D-01 7.81D-01 1.50D+00 2.27D+00 CP: 1.87D+00 1.25D+00 1.02D+00 6.78D-01 E= -4819.80105638715 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 5.91D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4819.80105638715 IErMin=15 ErrMin= 5.91D-08 ErrMax= 5.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 3.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-04 0.131D-02 0.211D-03 0.141D-03 0.658D-04-0.156D-02 Coeff-Com: -0.469D-02-0.135D-01-0.370D-01-0.788D-01-0.530D-02 0.852D-01 Coeff-Com: 0.197D+00 0.391D+00 0.466D+00 Coeff: -0.902D-04 0.131D-02 0.211D-03 0.141D-03 0.658D-04-0.156D-02 Coeff: -0.469D-02-0.135D-01-0.370D-01-0.788D-01-0.530D-02 0.852D-01 Coeff: 0.197D+00 0.391D+00 0.466D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.00D-09 MaxDP=4.02D-07 DE=-1.82D-11 OVMax= 1.45D-06 SCF Done: E(RB3LYP) = -4819.80105639 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0168 KE= 4.740364760029D+03 PE=-4.868099863434D+04 EE= 2.046442560593D+04 Leave Link 502 at Tue Apr 1 08:07:42 2025, MaxMem= 4026531840 cpu: 6057.6 elap: 337.3 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 08:07:42 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74623 LenP2D= 215278. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Apr 1 08:07:42 2025, MaxMem= 4026531840 cpu: 13.4 elap: 0.8 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 08:07:43 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Tue Apr 1 08:09:01 2025, MaxMem= 4026531840 cpu: 1415.4 elap: 78.7 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61604319D+01 1.76754745D+00-7.27817341D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000010754 0.000008705 -0.000047227 2 1 -0.000016020 0.000007177 0.000005331 3 6 0.000026461 0.000003045 0.000090946 4 1 -0.000005314 -0.000005548 -0.000006663 5 6 -0.000038890 0.000027926 -0.000035201 6 1 0.000008270 -0.000005665 0.000004277 7 1 0.000004085 0.000009722 -0.000001405 8 6 -0.000007151 0.000017231 0.000018070 9 7 -0.000005334 -0.000026328 -0.000021325 10 6 0.000055656 -0.000008166 0.000023100 11 1 -0.000003996 0.000002293 -0.000005760 12 7 -0.000056794 -0.000001425 -0.000025502 13 6 -0.000005696 0.000022885 -0.000022177 14 1 0.000008824 -0.000003121 0.000010151 15 6 0.000025841 -0.000040597 -0.000022213 16 8 -0.000029087 0.000006584 0.000017004 17 7 -0.000024212 0.000017494 -0.000016721 18 1 0.000004070 -0.000005650 0.000003048 19 6 0.000029419 0.000000415 0.000030407 20 1 -0.000011365 -0.000001919 -0.000002880 21 6 -0.000046645 -0.000007351 -0.000011674 22 1 0.000004423 0.000002326 0.000006120 23 1 -0.000002067 0.000000407 0.000001876 24 16 0.000036285 0.000007296 -0.000012090 25 6 -0.000051495 0.000012338 0.000001605 26 8 0.000019219 -0.000009592 -0.000006103 27 7 -0.000011712 0.000005285 0.000014503 28 1 -0.000001706 0.000009959 -0.000007428 29 6 0.000013082 -0.000002388 -0.000026843 30 1 -0.000000079 0.000000226 -0.000003446 31 6 0.000002762 0.000005823 0.000001682 32 1 -0.000003181 -0.000010897 0.000005937 33 1 0.000003283 0.000001590 -0.000000249 34 16 0.000005985 -0.000002615 0.000011323 35 6 -0.000032756 -0.000023179 -0.000047621 36 8 0.000015162 0.000015911 0.000023802 37 7 0.000010048 -0.000017413 0.000011932 38 1 -0.000007548 -0.000010359 0.000015456 39 6 0.000016058 0.000045183 -0.000015307 40 1 -0.000006711 0.000003142 0.000004512 41 6 -0.000007068 -0.000023118 0.000006516 42 1 -0.000006466 0.000005321 0.000002468 43 1 0.000008692 0.000002111 -0.000010559 44 6 -0.000007468 0.000047754 0.000023180 45 7 0.000026210 -0.000029668 -0.000006848 46 6 -0.000004817 -0.000032145 0.000013725 47 1 -0.000001811 0.000005266 -0.000003085 48 7 0.000001801 0.000063006 -0.000036686 49 6 -0.000006429 -0.000017964 0.000008307 50 1 0.000004580 -0.000007669 -0.000005776 51 6 0.000010501 -0.000008217 -0.000009594 52 8 -0.000008050 -0.000015625 -0.000004913 53 26 0.000036664 -0.000058976 0.000067108 54 6 0.000016376 0.000000574 0.000019328 55 6 -0.000015011 0.000021566 0.000013070 56 6 0.000002123 0.000004876 -0.000010587 57 6 0.000002550 -0.000014242 -0.000010887 58 7 0.000004293 0.000011927 -0.000050025 59 6 -0.000014197 0.000007574 -0.000026453 60 6 0.000041478 -0.000039818 0.000036872 61 6 -0.000039866 0.000022705 -0.000001128 62 6 0.000032832 -0.000023738 -0.000004473 63 6 0.000008098 0.000002090 0.000002916 64 6 -0.000001733 0.000044641 -0.000000908 65 6 0.000002642 0.000000492 -0.000026082 66 6 -0.000016544 -0.000047009 0.000041134 67 8 0.000007703 0.000006648 -0.000001823 68 8 0.000010467 0.000028752 -0.000036808 69 7 -0.000052431 0.000025727 -0.000016621 70 6 0.000027399 -0.000024487 -0.000006489 71 6 0.000001071 -0.000006823 -0.000001127 72 6 0.000006908 0.000005021 -0.000002912 73 6 0.000018992 -0.000018734 -0.000001478 74 6 0.000000380 0.000005818 0.000004851 75 6 -0.000004459 -0.000002053 0.000016659 76 6 0.000011275 -0.000002697 0.000000304 77 7 -0.000011452 0.000006435 0.000000439 78 6 0.000009713 0.000009470 0.000011172 79 6 -0.000041020 -0.000017823 -0.000014443 80 6 0.000025687 0.000028356 0.000008831 81 6 -0.000002657 -0.000033112 0.000029566 82 6 0.000011810 0.000009133 -0.000007708 83 6 -0.000001214 0.000008184 -0.000005142 84 6 -0.000004919 0.000013540 -0.000010609 85 7 0.000002858 -0.000000176 -0.000004280 86 6 0.000010594 0.000021618 -0.000016264 87 6 -0.000017915 -0.000015601 0.000018480 88 6 -0.000017984 0.000040746 -0.000054280 89 6 0.000000171 -0.000017093 0.000007972 90 6 0.000005619 -0.000000277 0.000001220 91 6 -0.000006076 -0.000042086 0.000018998 92 6 0.000026608 0.000106396 -0.000034255 93 6 0.000026643 -0.000135613 0.000035281 94 8 -0.000013670 0.000068678 0.000001924 95 8 -0.000022615 0.000046032 -0.000015436 96 1 0.000000276 0.000002439 -0.000003410 97 1 0.000001284 -0.000000955 0.000001923 98 1 -0.000000435 -0.000004272 0.000001381 99 1 -0.000003055 0.000008851 0.000005337 100 1 0.000001759 -0.000006837 -0.000001939 101 1 -0.000006818 -0.000007705 0.000005077 102 1 0.000000992 0.000000899 0.000000784 103 1 -0.000001041 0.000000031 -0.000000647 104 1 -0.000000354 -0.000003193 -0.000002866 105 1 -0.000006339 -0.000005317 -0.000007777 106 1 -0.000004507 -0.000009283 0.000005124 107 1 0.000002020 0.000010791 -0.000005981 108 1 -0.000004472 -0.000023140 0.000013822 109 1 -0.000000591 -0.000007310 0.000007979 110 1 0.000003005 0.000002832 -0.000001868 111 1 0.000007618 -0.000012662 0.000005975 112 1 -0.000002962 0.000001769 0.000001416 113 1 -0.000003846 0.000003230 -0.000001158 114 1 -0.000003110 0.000000381 -0.000001771 115 1 -0.000000711 0.000000087 0.000000193 116 1 0.000003931 -0.000008347 -0.000001341 117 1 -0.000017513 0.000002846 0.000011402 118 1 0.000006376 0.000001192 -0.000004959 119 1 -0.000004496 -0.000007225 -0.000003231 120 1 -0.000006288 -0.000003577 0.000005986 121 1 0.000003807 -0.000011271 -0.000002384 122 1 0.000005666 0.000001835 0.000001820 123 1 -0.000001695 0.000001456 0.000005429 124 1 -0.000004318 -0.000002020 0.000000131 125 1 -0.000012241 -0.000000539 0.000010646 126 1 -0.000002053 0.000003283 0.000002816 127 1 -0.000001954 0.000003036 -0.000009254 128 6 0.000011161 -0.000105842 0.000073362 129 8 -0.000018066 0.000048825 -0.000020514 130 6 0.000003448 0.000010733 -0.000026853 131 1 0.000000257 0.000003050 -0.000001208 132 1 -0.000000683 0.000012119 0.000008477 133 1 0.000001269 -0.000000445 -0.000009441 134 7 0.000037877 -0.000004951 0.000026294 135 1 -0.000007411 0.000004857 -0.000018942 136 1 -0.000014027 0.000016370 -0.000016858 137 6 0.000020078 -0.000024034 0.000015113 138 8 -0.000013323 0.000008837 -0.000009613 139 6 0.000007921 -0.000014273 0.000001816 140 1 -0.000004992 0.000006065 -0.000006669 141 1 -0.000000631 0.000005127 -0.000002753 142 1 -0.000000101 0.000003574 0.000001196 143 7 0.000026027 0.000000198 0.000040028 144 1 -0.000002729 0.000002232 -0.000040716 145 1 0.000001146 0.000010931 0.000005057 146 6 0.000010112 -0.000028834 0.000044145 147 8 0.000004864 0.000012729 -0.000001390 148 6 -0.000004276 0.000011569 -0.000050290 149 1 0.000001796 -0.000013991 0.000008914 150 1 0.000006458 -0.000002671 0.000019124 151 1 -0.000003464 0.000007567 -0.000000397 152 7 0.000018886 0.000002846 0.000002554 153 1 -0.000012898 0.000006619 0.000018465 154 1 -0.000003916 0.000003049 -0.000013444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135613 RMS 0.000020922 Leave Link 716 at Tue Apr 1 08:09:01 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000087067 RMS 0.000013643 Search for a local minimum. Step number 55 out of a maximum of 924 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13643D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 DE= -4.97D-07 DEPred=-4.84D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.42D-02 DXMaxT set to 6.77D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 1 0 0 -1 0 ITU= 1 0 -1 -1 1 0 -1 1 0 -1 1 1 -1 -1 0 Eigenvalues --- 0.00013 0.00050 0.00061 0.00080 0.00211 Eigenvalues --- 0.00251 0.00265 0.00282 0.00323 0.00346 Eigenvalues --- 0.00369 0.00428 0.00462 0.00480 0.00503 Eigenvalues --- 0.00566 0.00589 0.00619 0.00692 0.00726 Eigenvalues --- 0.00735 0.00769 0.00784 0.00799 0.00832 Eigenvalues --- 0.00920 0.00951 0.00998 0.01035 0.01107 Eigenvalues --- 0.01169 0.01271 0.01297 0.01316 0.01332 Eigenvalues --- 0.01354 0.01359 0.01397 0.01417 0.01422 Eigenvalues --- 0.01445 0.01464 0.01490 0.01518 0.01548 Eigenvalues --- 0.01566 0.01581 0.01608 0.01651 0.01706 Eigenvalues --- 0.01718 0.01765 0.01790 0.01846 0.01879 Eigenvalues --- 0.01898 0.01903 0.01909 0.01941 0.01959 Eigenvalues --- 0.01963 0.01966 0.02008 0.02012 0.02016 Eigenvalues --- 0.02040 0.02060 0.02065 0.02090 0.02117 Eigenvalues --- 0.02134 0.02142 0.02158 0.02171 0.02174 Eigenvalues --- 0.02185 0.02199 0.02217 0.02226 0.02299 Eigenvalues --- 0.02350 0.02390 0.02451 0.02531 0.02584 Eigenvalues --- 0.02679 0.02746 0.02863 0.02975 0.03078 Eigenvalues --- 0.03161 0.03193 0.03253 0.03457 0.03581 Eigenvalues --- 0.03656 0.03857 0.03928 0.03962 0.04181 Eigenvalues --- 0.04210 0.04426 0.04480 0.04595 0.04653 Eigenvalues --- 0.04774 0.04780 0.04856 0.04972 0.05006 Eigenvalues --- 0.05080 0.05190 0.05214 0.05347 0.05365 Eigenvalues --- 0.05420 0.05424 0.05443 0.05461 0.05515 Eigenvalues --- 0.05607 0.05646 0.05654 0.05750 0.05794 Eigenvalues --- 0.05874 0.05969 0.06010 0.06078 0.06180 Eigenvalues --- 0.06292 0.06421 0.06665 0.06752 0.06931 Eigenvalues --- 0.06942 0.06972 0.06985 0.07083 0.07093 Eigenvalues --- 0.07113 0.07157 0.07195 0.07204 0.07214 Eigenvalues --- 0.07250 0.07297 0.07351 0.07382 0.07520 Eigenvalues --- 0.07594 0.07700 0.08027 0.08553 0.09216 Eigenvalues --- 0.09245 0.09510 0.09542 0.09622 0.09656 Eigenvalues --- 0.09767 0.09993 0.10618 0.11137 0.11213 Eigenvalues --- 0.11356 0.11712 0.12008 0.12262 0.12980 Eigenvalues --- 0.13038 0.13085 0.13289 0.13356 0.13505 Eigenvalues --- 0.13995 0.14218 0.14482 0.14538 0.15283 Eigenvalues --- 0.15577 0.15714 0.15752 0.15821 0.15888 Eigenvalues --- 0.15928 0.15941 0.15962 0.15971 0.15974 Eigenvalues --- 0.15980 0.15987 0.15991 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16004 0.16004 0.16008 0.16008 0.16012 Eigenvalues --- 0.16017 0.16022 0.16029 0.16035 0.16037 Eigenvalues --- 0.16061 0.16076 0.16087 0.16116 0.16140 Eigenvalues --- 0.16194 0.16264 0.16330 0.16545 0.16937 Eigenvalues --- 0.17070 0.17299 0.17570 0.17749 0.17990 Eigenvalues --- 0.18444 0.18608 0.19021 0.19257 0.19421 Eigenvalues --- 0.19630 0.20061 0.20220 0.20247 0.20823 Eigenvalues --- 0.21080 0.21137 0.21409 0.21783 0.21865 Eigenvalues --- 0.22109 0.22351 0.22472 0.22784 0.22827 Eigenvalues --- 0.23031 0.23206 0.23300 0.23339 0.23484 Eigenvalues --- 0.23652 0.23750 0.23788 0.23815 0.23863 Eigenvalues --- 0.23889 0.23980 0.24136 0.24269 0.24398 Eigenvalues --- 0.24505 0.24588 0.24688 0.24800 0.24816 Eigenvalues --- 0.24828 0.24884 0.24926 0.24938 0.24955 Eigenvalues --- 0.24978 0.24986 0.24988 0.24995 0.25006 Eigenvalues --- 0.25022 0.25035 0.25067 0.25097 0.25117 Eigenvalues --- 0.25129 0.25221 0.25438 0.25557 0.25676 Eigenvalues --- 0.25958 0.26282 0.26456 0.26596 0.26784 Eigenvalues --- 0.27360 0.27736 0.27922 0.27971 0.28384 Eigenvalues --- 0.28581 0.28678 0.28768 0.28962 0.29165 Eigenvalues --- 0.29719 0.30108 0.30317 0.30596 0.30618 Eigenvalues --- 0.30802 0.31372 0.31529 0.31850 0.32332 Eigenvalues --- 0.32355 0.32451 0.32492 0.32543 0.32783 Eigenvalues --- 0.32983 0.33017 0.33203 0.33403 0.33840 Eigenvalues --- 0.33876 0.33907 0.33924 0.33933 0.33944 Eigenvalues --- 0.33952 0.33981 0.33986 0.34009 0.34041 Eigenvalues --- 0.34060 0.34096 0.34127 0.34141 0.34150 Eigenvalues --- 0.34180 0.34191 0.34195 0.34201 0.34212 Eigenvalues --- 0.34221 0.34232 0.34273 0.34283 0.34291 Eigenvalues --- 0.34320 0.34332 0.34336 0.34374 0.34380 Eigenvalues --- 0.34394 0.34414 0.34436 0.34449 0.34468 Eigenvalues --- 0.34472 0.34477 0.34489 0.34500 0.34510 Eigenvalues --- 0.34515 0.34526 0.34556 0.34557 0.34590 Eigenvalues --- 0.34608 0.34638 0.34728 0.34806 0.34936 Eigenvalues --- 0.35076 0.35517 0.35593 0.35653 0.35745 Eigenvalues --- 0.35764 0.36067 0.36120 0.36128 0.36274 Eigenvalues --- 0.36365 0.36508 0.36744 0.37474 0.37745 Eigenvalues --- 0.38753 0.38793 0.38863 0.39597 0.39695 Eigenvalues --- 0.40048 0.40626 0.41606 0.42002 0.42417 Eigenvalues --- 0.42953 0.43248 0.43731 0.44659 0.44760 Eigenvalues --- 0.45149 0.45214 0.45283 0.45337 0.45456 Eigenvalues --- 0.45636 0.45817 0.45985 0.46048 0.46088 Eigenvalues --- 0.46315 0.46481 0.47069 0.47498 0.47826 Eigenvalues --- 0.47952 0.48516 0.48683 0.48932 0.49028 Eigenvalues --- 0.49274 0.50238 0.50617 0.50800 0.50943 Eigenvalues --- 0.51457 0.51616 0.52287 0.52550 0.53368 Eigenvalues --- 0.53722 0.54320 0.56757 0.58146 0.61309 Eigenvalues --- 0.61876 0.63269 0.76353 0.79468 0.80960 Eigenvalues --- 0.81762 0.90799 0.90945 0.91690 0.92176 Eigenvalues --- 0.93199 0.93544 0.93729 1.02941 1.50198 Eigenvalues --- 4.09832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-9.39165874D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.97D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8641317279D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.35D-07 Info= 0 Equed=N FErr= 4.75D-11 BErr= 8.39D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.49597 0.20107 1.42433 -0.47339 -1.04906 RFO-DIIS coefs: 0.03991 0.33509 0.05797 0.46159 -0.49350 Iteration 1 RMS(Cart)= 0.00089542 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000056 ITry= 1 IFail=0 DXMaxC= 7.62D-03 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94329 -0.00001 0.00003 0.00000 0.00004 1.94332 R2 2.76974 0.00002 -0.00004 0.00010 0.00006 2.76980 R3 2.59388 -0.00002 0.00012 -0.00010 0.00002 2.59390 R4 2.06881 0.00000 -0.00001 0.00001 0.00000 2.06881 R5 2.94765 -0.00006 0.00017 -0.00019 -0.00002 2.94762 R6 2.89989 -0.00001 0.00004 -0.00007 -0.00003 2.89986 R7 2.07572 0.00001 -0.00003 0.00003 -0.00001 2.07571 R8 2.06704 0.00000 0.00000 0.00000 0.00000 2.06704 R9 2.82893 -0.00001 -0.00000 0.00000 -0.00000 2.82893 R10 2.62201 0.00003 -0.00002 0.00007 0.00005 2.62206 R11 2.60775 -0.00002 0.00002 -0.00004 -0.00002 2.60773 R12 2.50816 -0.00001 -0.00000 -0.00002 -0.00002 2.50814 R13 2.03938 0.00000 -0.00000 0.00000 0.00000 2.03938 R14 2.58765 0.00001 0.00000 0.00001 0.00001 2.58766 R15 2.59445 0.00001 -0.00003 0.00004 0.00001 2.59446 R16 3.74484 -0.00003 0.00002 -0.00007 -0.00005 3.74480 R17 2.03785 0.00000 0.00001 -0.00000 0.00000 2.03785 R18 2.31574 0.00002 -0.00002 0.00003 0.00001 2.31574 R19 2.58225 0.00002 -0.00001 0.00001 0.00000 2.58226 R20 1.91697 0.00001 -0.00002 0.00002 -0.00001 1.91697 R21 2.76291 -0.00001 0.00003 -0.00000 0.00002 2.76293 R22 2.60036 -0.00002 0.00007 -0.00007 0.00000 2.60036 R23 2.06873 -0.00000 0.00000 0.00000 0.00000 2.06873 R24 2.91276 0.00000 0.00006 -0.00010 -0.00005 2.91271 R25 2.91300 -0.00000 -0.00010 0.00007 -0.00003 2.91297 R26 2.06950 -0.00000 0.00000 -0.00001 -0.00000 2.06950 R27 2.06596 -0.00000 -0.00000 0.00001 0.00001 2.06596 R28 3.46642 0.00002 -0.00006 0.00007 0.00002 3.46643 R29 3.56951 -0.00000 0.00009 -0.00012 -0.00003 3.56948 R30 2.33166 0.00001 -0.00001 0.00001 -0.00000 2.33166 R31 2.54419 -0.00002 0.00000 -0.00001 -0.00001 2.54418 R32 1.91066 0.00000 -0.00006 0.00003 -0.00003 1.91063 R33 2.74305 0.00002 -0.00010 0.00007 -0.00003 2.74302 R34 2.58583 -0.00001 -0.00001 0.00001 0.00000 2.58583 R35 2.06921 0.00000 -0.00002 0.00001 -0.00002 2.06920 R36 2.90926 -0.00000 0.00008 -0.00006 0.00003 2.90929 R37 2.91541 0.00001 -0.00001 -0.00001 -0.00002 2.91539 R38 2.06760 0.00000 -0.00000 0.00000 0.00000 2.06761 R39 2.06549 -0.00000 -0.00001 0.00001 -0.00000 2.06549 R40 3.48252 0.00001 0.00003 -0.00003 -0.00001 3.48251 R41 3.56242 -0.00001 0.00005 -0.00006 -0.00001 3.56241 R42 2.33745 -0.00003 0.00006 -0.00005 0.00001 2.33746 R43 2.55547 0.00002 -0.00006 0.00005 -0.00000 2.55546 R44 1.93017 0.00000 -0.00001 0.00001 -0.00000 1.93016 R45 2.76680 -0.00003 0.00011 -0.00012 -0.00001 2.76679 R46 2.06598 -0.00001 0.00003 -0.00002 0.00001 2.06599 R47 2.90842 0.00000 -0.00003 0.00001 -0.00002 2.90841 R48 2.91478 -0.00000 0.00001 -0.00000 0.00001 2.91479 R49 2.06497 0.00001 -0.00005 0.00004 -0.00000 2.06496 R50 2.07513 -0.00001 0.00002 -0.00003 -0.00000 2.07513 R51 2.82979 -0.00001 0.00002 -0.00000 0.00001 2.82980 R52 2.61352 0.00002 -0.00006 0.00008 0.00002 2.61354 R53 2.61932 -0.00001 0.00003 -0.00005 -0.00002 2.61929 R54 2.49562 -0.00003 0.00001 -0.00002 -0.00001 2.49561 R55 2.04062 -0.00000 0.00000 -0.00000 0.00000 2.04062 R56 2.61683 0.00001 -0.00005 0.00002 -0.00003 2.61680 R57 2.58148 0.00000 0.00006 0.00001 0.00007 2.58154 R58 3.69766 -0.00003 0.00013 -0.00021 -0.00008 3.69758 R59 2.03677 -0.00001 0.00001 -0.00002 -0.00001 2.03676 R60 2.33533 -0.00000 -0.00001 0.00001 0.00000 2.33533 R61 2.56954 -0.00001 0.00002 -0.00001 0.00001 2.56955 R62 3.67568 -0.00001 -0.00000 -0.00015 -0.00015 3.67553 R63 3.84246 -0.00001 -0.00001 -0.00010 -0.00011 3.84235 R64 3.92089 0.00000 0.00009 0.00011 0.00020 3.92109 R65 3.85090 0.00001 -0.00001 0.00012 0.00011 3.85101 R66 2.61646 -0.00002 0.00006 -0.00005 0.00000 2.61646 R67 2.64621 0.00001 -0.00001 0.00003 0.00002 2.64623 R68 2.06264 -0.00001 0.00002 -0.00001 0.00001 2.06265 R69 2.61396 0.00002 -0.00003 0.00002 -0.00000 2.61396 R70 2.63551 -0.00002 0.00004 -0.00004 -0.00001 2.63550 R71 2.04841 -0.00000 0.00001 -0.00000 0.00000 2.04841 R72 2.63331 -0.00000 -0.00002 0.00001 -0.00001 2.63330 R73 2.63233 -0.00001 0.00003 -0.00002 0.00002 2.63234 R74 2.04889 0.00000 0.00001 -0.00001 0.00000 2.04889 R75 2.65058 0.00002 -0.00004 0.00003 -0.00001 2.65057 R76 2.61332 -0.00001 0.00001 -0.00002 -0.00001 2.61331 R77 2.04929 -0.00000 0.00001 -0.00000 0.00000 2.04929 R78 2.62448 -0.00001 -0.00001 -0.00001 -0.00002 2.62446 R79 2.60771 0.00001 0.00001 0.00002 0.00003 2.60774 R80 2.75341 0.00002 -0.00005 0.00008 0.00003 2.75344 R81 2.59079 -0.00000 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-3.12868 -0.00000 0.00002 0.00008 0.00010 -3.12858 D409 0.00053 -0.00000 0.00002 -0.00000 0.00002 0.00055 D410 0.02987 -0.00000 -0.00007 0.00017 0.00010 0.02997 D411 -3.12411 -0.00000 -0.00007 0.00010 0.00003 -3.12408 D412 -1.84879 -0.00001 -0.00050 0.00052 0.00003 -1.84877 D413 0.30484 0.00000 -0.00044 0.00049 0.00005 0.30489 D414 2.35077 0.00001 -0.00044 0.00054 0.00009 2.35086 D415 1.27138 -0.00001 -0.00038 0.00040 0.00002 1.27140 D416 -2.85818 -0.00000 -0.00032 0.00036 0.00004 -2.85814 D417 -0.81225 0.00001 -0.00033 0.00041 0.00008 -0.81216 D418 -2.20674 0.00002 -0.00033 0.00038 0.00005 -2.20669 D419 -0.15057 0.00000 -0.00042 0.00020 -0.00022 -0.15079 D420 1.91098 0.00001 -0.00036 0.00025 -0.00011 1.91087 D421 1.92674 0.00001 -0.00036 0.00039 0.00004 1.92678 D422 -2.30027 -0.00001 -0.00044 0.00021 -0.00023 -2.30050 D423 -0.23872 0.00000 -0.00039 0.00026 -0.00012 -0.23884 D424 -0.09671 0.00001 -0.00040 0.00042 0.00002 -0.09669 D425 1.95946 -0.00001 -0.00048 0.00023 -0.00025 1.95921 D426 -2.26218 0.00000 -0.00043 0.00029 -0.00014 -2.26232 D427 0.63285 -0.00001 0.00057 -0.00048 0.00008 0.63293 D428 -2.54297 0.00001 0.00024 -0.00032 -0.00008 -2.54304 D429 -1.47001 -0.00001 0.00071 -0.00052 0.00018 -1.46983 D430 1.63736 0.00000 0.00038 -0.00036 0.00003 1.63738 D431 2.81460 -0.00000 0.00057 -0.00025 0.00033 2.81493 D432 -0.36121 0.00002 0.00025 -0.00008 0.00017 -0.36105 D433 -0.60670 0.00001 0.00282 -0.00033 0.00250 -0.60421 D434 1.46746 0.00001 0.00301 -0.00044 0.00257 1.47004 D435 -2.74393 0.00001 0.00264 -0.00031 0.00234 -2.74159 D436 2.54838 -0.00001 0.00304 -0.00035 0.00269 2.55107 D437 -1.66063 -0.00001 0.00323 -0.00046 0.00276 -1.65787 D438 0.41116 -0.00001 0.00286 -0.00033 0.00253 0.41369 D439 -2.50893 -0.00000 -0.00101 -0.00024 -0.00126 -2.51019 D440 -0.38167 -0.00000 -0.00124 0.00001 -0.00123 -0.38290 D441 1.72588 0.00000 -0.00132 0.00015 -0.00117 1.72471 D442 0.62896 -0.00000 -0.00066 -0.00042 -0.00108 0.62788 D443 2.75622 -0.00000 -0.00088 -0.00017 -0.00105 2.75517 D444 -1.41942 0.00000 -0.00096 -0.00003 -0.00099 -1.42041 D445 -1.48221 -0.00001 -0.00066 -0.00087 -0.00152 -1.48373 D446 0.61747 -0.00002 -0.00052 -0.00096 -0.00148 0.61599 D447 2.72908 -0.00001 -0.00050 -0.00079 -0.00129 2.72779 D448 1.64021 -0.00000 -0.00022 -0.00131 -0.00153 1.63867 D449 -2.54330 -0.00001 -0.00008 -0.00141 -0.00149 -2.54479 D450 -0.43169 0.00000 -0.00006 -0.00124 -0.00130 -0.43299 Item Value Threshold Converged? Maximum Force 0.000087 0.002500 YES RMS Force 0.000014 0.001667 YES Maximum Displacement 0.007623 0.010000 YES RMS Displacement 0.000895 0.006667 YES Predicted change in Energy=-2.144243D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0283 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4657 -DE/DX = 0.0 ! ! R3 R(1,128) 1.3726 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0948 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5598 -DE/DX = -0.0001 ! ! R6 R(3,15) 1.5346 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0984 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0938 -DE/DX = 0.0 ! ! R9 R(5,8) 1.497 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3875 -DE/DX = 0.0 ! ! R11 R(8,13) 1.38 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3273 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0792 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3693 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3729 -DE/DX = 0.0 ! ! R16 R(12,53) 1.9817 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0784 -DE/DX = 0.0 ! ! R18 R(15,16) 1.2254 -DE/DX = 0.0 ! ! R19 R(15,134) 1.3665 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0144 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4621 -DE/DX = 0.0 ! ! R22 R(17,137) 1.376 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0947 -DE/DX = 0.0 ! ! R24 R(19,21) 1.5414 -DE/DX = 0.0 ! ! R25 R(19,25) 1.5415 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0951 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0933 -DE/DX = 0.0 ! ! R28 R(21,24) 1.8343 -DE/DX = 0.0 ! ! R29 R(24,75) 1.8889 -DE/DX = 0.0 ! ! R30 R(25,26) 1.2339 -DE/DX = 0.0 ! ! R31 R(25,143) 1.3463 -DE/DX = 0.0 ! ! R32 R(27,28) 1.0111 -DE/DX = 0.0 ! ! R33 R(27,29) 1.4516 -DE/DX = 0.0 ! ! R34 R(27,146) 1.3684 -DE/DX = 0.0 ! ! R35 R(29,30) 1.095 -DE/DX = 0.0 ! ! R36 R(29,31) 1.5395 -DE/DX = 0.0 ! ! R37 R(29,35) 1.5428 -DE/DX = 0.0 ! ! R38 R(31,32) 1.0941 -DE/DX = 0.0 ! ! R39 R(31,33) 1.093 -DE/DX = 0.0 ! ! R40 R(31,34) 1.8429 -DE/DX = 0.0 ! ! R41 R(34,83) 1.8852 -DE/DX = 0.0 ! ! R42 R(35,36) 1.2369 -DE/DX = 0.0 ! ! R43 R(35,37) 1.3523 -DE/DX = 0.0 ! ! R44 R(37,38) 1.0214 -DE/DX = 0.0 ! ! R45 R(37,39) 1.4641 -DE/DX = 0.0 ! ! R46 R(39,40) 1.0933 -DE/DX = 0.0 ! ! R47 R(39,41) 1.5391 -DE/DX = 0.0 ! ! R48 R(39,51) 1.5424 -DE/DX = 0.0 ! ! R49 R(41,42) 1.0927 -DE/DX = 0.0 ! ! R50 R(41,43) 1.0981 -DE/DX = 0.0 ! ! R51 R(41,44) 1.4975 -DE/DX = 0.0 ! ! R52 R(44,45) 1.383 -DE/DX = 0.0 ! ! R53 R(44,49) 1.3861 -DE/DX = 0.0 ! ! R54 R(45,46) 1.3206 -DE/DX = 0.0 ! ! R55 R(46,47) 1.0798 -DE/DX = 0.0 ! ! R56 R(46,48) 1.3848 -DE/DX = 0.0 ! ! R57 R(48,49) 1.3661 -DE/DX = 0.0 ! ! R58 R(48,53) 1.9567 -DE/DX = 0.0 ! ! R59 R(49,50) 1.0778 -DE/DX = 0.0 ! ! R60 R(51,52) 1.2358 -DE/DX = 0.0 ! ! R61 R(51,152) 1.3597 -DE/DX = 0.0 ! ! R62 R(53,58) 1.9451 -DE/DX = 0.0 ! ! R63 R(53,69) 2.0333 -DE/DX = 0.0 ! ! R64 R(53,77) 2.0748 -DE/DX = 0.0 ! ! R65 R(53,85) 2.0378 -DE/DX = 0.0 ! ! R66 R(54,59) 1.3846 -DE/DX = 0.0 ! ! R67 R(54,89) 1.4003 -DE/DX = 0.0 ! ! R68 R(54,125) 1.0915 -DE/DX = 0.0 ! ! R69 R(55,62) 1.3832 -DE/DX = 0.0 ! ! R70 R(55,70) 1.3947 -DE/DX = 0.0 ! ! R71 R(55,124) 1.084 -DE/DX = 0.0 ! ! R72 R(56,73) 1.3935 -DE/DX = 0.0 ! ! R73 R(56,78) 1.393 -DE/DX = 0.0 ! ! R74 R(56,123) 1.0842 -DE/DX = 0.0 ! ! R75 R(57,81) 1.4026 -DE/DX = 0.0 ! ! R76 R(57,86) 1.3829 -DE/DX = 0.0 ! ! R77 R(57,122) 1.0844 -DE/DX = 0.0 ! ! R78 R(58,59) 1.3888 -DE/DX = 0.0 ! ! R79 R(58,62) 1.3799 -DE/DX = 0.0 ! ! R80 R(59,60) 1.457 -DE/DX = 0.0 ! ! R81 R(60,61) 1.371 -DE/DX = 0.0 ! ! R82 R(60,64) 1.5006 -DE/DX = 0.0 ! ! R83 R(61,62) 1.4531 -DE/DX = 0.0 ! ! R84 R(61,63) 1.4976 -DE/DX = 0.0 ! ! R85 R(63,105) 1.0975 -DE/DX = 0.0 ! ! R86 R(63,106) 1.1007 -DE/DX = 0.0 ! ! R87 R(63,107) 1.0973 -DE/DX = 0.0 ! ! R88 R(64,65) 1.5545 -DE/DX = 0.0 ! ! R89 R(64,120) 1.094 -DE/DX = 0.0 ! ! R90 R(64,121) 1.0963 -DE/DX = 0.0 ! ! R91 R(65,66) 1.5472 -DE/DX = 0.0 ! ! R92 R(65,116) 1.0973 -DE/DX = 0.0 ! ! R93 R(65,117) 1.0959 -DE/DX = 0.0 ! ! R94 R(66,67) 1.2593 -DE/DX = 0.0 ! ! R95 R(66,68) 1.2618 -DE/DX = 0.0 ! ! R96 R(69,70) 1.3645 -DE/DX = 0.0 ! ! R97 R(69,73) 1.3734 -DE/DX = 0.0 ! ! R98 R(70,71) 1.4459 -DE/DX = 0.0 ! ! R99 R(71,72) 1.3776 -DE/DX = 0.0 ! ! R100 R(71,74) 1.5016 -DE/DX = 0.0 ! ! R101 R(72,73) 1.4577 -DE/DX = 0.0 ! ! R102 R(72,75) 1.5006 -DE/DX = 0.0 ! ! R103 R(74,102) 1.0958 -DE/DX = 0.0 ! ! R104 R(74,103) 1.0993 -DE/DX = 0.0 ! ! R105 R(74,104) 1.0932 -DE/DX = 0.0 ! ! R106 R(75,76) 1.5358 -DE/DX = 0.0 ! ! R107 R(75,127) 1.0925 -DE/DX = 0.0 ! ! R108 R(76,113) 1.0936 -DE/DX = 0.0 ! ! R109 R(76,114) 1.0953 -DE/DX = 0.0 ! ! R110 R(76,115) 1.0961 -DE/DX = 0.0 ! ! R111 R(77,78) 1.3664 -DE/DX = 0.0 ! ! R112 R(77,81) 1.3591 -DE/DX = 0.0 ! ! R113 R(78,79) 1.4481 -DE/DX = 0.0 ! ! R114 R(79,80) 1.3772 -DE/DX = 0.0 ! ! R115 R(79,82) 1.502 -DE/DX = 0.0 ! ! R116 R(80,81) 1.4597 -DE/DX = 0.0 ! ! R117 R(80,83) 1.5015 -DE/DX = 0.0 ! ! R118 R(82,99) 1.0985 -DE/DX = 0.0 ! ! R119 R(82,100) 1.0988 -DE/DX = 0.0 ! ! R120 R(82,101) 1.0926 -DE/DX = 0.0 ! ! R121 R(83,84) 1.5375 -DE/DX = 0.0 ! ! R122 R(83,126) 1.0918 -DE/DX = 0.0 ! ! R123 R(84,110) 1.0936 -DE/DX = 0.0 ! ! R124 R(84,111) 1.0956 -DE/DX = 0.0 ! ! R125 R(84,112) 1.0967 -DE/DX = 0.0 ! ! R126 R(85,86) 1.3798 -DE/DX = 0.0 ! ! R127 R(85,89) 1.3548 -DE/DX = 0.0 ! ! R128 R(86,87) 1.456 -DE/DX = 0.0 ! ! R129 R(87,88) 1.368 -DE/DX = 0.0 ! ! R130 R(87,90) 1.4997 -DE/DX = 0.0 ! ! R131 R(88,89) 1.4634 -DE/DX = 0.0 ! ! R132 R(88,91) 1.4985 -DE/DX = 0.0 ! ! R133 R(90,96) 1.0985 -DE/DX = 0.0 ! ! R134 R(90,97) 1.0989 -DE/DX = 0.0 ! ! R135 R(90,98) 1.094 -DE/DX = 0.0 ! ! R136 R(91,92) 1.5563 -DE/DX = -0.0001 ! ! R137 R(91,118) 1.0968 -DE/DX = 0.0 ! ! R138 R(91,119) 1.0955 -DE/DX = 0.0 ! ! R139 R(92,93) 1.5756 -DE/DX = 0.0 ! ! R140 R(92,108) 1.0985 -DE/DX = 0.0 ! ! R141 R(92,109) 1.0946 -DE/DX = 0.0 ! ! R142 R(93,94) 1.2593 -DE/DX = 0.0 ! ! R143 R(93,95) 1.2513 -DE/DX = 0.0 ! ! R144 R(128,129) 1.2293 -DE/DX = 0.0 ! ! R145 R(128,130) 1.5219 -DE/DX = 0.0 ! ! R146 R(130,131) 1.0948 -DE/DX = 0.0 ! ! R147 R(130,132) 1.0974 -DE/DX = 0.0 ! ! R148 R(130,133) 1.0922 -DE/DX = 0.0 ! ! R149 R(134,135) 1.0102 -DE/DX = 0.0 ! ! R150 R(134,136) 1.0097 -DE/DX = 0.0 ! ! R151 R(137,138) 1.2229 -DE/DX = 0.0 ! ! R152 R(137,139) 1.5233 -DE/DX = 0.0 ! ! R153 R(139,140) 1.0924 -DE/DX = 0.0 ! ! R154 R(139,141) 1.0949 -DE/DX = 0.0 ! ! R155 R(139,142) 1.0966 -DE/DX = 0.0 ! ! R156 R(143,144) 1.0263 -DE/DX = 0.0 ! ! R157 R(143,145) 1.0092 -DE/DX = 0.0 ! ! R158 R(146,147) 1.2283 -DE/DX = 0.0 ! ! R159 R(146,148) 1.5195 -DE/DX = 0.0 ! ! R160 R(148,149) 1.095 -DE/DX = 0.0 ! ! R161 R(148,150) 1.0959 -DE/DX = 0.0 ! ! R162 R(148,151) 1.0922 -DE/DX = 0.0 ! ! R163 R(152,153) 1.0211 -DE/DX = 0.0 ! ! R164 R(152,154) 1.013 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2421 -DE/DX = 0.0 ! ! A2 A(2,1,128) 115.9328 -DE/DX = 0.0 ! ! A3 A(3,1,128) 119.5402 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.8812 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.646 -DE/DX = 0.0 ! ! A6 A(1,3,15) 113.8899 -DE/DX = 0.0 ! ! A7 A(4,3,5) 109.0781 -DE/DX = 0.0 ! ! A8 A(4,3,15) 105.7417 -DE/DX = 0.0 ! ! A9 A(5,3,15) 109.4535 -DE/DX = 0.0 ! ! A10 A(3,5,6) 108.3778 -DE/DX = 0.0 ! ! A11 A(3,5,7) 107.2576 -DE/DX = 0.0 ! ! A12 A(3,5,8) 111.927 -DE/DX = 0.0 ! ! A13 A(6,5,7) 107.5002 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.6832 -DE/DX = 0.0 ! ! A15 A(7,5,8) 111.923 -DE/DX = 0.0 ! ! A16 A(5,8,9) 119.7632 -DE/DX = 0.0 ! ! A17 A(5,8,13) 130.8144 -DE/DX = 0.0 ! ! A18 A(9,8,13) 109.1427 -DE/DX = 0.0 ! ! A19 A(8,9,10) 104.1498 -DE/DX = 0.0 ! ! A20 A(9,10,11) 123.6066 -DE/DX = 0.0 ! ! A21 A(9,10,12) 114.2243 -DE/DX = 0.0 ! ! A22 A(11,10,12) 122.1447 -DE/DX = 0.0 ! ! A23 A(10,12,13) 104.2479 -DE/DX = 0.0 ! ! A24 A(10,12,53) 127.2305 -DE/DX = 0.0 ! ! A25 A(13,12,53) 127.2992 -DE/DX = 0.0 ! ! A26 A(8,13,12) 108.2329 -DE/DX = 0.0 ! ! A27 A(8,13,14) 129.9178 -DE/DX = 0.0 ! ! A28 A(12,13,14) 121.8481 -DE/DX = 0.0 ! ! A29 A(3,15,16) 121.5107 -DE/DX = 0.0 ! ! A30 A(3,15,134) 115.2319 -DE/DX = 0.0 ! ! A31 A(16,15,134) 123.1354 -DE/DX = 0.0 ! ! A32 A(18,17,19) 114.7986 -DE/DX = 0.0 ! ! A33 A(18,17,137) 116.3422 -DE/DX = 0.0 ! ! A34 A(19,17,137) 120.4247 -DE/DX = 0.0 ! ! A35 A(17,19,20) 110.4775 -DE/DX = 0.0 ! ! A36 A(17,19,21) 109.28 -DE/DX = 0.0 ! ! A37 A(17,19,25) 113.4589 -DE/DX = 0.0 ! ! A38 A(20,19,21) 110.2557 -DE/DX = 0.0 ! ! A39 A(20,19,25) 105.4914 -DE/DX = 0.0 ! ! A40 A(21,19,25) 107.7865 -DE/DX = 0.0 ! ! A41 A(19,21,22) 109.5997 -DE/DX = 0.0 ! ! A42 A(19,21,23) 109.8107 -DE/DX = 0.0 ! ! A43 A(19,21,24) 114.7662 -DE/DX = 0.0 ! ! A44 A(22,21,23) 107.3411 -DE/DX = 0.0 ! ! A45 A(22,21,24) 107.0804 -DE/DX = 0.0 ! ! A46 A(23,21,24) 107.9591 -DE/DX = 0.0 ! ! A47 A(21,24,75) 100.726 -DE/DX = 0.0001 ! ! A48 A(19,25,26) 118.6418 -DE/DX = 0.0 ! ! A49 A(19,25,143) 116.2308 -DE/DX = 0.0 ! ! A50 A(26,25,143) 124.9003 -DE/DX = 0.0 ! ! A51 A(28,27,29) 117.683 -DE/DX = 0.0 ! ! A52 A(28,27,146) 119.5883 -DE/DX = 0.0 ! ! A53 A(29,27,146) 121.1083 -DE/DX = 0.0 ! ! A54 A(27,29,30) 109.5397 -DE/DX = 0.0 ! ! A55 A(27,29,31) 110.9548 -DE/DX = 0.0 ! ! A56 A(27,29,35) 112.9499 -DE/DX = 0.0 ! ! A57 A(30,29,31) 110.55 -DE/DX = 0.0 ! ! A58 A(30,29,35) 105.001 -DE/DX = 0.0 ! ! A59 A(31,29,35) 107.682 -DE/DX = 0.0 ! ! A60 A(29,31,32) 109.6501 -DE/DX = 0.0 ! ! A61 A(29,31,33) 108.2724 -DE/DX = 0.0 ! ! A62 A(29,31,34) 112.3024 -DE/DX = 0.0 ! ! A63 A(32,31,33) 108.3399 -DE/DX = 0.0 ! ! A64 A(32,31,34) 107.6802 -DE/DX = 0.0 ! ! A65 A(33,31,34) 110.5243 -DE/DX = 0.0 ! ! A66 A(31,34,83) 101.7585 -DE/DX = 0.0 ! ! A67 A(29,35,36) 120.0112 -DE/DX = 0.0 ! ! A68 A(29,35,37) 115.9973 -DE/DX = 0.0 ! ! A69 A(36,35,37) 123.8828 -DE/DX = 0.0 ! ! A70 A(35,37,38) 120.496 -DE/DX = 0.0 ! ! A71 A(35,37,39) 121.0262 -DE/DX = 0.0 ! ! A72 A(38,37,39) 117.3933 -DE/DX = 0.0 ! ! A73 A(37,39,40) 106.8631 -DE/DX = 0.0 ! ! A74 A(37,39,41) 112.445 -DE/DX = 0.0 ! ! A75 A(37,39,51) 106.6614 -DE/DX = 0.0 ! ! A76 A(40,39,41) 108.9617 -DE/DX = 0.0 ! ! A77 A(40,39,51) 109.2165 -DE/DX = 0.0 ! ! A78 A(41,39,51) 112.4974 -DE/DX = 0.0 ! ! A79 A(39,41,42) 109.4737 -DE/DX = 0.0 ! ! A80 A(39,41,43) 106.585 -DE/DX = 0.0 ! ! A81 A(39,41,44) 113.9552 -DE/DX = 0.0 ! ! A82 A(42,41,43) 106.7835 -DE/DX = 0.0 ! ! A83 A(42,41,44) 110.087 -DE/DX = 0.0 ! ! A84 A(43,41,44) 109.6611 -DE/DX = 0.0 ! ! A85 A(41,44,45) 121.926 -DE/DX = 0.0 ! ! A86 A(41,44,49) 128.4779 -DE/DX = 0.0 ! ! A87 A(45,44,49) 109.5736 -DE/DX = 0.0 ! ! A88 A(44,45,46) 103.9276 -DE/DX = 0.0 ! ! A89 A(45,46,47) 123.883 -DE/DX = 0.0 ! ! A90 A(45,46,48) 114.4763 -DE/DX = 0.0 ! ! A91 A(47,46,48) 121.5812 -DE/DX = 0.0 ! ! A92 A(46,48,49) 103.8439 -DE/DX = 0.0 ! ! A93 A(46,48,53) 127.8451 -DE/DX = 0.0 ! ! A94 A(49,48,53) 128.2107 -DE/DX = 0.0 ! ! A95 A(44,49,48) 108.1648 -DE/DX = 0.0 ! ! A96 A(44,49,50) 129.4909 -DE/DX = 0.0 ! ! A97 A(48,49,50) 122.3367 -DE/DX = 0.0 ! ! A98 A(39,51,52) 123.6421 -DE/DX = 0.0 ! ! A99 A(39,51,152) 113.5962 -DE/DX = 0.0 ! ! A100 A(52,51,152) 122.7421 -DE/DX = 0.0 ! ! A101 A(12,53,58) 94.3495 -DE/DX = 0.0 ! ! A102 A(12,53,69) 91.6317 -DE/DX = 0.0 ! ! A103 A(12,53,77) 84.2946 -DE/DX = 0.0 ! ! A104 A(12,53,85) 88.4061 -DE/DX = 0.0 ! ! A105 A(48,53,58) 96.2483 -DE/DX = 0.0 ! ! A106 A(48,53,69) 91.6028 -DE/DX = 0.0 ! ! A107 A(48,53,77) 85.0807 -DE/DX = 0.0 ! ! A108 A(48,53,85) 88.0188 -DE/DX = 0.0 ! ! A109 A(58,53,69) 91.9061 -DE/DX = 0.0 ! ! A110 A(58,53,85) 89.9294 -DE/DX = 0.0 ! ! A111 A(69,53,77) 88.5239 -DE/DX = 0.0 ! ! A112 A(77,53,85) 89.6453 -DE/DX = 0.0 ! ! A113 A(59,54,89) 124.8376 -DE/DX = 0.0 ! ! A114 A(59,54,125) 118.1365 -DE/DX = 0.0 ! ! A115 A(89,54,125) 117.0125 -DE/DX = 0.0 ! ! A116 A(62,55,70) 126.3864 -DE/DX = 0.0 ! ! A117 A(62,55,124) 116.3861 -DE/DX = 0.0 ! ! A118 A(70,55,124) 117.2263 -DE/DX = 0.0 ! ! A119 A(73,56,78) 126.3953 -DE/DX = 0.0 ! ! A120 A(73,56,123) 117.5784 -DE/DX = 0.0 ! ! A121 A(78,56,123) 116.0262 -DE/DX = 0.0 ! ! A122 A(81,57,86) 127.0691 -DE/DX = 0.0 ! ! A123 A(81,57,122) 117.1854 -DE/DX = 0.0 ! ! A124 A(86,57,122) 115.7408 -DE/DX = 0.0 ! ! A125 A(53,58,59) 128.2069 -DE/DX = 0.0 ! ! A126 A(53,58,62) 126.8188 -DE/DX = 0.0 ! ! A127 A(59,58,62) 104.9744 -DE/DX = 0.0 ! ! A128 A(54,59,58) 125.2506 -DE/DX = 0.0 ! ! A129 A(54,59,60) 123.6989 -DE/DX = 0.0 ! ! A130 A(58,59,60) 111.035 -DE/DX = 0.0 ! ! A131 A(59,60,61) 106.097 -DE/DX = 0.0 ! ! A132 A(59,60,64) 125.0679 -DE/DX = 0.0 ! ! A133 A(61,60,64) 128.8262 -DE/DX = 0.0 ! ! A134 A(60,61,62) 106.8509 -DE/DX = 0.0 ! ! A135 A(60,61,63) 127.867 -DE/DX = 0.0 ! ! A136 A(62,61,63) 125.2784 -DE/DX = 0.0 ! ! A137 A(55,62,58) 125.0991 -DE/DX = 0.0 ! ! A138 A(55,62,61) 123.8585 -DE/DX = 0.0 ! ! A139 A(58,62,61) 111.042 -DE/DX = 0.0 ! ! A140 A(61,63,105) 111.4782 -DE/DX = 0.0 ! ! A141 A(61,63,106) 111.2527 -DE/DX = 0.0 ! ! A142 A(61,63,107) 110.1884 -DE/DX = 0.0 ! ! A143 A(105,63,106) 107.0766 -DE/DX = 0.0 ! ! A144 A(105,63,107) 108.1404 -DE/DX = 0.0 ! ! A145 A(106,63,107) 108.575 -DE/DX = 0.0 ! ! A146 A(60,64,65) 114.3266 -DE/DX = 0.0 ! ! A147 A(60,64,120) 109.46 -DE/DX = 0.0 ! ! A148 A(60,64,121) 109.9101 -DE/DX = 0.0 ! ! A149 A(65,64,120) 107.1106 -DE/DX = 0.0 ! ! A150 A(65,64,121) 107.8099 -DE/DX = 0.0 ! ! A151 A(120,64,121) 108.011 -DE/DX = 0.0 ! ! A152 A(64,65,66) 115.1801 -DE/DX = 0.0 ! ! A153 A(64,65,116) 108.279 -DE/DX = 0.0 ! ! A154 A(64,65,117) 111.3779 -DE/DX = 0.0 ! ! A155 A(66,65,116) 107.2744 -DE/DX = 0.0 ! ! A156 A(66,65,117) 108.5263 -DE/DX = 0.0 ! ! A157 A(116,65,117) 105.7047 -DE/DX = 0.0 ! ! A158 A(65,66,67) 115.5673 -DE/DX = 0.0 ! ! A159 A(65,66,68) 120.0107 -DE/DX = 0.0 ! ! A160 A(67,66,68) 124.3842 -DE/DX = 0.0 ! ! A161 A(53,69,70) 125.3156 -DE/DX = 0.0 ! ! A162 A(53,69,73) 128.5541 -DE/DX = 0.0 ! ! A163 A(70,69,73) 106.1249 -DE/DX = 0.0 ! ! A164 A(55,70,69) 124.4633 -DE/DX = 0.0 ! ! A165 A(55,70,71) 124.3324 -DE/DX = 0.0 ! ! A166 A(69,70,71) 111.2044 -DE/DX = 0.0 ! ! A167 A(70,71,72) 106.1404 -DE/DX = 0.0 ! ! A168 A(70,71,74) 124.6052 -DE/DX = 0.0 ! ! A169 A(72,71,74) 129.2544 -DE/DX = 0.0 ! ! A170 A(71,72,73) 106.2839 -DE/DX = 0.0 ! ! A171 A(71,72,75) 128.8652 -DE/DX = 0.0 ! ! A172 A(73,72,75) 124.8499 -DE/DX = 0.0 ! ! A173 A(56,73,69) 124.3768 -DE/DX = 0.0 ! ! A174 A(56,73,72) 125.3763 -DE/DX = 0.0 ! ! A175 A(69,73,72) 110.2456 -DE/DX = 0.0 ! ! A176 A(71,74,102) 111.2434 -DE/DX = 0.0 ! ! A177 A(71,74,103) 111.8242 -DE/DX = 0.0 ! ! A178 A(71,74,104) 111.3107 -DE/DX = 0.0 ! ! A179 A(102,74,103) 106.8893 -DE/DX = 0.0 ! ! A180 A(102,74,104) 107.3101 -DE/DX = 0.0 ! ! A181 A(103,74,104) 108.0317 -DE/DX = 0.0 ! ! A182 A(24,75,72) 112.7161 -DE/DX = 0.0001 ! ! A183 A(24,75,76) 106.7075 -DE/DX = 0.0 ! ! A184 A(24,75,127) 105.0749 -DE/DX = 0.0 ! ! A185 A(72,75,76) 114.4697 -DE/DX = -0.0001 ! ! A186 A(72,75,127) 109.6908 -DE/DX = 0.0 ! ! A187 A(76,75,127) 107.6414 -DE/DX = 0.0 ! ! A188 A(75,76,113) 111.8032 -DE/DX = 0.0 ! ! A189 A(75,76,114) 109.0737 -DE/DX = 0.0 ! ! A190 A(75,76,115) 111.0527 -DE/DX = 0.0 ! ! A191 A(113,76,114) 107.8075 -DE/DX = 0.0 ! ! A192 A(113,76,115) 108.4703 -DE/DX = 0.0 ! ! A193 A(114,76,115) 108.5272 -DE/DX = 0.0 ! ! A194 A(53,77,78) 126.9498 -DE/DX = 0.0 ! ! A195 A(53,77,81) 126.6494 -DE/DX = 0.0 ! ! A196 A(78,77,81) 106.3938 -DE/DX = 0.0 ! ! A197 A(56,78,77) 125.1878 -DE/DX = 0.0 ! ! A198 A(56,78,79) 123.9618 -DE/DX = 0.0 ! ! A199 A(77,78,79) 110.8497 -DE/DX = 0.0 ! ! A200 A(78,79,80) 106.1598 -DE/DX = 0.0 ! ! A201 A(78,79,82) 124.0888 -DE/DX = 0.0 ! ! A202 A(80,79,82) 129.7249 -DE/DX = 0.0 ! ! A203 A(79,80,81) 105.9855 -DE/DX = 0.0 ! ! A204 A(79,80,83) 129.5462 -DE/DX = 0.0 ! ! A205 A(81,80,83) 124.4655 -DE/DX = 0.0 ! ! A206 A(57,81,77) 124.6564 -DE/DX = 0.0 ! ! A207 A(57,81,80) 124.7346 -DE/DX = 0.0 ! ! A208 A(77,81,80) 110.6021 -DE/DX = 0.0 ! ! A209 A(79,82,99) 110.698 -DE/DX = 0.0 ! ! A210 A(79,82,100) 111.9474 -DE/DX = 0.0 ! ! A211 A(79,82,101) 111.4293 -DE/DX = 0.0 ! ! A212 A(99,82,100) 107.1682 -DE/DX = 0.0 ! ! A213 A(99,82,101) 107.7315 -DE/DX = 0.0 ! ! A214 A(100,82,101) 107.6569 -DE/DX = 0.0 ! ! A215 A(34,83,80) 113.6844 -DE/DX = 0.0 ! ! A216 A(34,83,84) 106.6087 -DE/DX = 0.0 ! ! A217 A(34,83,126) 104.9536 -DE/DX = 0.0 ! ! A218 A(80,83,84) 114.614 -DE/DX = 0.0 ! ! A219 A(80,83,126) 109.0596 -DE/DX = 0.0 ! ! A220 A(84,83,126) 107.3114 -DE/DX = 0.0 ! ! A221 A(83,84,110) 111.751 -DE/DX = 0.0 ! ! A222 A(83,84,111) 110.1715 -DE/DX = 0.0 ! ! A223 A(83,84,112) 110.5192 -DE/DX = 0.0 ! ! A224 A(110,84,111) 107.9737 -DE/DX = 0.0 ! ! A225 A(110,84,112) 108.1117 -DE/DX = 0.0 ! ! A226 A(111,84,112) 108.1987 -DE/DX = 0.0 ! ! A227 A(53,85,86) 126.6723 -DE/DX = 0.0 ! ! A228 A(53,85,89) 127.3411 -DE/DX = 0.0 ! ! A229 A(86,85,89) 105.9858 -DE/DX = 0.0 ! ! A230 A(57,86,85) 125.2939 -DE/DX = 0.0 ! ! A231 A(57,86,87) 124.4108 -DE/DX = 0.0 ! ! A232 A(85,86,87) 110.2813 -DE/DX = 0.0 ! ! A233 A(86,87,88) 106.6912 -DE/DX = 0.0 ! ! A234 A(86,87,90) 124.8299 -DE/DX = 0.0 ! ! A235 A(88,87,90) 128.4786 -DE/DX = 0.0 ! ! A236 A(87,88,89) 105.7647 -DE/DX = 0.0 ! ! A237 A(87,88,91) 130.3723 -DE/DX = 0.0001 ! ! A238 A(89,88,91) 123.8544 -DE/DX = -0.0001 ! ! A239 A(54,89,85) 124.4229 -DE/DX = 0.0 ! ! A240 A(54,89,88) 124.2984 -DE/DX = 0.0 ! ! A241 A(85,89,88) 111.2746 -DE/DX = 0.0 ! ! A242 A(87,90,96) 111.7659 -DE/DX = 0.0 ! ! A243 A(87,90,97) 112.0339 -DE/DX = 0.0 ! ! A244 A(87,90,98) 110.8613 -DE/DX = 0.0 ! ! A245 A(96,90,97) 107.0162 -DE/DX = 0.0 ! ! A246 A(96,90,98) 107.3798 -DE/DX = 0.0 ! ! A247 A(97,90,98) 107.5372 -DE/DX = 0.0 ! ! A248 A(88,91,92) 113.9977 -DE/DX = 0.0 ! ! A249 A(88,91,118) 109.4078 -DE/DX = 0.0 ! ! A250 A(88,91,119) 109.4083 -DE/DX = 0.0 ! ! A251 A(92,91,118) 109.8223 -DE/DX = 0.0 ! ! A252 A(92,91,119) 106.7153 -DE/DX = 0.0 ! ! A253 A(118,91,119) 107.2491 -DE/DX = 0.0 ! ! A254 A(91,92,93) 113.0378 -DE/DX = 0.0 ! ! A255 A(91,92,108) 110.1749 -DE/DX = 0.0 ! ! A256 A(91,92,109) 111.4128 -DE/DX = 0.0 ! ! A257 A(93,92,108) 105.5467 -DE/DX = 0.0 ! ! A258 A(93,92,109) 109.7 -DE/DX = 0.0 ! ! A259 A(108,92,109) 106.6142 -DE/DX = 0.0 ! ! A260 A(92,93,94) 115.615 -DE/DX = -0.0001 ! ! A261 A(92,93,95) 114.3474 -DE/DX = 0.0 ! ! A262 A(94,93,95) 130.0017 -DE/DX = 0.0001 ! ! A263 A(1,128,129) 122.9684 -DE/DX = 0.0 ! ! A264 A(1,128,130) 114.5371 -DE/DX = 0.0 ! ! A265 A(129,128,130) 122.4897 -DE/DX = 0.0 ! ! A266 A(128,130,131) 112.342 -DE/DX = 0.0 ! ! A267 A(128,130,132) 108.8743 -DE/DX = 0.0 ! ! A268 A(128,130,133) 109.3333 -DE/DX = 0.0 ! ! A269 A(131,130,132) 107.41 -DE/DX = 0.0 ! ! A270 A(131,130,133) 110.0294 -DE/DX = 0.0 ! ! A271 A(132,130,133) 108.7687 -DE/DX = 0.0 ! ! A272 A(15,134,135) 118.4376 -DE/DX = 0.0 ! ! A273 A(15,134,136) 117.4919 -DE/DX = 0.0 ! ! A274 A(135,134,136) 119.4385 -DE/DX = 0.0 ! ! A275 A(17,137,138) 122.6381 -DE/DX = 0.0 ! ! A276 A(17,137,139) 115.1368 -DE/DX = 0.0 ! ! A277 A(138,137,139) 122.2248 -DE/DX = 0.0 ! ! A278 A(137,139,140) 108.7823 -DE/DX = 0.0 ! ! A279 A(137,139,141) 113.0481 -DE/DX = 0.0 ! ! A280 A(137,139,142) 109.1487 -DE/DX = 0.0 ! ! A281 A(140,139,141) 109.5174 -DE/DX = 0.0 ! ! A282 A(140,139,142) 107.7862 -DE/DX = 0.0 ! ! A283 A(141,139,142) 108.4254 -DE/DX = 0.0 ! ! A284 A(25,143,144) 121.6011 -DE/DX = 0.0 ! ! A285 A(25,143,145) 119.355 -DE/DX = 0.0 ! ! A286 A(144,143,145) 119.0062 -DE/DX = 0.0 ! ! A287 A(27,146,147) 121.7098 -DE/DX = 0.0 ! ! A288 A(27,146,148) 115.3075 -DE/DX = 0.0 ! ! A289 A(147,146,148) 122.9733 -DE/DX = 0.0 ! ! A290 A(146,148,149) 110.6128 -DE/DX = 0.0 ! ! A291 A(146,148,150) 112.1716 -DE/DX = 0.0 ! ! A292 A(146,148,151) 108.517 -DE/DX = 0.0 ! ! A293 A(149,148,150) 107.7273 -DE/DX = 0.0 ! ! A294 A(149,148,151) 108.3336 -DE/DX = 0.0 ! ! A295 A(150,148,151) 109.4046 -DE/DX = 0.0 ! ! A296 A(51,152,153) 116.1455 -DE/DX = 0.0 ! ! A297 A(51,152,154) 115.836 -DE/DX = 0.0 ! ! A298 A(153,152,154) 117.3739 -DE/DX = 0.0 ! ! A299 L(12,53,48,58,-1) 190.5979 -DE/DX = 0.0 ! ! A300 L(58,53,77,12,-1) 178.6442 -DE/DX = 0.0 ! ! A301 L(69,53,85,12,-1) 180.0378 -DE/DX = 0.0 ! ! A302 L(12,53,48,58,-2) 183.6046 -DE/DX = 0.0 ! ! A303 L(58,53,77,12,-2) 179.6106 -DE/DX = 0.0 ! ! A304 L(69,53,85,12,-2) 181.8445 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -115.3285 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 3.9392 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) 126.9559 -DE/DX = 0.0 ! ! D4 D(128,1,3,4) 26.8976 -DE/DX = 0.0 ! ! D5 D(128,1,3,5) 146.1652 -DE/DX = 0.0 ! ! D6 D(128,1,3,15) -90.8181 -DE/DX = 0.0 ! ! D7 D(2,1,128,129) 160.8861 -DE/DX = 0.0 ! ! D8 D(2,1,128,130) -18.3366 -DE/DX = 0.0 ! ! D9 D(3,1,128,129) 19.6311 -DE/DX = 0.0 ! ! D10 D(3,1,128,130) -159.5916 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 72.7095 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -171.5043 -DE/DX = 0.0 ! ! D13 D(1,3,5,8) -48.3771 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -168.144 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) -52.3578 -DE/DX = 0.0 ! ! D16 D(4,3,5,8) 70.7694 -DE/DX = 0.0 ! ! D17 D(15,3,5,6) -52.8916 -DE/DX = 0.0 ! ! D18 D(15,3,5,7) 62.8946 -DE/DX = 0.0 ! ! D19 D(15,3,5,8) -173.9781 -DE/DX = 0.0 ! ! D20 D(1,3,15,16) 166.1805 -DE/DX = 0.0 ! ! D21 D(1,3,15,134) -17.7142 -DE/DX = 0.0 ! ! D22 D(4,3,15,16) 46.6708 -DE/DX = 0.0 ! ! D23 D(4,3,15,134) -137.2239 -DE/DX = 0.0 ! ! D24 D(5,3,15,16) -70.6978 -DE/DX = 0.0 ! ! D25 D(5,3,15,134) 105.4074 -DE/DX = 0.0 ! ! D26 D(3,5,8,9) 73.7839 -DE/DX = 0.0 ! ! D27 D(3,5,8,13) -99.4263 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -46.5445 -DE/DX = 0.0 ! ! D29 D(6,5,8,13) 140.2453 -DE/DX = 0.0 ! ! D30 D(7,5,8,9) -165.7691 -DE/DX = 0.0 ! ! D31 D(7,5,8,13) 21.0207 -DE/DX = 0.0 ! ! D32 D(5,8,9,10) -174.1352 -DE/DX = 0.0 ! ! D33 D(13,8,9,10) 0.4298 -DE/DX = 0.0 ! ! D34 D(5,8,13,12) 173.5457 -DE/DX = 0.0 ! ! D35 D(5,8,13,14) -6.0611 -DE/DX = 0.0 ! ! D36 D(9,8,13,12) -0.2175 -DE/DX = 0.0 ! ! D37 D(9,8,13,14) -179.8243 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) -178.7429 -DE/DX = 0.0 ! ! D39 D(8,9,10,12) -0.5085 -DE/DX = 0.0 ! ! D40 D(9,10,12,13) 0.3825 -DE/DX = 0.0 ! ! D41 D(9,10,12,53) 168.3937 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) 178.6458 -DE/DX = 0.0 ! ! D43 D(11,10,12,53) -13.343 -DE/DX = 0.0 ! ! D44 D(10,12,13,8) -0.0826 -DE/DX = 0.0 ! ! D45 D(10,12,13,14) 179.5624 -DE/DX = 0.0 ! ! D46 D(53,12,13,8) -168.0828 -DE/DX = 0.0 ! ! D47 D(53,12,13,14) 11.5622 -DE/DX = 0.0 ! ! D48 D(10,12,53,58) 70.6927 -DE/DX = 0.0 ! ! D49 D(10,12,53,69) 162.7293 -DE/DX = 0.0 ! ! D50 D(10,12,53,77) -108.9179 -DE/DX = 0.0 ! ! D51 D(10,12,53,85) -19.1152 -DE/DX = 0.0 ! ! D52 D(13,12,53,58) -123.9678 -DE/DX = 0.0 ! ! D53 D(13,12,53,69) -31.9312 -DE/DX = 0.0 ! ! D54 D(13,12,53,77) 56.4216 -DE/DX = 0.0 ! ! D55 D(13,12,53,85) 146.2243 -DE/DX = 0.0 ! ! D56 D(3,15,134,135) 16.1346 -DE/DX = 0.0 ! ! D57 D(3,15,134,136) 171.9033 -DE/DX = 0.0 ! ! D58 D(16,15,134,135) -167.8308 -DE/DX = 0.0 ! ! D59 D(16,15,134,136) -12.0621 -DE/DX = 0.0 ! ! D60 D(18,17,19,20) -99.0449 -DE/DX = 0.0 ! ! D61 D(18,17,19,21) 22.4318 -DE/DX = 0.0 ! ! D62 D(18,17,19,25) 142.7353 -DE/DX = 0.0 ! ! D63 D(137,17,19,20) 47.9063 -DE/DX = 0.0 ! ! D64 D(137,17,19,21) 169.383 -DE/DX = 0.0 ! ! D65 D(137,17,19,25) -70.3135 -DE/DX = 0.0 ! ! D66 D(18,17,137,138) 160.8371 -DE/DX = 0.0 ! ! D67 D(18,17,137,139) -19.3761 -DE/DX = 0.0 ! ! D68 D(19,17,137,138) 14.371 -DE/DX = 0.0 ! ! D69 D(19,17,137,139) -165.8422 -DE/DX = 0.0 ! ! D70 D(17,19,21,22) 57.0066 -DE/DX = 0.0 ! ! D71 D(17,19,21,23) 174.6887 -DE/DX = 0.0 ! ! D72 D(17,19,21,24) -63.4999 -DE/DX = 0.0 ! ! D73 D(20,19,21,22) 178.6174 -DE/DX = 0.0 ! ! D74 D(20,19,21,23) -63.7005 -DE/DX = 0.0 ! ! D75 D(20,19,21,24) 58.1109 -DE/DX = 0.0 ! ! D76 D(25,19,21,22) -66.7133 -DE/DX = 0.0 ! ! D77 D(25,19,21,23) 50.9688 -DE/DX = 0.0 ! ! D78 D(25,19,21,24) 172.7802 -DE/DX = 0.0 ! ! D79 D(17,19,25,26) 149.1204 -DE/DX = 0.0 ! ! D80 D(17,19,25,143) -36.0852 -DE/DX = 0.0 ! ! D81 D(20,19,25,26) 28.055 -DE/DX = 0.0 ! ! D82 D(20,19,25,143) -157.1505 -DE/DX = 0.0 ! ! D83 D(21,19,25,26) -89.7337 -DE/DX = 0.0 ! ! D84 D(21,19,25,143) 85.0608 -DE/DX = 0.0 ! ! D85 D(19,21,24,75) -92.4686 -DE/DX = 0.0 ! ! D86 D(22,21,24,75) 145.6456 -DE/DX = 0.0 ! ! D87 D(23,21,24,75) 30.3443 -DE/DX = 0.0 ! ! D88 D(21,24,75,72) -58.1457 -DE/DX = -0.0001 ! ! D89 D(21,24,75,76) 175.3776 -DE/DX = 0.0 ! ! D90 D(21,24,75,127) 61.2644 -DE/DX = 0.0 ! ! D91 D(19,25,143,144) -170.0006 -DE/DX = 0.0 ! ! D92 D(19,25,143,145) 7.7434 -DE/DX = 0.0 ! ! D93 D(26,25,143,144) 4.4279 -DE/DX = 0.0 ! ! D94 D(26,25,143,145) -177.8281 -DE/DX = 0.0 ! ! D95 D(28,27,29,30) -119.8284 -DE/DX = 0.0 ! ! D96 D(28,27,29,31) 2.4998 -DE/DX = 0.0 ! ! D97 D(28,27,29,35) 123.5215 -DE/DX = 0.0 ! ! D98 D(146,27,29,30) 45.5987 -DE/DX = 0.0 ! ! D99 D(146,27,29,31) 167.9269 -DE/DX = 0.0 ! ! D100 D(146,27,29,35) -71.0513 -DE/DX = 0.0 ! ! D101 D(28,27,146,147) 172.8436 -DE/DX = 0.0 ! ! D102 D(28,27,146,148) -8.2398 -DE/DX = 0.0 ! ! D103 D(29,27,146,147) 7.6896 -DE/DX = 0.0 ! ! D104 D(29,27,146,148) -173.3938 -DE/DX = 0.0 ! ! D105 D(27,29,31,32) 64.4952 -DE/DX = 0.0 ! ! D106 D(27,29,31,33) -177.4868 -DE/DX = 0.0 ! ! D107 D(27,29,31,34) -55.176 -DE/DX = 0.0 ! ! D108 D(30,29,31,32) -173.7658 -DE/DX = 0.0 ! ! D109 D(30,29,31,33) -55.7477 -DE/DX = 0.0 ! ! D110 D(30,29,31,34) 66.563 -DE/DX = 0.0 ! ! D111 D(35,29,31,32) -59.5835 -DE/DX = 0.0 ! ! D112 D(35,29,31,33) 58.4346 -DE/DX = 0.0 ! ! D113 D(35,29,31,34) -179.2547 -DE/DX = 0.0 ! ! D114 D(27,29,35,36) 146.8598 -DE/DX = 0.0 ! ! D115 D(27,29,35,37) -36.7848 -DE/DX = 0.0 ! ! D116 D(30,29,35,36) 27.5525 -DE/DX = 0.0 ! ! D117 D(30,29,35,37) -156.0921 -DE/DX = 0.0 ! ! D118 D(31,29,35,36) -90.2779 -DE/DX = 0.0 ! ! D119 D(31,29,35,37) 86.0775 -DE/DX = 0.0 ! ! D120 D(29,31,34,83) 151.6079 -DE/DX = 0.0 ! ! D121 D(32,31,34,83) 30.7952 -DE/DX = 0.0 ! ! D122 D(33,31,34,83) -87.3671 -DE/DX = 0.0 ! ! D123 D(31,34,83,80) -45.4073 -DE/DX = 0.0 ! ! D124 D(31,34,83,84) -172.6686 -DE/DX = 0.0 ! ! D125 D(31,34,83,126) 73.6864 -DE/DX = 0.0 ! ! D126 D(29,35,37,38) 13.8998 -DE/DX = 0.0 ! ! D127 D(29,35,37,39) -178.3172 -DE/DX = 0.0 ! ! D128 D(36,35,37,38) -169.902 -DE/DX = 0.0 ! ! D129 D(36,35,37,39) -2.119 -DE/DX = 0.0 ! ! D130 D(35,37,39,40) 35.5748 -DE/DX = 0.0 ! ! D131 D(35,37,39,41) 155.0851 -DE/DX = 0.0 ! ! D132 D(35,37,39,51) -81.1507 -DE/DX = 0.0 ! ! D133 D(38,37,39,40) -156.2763 -DE/DX = 0.0 ! ! D134 D(38,37,39,41) -36.766 -DE/DX = 0.0 ! ! D135 D(38,37,39,51) 86.9982 -DE/DX = 0.0 ! ! D136 D(37,39,41,42) 61.774 -DE/DX = 0.0 ! ! D137 D(37,39,41,43) 176.9174 -DE/DX = 0.0 ! ! D138 D(37,39,41,44) -61.9866 -DE/DX = 0.0 ! ! D139 D(40,39,41,42) -179.9448 -DE/DX = 0.0 ! ! D140 D(40,39,41,43) -64.8014 -DE/DX = 0.0 ! ! D141 D(40,39,41,44) 56.2945 -DE/DX = 0.0 ! ! D142 D(51,39,41,42) -58.6804 -DE/DX = 0.0 ! ! D143 D(51,39,41,43) 56.4629 -DE/DX = 0.0 ! ! D144 D(51,39,41,44) 177.5589 -DE/DX = 0.0 ! ! D145 D(37,39,51,52) -93.96 -DE/DX = 0.0 ! ! D146 D(37,39,51,152) 84.4658 -DE/DX = 0.0 ! ! D147 D(40,39,51,52) 150.8905 -DE/DX = 0.0 ! ! D148 D(40,39,51,152) -30.6837 -DE/DX = 0.0 ! ! D149 D(41,39,51,52) 29.7717 -DE/DX = 0.0 ! ! D150 D(41,39,51,152) -151.8025 -DE/DX = 0.0 ! ! D151 D(39,41,44,45) -72.3611 -DE/DX = 0.0 ! ! D152 D(39,41,44,49) 109.549 -DE/DX = 0.0 ! ! D153 D(42,41,44,45) 164.2103 -DE/DX = 0.0 ! ! D154 D(42,41,44,49) -13.8796 -DE/DX = 0.0 ! ! D155 D(43,41,44,45) 47.007 -DE/DX = 0.0 ! ! D156 D(43,41,44,49) -131.0829 -DE/DX = 0.0 ! ! D157 D(41,44,45,46) -178.8478 -DE/DX = 0.0 ! ! D158 D(49,44,45,46) -0.4347 -DE/DX = 0.0 ! ! D159 D(41,44,49,48) 177.9687 -DE/DX = 0.0 ! ! D160 D(41,44,49,50) -3.0269 -DE/DX = 0.0 ! ! D161 D(45,44,49,48) -0.3108 -DE/DX = 0.0 ! ! D162 D(45,44,49,50) 178.6936 -DE/DX = 0.0 ! ! D163 D(44,45,46,47) 178.286 -DE/DX = 0.0 ! ! D164 D(44,45,46,48) 1.0589 -DE/DX = 0.0 ! ! D165 D(45,46,48,49) -1.2545 -DE/DX = 0.0 ! ! D166 D(45,46,48,53) -177.8245 -DE/DX = 0.0 ! ! D167 D(47,46,48,49) -178.5524 -DE/DX = 0.0 ! ! D168 D(47,46,48,53) 4.8776 -DE/DX = 0.0 ! ! D169 D(46,48,49,44) 0.8841 -DE/DX = 0.0 ! ! D170 D(46,48,49,50) -178.2065 -DE/DX = 0.0 ! ! D171 D(53,48,49,44) 177.4369 -DE/DX = 0.0 ! ! D172 D(53,48,49,50) -1.6537 -DE/DX = 0.0 ! ! D173 D(46,48,53,58) -59.8056 -DE/DX = 0.0 ! ! D174 D(46,48,53,69) -151.8995 -DE/DX = 0.0 ! ! D175 D(46,48,53,77) 119.7207 -DE/DX = 0.0 ! ! D176 D(46,48,53,85) 29.9063 -DE/DX = 0.0 ! ! D177 D(49,48,53,58) 124.4342 -DE/DX = 0.0 ! ! D178 D(49,48,53,69) 32.3404 -DE/DX = 0.0 ! ! D179 D(49,48,53,77) -56.0395 -DE/DX = 0.0 ! ! D180 D(49,48,53,85) -145.8538 -DE/DX = 0.0 ! ! D181 D(39,51,152,153) -19.4439 -DE/DX = 0.0 ! ! D182 D(39,51,152,154) -163.2254 -DE/DX = 0.0 ! ! D183 D(52,51,152,153) 158.9979 -DE/DX = 0.0 ! ! D184 D(52,51,152,154) 15.2165 -DE/DX = 0.0 ! ! D185 D(12,53,58,59) -87.5198 -DE/DX = 0.0 ! ! D186 D(12,53,58,62) 92.4848 -DE/DX = 0.0 ! ! D187 D(48,53,58,59) 88.8756 -DE/DX = 0.0 ! ! D188 D(48,53,58,62) -91.1198 -DE/DX = 0.0 ! ! D189 D(69,53,58,59) -179.3022 -DE/DX = 0.0 ! ! D190 D(69,53,58,62) 0.7024 -DE/DX = 0.0 ! ! D191 D(85,53,58,59) 0.8764 -DE/DX = 0.0 ! ! D192 D(85,53,58,62) -179.119 -DE/DX = 0.0 ! ! D193 D(59,58,77,78) -179.2562 -DE/DX = 0.0 ! ! D194 D(59,58,77,81) 0.8714 -DE/DX = 0.0 ! ! D195 D(62,58,77,78) -0.3118 -DE/DX = 0.0 ! ! D196 D(62,58,77,81) 179.8157 -DE/DX = 0.0 ! ! D197 D(12,53,69,70) -95.515 -DE/DX = 0.0 ! ! D198 D(12,53,69,73) 85.444 -DE/DX = 0.0 ! ! D199 D(48,53,69,70) 95.2011 -DE/DX = 0.0 ! ! D200 D(48,53,69,73) -83.8398 -DE/DX = 0.0 ! ! D201 D(58,53,69,70) -1.1068 -DE/DX = 0.0 ! ! D202 D(58,53,69,73) 179.8522 -DE/DX = 0.0 ! ! D203 D(77,53,69,70) -179.7632 -DE/DX = 0.0 ! ! D204 D(77,53,69,73) 1.1959 -DE/DX = 0.0 ! ! D205 D(70,69,85,86) 179.1753 -DE/DX = 0.0 ! ! D206 D(70,69,85,89) -1.0454 -DE/DX = 0.0 ! ! D207 D(73,69,85,86) 0.2835 -DE/DX = 0.0 ! ! D208 D(73,69,85,89) -179.9372 -DE/DX = 0.0 ! ! D209 D(12,53,77,78) -92.7314 -DE/DX = 0.0 ! ! D210 D(12,53,77,81) 88.3663 -DE/DX = 0.0 ! ! D211 D(48,53,77,78) 90.793 -DE/DX = 0.0 ! ! D212 D(48,53,77,81) -88.1094 -DE/DX = 0.0 ! ! D213 D(69,53,77,78) -0.9434 -DE/DX = 0.0 ! ! D214 D(69,53,77,81) -179.8458 -DE/DX = 0.0 ! ! D215 D(85,53,77,78) 178.835 -DE/DX = 0.0 ! ! D216 D(85,53,77,81) -0.0674 -DE/DX = 0.0 ! ! D217 D(12,53,85,86) -85.214 -DE/DX = 0.0 ! ! D218 D(12,53,85,89) 94.4248 -DE/DX = 0.0 ! ! D219 D(48,53,85,86) 84.1782 -DE/DX = 0.0 ! ! D220 D(48,53,85,89) -96.1829 -DE/DX = 0.0 ! ! D221 D(58,53,85,86) -179.5672 -DE/DX = 0.0 ! ! D222 D(58,53,85,89) 0.0716 -DE/DX = 0.0 ! ! D223 D(77,53,85,86) -0.9118 -DE/DX = 0.0 ! ! D224 D(77,53,85,89) 178.7271 -DE/DX = 0.0 ! ! D225 D(89,54,59,58) 0.4751 -DE/DX = 0.0 ! ! D226 D(89,54,59,60) 178.9103 -DE/DX = 0.0 ! ! D227 D(125,54,59,58) -178.1508 -DE/DX = 0.0 ! ! D228 D(125,54,59,60) 0.2844 -DE/DX = 0.0 ! ! D229 D(59,54,89,85) 0.5622 -DE/DX = 0.0 ! ! D230 D(59,54,89,88) 179.7608 -DE/DX = 0.0 ! ! D231 D(125,54,89,85) 179.2021 -DE/DX = 0.0 ! ! D232 D(125,54,89,88) -1.5992 -DE/DX = 0.0 ! ! D233 D(70,55,62,58) -0.5806 -DE/DX = 0.0 ! ! D234 D(70,55,62,61) 179.6463 -DE/DX = 0.0 ! ! D235 D(124,55,62,58) 179.8322 -DE/DX = 0.0 ! ! D236 D(124,55,62,61) 0.059 -DE/DX = 0.0 ! ! D237 D(62,55,70,69) 0.102 -DE/DX = 0.0 ! ! D238 D(62,55,70,71) -179.8761 -DE/DX = 0.0 ! ! D239 D(124,55,70,69) 179.6861 -DE/DX = 0.0 ! ! D240 D(124,55,70,71) -0.292 -DE/DX = 0.0 ! ! D241 D(78,56,73,69) 0.3409 -DE/DX = 0.0 ! ! D242 D(78,56,73,72) 179.8901 -DE/DX = 0.0 ! ! D243 D(123,56,73,69) -179.7738 -DE/DX = 0.0 ! ! D244 D(123,56,73,72) -0.2246 -DE/DX = 0.0 ! ! D245 D(73,56,78,77) -0.0894 -DE/DX = 0.0 ! ! D246 D(73,56,78,79) 179.5681 -DE/DX = 0.0 ! ! D247 D(123,56,78,77) -179.9763 -DE/DX = 0.0 ! ! D248 D(123,56,78,79) -0.3188 -DE/DX = 0.0 ! ! D249 D(86,57,81,77) -0.2087 -DE/DX = 0.0 ! ! D250 D(86,57,81,80) -179.1657 -DE/DX = 0.0 ! ! D251 D(122,57,81,77) 178.9721 -DE/DX = 0.0 ! ! D252 D(122,57,81,80) 0.0151 -DE/DX = 0.0 ! ! D253 D(81,57,86,85) -0.9094 -DE/DX = 0.0 ! ! D254 D(81,57,86,87) -179.4126 -DE/DX = 0.0 ! ! D255 D(122,57,86,85) 179.8996 -DE/DX = 0.0 ! ! D256 D(122,57,86,87) 1.3964 -DE/DX = 0.0 ! ! D257 D(53,58,59,54) -1.2782 -DE/DX = 0.0 ! ! D258 D(53,58,59,60) -179.8834 -DE/DX = 0.0 ! ! D259 D(62,58,59,54) 178.718 -DE/DX = 0.0 ! ! D260 D(62,58,59,60) 0.1128 -DE/DX = 0.0 ! ! D261 D(53,58,62,55) -0.0501 -DE/DX = 0.0 ! ! D262 D(53,58,62,61) 179.748 -DE/DX = 0.0 ! ! D263 D(59,58,62,55) 179.9536 -DE/DX = 0.0 ! ! D264 D(59,58,62,61) -0.2483 -DE/DX = 0.0 ! ! D265 D(54,59,60,61) -178.5626 -DE/DX = 0.0 ! ! D266 D(54,59,60,64) 2.4421 -DE/DX = 0.0 ! ! D267 D(58,59,60,61) 0.0683 -DE/DX = 0.0 ! ! D268 D(58,59,60,64) -178.927 -DE/DX = 0.0 ! ! D269 D(59,60,61,62) -0.2117 -DE/DX = 0.0 ! ! D270 D(59,60,61,63) 179.1137 -DE/DX = 0.0 ! ! D271 D(64,60,61,62) 178.7328 -DE/DX = 0.0 ! ! D272 D(64,60,61,63) -1.9418 -DE/DX = 0.0 ! ! D273 D(59,60,64,65) 88.7775 -DE/DX = 0.0 ! ! D274 D(59,60,64,120) -151.0781 -DE/DX = 0.0 ! ! D275 D(59,60,64,121) -32.6044 -DE/DX = 0.0 ! ! D276 D(61,60,64,65) -89.9835 -DE/DX = 0.0 ! ! D277 D(61,60,64,120) 30.161 -DE/DX = 0.0 ! ! D278 D(61,60,64,121) 148.6346 -DE/DX = 0.0 ! ! D279 D(60,61,62,55) -179.8998 -DE/DX = 0.0 ! ! D280 D(60,61,62,58) 0.2991 -DE/DX = 0.0 ! ! D281 D(63,61,62,55) 0.7526 -DE/DX = 0.0 ! ! D282 D(63,61,62,58) -179.0486 -DE/DX = 0.0 ! ! D283 D(60,61,63,105) 141.8716 -DE/DX = 0.0 ! ! D284 D(60,61,63,106) -98.681 -DE/DX = 0.0 ! ! D285 D(60,61,63,107) 21.7947 -DE/DX = 0.0 ! ! D286 D(62,61,63,105) -38.9194 -DE/DX = 0.0 ! ! D287 D(62,61,63,106) 80.528 -DE/DX = 0.0 ! ! D288 D(62,61,63,107) -158.9963 -DE/DX = 0.0 ! ! D289 D(60,64,65,66) 92.1103 -DE/DX = 0.0 ! ! D290 D(60,64,65,116) -147.8328 -DE/DX = 0.0 ! ! D291 D(60,64,65,117) -32.0203 -DE/DX = 0.0 ! ! D292 D(120,64,65,66) -29.3368 -DE/DX = 0.0 ! ! D293 D(120,64,65,116) 90.7201 -DE/DX = 0.0 ! ! D294 D(120,64,65,117) -153.4674 -DE/DX = 0.0 ! ! D295 D(121,64,65,66) -145.3577 -DE/DX = 0.0 ! ! D296 D(121,64,65,116) -25.3008 -DE/DX = 0.0 ! ! D297 D(121,64,65,117) 90.5117 -DE/DX = 0.0 ! ! D298 D(64,65,66,67) -172.1945 -DE/DX = 0.0 ! ! D299 D(64,65,66,68) 9.9446 -DE/DX = 0.0 ! ! D300 D(116,65,66,67) 67.1981 -DE/DX = 0.0 ! ! D301 D(116,65,66,68) -110.6627 -DE/DX = 0.0 ! ! D302 D(117,65,66,67) -46.5782 -DE/DX = 0.0 ! ! D303 D(117,65,66,68) 135.5609 -DE/DX = 0.0 ! ! D304 D(53,69,70,55) 0.9028 -DE/DX = 0.0 ! ! D305 D(53,69,70,71) -179.1166 -DE/DX = 0.0 ! ! D306 D(73,69,70,55) -179.8779 -DE/DX = 0.0 ! ! D307 D(73,69,70,71) 0.1027 -DE/DX = 0.0 ! ! D308 D(53,69,73,56) -1.128 -DE/DX = 0.0 ! ! D309 D(53,69,73,72) 179.2638 -DE/DX = 0.0 ! ! D310 D(70,69,73,56) 179.6866 -DE/DX = 0.0 ! ! D311 D(70,69,73,72) 0.0784 -DE/DX = 0.0 ! ! D312 D(55,70,71,72) 179.7302 -DE/DX = 0.0 ! ! D313 D(55,70,71,74) -0.215 -DE/DX = 0.0 ! ! D314 D(69,70,71,72) -0.2504 -DE/DX = 0.0 ! ! D315 D(69,70,71,74) 179.8043 -DE/DX = 0.0 ! ! D316 D(70,71,72,73) 0.2799 -DE/DX = 0.0 ! ! D317 D(70,71,72,75) -179.3678 -DE/DX = 0.0 ! ! D318 D(74,71,72,73) -179.7783 -DE/DX = 0.0 ! ! D319 D(74,71,72,75) 0.5739 -DE/DX = 0.0 ! ! D320 D(70,71,74,102) -37.2122 -DE/DX = 0.0 ! ! D321 D(70,71,74,103) 82.2235 -DE/DX = 0.0 ! ! D322 D(70,71,74,104) -156.8369 -DE/DX = 0.0 ! ! D323 D(72,71,74,102) 142.8557 -DE/DX = 0.0 ! ! D324 D(72,71,74,103) -97.7085 -DE/DX = 0.0 ! ! D325 D(72,71,74,104) 23.2311 -DE/DX = 0.0 ! ! D326 D(71,72,73,56) -179.8378 -DE/DX = 0.0 ! ! D327 D(71,72,73,69) -0.2343 -DE/DX = 0.0 ! ! D328 D(75,72,73,56) -0.172 -DE/DX = 0.0 ! ! D329 D(75,72,73,69) 179.4315 -DE/DX = 0.0 ! ! D330 D(71,72,75,24) -63.8881 -DE/DX = 0.0 ! ! D331 D(71,72,75,76) 58.3159 -DE/DX = 0.0 ! ! D332 D(71,72,75,127) 179.4141 -DE/DX = 0.0 ! ! D333 D(73,72,75,24) 116.5238 -DE/DX = 0.0 ! ! D334 D(73,72,75,76) -121.2721 -DE/DX = 0.0 ! ! D335 D(73,72,75,127) -0.1739 -DE/DX = 0.0 ! ! D336 D(24,75,76,113) 63.8801 -DE/DX = 0.0 ! ! D337 D(24,75,76,114) -176.9872 -DE/DX = 0.0 ! ! D338 D(24,75,76,115) -57.426 -DE/DX = 0.0 ! ! D339 D(72,75,76,113) -61.5404 -DE/DX = 0.0 ! ! D340 D(72,75,76,114) 57.5923 -DE/DX = 0.0 ! ! D341 D(72,75,76,115) 177.1535 -DE/DX = 0.0 ! ! D342 D(127,75,76,113) 176.2385 -DE/DX = 0.0 ! ! D343 D(127,75,76,114) -64.6287 -DE/DX = 0.0 ! ! D344 D(127,75,76,115) 54.9324 -DE/DX = 0.0 ! ! D345 D(53,77,78,56) 0.6157 -DE/DX = 0.0 ! ! D346 D(53,77,78,79) -179.0803 -DE/DX = 0.0 ! ! D347 D(81,77,78,56) 179.6977 -DE/DX = 0.0 ! ! D348 D(81,77,78,79) 0.0018 -DE/DX = 0.0 ! ! D349 D(53,77,81,57) 0.5803 -DE/DX = 0.0 ! ! D350 D(53,77,81,80) 179.6646 -DE/DX = 0.0 ! ! D351 D(78,77,81,57) -178.5053 -DE/DX = 0.0 ! ! D352 D(78,77,81,80) 0.579 -DE/DX = 0.0 ! ! D353 D(56,78,79,80) 179.6986 -DE/DX = 0.0 ! ! D354 D(56,78,79,82) -2.0129 -DE/DX = 0.0 ! ! D355 D(77,78,79,80) -0.601 -DE/DX = 0.0 ! ! D356 D(77,78,79,82) 177.6875 -DE/DX = 0.0 ! ! D357 D(78,79,80,81) 0.8976 -DE/DX = 0.0 ! ! D358 D(78,79,80,83) -179.696 -DE/DX = 0.0 ! ! D359 D(82,79,80,81) -177.2595 -DE/DX = 0.0 ! ! D360 D(82,79,80,83) 2.1469 -DE/DX = 0.0 ! ! D361 D(78,79,82,99) -49.0849 -DE/DX = 0.0 ! ! D362 D(78,79,82,100) 70.4167 -DE/DX = 0.0 ! ! D363 D(78,79,82,101) -168.9555 -DE/DX = 0.0 ! ! D364 D(80,79,82,99) 128.7775 -DE/DX = 0.0 ! ! D365 D(80,79,82,100) -111.7208 -DE/DX = 0.0 ! ! D366 D(80,79,82,101) 8.907 -DE/DX = 0.0 ! ! D367 D(79,80,81,57) 178.125 -DE/DX = 0.0 ! ! D368 D(79,80,81,77) -0.9584 -DE/DX = 0.0 ! ! D369 D(83,80,81,57) -1.3198 -DE/DX = 0.0 ! ! D370 D(83,80,81,77) 179.5968 -DE/DX = 0.0 ! ! D371 D(79,80,83,34) -64.0054 -DE/DX = 0.0 ! ! D372 D(79,80,83,84) 58.9698 -DE/DX = 0.0 ! ! D373 D(79,80,83,126) 179.2727 -DE/DX = 0.0 ! ! D374 D(81,80,83,34) 115.3025 -DE/DX = 0.0 ! ! D375 D(81,80,83,84) -121.7223 -DE/DX = 0.0 ! ! D376 D(81,80,83,126) -1.4194 -DE/DX = 0.0 ! ! D377 D(34,83,84,110) 66.0578 -DE/DX = 0.0 ! ! D378 D(34,83,84,111) -173.9081 -DE/DX = 0.0 ! ! D379 D(34,83,84,112) -54.3864 -DE/DX = 0.0 ! ! D380 D(80,83,84,110) -60.6501 -DE/DX = 0.0 ! ! D381 D(80,83,84,111) 59.384 -DE/DX = 0.0 ! ! D382 D(80,83,84,112) 178.9057 -DE/DX = 0.0 ! ! D383 D(126,83,84,110) 178.083 -DE/DX = 0.0 ! ! D384 D(126,83,84,111) -61.8829 -DE/DX = 0.0 ! ! D385 D(126,83,84,112) 57.6388 -DE/DX = 0.0 ! ! D386 D(53,85,86,57) 1.5075 -DE/DX = 0.0 ! ! D387 D(53,85,86,87) -179.809 -DE/DX = 0.0 ! ! D388 D(89,85,86,57) -178.1938 -DE/DX = 0.0 ! ! D389 D(89,85,86,87) 0.4897 -DE/DX = 0.0 ! ! D390 D(53,85,89,54) -0.7331 -DE/DX = 0.0 ! ! D391 D(53,85,89,88) 179.9773 -DE/DX = 0.0 ! ! D392 D(86,85,89,54) 178.9656 -DE/DX = 0.0 ! ! D393 D(86,85,89,88) -0.324 -DE/DX = 0.0 ! ! D394 D(57,86,87,88) 178.2169 -DE/DX = 0.0 ! ! D395 D(57,86,87,90) -1.9581 -DE/DX = 0.0 ! ! D396 D(85,86,87,88) -0.4807 -DE/DX = 0.0 ! ! D397 D(85,86,87,90) 179.3444 -DE/DX = 0.0 ! ! D398 D(86,87,88,89) 0.2624 -DE/DX = 0.0 ! ! D399 D(86,87,88,91) 179.2034 -DE/DX = 0.0 ! ! D400 D(90,87,88,89) -179.5541 -DE/DX = 0.0 ! ! D401 D(90,87,88,91) -0.6132 -DE/DX = 0.0 ! ! D402 D(86,87,90,96) -62.1481 -DE/DX = 0.0 ! ! D403 D(86,87,90,97) 57.9532 -DE/DX = 0.0 ! ! D404 D(86,87,90,98) 178.0925 -DE/DX = 0.0 ! ! D405 D(88,87,90,96) 117.6378 -DE/DX = 0.0 ! ! D406 D(88,87,90,97) -122.2609 -DE/DX = 0.0 ! ! D407 D(88,87,90,98) -2.1216 -DE/DX = 0.0 ! ! D408 D(87,88,89,54) -179.2602 -DE/DX = 0.0 ! ! D409 D(87,88,89,85) 0.0304 -DE/DX = 0.0 ! ! D410 D(91,88,89,54) 1.7113 -DE/DX = 0.0 ! ! D411 D(91,88,89,85) -178.9981 -DE/DX = 0.0 ! ! D412 D(87,88,91,92) -105.9281 -DE/DX = 0.0 ! ! D413 D(87,88,91,118) 17.4659 -DE/DX = 0.0 ! ! D414 D(87,88,91,119) 134.689 -DE/DX = 0.0 ! ! D415 D(89,88,91,92) 72.8446 -DE/DX = 0.0 ! ! D416 D(89,88,91,118) -163.7615 -DE/DX = 0.0 ! ! D417 D(89,88,91,119) -46.5383 -DE/DX = 0.0 ! ! D418 D(88,91,92,93) -126.4369 -DE/DX = 0.0 ! ! D419 D(88,91,92,108) -8.6269 -DE/DX = 0.0 ! ! D420 D(88,91,92,109) 109.4912 -DE/DX = 0.0 ! ! D421 D(118,91,92,93) 110.3942 -DE/DX = 0.0 ! ! D422 D(118,91,92,108) -131.7958 -DE/DX = 0.0 ! ! D423 D(118,91,92,109) -13.6778 -DE/DX = 0.0 ! ! D424 D(119,91,92,93) -5.5412 -DE/DX = 0.0 ! ! D425 D(119,91,92,108) 112.2688 -DE/DX = 0.0 ! ! D426 D(119,91,92,109) -129.6132 -DE/DX = 0.0 ! ! D427 D(91,92,93,94) 36.2597 -DE/DX = 0.0 ! ! D428 D(91,92,93,95) -145.7012 -DE/DX = 0.0 ! ! D429 D(108,92,93,94) -84.2255 -DE/DX = 0.0 ! ! D430 D(108,92,93,95) 93.8136 -DE/DX = 0.0 ! ! D431 D(109,92,93,94) 161.265 -DE/DX = 0.0 ! ! D432 D(109,92,93,95) -20.696 -DE/DX = 0.0 ! ! D433 D(1,128,130,131) -34.7615 -DE/DX = 0.0 ! ! D434 D(1,128,130,132) 84.0795 -DE/DX = 0.0 ! ! D435 D(1,128,130,133) -157.2155 -DE/DX = 0.0 ! ! D436 D(129,128,130,131) 146.0117 -DE/DX = 0.0 ! ! D437 D(129,128,130,132) -95.1473 -DE/DX = 0.0 ! ! D438 D(129,128,130,133) 23.5577 -DE/DX = 0.0 ! ! D439 D(17,137,139,140) -143.7511 -DE/DX = 0.0 ! ! D440 D(17,137,139,141) -21.8678 -DE/DX = 0.0 ! ! D441 D(17,137,139,142) 98.8855 -DE/DX = 0.0 ! ! D442 D(138,137,139,140) 36.0367 -DE/DX = 0.0 ! ! D443 D(138,137,139,141) 157.92 -DE/DX = 0.0 ! ! D444 D(138,137,139,142) -81.3267 -DE/DX = 0.0 ! ! D445 D(27,146,148,149) -84.9244 -DE/DX = 0.0 ! ! D446 D(27,146,148,150) 35.3782 -DE/DX = 0.0 ! ! D447 D(27,146,148,151) 156.3649 -DE/DX = 0.0 ! ! D448 D(147,146,148,149) 93.9769 -DE/DX = 0.0 ! ! D449 D(147,146,148,150) -145.7205 -DE/DX = 0.0 ! ! D450 D(147,146,148,151) -24.7338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 141 0.377 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 08:09:02 2025, MaxMem= 4026531840 cpu: 11.4 elap: 0.8 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.449283 6.379143 18.197102 2 1 0 21.884428 5.447419 18.191686 3 6 0 21.304042 6.941850 19.542648 4 1 0 20.238214 7.046464 19.769755 5 6 0 21.955761 5.982304 20.585528 6 1 0 23.047356 6.050308 20.483910 7 1 0 21.693945 6.357008 21.579263 8 6 0 21.518534 4.563997 20.389909 9 7 0 22.016275 3.830809 19.322264 10 6 0 21.339314 2.690098 19.368361 11 1 0 21.496464 1.874010 18.679910 12 7 0 20.437987 2.612803 20.396316 13 6 0 20.559453 3.817502 21.043518 14 1 0 19.962195 4.062081 21.907449 15 6 0 21.902382 8.346520 19.696754 16 8 0 21.648125 9.047871 20.668942 17 7 0 13.094859 3.036185 26.327180 18 1 0 13.586286 2.940061 27.209396 19 6 0 13.924281 2.842120 25.138885 20 1 0 14.227957 3.807709 24.721941 21 6 0 15.165467 2.009198 25.515062 22 1 0 14.849581 1.056610 25.953364 23 1 0 15.743291 1.778572 24.616092 24 16 0 16.291662 2.810146 26.721297 25 6 0 13.195341 2.110453 23.994544 26 8 0 13.507098 2.374680 22.830324 27 7 0 12.176855 3.577700 20.065347 28 1 0 12.914833 4.236823 20.273238 29 6 0 12.322949 2.753772 18.879251 30 1 0 11.489118 2.944732 18.195700 31 6 0 13.667546 3.027216 18.181112 32 1 0 14.490342 2.727166 18.836927 33 1 0 13.712172 2.419867 17.273471 34 16 0 13.895771 4.810690 17.777000 35 6 0 12.251752 1.243024 19.183728 36 8 0 11.758709 0.467597 18.355716 37 7 0 12.819963 0.844868 20.344464 38 1 0 13.072644 1.529191 21.059386 39 6 0 12.847752 -0.568616 20.725204 40 1 0 12.980430 -1.142588 19.804232 41 6 0 14.002692 -0.895048 21.688687 42 1 0 13.877708 -0.326075 22.613195 43 1 0 13.900089 -1.955938 21.952940 44 6 0 15.362889 -0.648500 21.112957 45 7 0 15.905041 -1.468711 20.140303 46 6 0 17.098615 -0.949888 19.916110 47 1 0 17.814196 -1.363916 19.221417 48 7 0 17.399687 0.154574 20.695279 49 6 0 16.273805 0.341747 21.445927 50 1 0 16.176740 1.154813 22.146767 51 6 0 11.465827 -0.891039 21.329712 52 8 0 11.220011 -0.843729 22.539897 53 26 0 19.018201 1.253103 20.646315 54 6 0 20.753477 -1.046685 18.813969 55 6 0 20.301603 0.029484 23.509640 56 6 0 17.260568 3.626639 22.440418 57 6 0 17.696984 2.536015 17.748493 58 7 0 20.261278 -0.182544 21.067072 59 6 0 20.906950 -1.044326 20.190005 60 6 0 21.756380 -1.983801 20.910297 61 6 0 21.615986 -1.680806 22.239993 62 6 0 20.691830 -0.562418 22.321888 63 6 0 22.260083 -2.358080 23.410153 64 6 0 22.612966 -3.036884 20.270656 65 6 0 24.044911 -2.559117 19.899351 66 6 0 25.120631 -2.797226 20.985556 67 8 0 26.245613 -2.278679 20.759190 68 8 0 24.853117 -3.507174 21.993777 69 7 0 18.813816 1.743027 22.609142 70 6 0 19.426173 1.106173 23.648992 71 6 0 19.050146 1.692785 24.915971 72 6 0 18.184494 2.722590 24.619318 73 6 0 18.046740 2.735559 23.168232 74 6 0 19.544775 1.222794 26.253646 75 6 0 17.498952 3.675278 25.554271 76 6 0 18.450938 4.498361 26.434624 77 7 0 17.731040 2.811772 20.178608 78 6 0 17.115137 3.659654 21.055456 79 6 0 16.274316 4.606258 20.352683 80 6 0 16.407922 4.316638 19.012940 81 6 0 17.317672 3.177689 18.936657 82 6 0 15.422203 5.640613 21.030835 83 6 0 15.772892 4.978065 17.823876 84 6 0 16.084101 6.477144 17.682878 85 7 0 19.176550 0.805978 18.664481 86 6 0 18.539842 1.447010 17.621644 87 6 0 18.905028 0.832541 16.353213 88 6 0 19.778116 -0.179686 16.643934 89 6 0 19.927663 -0.169931 18.099677 90 6 0 18.389336 1.263824 15.012633 91 6 0 20.465906 -1.157698 15.740623 92 6 0 19.881675 -2.598678 15.805939 93 6 0 20.974436 -3.694192 16.102968 94 8 0 21.889494 -3.349305 16.896398 95 8 0 20.771754 -4.791703 15.537176 96 1 0 17.299693 1.145818 14.938124 97 1 0 18.613435 2.319318 14.804824 98 1 0 18.838064 0.667801 14.212431 99 1 0 14.825271 5.186457 21.833359 100 1 0 16.027290 6.436238 21.487204 101 1 0 14.731079 6.111732 20.327922 102 1 0 19.640404 0.131531 26.280571 103 1 0 20.535288 1.636162 26.491404 104 1 0 18.857598 1.508955 27.054287 105 1 0 22.548320 -1.635309 24.184126 106 1 0 21.574570 -3.079328 23.880658 107 1 0 23.162872 -2.892504 23.088563 108 1 0 19.156038 -2.676434 16.626981 109 1 0 19.343617 -2.853737 14.887528 110 1 0 15.731314 7.047310 18.546870 111 1 0 17.165060 6.631873 17.594220 112 1 0 15.604757 6.886516 16.785455 113 1 0 19.052646 3.860930 27.088536 114 1 0 19.136569 5.060779 25.791786 115 1 0 17.895635 5.209057 27.057595 116 1 0 24.365383 -3.099140 18.999460 117 1 0 24.053841 -1.497616 19.627235 118 1 0 20.429915 -0.788185 14.708529 119 1 0 21.521926 -1.232803 16.022122 120 1 0 22.723360 -3.882570 20.955780 121 1 0 22.133603 -3.402691 19.355117 122 1 0 17.280450 2.919445 16.823569 123 1 0 16.700866 4.371116 22.995427 124 1 0 20.726356 -0.384941 24.416740 125 1 0 21.296043 -1.797619 18.236827 126 1 0 16.122364 4.486694 16.913687 127 1 0 16.887558 4.376793 24.981943 128 6 0 20.461236 6.585621 17.266926 129 8 0 19.631435 7.487631 17.361443 130 6 0 20.462392 5.593512 16.112812 131 1 0 21.474018 5.283867 15.831207 132 1 0 19.916399 4.692198 16.418939 133 1 0 19.954325 6.037412 15.253882 134 7 0 22.790287 8.711362 18.724255 135 1 0 22.811256 8.177230 17.867081 136 1 0 23.109254 9.669346 18.719951 137 6 0 12.045279 3.925833 26.306674 138 8 0 11.595295 4.391208 25.269135 139 6 0 11.477327 4.288103 27.672903 140 1 0 10.395234 4.408459 27.583326 141 1 0 11.699868 3.540793 28.441487 142 1 0 11.895957 5.249743 27.992988 143 7 0 12.332836 1.143636 24.360535 144 1 0 11.918282 0.504327 23.673012 145 1 0 12.112755 1.020974 25.337808 146 6 0 10.972753 3.687339 20.706077 147 8 0 10.009221 2.992904 20.392951 148 6 0 10.928372 4.702024 21.836200 149 1 0 11.289923 4.256422 22.768768 150 1 0 11.545815 5.582680 21.625810 151 1 0 9.891565 5.012470 21.983117 152 7 0 10.524121 -1.202486 20.399610 153 1 0 10.718574 -0.900431 19.443800 154 1 0 9.562189 -1.161475 20.714441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243359 0.0160329 0.0153256 Leave Link 202 at Tue Apr 1 08:09:02 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.75568 -88.73406 -19.03051 -19.01347 -19.00661 Alpha occ. eigenvalues -- -18.99328 -18.98838 -18.98801 -18.98460 -18.90830 Alpha occ. eigenvalues -- -18.90140 -18.89937 -18.89246 -14.27206 -14.24011 Alpha occ. eigenvalues -- -14.23228 -14.22885 -14.22835 -14.22678 -14.21665 Alpha occ. eigenvalues -- -14.20747 -14.19979 -14.19563 -14.19401 -14.18765 Alpha occ. eigenvalues -- -14.18466 -14.15291 -14.14603 -10.20450 -10.18740 Alpha occ. eigenvalues -- -10.17327 -10.16342 -10.16280 -10.15978 -10.15861 Alpha occ. eigenvalues -- -10.13767 -10.12155 -10.11810 -10.11364 -10.10881 Alpha occ. eigenvalues -- -10.10310 -10.10164 -10.09506 -10.09305 -10.08648 Alpha occ. eigenvalues -- -10.08356 -10.08027 -10.07971 -10.07876 -10.07797 Alpha occ. eigenvalues -- -10.07711 -10.07623 -10.07506 -10.07355 -10.07176 Alpha occ. eigenvalues -- -10.06576 -10.06518 -10.06368 -10.06337 -10.06294 Alpha occ. eigenvalues -- -10.06242 -10.06158 -10.06152 -10.06072 -10.05960 Alpha occ. eigenvalues -- -10.05946 -10.05691 -10.05516 -10.05515 -10.05302 Alpha occ. eigenvalues -- -10.05199 -10.05173 -10.04645 -10.04567 -10.04397 Alpha occ. eigenvalues -- -10.04303 -10.03843 -10.03818 -10.03423 -10.03380 Alpha occ. eigenvalues -- -10.03344 -10.02323 -10.01702 -10.00547 -10.00256 Alpha occ. eigenvalues -- -9.99233 -7.83092 -7.80934 -5.79523 -5.79169 Alpha occ. eigenvalues -- -5.78498 -5.77367 -5.77013 -5.76334 -3.45291 Alpha occ. eigenvalues -- -2.08321 -2.08303 -2.06264 -0.95244 -0.92977 Alpha occ. eigenvalues -- -0.92285 -0.91361 -0.90847 -0.90627 -0.90242 Alpha occ. eigenvalues -- -0.84319 -0.83273 -0.83242 -0.82780 -0.82585 Alpha occ. eigenvalues -- -0.82532 -0.82022 -0.81684 -0.81000 -0.80695 Alpha occ. eigenvalues -- -0.79906 -0.79715 -0.79612 -0.78410 -0.77421 Alpha occ. eigenvalues -- -0.74260 -0.74114 -0.72453 -0.70517 -0.69348 Alpha occ. eigenvalues -- -0.68666 -0.68451 -0.68311 -0.67142 -0.66311 Alpha occ. eigenvalues -- -0.66201 -0.65770 -0.65465 -0.65061 -0.64928 Alpha occ. eigenvalues -- -0.64730 -0.64308 -0.63613 -0.61489 -0.60870 Alpha occ. eigenvalues -- -0.60771 -0.60563 -0.60224 -0.59092 -0.58599 Alpha occ. eigenvalues -- -0.58246 -0.57803 -0.57005 -0.56873 -0.55601 Alpha occ. eigenvalues -- -0.55224 -0.53820 -0.53623 -0.52076 -0.51660 Alpha occ. eigenvalues -- -0.51438 -0.50997 -0.50875 -0.50493 -0.49136 Alpha occ. eigenvalues -- -0.48271 -0.47796 -0.47619 -0.47207 -0.46547 Alpha occ. eigenvalues -- -0.46459 -0.46291 -0.45300 -0.44939 -0.44445 Alpha occ. eigenvalues -- -0.43796 -0.43404 -0.42361 -0.42112 -0.41888 Alpha occ. eigenvalues -- -0.41288 -0.41235 -0.41130 -0.40849 -0.40644 Alpha occ. eigenvalues -- -0.40351 -0.39966 -0.39702 -0.39337 -0.38855 Alpha occ. eigenvalues -- -0.38010 -0.37576 -0.37446 -0.37292 -0.36976 Alpha occ. eigenvalues -- -0.36967 -0.36862 -0.35895 -0.35673 -0.35366 Alpha occ. eigenvalues -- -0.35222 -0.34885 -0.34770 -0.34441 -0.34424 Alpha occ. eigenvalues -- -0.33980 -0.33744 -0.33603 -0.33173 -0.32900 Alpha occ. eigenvalues -- -0.32344 -0.31959 -0.31769 -0.31678 -0.31490 Alpha occ. eigenvalues -- -0.31412 -0.31265 -0.31195 -0.31128 -0.30882 Alpha occ. eigenvalues -- -0.30756 -0.30693 -0.30540 -0.30336 -0.30166 Alpha occ. eigenvalues -- -0.29982 -0.29797 -0.29539 -0.29447 -0.29309 Alpha occ. eigenvalues -- -0.29210 -0.29002 -0.28938 -0.28753 -0.28566 Alpha occ. eigenvalues -- -0.28432 -0.28313 -0.28110 -0.27869 -0.27816 Alpha occ. eigenvalues -- -0.27489 -0.27450 -0.27219 -0.27140 -0.27031 Alpha occ. eigenvalues -- -0.26908 -0.26673 -0.26542 -0.26325 -0.26257 Alpha occ. eigenvalues -- -0.26031 -0.25821 -0.25720 -0.25629 -0.25454 Alpha occ. eigenvalues -- -0.25327 -0.25278 -0.25249 -0.24851 -0.24752 Alpha occ. eigenvalues -- -0.24745 -0.24517 -0.24414 -0.24217 -0.23994 Alpha occ. eigenvalues -- -0.23929 -0.23820 -0.23746 -0.23417 -0.23236 Alpha occ. eigenvalues -- -0.22912 -0.22770 -0.22615 -0.22410 -0.22310 Alpha occ. eigenvalues -- -0.22158 -0.22044 -0.21775 -0.21650 -0.21558 Alpha occ. eigenvalues -- -0.21198 -0.20635 -0.20232 -0.19760 -0.19439 Alpha occ. eigenvalues -- -0.19307 -0.18970 -0.18793 -0.18780 -0.18363 Alpha occ. eigenvalues -- -0.18061 -0.17389 -0.17298 -0.16983 -0.16860 Alpha occ. eigenvalues -- -0.16531 -0.16318 -0.16226 -0.15804 -0.15703 Alpha occ. eigenvalues -- -0.15470 -0.15391 -0.15086 -0.14952 -0.14708 Alpha occ. eigenvalues -- -0.14118 -0.13712 -0.13628 -0.13372 -0.13033 Alpha occ. eigenvalues -- -0.12889 -0.12738 -0.12276 -0.12241 -0.11903 Alpha occ. eigenvalues -- -0.11254 -0.11003 -0.10871 -0.10652 -0.10011 Alpha occ. eigenvalues -- -0.09873 -0.09484 -0.08523 -0.07778 -0.05972 Alpha occ. eigenvalues -- -0.05667 -0.05562 -0.05530 -0.05274 -0.05176 Alpha occ. eigenvalues -- -0.04557 -0.03840 -0.03023 -0.02899 Alpha virt. eigenvalues -- -0.01281 0.05530 0.05906 0.10136 0.10781 Alpha virt. eigenvalues -- 0.11356 0.12427 0.12486 0.12590 0.13058 Alpha virt. eigenvalues -- 0.13915 0.13956 0.14477 0.14607 0.14966 Alpha virt. eigenvalues -- 0.15087 0.16870 0.17058 0.17379 0.17595 Alpha virt. eigenvalues -- 0.17754 0.18559 0.19420 0.19597 0.19827 Alpha virt. eigenvalues -- 0.19913 0.20334 0.20587 0.20768 0.20914 Alpha virt. eigenvalues -- 0.21110 0.21347 0.21500 0.21751 0.22012 Alpha virt. eigenvalues -- 0.22144 0.22447 0.22802 0.22913 0.23388 Alpha virt. eigenvalues -- 0.23445 0.23732 0.23942 0.24287 0.24480 Alpha virt. eigenvalues -- 0.24644 0.24856 0.25198 0.25250 0.25576 Alpha virt. eigenvalues -- 0.25597 0.25705 0.25942 0.26044 0.26208 Alpha virt. eigenvalues -- 0.26262 0.26370 0.26514 0.26733 0.27094 Alpha virt. eigenvalues -- 0.27145 0.27217 0.27481 0.27666 0.27715 Alpha virt. eigenvalues -- 0.27785 0.27865 0.28046 0.28305 0.28559 Alpha virt. eigenvalues -- 0.28755 0.28873 0.29044 0.29252 0.29397 Alpha virt. eigenvalues -- 0.29635 0.29917 0.30119 0.30395 0.30520 Alpha virt. eigenvalues -- 0.30894 0.30992 0.31104 0.31206 0.31314 Alpha virt. eigenvalues -- 0.31679 0.31824 0.32051 0.32248 0.32425 Alpha virt. eigenvalues -- 0.32537 0.32593 0.32733 0.32883 0.32920 Alpha virt. eigenvalues -- 0.33282 0.33576 0.33625 0.33933 0.34120 Alpha virt. eigenvalues -- 0.34175 0.34523 0.34845 0.35138 0.35264 Alpha virt. eigenvalues -- 0.35335 0.35364 0.35932 0.36043 0.36343 Alpha virt. eigenvalues -- 0.36492 0.36694 0.37042 0.37274 0.37376 Alpha virt. eigenvalues -- 0.37473 0.37630 0.37882 0.38091 0.38252 Alpha virt. eigenvalues -- 0.38649 0.38849 0.39051 0.39099 0.39307 Alpha virt. eigenvalues -- 0.39556 0.39698 0.40289 0.40595 0.40745 Alpha virt. eigenvalues -- 0.41001 0.41308 0.41414 0.41597 0.42060 Alpha virt. eigenvalues -- 0.42140 0.42310 0.42595 0.42827 0.43182 Alpha virt. eigenvalues -- 0.43618 0.43727 0.44022 0.44447 0.44624 Alpha virt. eigenvalues -- 0.44764 0.45333 0.45585 0.45977 0.46113 Alpha virt. eigenvalues -- 0.46404 0.46576 0.47173 0.47382 0.47739 Alpha virt. eigenvalues -- 0.47999 0.48358 0.48595 0.48706 0.49213 Alpha virt. eigenvalues -- 0.49284 0.49425 0.50104 0.50163 0.50322 Alpha virt. eigenvalues -- 0.50482 0.50771 0.50996 0.51341 0.51557 Alpha virt. eigenvalues -- 0.51859 0.52267 0.52920 0.53133 0.53303 Alpha virt. eigenvalues -- 0.53719 0.54089 0.54319 0.54733 0.55211 Alpha virt. eigenvalues -- 0.55373 0.55634 0.55804 0.56289 0.56521 Alpha virt. eigenvalues -- 0.57145 0.57320 0.57897 0.58189 0.58540 Alpha virt. eigenvalues -- 0.58999 0.59433 0.59999 0.60224 0.60710 Alpha virt. eigenvalues -- 0.60772 0.60933 0.61181 0.61335 0.61424 Alpha virt. eigenvalues -- 0.61939 0.62027 0.62290 0.62554 0.62920 Alpha virt. eigenvalues -- 0.63006 0.63120 0.63437 0.63690 0.63970 Alpha virt. eigenvalues -- 0.64398 0.64640 0.65034 0.65165 0.65373 Alpha virt. eigenvalues -- 0.65581 0.65667 0.65875 0.66184 0.66597 Alpha virt. eigenvalues -- 0.66763 0.66857 0.67021 0.67154 0.67447 Alpha virt. eigenvalues -- 0.67751 0.67768 0.67978 0.68004 0.68102 Alpha virt. eigenvalues -- 0.68217 0.68787 0.68858 0.69618 0.69696 Alpha virt. eigenvalues -- 0.69788 0.70127 0.70453 0.70620 0.70968 Alpha virt. eigenvalues -- 0.71271 0.71606 0.71768 0.71856 0.72262 Alpha virt. eigenvalues -- 0.72309 0.72420 0.72833 0.72937 0.73130 Alpha virt. eigenvalues -- 0.73364 0.73666 0.73965 0.74046 0.74427 Alpha virt. eigenvalues -- 0.74535 0.74704 0.75057 0.75382 0.75542 Alpha virt. eigenvalues -- 0.75725 0.75996 0.76159 0.76713 0.76949 Alpha virt. eigenvalues -- 0.77093 0.77295 0.77497 0.77812 0.78028 Alpha virt. eigenvalues -- 0.78285 0.78381 0.78495 0.78656 0.78847 Alpha virt. eigenvalues -- 0.79096 0.79192 0.79310 0.79503 0.79666 Alpha virt. eigenvalues -- 0.79915 0.80028 0.80115 0.80234 0.80698 Alpha virt. eigenvalues -- 0.80791 0.80927 0.81300 0.81405 0.81644 Alpha virt. eigenvalues -- 0.81806 0.81859 0.81994 0.82306 0.82358 Alpha virt. eigenvalues -- 0.82471 0.82630 0.82821 0.83400 0.83623 Alpha virt. eigenvalues -- 0.83681 0.83816 0.84118 0.84197 0.84297 Alpha virt. eigenvalues -- 0.84509 0.84933 0.84960 0.85315 0.85514 Alpha virt. eigenvalues -- 0.85721 0.85950 0.86257 0.86497 0.86572 Alpha virt. eigenvalues -- 0.86768 0.86966 0.87138 0.87474 0.87760 Alpha virt. eigenvalues -- 0.87962 0.88052 0.88251 0.88667 0.88734 Alpha virt. eigenvalues -- 0.89056 0.89518 0.89997 0.90294 0.90471 Alpha virt. eigenvalues -- 0.90685 0.90914 0.91045 0.91268 0.91570 Alpha virt. eigenvalues -- 0.91647 0.92142 0.92274 0.92454 0.92906 Alpha virt. eigenvalues -- 0.93018 0.93164 0.93563 0.93670 0.93970 Alpha virt. eigenvalues -- 0.94058 0.94266 0.94425 0.94562 0.94765 Alpha virt. eigenvalues -- 0.95055 0.95208 0.95418 0.95675 0.95864 Alpha virt. eigenvalues -- 0.95947 0.96284 0.96474 0.96636 0.96914 Alpha virt. eigenvalues -- 0.97004 0.97332 0.97524 0.97594 0.97658 Alpha virt. eigenvalues -- 0.97812 0.98081 0.98319 0.98450 0.98692 Alpha virt. eigenvalues -- 0.98731 0.98980 0.99074 0.99241 0.99317 Alpha virt. eigenvalues -- 0.99532 0.99720 0.99878 1.00016 1.00072 Alpha virt. eigenvalues -- 1.00556 1.00857 1.01012 1.01136 1.01284 Alpha virt. eigenvalues -- 1.01518 1.01667 1.01822 1.01888 1.01996 Alpha virt. eigenvalues -- 1.02156 1.02449 1.02678 1.02710 1.02801 Alpha virt. eigenvalues -- 1.02971 1.03121 1.03362 1.03542 1.03796 Alpha virt. eigenvalues -- 1.04045 1.04276 1.04424 1.04453 1.04617 Alpha virt. eigenvalues -- 1.04743 1.04793 1.05097 1.05410 1.05557 Alpha virt. eigenvalues -- 1.05733 1.05878 1.06142 1.06315 1.06440 Alpha virt. eigenvalues -- 1.06902 1.07142 1.07162 1.07338 1.07417 Alpha virt. eigenvalues -- 1.07689 1.07956 1.08096 1.08207 1.08638 Alpha virt. eigenvalues -- 1.08948 1.09339 1.09492 1.09682 1.09833 Alpha virt. eigenvalues -- 1.10090 1.10342 1.10521 1.10733 1.11155 Alpha virt. eigenvalues -- 1.11228 1.11397 1.11645 1.11805 1.12221 Alpha virt. eigenvalues -- 1.12586 1.12613 1.13045 1.13263 1.13499 Alpha virt. eigenvalues -- 1.13722 1.13965 1.14345 1.14484 1.14640 Alpha virt. eigenvalues -- 1.14910 1.15436 1.15487 1.15796 1.15998 Alpha virt. eigenvalues -- 1.16248 1.16520 1.16839 1.16959 1.17116 Alpha virt. eigenvalues -- 1.17280 1.17766 1.17808 1.18274 1.18350 Alpha virt. eigenvalues -- 1.18657 1.19097 1.19402 1.19510 1.19775 Alpha virt. eigenvalues -- 1.19990 1.20356 1.20541 1.20845 1.20970 Alpha virt. eigenvalues -- 1.21188 1.21463 1.21598 1.21876 1.22162 Alpha virt. eigenvalues -- 1.22765 1.22810 1.22924 1.23201 1.23352 Alpha virt. eigenvalues -- 1.23496 1.23640 1.24314 1.24707 1.25113 Alpha virt. eigenvalues -- 1.25427 1.25600 1.25752 1.25983 1.26411 Alpha virt. eigenvalues -- 1.26755 1.27197 1.27509 1.27674 1.27990 Alpha virt. eigenvalues -- 1.28133 1.28541 1.28941 1.29223 1.29795 Alpha virt. eigenvalues -- 1.30001 1.30232 1.30519 1.30756 1.30914 Alpha virt. eigenvalues -- 1.31143 1.31360 1.31475 1.31746 1.32186 Alpha virt. eigenvalues -- 1.32711 1.33035 1.33257 1.33873 1.34255 Alpha virt. eigenvalues -- 1.34506 1.34859 1.34965 1.35071 1.35533 Alpha virt. eigenvalues -- 1.35879 1.36326 1.36770 1.37025 1.37459 Alpha virt. eigenvalues -- 1.37564 1.37885 1.38000 1.38352 1.39287 Alpha virt. eigenvalues -- 1.39498 1.39931 1.40378 1.40754 1.41144 Alpha virt. eigenvalues -- 1.41684 1.42105 1.42810 1.43342 1.43776 Alpha virt. eigenvalues -- 1.44093 1.44491 1.44627 1.45038 1.45207 Alpha virt. eigenvalues -- 1.45946 1.46538 1.46996 1.47512 1.47700 Alpha virt. eigenvalues -- 1.48129 1.48555 1.48692 1.49029 1.49236 Alpha virt. eigenvalues -- 1.49504 1.49921 1.50178 1.50377 1.50675 Alpha virt. eigenvalues -- 1.50942 1.51163 1.51263 1.51495 1.51882 Alpha virt. eigenvalues -- 1.51983 1.52262 1.52786 1.53017 1.53177 Alpha virt. eigenvalues -- 1.53370 1.53622 1.53942 1.54249 1.54533 Alpha virt. eigenvalues -- 1.55226 1.55358 1.55799 1.56043 1.56221 Alpha virt. eigenvalues -- 1.56569 1.56798 1.57087 1.57272 1.57928 Alpha virt. eigenvalues -- 1.58065 1.58312 1.58628 1.58941 1.59479 Alpha virt. eigenvalues -- 1.59690 1.60164 1.60681 1.60967 1.61114 Alpha virt. eigenvalues -- 1.61481 1.61926 1.62233 1.62948 1.63298 Alpha virt. eigenvalues -- 1.64007 1.64121 1.64660 1.65151 1.65759 Alpha virt. eigenvalues -- 1.66016 1.66460 1.66571 1.66726 1.66945 Alpha virt. eigenvalues -- 1.67106 1.68340 1.68762 1.68927 1.69146 Alpha virt. eigenvalues -- 1.69550 1.69891 1.70816 1.71287 1.71478 Alpha virt. eigenvalues -- 1.72183 1.72523 1.72795 1.73227 1.73316 Alpha virt. eigenvalues -- 1.74152 1.74414 1.74706 1.75203 1.75579 Alpha virt. eigenvalues -- 1.75840 1.76562 1.76802 1.77266 1.77489 Alpha virt. eigenvalues -- 1.77866 1.78251 1.78480 1.78766 1.79340 Alpha virt. eigenvalues -- 1.80030 1.80485 1.80854 1.81443 1.81971 Alpha virt. eigenvalues -- 1.82102 1.82536 1.82597 1.83327 1.83568 Alpha virt. eigenvalues -- 1.84114 1.84213 1.84478 1.84589 1.85683 Alpha virt. eigenvalues -- 1.85775 1.86447 1.86728 1.87012 1.87216 Alpha virt. eigenvalues -- 1.87378 1.87534 1.87875 1.88212 1.88753 Alpha virt. eigenvalues -- 1.88792 1.89535 1.89608 1.89756 1.89865 Alpha virt. eigenvalues -- 1.90213 1.90567 1.90772 1.90912 1.91285 Alpha virt. eigenvalues -- 1.91395 1.91640 1.91974 1.92244 1.92565 Alpha virt. eigenvalues -- 1.92902 1.93040 1.93357 1.93546 1.93735 Alpha virt. eigenvalues -- 1.94089 1.94157 1.94479 1.94957 1.95056 Alpha virt. eigenvalues -- 1.95705 1.95846 1.96269 1.96629 1.97217 Alpha virt. eigenvalues -- 1.97303 1.97466 1.97558 1.97960 1.98069 Alpha virt. eigenvalues -- 1.98327 1.98884 1.99163 1.99291 1.99482 Alpha virt. eigenvalues -- 1.99849 2.00239 2.00504 2.00680 2.01084 Alpha virt. eigenvalues -- 2.01363 2.01437 2.01699 2.01860 2.02140 Alpha virt. eigenvalues -- 2.02286 2.02444 2.02629 2.03094 2.03249 Alpha virt. eigenvalues -- 2.03357 2.03551 2.03881 2.04196 2.04437 Alpha virt. eigenvalues -- 2.04774 2.05072 2.05339 2.05699 2.05868 Alpha virt. eigenvalues -- 2.06046 2.06443 2.06601 2.06737 2.07205 Alpha virt. eigenvalues -- 2.07433 2.07618 2.07750 2.08121 2.08372 Alpha virt. eigenvalues -- 2.08430 2.08561 2.08865 2.09045 2.09118 Alpha virt. eigenvalues -- 2.09417 2.09552 2.09596 2.09951 2.10303 Alpha virt. eigenvalues -- 2.10562 2.10912 2.11236 2.11489 2.11588 Alpha virt. eigenvalues -- 2.11758 2.12141 2.12278 2.12674 2.12749 Alpha virt. eigenvalues -- 2.13022 2.13397 2.13682 2.13872 2.14007 Alpha virt. eigenvalues -- 2.14727 2.14967 2.15018 2.15530 2.15666 Alpha virt. eigenvalues -- 2.15794 2.15941 2.16343 2.16653 2.16931 Alpha virt. eigenvalues -- 2.17143 2.17517 2.17579 2.17862 2.18168 Alpha virt. eigenvalues -- 2.18467 2.18915 2.19100 2.19402 2.19670 Alpha virt. eigenvalues -- 2.19723 2.20298 2.20614 2.21043 2.21322 Alpha virt. eigenvalues -- 2.21763 2.21896 2.22202 2.22745 2.22850 Alpha virt. eigenvalues -- 2.23128 2.24232 2.24530 2.25056 2.26181 Alpha virt. eigenvalues -- 2.26358 2.26417 2.26634 2.27374 2.27517 Alpha virt. eigenvalues -- 2.28075 2.28112 2.28336 2.29407 2.29691 Alpha virt. eigenvalues -- 2.29810 2.30241 2.30602 2.30663 2.30930 Alpha virt. eigenvalues -- 2.31165 2.31629 2.32040 2.32270 2.32324 Alpha virt. eigenvalues -- 2.32445 2.32713 2.33219 2.33644 2.33880 Alpha virt. eigenvalues -- 2.34082 2.34924 2.35323 2.35497 2.35914 Alpha virt. eigenvalues -- 2.36158 2.36446 2.36742 2.37189 2.37442 Alpha virt. eigenvalues -- 2.37689 2.37883 2.38228 2.38489 2.38989 Alpha virt. eigenvalues -- 2.39187 2.39428 2.39752 2.39986 2.40143 Alpha virt. eigenvalues -- 2.40370 2.40886 2.41249 2.41357 2.41530 Alpha virt. eigenvalues -- 2.42413 2.42644 2.43122 2.43158 2.44052 Alpha virt. eigenvalues -- 2.44328 2.44462 2.44706 2.44932 2.45131 Alpha virt. eigenvalues -- 2.45819 2.45977 2.46236 2.46677 2.46898 Alpha virt. eigenvalues -- 2.46984 2.47627 2.47952 2.48216 2.48579 Alpha virt. eigenvalues -- 2.49011 2.49450 2.49707 2.50055 2.50470 Alpha virt. eigenvalues -- 2.50920 2.50951 2.51355 2.51747 2.52123 Alpha virt. eigenvalues -- 2.52564 2.53340 2.53453 2.53956 2.54615 Alpha virt. eigenvalues -- 2.54957 2.54990 2.55750 2.55968 2.56213 Alpha virt. eigenvalues -- 2.56299 2.56804 2.57140 2.57395 2.57579 Alpha virt. eigenvalues -- 2.57839 2.58284 2.58440 2.58716 2.58969 Alpha virt. eigenvalues -- 2.59523 2.59547 2.59761 2.60151 2.60414 Alpha virt. eigenvalues -- 2.61385 2.61776 2.62242 2.62578 2.62948 Alpha virt. eigenvalues -- 2.63485 2.63567 2.64301 2.64383 2.65570 Alpha virt. eigenvalues -- 2.65787 2.66192 2.66558 2.66846 2.67138 Alpha virt. eigenvalues -- 2.67939 2.68093 2.68712 2.69091 2.69217 Alpha virt. eigenvalues -- 2.69531 2.69684 2.70131 2.70717 2.71421 Alpha virt. eigenvalues -- 2.72017 2.72529 2.72900 2.73037 2.73755 Alpha virt. eigenvalues -- 2.73987 2.74285 2.75194 2.75659 2.76032 Alpha virt. eigenvalues -- 2.76309 2.76487 2.76850 2.77251 2.77385 Alpha virt. eigenvalues -- 2.77851 2.78076 2.78478 2.79145 2.79431 Alpha virt. eigenvalues -- 2.80148 2.80269 2.80436 2.80828 2.81154 Alpha virt. eigenvalues -- 2.81499 2.81990 2.82166 2.82629 2.83078 Alpha virt. eigenvalues -- 2.83325 2.84409 2.85528 2.86141 2.87473 Alpha virt. eigenvalues -- 2.87754 2.89569 2.90363 2.90883 2.91196 Alpha virt. eigenvalues -- 2.92293 2.92967 2.93149 2.93810 2.94242 Alpha virt. eigenvalues -- 2.94502 2.95348 2.96220 2.97284 2.98442 Alpha virt. eigenvalues -- 2.98500 2.99017 3.00533 3.02297 3.02407 Alpha virt. eigenvalues -- 3.02904 3.03232 3.03720 3.04280 3.04610 Alpha virt. eigenvalues -- 3.04736 3.05416 3.06358 3.07307 3.08556 Alpha virt. eigenvalues -- 3.09005 3.09318 3.10016 3.10488 3.10712 Alpha virt. eigenvalues -- 3.11131 3.11630 3.12124 3.12575 3.12715 Alpha virt. eigenvalues -- 3.13516 3.13716 3.13901 3.14169 3.14481 Alpha virt. eigenvalues -- 3.14843 3.15058 3.15652 3.16164 3.16581 Alpha virt. eigenvalues -- 3.18349 3.19562 3.20054 3.20064 3.22221 Alpha virt. eigenvalues -- 3.23016 3.23549 3.23730 3.24617 3.25831 Alpha virt. eigenvalues -- 3.27223 3.27565 3.28016 3.28884 3.31668 Alpha virt. eigenvalues -- 3.31981 3.32196 3.33413 3.34206 3.35140 Alpha virt. eigenvalues -- 3.36158 3.39076 3.39729 3.50097 3.50990 Alpha virt. eigenvalues -- 3.51553 3.56743 3.57089 4.04631 5.14928 Alpha virt. eigenvalues -- 5.15943 5.17579 5.19216 5.24220 5.25839 Alpha virt. eigenvalues -- 5.26944 40.15999 40.21930 40.27084 56.45601 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.626654 2 H 0.369970 3 C -0.017275 4 H 0.178364 5 C -0.378555 6 H 0.147843 7 H 0.158375 8 C 0.194018 9 N -0.485159 10 C 0.142129 11 H 0.156648 12 N -0.375101 13 C -0.035180 14 H 0.137809 15 C 0.545951 16 O -0.495121 17 N -0.599497 18 H 0.332989 19 C -0.010217 20 H 0.174732 21 C -0.491274 22 H 0.177193 23 H 0.239936 24 S 0.038376 25 C 0.581382 26 O -0.499979 27 N -0.592280 28 H 0.356197 29 C -0.010763 30 H 0.169902 31 C -0.479286 32 H 0.224011 33 H 0.194318 34 S 0.037921 35 C 0.569819 36 O -0.523171 37 N -0.598884 38 H 0.400291 39 C -0.063109 40 H 0.192554 41 C -0.368240 42 H 0.146119 43 H 0.152115 44 C 0.197812 45 N -0.445466 46 C 0.139760 47 H 0.158244 48 N -0.380690 49 C -0.049050 50 H 0.144871 51 C 0.564338 52 O -0.512850 53 Fe 0.593619 54 C -0.299272 55 C -0.297502 56 C -0.302272 57 C -0.314942 58 N -0.528074 59 C 0.261793 60 C 0.066179 61 C 0.068536 62 C 0.305135 63 C -0.581246 64 C -0.369449 65 C -0.359382 66 C 0.518837 67 O -0.506530 68 O -0.525622 69 N -0.509834 70 C 0.299151 71 C 0.072096 72 C 0.039220 73 C 0.262254 74 C -0.550646 75 C -0.333090 76 C -0.448821 77 N -0.483833 78 C 0.287024 79 C 0.066557 80 C 0.036810 81 C 0.303585 82 C -0.570034 83 C -0.329021 84 C -0.465362 85 N -0.506250 86 C 0.302327 87 C 0.057194 88 C 0.049735 89 C 0.238842 90 C -0.545446 91 C -0.346722 92 C -0.348601 93 C 0.506489 94 O -0.533802 95 O -0.529367 96 H 0.156124 97 H 0.143734 98 H 0.158661 99 H 0.166458 100 H 0.158241 101 H 0.168860 102 H 0.160251 103 H 0.156222 104 H 0.166304 105 H 0.133177 106 H 0.135480 107 H 0.246647 108 H 0.150791 109 H 0.120216 110 H 0.152000 111 H 0.201365 112 H 0.140176 113 H 0.161671 114 H 0.171546 115 H 0.142709 116 H 0.165077 117 H 0.144704 118 H 0.113458 119 H 0.183802 120 H 0.153552 121 H 0.191577 122 H 0.125872 123 H 0.118034 124 H 0.127409 125 H 0.241493 126 H 0.171834 127 H 0.172760 128 C 0.529533 129 O -0.480279 130 C -0.554730 131 H 0.159052 132 H 0.205710 133 H 0.157882 134 N -0.739435 135 H 0.345196 136 H 0.320541 137 C 0.545051 138 O -0.448645 139 C -0.547584 140 H 0.182103 141 H 0.150188 142 H 0.179646 143 N -0.767332 144 H 0.409034 145 H 0.330452 146 C 0.544873 147 O -0.487516 148 C -0.561333 149 H 0.226228 150 H 0.141832 151 H 0.158099 152 N -0.737398 153 H 0.379176 154 H 0.323004 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.256685 3 C 0.161089 5 C -0.072338 8 C 0.194018 9 N -0.485159 10 C 0.298777 12 N -0.375101 13 C 0.102629 15 C 0.545951 16 O -0.495121 17 N -0.266508 19 C 0.164515 21 C -0.074146 24 S 0.038376 25 C 0.581382 26 O -0.499979 27 N -0.236084 29 C 0.159140 31 C -0.060958 34 S 0.037921 35 C 0.569819 36 O -0.523171 37 N -0.198592 39 C 0.129446 41 C -0.070006 44 C 0.197812 45 N -0.445466 46 C 0.298004 48 N -0.380690 49 C 0.095821 51 C 0.564338 52 O -0.512850 53 Fe 0.593619 54 C -0.057779 55 C -0.170093 56 C -0.184238 57 C -0.189069 58 N -0.528074 59 C 0.261793 60 C 0.066179 61 C 0.068536 62 C 0.305135 63 C -0.065942 64 C -0.024320 65 C -0.049601 66 C 0.518837 67 O -0.506530 68 O -0.525622 69 N -0.509834 70 C 0.299151 71 C 0.072096 72 C 0.039220 73 C 0.262254 74 C -0.067870 75 C -0.160330 76 C 0.027105 77 N -0.483833 78 C 0.287024 79 C 0.066557 80 C 0.036810 81 C 0.303585 82 C -0.076476 83 C -0.157187 84 C 0.028179 85 N -0.506250 86 C 0.302327 87 C 0.057194 88 C 0.049735 89 C 0.238842 90 C -0.086926 91 C -0.049461 92 C -0.077594 93 C 0.506489 94 O -0.533802 95 O -0.529367 128 C 0.529533 129 O -0.480279 130 C -0.032087 134 N -0.073698 137 C 0.545051 138 O -0.448645 139 C -0.035647 143 N -0.027846 146 C 0.544873 147 O -0.487516 148 C -0.035174 152 N -0.035218 Electronic spatial extent (au): = 1830044.4475 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -193.5805 Y= 4.4927 Z= -184.9927 Tot= 267.7982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4697.3905 YY= -731.9086 ZZ= -4115.4418 XY= 175.1971 XZ= -3765.4382 YZ= 56.3344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1515.8102 YY= 2449.6717 ZZ= -933.8615 XY= 175.1971 XZ= -3765.4382 YZ= 56.3344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -121735.9577 YYY= -3645.0292 ZZZ= -102654.4798 XYY= -13373.8229 XXY= 4126.5431 XXZ= -92947.3177 XZZ= -83279.6989 YZZ= -279.0504 YYZ= -14886.8843 XYZ= 2721.6866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3207162.1189 YYYY= -51474.2590 ZZZZ= -2749112.7879 XXXY= 89621.7312 XXXZ= -2438774.9707 YYYX= -60558.3263 YYYZ= -77789.2525 ZZZX= -2038282.8698 ZZZY= -52007.1660 XXYY= -262592.6451 XXZZ= -2035153.1535 YYZZ= -316172.1554 XXYZ= 64137.4305 YYXZ= -270713.3725 ZZXY= 27784.7609 N-N= 1.865640721199D+04 E-N=-4.868099859019D+04 KE= 4.740364760029D+03 Leave Link 601 at Tue Apr 1 08:09:02 2025, MaxMem= 4026531840 cpu: 2.4 elap: 0.3 (Enter /soft/g16.a03/g16/l9999.exe) 1\1\GINC-QCEXNOD54\FOpt\RB3LYP\Gen\C58H67Fe1N15O11S2\ROOT\01-Apr-2025\ 0\\#p B3LYP/gen pseudo=read symmetry=none opt(loose) scf=(MaxCycle=60, xqc) freq(noraman) int(ultrafinegrid)\\ethyl anti\\-2,1\N,21.449283470 2,6.3791429432,18.1971024142\H,21.8844276287,5.4474188748,18.191686475 4\C,21.3040419715,6.9418501417,19.5426479803\H,20.2382142534,7.0464639 374,19.7697551593\C,21.9557609389,5.9823040975,20.5855278223\H,23.0473 561431,6.0503075649,20.4839103556\H,21.6939447451,6.3570078887,21.5792 628069\C,21.5185343573,4.5639965777,20.3899093049\N,22.0162751714,3.83 08087957,19.3222639703\C,21.3393142554,2.6900976978,19.3683611617\H,21 .4964636482,1.8740101857,18.6799102793\N,20.437987371,2.6128028831,20. 3963157246\C,20.559452815,3.8175018088,21.0435177987\H,19.9621950288,4 .0620809955,21.9074494345\C,21.902381588,8.346519972,19.6967538924\O,2 1.6481252293,9.0478707285,20.6689422311\N,13.094858545,3.0361849259,26 .3271799493\H,13.5862863033,2.9400609092,27.2093956851\C,13.9242808104 ,2.8421195256,25.1388851264\H,14.2279570042,3.8077093515,24.721940548\ C,15.1654674968,2.0091976484,25.5150620834\H,14.849580808,1.056610495, 25.9533637752\H,15.743290548,1.7785715113,24.6160923349\S,16.291661646 6,2.8101455638,26.7212972951\C,13.1953410162,2.1104526034,23.994544368 1\O,13.5070983538,2.3746795895,22.8303239801\N,12.1768547645,3.5776998 417,20.0653469552\H,12.9148329066,4.2368231287,20.2732378225\C,12.3229 489926,2.7537721133,18.8792505815\H,11.4891177362,2.944731856,18.19570 04673\C,13.6675456603,3.02721605,18.1811115134\H,14.4903423739,2.72716 62722,18.8369274158\H,13.7121716828,2.4198672909,17.2734706912\S,13.89 57708858,4.8106896705,17.7769995007\C,12.2517515559,1.2430238893,19.18 3727554\O,11.758708695,0.4675974589,18.3557160108\N,12.8199625311,0.84 48681242,20.3444636305\H,13.0726439121,1.5291905986,21.0593858924\C,12 .8477523517,-0.5686159998,20.7252043606\H,12.9804297997,-1.1425878515, 19.8042317625\C,14.0026922822,-0.8950478596,21.6886870533\H,13.8777077 472,-0.3260746552,22.6131952123\H,13.9000889607,-1.9559380994,21.95293 98862\C,15.3628892626,-0.6484995813,21.1129569945\N,15.9050412176,-1.4 687109218,20.1403033918\C,17.0986145068,-0.9498880767,19.9161096781\H, 17.8141963423,-1.3639164389,19.2214172016\N,17.3996868294,0.1545735442 ,20.6952792605\C,16.2738050671,0.3417469537,21.445926827\H,16.17674025 69,1.1548132421,22.1467674129\C,11.4658269717,-0.8910385103,21.3297123 855\O,11.2200114458,-0.8437287224,22.5398970123\Fe,19.018200585,1.2531 027107,20.6463145039\C,20.7534771904,-1.046685051,18.8139693157\C,20.3 016032111,0.0294842569,23.5096396799\C,17.2605679926,3.6266390158,22.4 404180172\C,17.6969844893,2.536015438,17.7484931271\N,20.2612777537,-0 .1825437949,21.0670719756\C,20.9069497456,-1.0443256489,20.1900047882\ C,21.7563804522,-1.9838012609,20.9102974001\C,21.6159859866,-1.6808064 017,22.2399930311\C,20.6918296053,-0.5624175974,22.321887773\C,22.2600 827874,-2.3580796432,23.4101526203\C,22.6129656826,-3.0368842093,20.27 06561562\C,24.0449105639,-2.5591174077,19.8993506865\C,25.120631244,-2 .7972263202,20.9855556566\O,26.245612676,-2.2786787817,20.7591904718\O ,24.8531165938,-3.5071735567,21.9937773509\N,18.8138158327,1.743026634 9,22.6091419704\C,19.4261732136,1.1061728375,23.6489915324\C,19.050146 3505,1.6927849748,24.9159709251\C,18.1844939177,2.7225901441,24.619317 7442\C,18.0467399618,2.735558885,23.1682316233\C,19.5447750041,1.22279 41827,26.2536460268\C,17.4989516035,3.6752777536,25.5542710025\C,18.45 09378745,4.4983610886,26.4346237494\N,17.7310399286,2.8117716428,20.17 86076379\C,17.1151368487,3.6596543623,21.0554562033\C,16.2743157982,4. 6062584468,20.3526828487\C,16.4079224839,4.316638269,19.0129402145\C,1 7.3176717723,3.1776885235,18.9366570168\C,15.4222028481,5.6406134074,2 1.0308349864\C,15.7728924412,4.9780650872,17.8238763014\C,16.084100826 4,6.4771435816,17.682878287\N,19.1765504019,0.8059777493,18.6644810306 \C,18.5398424008,1.4470097969,17.6216444778\C,18.9050280337,0.83254073 05,16.3532128778\C,19.7781159636,-0.179685749,16.6439343281\C,19.92766 2585,-0.169930953,18.0996765668\C,18.3893356064,1.2638235434,15.012633 0466\C,20.4659064442,-1.1576977376,15.7406228215\C,19.8816752735,-2.59 8678277,15.8059390915\C,20.9744364553,-3.6941924896,16.1029679029\O,21 .8894943156,-3.3493053816,16.8963981805\O,20.7717535643,-4.7917030018, 15.5371761823\H,17.2996933898,1.1458175808,14.9381244447\H,18.61343504 83,2.3193179842,14.8048236452\H,18.8380643459,0.6678013749,14.21243133 44\H,14.82527098,5.1864573491,21.8333590761\H,16.0272897093,6.43623805 66,21.4872035956\H,14.7310790996,6.1117324678,20.3279217796\H,19.64040 42569,0.1315313577,26.2805710297\H,20.5352879038,1.6361620229,26.49140 3519\H,18.8575984272,1.5089554612,27.0542867035\H,22.5483203882,-1.635 3090484,24.1841258311\H,21.5745697399,-3.0793283144,23.8806583564\H,23 .1628720728,-2.8925041127,23.0885626837\H,19.1560376353,-2.6764338846, 16.6269809166\H,19.3436173729,-2.8537366963,14.8875278871\H,15.7313141 953,7.0473099852,18.5468697962\H,17.1650601112,6.6318732815,17.5942200 214\H,15.6047571764,6.8865161452,16.7854545787\H,19.0526457701,3.86093 03336,27.0885356037\H,19.1365687817,5.060778649,25.7917857543\H,17.895 6348572,5.2090566313,27.0575945076\H,24.3653831755,-3.0991399918,18.99 94595101\H,24.0538412626,-1.4976157756,19.6272346526\H,20.4299153377,- 0.7881845676,14.7085289625\H,21.5219258811,-1.2328028254,16.0221215752 \H,22.7233603633,-3.8825703074,20.9557795587\H,22.1336031944,-3.402690 864,19.3551171055\H,17.2804500362,2.9194453081,16.8235685548\H,16.7008 660305,4.3711156431,22.9954269636\H,20.7263557682,-0.3849405119,24.416 7399697\H,21.2960431557,-1.7976193258,18.2368272328\H,16.122364407,4.4 866939253,16.913686898\H,16.8875583142,4.376792794,24.9819431251\C,20. 4612361944,6.5856210595,17.2669260041\O,19.6314353499,7.4876310203,17. 3614431415\C,20.4623924711,5.5935121507,16.1128118546\H,21.4740180454, 5.2838669701,15.8312072868\H,19.9163986109,4.6921983383,16.4189386068\ H,19.954325152,6.0374119119,15.2538820128\N,22.7902866322,8.7113620251 ,18.7242549485\H,22.8112561215,8.1772299376,17.8670809176\H,23.1092543 446,9.6693458975,18.7199511462\C,12.0452791973,3.9258331377,26.3066739 324\O,11.5952948411,4.3912082354,25.2691345152\C,11.4773274909,4.28810 26174,27.6729028941\H,10.3952340935,4.4084593683,27.5833259306\H,11.69 98677634,3.5407926876,28.4414866849\H,11.8959574518,5.2497427638,27.99 2987627\N,12.3328363834,1.1436363959,24.360535279\H,11.9182818554,0.50 43274323,23.6730124855\H,12.1127548901,1.0209739291,25.3378079346\C,10 .9727530479,3.6873393792,20.7060769049\O,10.009220758,2.992903981,20.3 929507406\C,10.9283718123,4.7020236646,21.8361997432\H,11.2899227168,4 .2564220235,22.7687675527\H,11.5458149623,5.5826796592,21.6258097093\H ,9.8915645293,5.0124697766,21.9831168717\N,10.5241211241,-1.2024864051 ,20.3996100902\H,10.7185743873,-0.9004314332,19.4438003581\H,9.5621893 89,-1.1614749845,20.7144410923\\Version=ES64L-G16RevA.03\HF=-4819.8010 564\RMSD=2.005e-09\RMSF=2.092e-05\Dipole=-9.7654092,9.0702936,5.700937 4\Quadrupole=-1126.9677446,1821.2708952,-694.3031506,130.2547655,-2799 .5110268,41.8832444\PG=Unknown\\@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Leave Link 9999 at Tue Apr 1 08:09:03 2025, MaxMem= 4026531840 cpu: 0.4 elap: 0.1 Job cpu time: 7 days 12 hours 44 minutes 48.6 seconds. Elapsed time: 0 days 10 hours 4 minutes 28.9 seconds. File lengths (MBytes): RWF= 1647 Int= 0 D2E= 0 Chk= 152 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 1 08:09:03 2025. (Enter /soft/g16.a03/g16/l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/7=-1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=3,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,67=1,70=2,71=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,7=60,8=3,13=1,38=6,98=1/2,8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=-1,10=4,30=1/3; 99//99; Leave Link 1 at Tue Apr 1 08:09:03 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 (Enter /soft/g16.a03/g16/l101.exe) Structure from the checkpoint file: "complex.chk" ---------- ethyl anti ---------- Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,21.4492834702,6.3791429432,18.1971024142 H,0,21.8844276287,5.4474188748,18.1916864754 C,0,21.3040419715,6.9418501417,19.5426479803 H,0,20.2382142534,7.0464639374,19.7697551593 C,0,21.9557609389,5.9823040975,20.5855278223 H,0,23.0473561431,6.0503075649,20.4839103556 H,0,21.6939447451,6.3570078887,21.5792628069 C,0,21.5185343573,4.5639965777,20.3899093049 N,0,22.0162751714,3.8308087957,19.3222639703 C,0,21.3393142554,2.6900976978,19.3683611617 H,0,21.4964636482,1.8740101857,18.6799102793 N,0,20.437987371,2.6128028831,20.3963157246 C,0,20.559452815,3.8175018088,21.0435177987 H,0,19.9621950288,4.0620809955,21.9074494345 C,0,21.902381588,8.346519972,19.6967538924 O,0,21.6481252293,9.0478707285,20.6689422311 N,0,13.094858545,3.0361849259,26.3271799493 H,0,13.5862863033,2.9400609092,27.2093956851 C,0,13.9242808104,2.8421195256,25.1388851264 H,0,14.2279570042,3.8077093515,24.721940548 C,0,15.1654674968,2.0091976484,25.5150620834 H,0,14.849580808,1.056610495,25.9533637752 H,0,15.743290548,1.7785715113,24.6160923349 S,0,16.2916616466,2.8101455638,26.7212972951 C,0,13.1953410162,2.1104526034,23.9945443681 O,0,13.5070983538,2.3746795895,22.8303239801 N,0,12.1768547645,3.5776998417,20.0653469552 H,0,12.9148329066,4.2368231287,20.2732378225 C,0,12.3229489926,2.7537721133,18.8792505815 H,0,11.4891177362,2.944731856,18.1957004673 C,0,13.6675456603,3.02721605,18.1811115134 H,0,14.4903423739,2.7271662722,18.8369274158 H,0,13.7121716828,2.4198672909,17.2734706912 S,0,13.8957708858,4.8106896705,17.7769995007 C,0,12.2517515559,1.2430238893,19.183727554 O,0,11.758708695,0.4675974589,18.3557160108 N,0,12.8199625311,0.8448681242,20.3444636305 H,0,13.0726439121,1.5291905986,21.0593858924 C,0,12.8477523517,-0.5686159998,20.7252043606 H,0,12.9804297997,-1.1425878515,19.8042317625 C,0,14.0026922822,-0.8950478596,21.6886870533 H,0,13.8777077472,-0.3260746552,22.6131952123 H,0,13.9000889607,-1.9559380994,21.9529398862 C,0,15.3628892626,-0.6484995813,21.1129569945 N,0,15.9050412176,-1.4687109218,20.1403033918 C,0,17.0986145068,-0.9498880767,19.9161096781 H,0,17.8141963423,-1.3639164389,19.2214172016 N,0,17.3996868294,0.1545735442,20.6952792605 C,0,16.2738050671,0.3417469537,21.445926827 H,0,16.1767402569,1.1548132421,22.1467674129 C,0,11.4658269717,-0.8910385103,21.3297123855 O,0,11.2200114458,-0.8437287224,22.5398970123 Fe,0,19.018200585,1.2531027107,20.6463145039 C,0,20.7534771904,-1.046685051,18.8139693157 C,0,20.3016032111,0.0294842569,23.5096396799 C,0,17.2605679926,3.6266390158,22.4404180172 C,0,17.6969844893,2.536015438,17.7484931271 N,0,20.2612777537,-0.1825437949,21.0670719756 C,0,20.9069497456,-1.0443256489,20.1900047882 C,0,21.7563804522,-1.9838012609,20.9102974001 C,0,21.6159859866,-1.6808064017,22.2399930311 C,0,20.6918296053,-0.5624175974,22.321887773 C,0,22.2600827874,-2.3580796432,23.4101526203 C,0,22.6129656826,-3.0368842093,20.2706561562 C,0,24.0449105639,-2.5591174077,19.8993506865 C,0,25.120631244,-2.7972263202,20.9855556566 O,0,26.245612676,-2.2786787817,20.7591904718 O,0,24.8531165938,-3.5071735567,21.9937773509 N,0,18.8138158327,1.7430266349,22.6091419704 C,0,19.4261732136,1.1061728375,23.6489915324 C,0,19.0501463505,1.6927849748,24.9159709251 C,0,18.1844939177,2.7225901441,24.6193177442 C,0,18.0467399618,2.735558885,23.1682316233 C,0,19.5447750041,1.2227941827,26.2536460268 C,0,17.4989516035,3.6752777536,25.5542710025 C,0,18.4509378745,4.4983610886,26.4346237494 N,0,17.7310399286,2.8117716428,20.1786076379 C,0,17.1151368487,3.6596543623,21.0554562033 C,0,16.2743157982,4.6062584468,20.3526828487 C,0,16.4079224839,4.316638269,19.0129402145 C,0,17.3176717723,3.1776885235,18.9366570168 C,0,15.4222028481,5.6406134074,21.0308349864 C,0,15.7728924412,4.9780650872,17.8238763014 C,0,16.0841008264,6.4771435816,17.682878287 N,0,19.1765504019,0.8059777493,18.6644810306 C,0,18.5398424008,1.4470097969,17.6216444778 C,0,18.9050280337,0.8325407305,16.3532128778 C,0,19.7781159636,-0.179685749,16.6439343281 C,0,19.927662585,-0.169930953,18.0996765668 C,0,18.3893356064,1.2638235434,15.0126330466 C,0,20.4659064442,-1.1576977376,15.7406228215 C,0,19.8816752735,-2.598678277,15.8059390915 C,0,20.9744364553,-3.6941924896,16.1029679029 O,0,21.8894943156,-3.3493053816,16.8963981805 O,0,20.7717535643,-4.7917030018,15.5371761823 H,0,17.2996933898,1.1458175808,14.9381244447 H,0,18.6134350483,2.3193179842,14.8048236452 H,0,18.8380643459,0.6678013749,14.2124313344 H,0,14.82527098,5.1864573491,21.8333590761 H,0,16.0272897093,6.4362380566,21.4872035956 H,0,14.7310790996,6.1117324678,20.3279217796 H,0,19.6404042569,0.1315313577,26.2805710297 H,0,20.5352879038,1.6361620229,26.491403519 H,0,18.8575984272,1.5089554612,27.0542867035 H,0,22.5483203882,-1.6353090484,24.1841258311 H,0,21.5745697399,-3.0793283144,23.8806583564 H,0,23.1628720728,-2.8925041127,23.0885626837 H,0,19.1560376353,-2.6764338846,16.6269809166 H,0,19.3436173729,-2.8537366963,14.8875278871 H,0,15.7313141953,7.0473099852,18.5468697962 H,0,17.1650601112,6.6318732815,17.5942200214 H,0,15.6047571764,6.8865161452,16.7854545787 H,0,19.0526457701,3.8609303336,27.0885356037 H,0,19.1365687817,5.060778649,25.7917857543 H,0,17.8956348572,5.2090566313,27.0575945076 H,0,24.3653831755,-3.0991399918,18.9994595101 H,0,24.0538412626,-1.4976157756,19.6272346526 H,0,20.4299153377,-0.7881845676,14.7085289625 H,0,21.5219258811,-1.2328028254,16.0221215752 H,0,22.7233603633,-3.8825703074,20.9557795587 H,0,22.1336031944,-3.402690864,19.3551171055 H,0,17.2804500362,2.9194453081,16.8235685548 H,0,16.7008660305,4.3711156431,22.9954269636 H,0,20.7263557682,-0.3849405119,24.4167399697 H,0,21.2960431557,-1.7976193258,18.2368272328 H,0,16.122364407,4.4866939253,16.913686898 H,0,16.8875583142,4.376792794,24.9819431251 C,0,20.4612361944,6.5856210595,17.2669260041 O,0,19.6314353499,7.4876310203,17.3614431415 C,0,20.4623924711,5.5935121507,16.1128118546 H,0,21.4740180454,5.2838669701,15.8312072868 H,0,19.9163986109,4.6921983383,16.4189386068 H,0,19.954325152,6.0374119119,15.2538820128 N,0,22.7902866322,8.7113620251,18.7242549485 H,0,22.8112561215,8.1772299376,17.8670809176 H,0,23.1092543446,9.6693458975,18.7199511462 C,0,12.0452791973,3.9258331377,26.3066739324 O,0,11.5952948411,4.3912082354,25.2691345152 C,0,11.4773274909,4.2881026174,27.6729028941 H,0,10.3952340935,4.4084593683,27.5833259306 H,0,11.6998677634,3.5407926876,28.4414866849 H,0,11.8959574518,5.2497427638,27.992987627 N,0,12.3328363834,1.1436363959,24.360535279 H,0,11.9182818554,0.5043274323,23.6730124855 H,0,12.1127548901,1.0209739291,25.3378079346 C,0,10.9727530479,3.6873393792,20.7060769049 O,0,10.009220758,2.992903981,20.3929507406 C,0,10.9283718123,4.7020236646,21.8361997432 H,0,11.2899227168,4.2564220235,22.7687675527 H,0,11.5458149623,5.5826796592,21.6258097093 H,0,9.8915645293,5.0124697766,21.9831168717 N,0,10.5241211241,-1.2024864051,20.3996100902 H,0,10.7185743873,-0.9004314332,19.4438003581 H,0,9.562189389,-1.1614749845,20.7144410923 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 154 NQM= 154 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 1 12 1 12 1 1 12 14 12 AtmWgt= 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 NucSpn= 2 1 0 1 0 1 1 0 2 0 AtZEff= 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 0.4037610 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.4037610 0.0000000 AtZNuc= 7.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 7.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 14 12 1 12 16 14 1 12 1 AtmWgt= 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 NucSpn= 1 2 0 1 0 0 2 1 0 1 AtZEff= 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 1.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 0.0000000 2.7928460 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 7.0000000 6.0000000 1.0000000 6.0000000 8.0000000 7.0000000 1.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 1 1 32 12 16 14 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 31.9720718 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 0 0 0 2 1 0 1 AtZEff= 3.6000000 1.0000000 1.0000000 13.6000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 16.0000000 6.0000000 8.0000000 7.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 1 1 32 12 16 14 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 31.9720718 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 0 0 0 2 1 0 1 AtZEff= 3.6000000 1.0000000 1.0000000 13.6000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 16.0000000 6.0000000 8.0000000 7.0000000 1.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 1 1 12 14 12 1 14 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 NucSpn= 0 1 1 0 2 0 1 2 0 1 AtZEff= 3.6000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 0.4037610 0.0000000 2.7928460 0.4037610 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 6.0000000 7.0000000 6.0000000 1.0000000 7.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 16 56 12 12 12 12 14 12 12 AtmWgt= 12.0000000 15.9949146 55.9349393 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 2 0 0 AtZEff= 3.6000000 5.6000000 13.9100000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 AtZNuc= 6.0000000 8.0000000 26.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 6.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 12 12 12 12 12 16 16 14 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 2 0 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 7.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 12 12 12 12 12 14 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 2 0 0 0 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 6.0000000 6.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 12 12 12 12 14 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 2 0 0 0 0 0 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 12 12 16 16 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 1 1 1 1 1 AtZEff= 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 111 112 113 114 115 116 117 118 119 120 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 121 122 123 124 125 126 127 128 129 130 IAtWgt= 1 1 1 1 1 1 1 12 16 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 NucSpn= 1 1 1 1 1 1 1 0 0 0 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 Atom 131 132 133 134 135 136 137 138 139 140 IAtWgt= 1 1 1 14 1 1 12 16 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 NucSpn= 1 1 1 2 1 1 0 0 0 1 AtZEff= 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.4037610 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 7.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 Atom 141 142 143 144 145 146 147 148 149 150 IAtWgt= 1 1 14 1 1 12 16 12 1 1 AtmWgt= 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 2 1 1 0 0 0 1 1 AtZEff= 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.4037610 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 7.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 Atom 151 152 153 154 IAtWgt= 1 14 1 1 AtmWgt= 1.0078250 14.0030740 1.0078250 1.0078250 NucSpn= 1 2 1 1 AtZEff= 1.0000000 4.5500000 1.0000000 1.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 2.7928460 0.4037610 2.7928460 2.7928460 AtZNuc= 1.0000000 7.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Apr 1 08:09:03 2025, MaxMem= 4026531840 cpu: 1.9 elap: 0.1 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0283 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4657 calculate D2E/DX2 analytically ! ! R3 R(1,128) 1.3726 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5598 calculate D2E/DX2 analytically ! ! R6 R(3,15) 1.5346 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0984 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0938 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.497 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3875 calculate D2E/DX2 analytically ! ! R11 R(8,13) 1.38 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3273 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0792 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3693 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3729 calculate D2E/DX2 analytically ! ! R16 R(12,53) 1.9817 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0784 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.2254 calculate D2E/DX2 analytically ! ! R19 R(15,134) 1.3665 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0144 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4621 calculate D2E/DX2 analytically ! ! R22 R(17,137) 1.376 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.0947 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.5414 calculate D2E/DX2 analytically ! ! R25 R(19,25) 1.5415 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0951 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0933 calculate D2E/DX2 analytically ! ! R28 R(21,24) 1.8343 calculate D2E/DX2 analytically ! ! R29 R(24,75) 1.8889 calculate D2E/DX2 analytically ! ! R30 R(25,26) 1.2339 calculate D2E/DX2 analytically ! ! R31 R(25,143) 1.3463 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.0111 calculate D2E/DX2 analytically ! ! R33 R(27,29) 1.4516 calculate D2E/DX2 analytically ! ! R34 R(27,146) 1.3684 calculate D2E/DX2 analytically ! ! R35 R(29,30) 1.095 calculate D2E/DX2 analytically ! ! R36 R(29,31) 1.5395 calculate D2E/DX2 analytically ! ! R37 R(29,35) 1.5428 calculate D2E/DX2 analytically ! ! R38 R(31,32) 1.0941 calculate D2E/DX2 analytically ! ! R39 R(31,33) 1.093 calculate D2E/DX2 analytically ! ! R40 R(31,34) 1.8429 calculate D2E/DX2 analytically ! ! R41 R(34,83) 1.8852 calculate D2E/DX2 analytically ! ! R42 R(35,36) 1.2369 calculate D2E/DX2 analytically ! ! R43 R(35,37) 1.3523 calculate D2E/DX2 analytically ! ! R44 R(37,38) 1.0214 calculate D2E/DX2 analytically ! ! R45 R(37,39) 1.4641 calculate D2E/DX2 analytically ! ! R46 R(39,40) 1.0933 calculate D2E/DX2 analytically ! ! R47 R(39,41) 1.5391 calculate D2E/DX2 analytically ! ! R48 R(39,51) 1.5424 calculate D2E/DX2 analytically ! ! R49 R(41,42) 1.0927 calculate D2E/DX2 analytically ! ! R50 R(41,43) 1.0981 calculate D2E/DX2 analytically ! ! R51 R(41,44) 1.4975 calculate D2E/DX2 analytically ! ! R52 R(44,45) 1.383 calculate D2E/DX2 analytically ! ! R53 R(44,49) 1.3861 calculate D2E/DX2 analytically ! ! R54 R(45,46) 1.3206 calculate D2E/DX2 analytically ! ! R55 R(46,47) 1.0798 calculate D2E/DX2 analytically ! ! R56 R(46,48) 1.3848 calculate D2E/DX2 analytically ! ! R57 R(48,49) 1.3661 calculate D2E/DX2 analytically ! ! R58 R(48,53) 1.9567 calculate D2E/DX2 analytically ! ! R59 R(49,50) 1.0778 calculate D2E/DX2 analytically ! ! R60 R(51,52) 1.2358 calculate D2E/DX2 analytically ! ! R61 R(51,152) 1.3597 calculate D2E/DX2 analytically ! ! R62 R(53,58) 1.9451 calculate D2E/DX2 analytically ! ! R63 R(53,69) 2.0333 calculate D2E/DX2 analytically ! ! R64 R(53,77) 2.0748 calculate D2E/DX2 analytically ! ! R65 R(53,85) 2.0378 calculate D2E/DX2 analytically ! ! R66 R(54,59) 1.3846 calculate D2E/DX2 analytically ! ! R67 R(54,89) 1.4003 calculate D2E/DX2 analytically ! ! R68 R(54,125) 1.0915 calculate D2E/DX2 analytically ! ! R69 R(55,62) 1.3832 calculate D2E/DX2 analytically ! ! R70 R(55,70) 1.3947 calculate D2E/DX2 analytically ! ! R71 R(55,124) 1.084 calculate D2E/DX2 analytically ! ! R72 R(56,73) 1.3935 calculate D2E/DX2 analytically ! ! R73 R(56,78) 1.393 calculate D2E/DX2 analytically ! ! R74 R(56,123) 1.0842 calculate D2E/DX2 analytically ! ! R75 R(57,81) 1.4026 calculate D2E/DX2 analytically ! ! R76 R(57,86) 1.3829 calculate D2E/DX2 analytically ! ! R77 R(57,122) 1.0844 calculate D2E/DX2 analytically ! ! R78 R(58,59) 1.3888 calculate D2E/DX2 analytically ! ! R79 R(58,62) 1.3799 calculate D2E/DX2 analytically ! ! R80 R(59,60) 1.457 calculate D2E/DX2 analytically ! ! R81 R(60,61) 1.371 calculate D2E/DX2 analytically ! ! R82 R(60,64) 1.5006 calculate D2E/DX2 analytically ! ! R83 R(61,62) 1.4531 calculate D2E/DX2 analytically ! ! R84 R(61,63) 1.4976 calculate D2E/DX2 analytically ! ! R85 R(63,105) 1.0975 calculate D2E/DX2 analytically ! ! R86 R(63,106) 1.1007 calculate D2E/DX2 analytically ! ! R87 R(63,107) 1.0973 calculate D2E/DX2 analytically ! ! R88 R(64,65) 1.5545 calculate D2E/DX2 analytically ! ! R89 R(64,120) 1.094 calculate D2E/DX2 analytically ! ! R90 R(64,121) 1.0963 calculate D2E/DX2 analytically ! ! R91 R(65,66) 1.5472 calculate D2E/DX2 analytically ! ! R92 R(65,116) 1.0973 calculate D2E/DX2 analytically ! ! R93 R(65,117) 1.0959 calculate D2E/DX2 analytically ! ! R94 R(66,67) 1.2593 calculate D2E/DX2 analytically ! ! R95 R(66,68) 1.2618 calculate D2E/DX2 analytically ! ! R96 R(69,70) 1.3645 calculate D2E/DX2 analytically ! ! R97 R(69,73) 1.3734 calculate D2E/DX2 analytically ! ! R98 R(70,71) 1.4459 calculate D2E/DX2 analytically ! ! R99 R(71,72) 1.3776 calculate D2E/DX2 analytically ! ! R100 R(71,74) 1.5016 calculate D2E/DX2 analytically ! ! R101 R(72,73) 1.4577 calculate D2E/DX2 analytically ! ! R102 R(72,75) 1.5006 calculate D2E/DX2 analytically ! ! R103 R(74,102) 1.0958 calculate D2E/DX2 analytically ! ! R104 R(74,103) 1.0993 calculate D2E/DX2 analytically ! ! R105 R(74,104) 1.0932 calculate D2E/DX2 analytically ! ! R106 R(75,76) 1.5358 calculate D2E/DX2 analytically ! ! R107 R(75,127) 1.0925 calculate D2E/DX2 analytically ! ! R108 R(76,113) 1.0936 calculate D2E/DX2 analytically ! ! R109 R(76,114) 1.0953 calculate D2E/DX2 analytically ! ! R110 R(76,115) 1.0961 calculate D2E/DX2 analytically ! ! R111 R(77,78) 1.3664 calculate D2E/DX2 analytically ! ! R112 R(77,81) 1.3591 calculate D2E/DX2 analytically ! ! R113 R(78,79) 1.4481 calculate D2E/DX2 analytically ! ! R114 R(79,80) 1.3772 calculate D2E/DX2 analytically ! ! R115 R(79,82) 1.502 calculate D2E/DX2 analytically ! ! R116 R(80,81) 1.4597 calculate D2E/DX2 analytically ! ! R117 R(80,83) 1.5015 calculate D2E/DX2 analytically ! ! R118 R(82,99) 1.0985 calculate D2E/DX2 analytically ! ! R119 R(82,100) 1.0988 calculate D2E/DX2 analytically ! ! R120 R(82,101) 1.0926 calculate D2E/DX2 analytically ! ! R121 R(83,84) 1.5375 calculate D2E/DX2 analytically ! ! R122 R(83,126) 1.0918 calculate D2E/DX2 analytically ! ! R123 R(84,110) 1.0936 calculate D2E/DX2 analytically ! ! R124 R(84,111) 1.0956 calculate D2E/DX2 analytically ! ! R125 R(84,112) 1.0967 calculate D2E/DX2 analytically ! ! R126 R(85,86) 1.3798 calculate D2E/DX2 analytically ! ! R127 R(85,89) 1.3548 calculate D2E/DX2 analytically ! ! R128 R(86,87) 1.456 calculate D2E/DX2 analytically ! ! R129 R(87,88) 1.368 calculate D2E/DX2 analytically ! ! R130 R(87,90) 1.4997 calculate D2E/DX2 analytically ! ! R131 R(88,89) 1.4634 calculate D2E/DX2 analytically ! ! R132 R(88,91) 1.4985 calculate D2E/DX2 analytically ! ! R133 R(90,96) 1.0985 calculate D2E/DX2 analytically ! ! R134 R(90,97) 1.0989 calculate D2E/DX2 analytically ! ! R135 R(90,98) 1.094 calculate D2E/DX2 analytically ! ! R136 R(91,92) 1.5563 calculate D2E/DX2 analytically ! ! R137 R(91,118) 1.0968 calculate D2E/DX2 analytically ! ! R138 R(91,119) 1.0955 calculate D2E/DX2 analytically ! ! R139 R(92,93) 1.5756 calculate D2E/DX2 analytically ! ! R140 R(92,108) 1.0985 calculate D2E/DX2 analytically ! ! R141 R(92,109) 1.0946 calculate D2E/DX2 analytically ! ! R142 R(93,94) 1.2593 calculate D2E/DX2 analytically ! ! R143 R(93,95) 1.2513 calculate D2E/DX2 analytically ! ! R144 R(128,129) 1.2293 calculate D2E/DX2 analytically ! ! R145 R(128,130) 1.5219 calculate D2E/DX2 analytically ! ! R146 R(130,131) 1.0948 calculate D2E/DX2 analytically ! ! R147 R(130,132) 1.0974 calculate D2E/DX2 analytically ! ! R148 R(130,133) 1.0922 calculate D2E/DX2 analytically ! ! R149 R(134,135) 1.0102 calculate D2E/DX2 analytically ! ! R150 R(134,136) 1.0097 calculate D2E/DX2 analytically ! ! R151 R(137,138) 1.2229 calculate D2E/DX2 analytically ! ! R152 R(137,139) 1.5233 calculate D2E/DX2 analytically ! ! R153 R(139,140) 1.0924 calculate D2E/DX2 analytically ! ! R154 R(139,141) 1.0949 calculate D2E/DX2 analytically ! ! R155 R(139,142) 1.0966 calculate D2E/DX2 analytically ! ! R156 R(143,144) 1.0263 calculate D2E/DX2 analytically ! ! R157 R(143,145) 1.0092 calculate D2E/DX2 analytically ! ! R158 R(146,147) 1.2283 calculate D2E/DX2 analytically ! ! R159 R(146,148) 1.5195 calculate D2E/DX2 analytically ! ! R160 R(148,149) 1.095 calculate D2E/DX2 analytically ! ! R161 R(148,150) 1.0959 calculate D2E/DX2 analytically ! ! R162 R(148,151) 1.0922 calculate D2E/DX2 analytically ! ! R163 R(152,153) 1.0211 calculate D2E/DX2 analytically ! ! R164 R(152,154) 1.013 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2421 calculate D2E/DX2 analytically ! ! A2 A(2,1,128) 115.9328 calculate D2E/DX2 analytically ! ! A3 A(3,1,128) 119.5402 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 108.8812 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 109.646 calculate D2E/DX2 analytically ! ! A6 A(1,3,15) 113.8899 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 109.0781 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 105.7417 calculate D2E/DX2 analytically ! ! A9 A(5,3,15) 109.4535 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 108.3778 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 107.2576 calculate D2E/DX2 analytically ! ! A12 A(3,5,8) 111.927 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 107.5002 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 109.6832 calculate D2E/DX2 analytically ! ! A15 A(7,5,8) 111.923 calculate D2E/DX2 analytically ! ! A16 A(5,8,9) 119.7632 calculate D2E/DX2 analytically ! ! A17 A(5,8,13) 130.8144 calculate D2E/DX2 analytically ! ! A18 A(9,8,13) 109.1427 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 104.1498 calculate D2E/DX2 analytically ! ! A20 A(9,10,11) 123.6066 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 114.2243 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 122.1447 calculate D2E/DX2 analytically ! ! A23 A(10,12,13) 104.2479 calculate D2E/DX2 analytically ! ! A24 A(10,12,53) 127.2305 calculate D2E/DX2 analytically ! ! A25 A(13,12,53) 127.2992 calculate D2E/DX2 analytically ! ! A26 A(8,13,12) 108.2329 calculate D2E/DX2 analytically ! ! A27 A(8,13,14) 129.9178 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 121.8481 calculate D2E/DX2 analytically ! ! A29 A(3,15,16) 121.5107 calculate D2E/DX2 analytically ! ! A30 A(3,15,134) 115.2319 calculate D2E/DX2 analytically ! ! A31 A(16,15,134) 123.1354 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 114.7986 calculate D2E/DX2 analytically ! ! A33 A(18,17,137) 116.3422 calculate D2E/DX2 analytically ! ! A34 A(19,17,137) 120.4247 calculate D2E/DX2 analytically ! ! A35 A(17,19,20) 110.4775 calculate D2E/DX2 analytically ! ! A36 A(17,19,21) 109.28 calculate D2E/DX2 analytically ! ! A37 A(17,19,25) 113.4589 calculate D2E/DX2 analytically ! ! A38 A(20,19,21) 110.2557 calculate D2E/DX2 analytically ! ! A39 A(20,19,25) 105.4914 calculate D2E/DX2 analytically ! ! A40 A(21,19,25) 107.7865 calculate D2E/DX2 analytically ! ! A41 A(19,21,22) 109.5997 calculate D2E/DX2 analytically ! ! A42 A(19,21,23) 109.8107 calculate D2E/DX2 analytically ! ! A43 A(19,21,24) 114.7662 calculate D2E/DX2 analytically ! ! A44 A(22,21,23) 107.3411 calculate D2E/DX2 analytically ! ! A45 A(22,21,24) 107.0804 calculate D2E/DX2 analytically ! ! A46 A(23,21,24) 107.9591 calculate D2E/DX2 analytically ! ! A47 A(21,24,75) 100.726 calculate D2E/DX2 analytically ! ! A48 A(19,25,26) 118.6418 calculate D2E/DX2 analytically ! ! A49 A(19,25,143) 116.2308 calculate D2E/DX2 analytically ! ! A50 A(26,25,143) 124.9003 calculate D2E/DX2 analytically ! ! A51 A(28,27,29) 117.683 calculate D2E/DX2 analytically ! ! A52 A(28,27,146) 119.5883 calculate D2E/DX2 analytically ! ! A53 A(29,27,146) 121.1083 calculate D2E/DX2 analytically ! ! A54 A(27,29,30) 109.5397 calculate D2E/DX2 analytically ! ! A55 A(27,29,31) 110.9548 calculate D2E/DX2 analytically ! ! A56 A(27,29,35) 112.9499 calculate D2E/DX2 analytically ! ! A57 A(30,29,31) 110.55 calculate D2E/DX2 analytically ! ! A58 A(30,29,35) 105.001 calculate D2E/DX2 analytically ! ! A59 A(31,29,35) 107.682 calculate D2E/DX2 analytically ! ! A60 A(29,31,32) 109.6501 calculate D2E/DX2 analytically ! ! A61 A(29,31,33) 108.2724 calculate D2E/DX2 analytically ! ! A62 A(29,31,34) 112.3024 calculate D2E/DX2 analytically ! ! A63 A(32,31,33) 108.3399 calculate D2E/DX2 analytically ! ! A64 A(32,31,34) 107.6802 calculate D2E/DX2 analytically ! ! A65 A(33,31,34) 110.5243 calculate D2E/DX2 analytically ! ! A66 A(31,34,83) 101.7585 calculate D2E/DX2 analytically ! ! A67 A(29,35,36) 120.0112 calculate D2E/DX2 analytically ! ! A68 A(29,35,37) 115.9973 calculate D2E/DX2 analytically ! ! A69 A(36,35,37) 123.8828 calculate D2E/DX2 analytically ! ! A70 A(35,37,38) 120.496 calculate D2E/DX2 analytically ! ! A71 A(35,37,39) 121.0262 calculate D2E/DX2 analytically ! ! A72 A(38,37,39) 117.3933 calculate D2E/DX2 analytically ! ! A73 A(37,39,40) 106.8631 calculate D2E/DX2 analytically ! ! A74 A(37,39,41) 112.445 calculate D2E/DX2 analytically ! ! A75 A(37,39,51) 106.6614 calculate D2E/DX2 analytically ! ! A76 A(40,39,41) 108.9617 calculate D2E/DX2 analytically ! ! A77 A(40,39,51) 109.2165 calculate D2E/DX2 analytically ! ! A78 A(41,39,51) 112.4974 calculate D2E/DX2 analytically ! ! A79 A(39,41,42) 109.4737 calculate D2E/DX2 analytically ! ! A80 A(39,41,43) 106.585 calculate D2E/DX2 analytically ! ! A81 A(39,41,44) 113.9552 calculate D2E/DX2 analytically ! ! A82 A(42,41,43) 106.7835 calculate D2E/DX2 analytically ! ! A83 A(42,41,44) 110.087 calculate D2E/DX2 analytically ! ! A84 A(43,41,44) 109.6611 calculate D2E/DX2 analytically ! ! A85 A(41,44,45) 121.926 calculate D2E/DX2 analytically ! ! A86 A(41,44,49) 128.4779 calculate D2E/DX2 analytically ! ! A87 A(45,44,49) 109.5736 calculate D2E/DX2 analytically ! ! A88 A(44,45,46) 103.9276 calculate D2E/DX2 analytically ! ! A89 A(45,46,47) 123.883 calculate D2E/DX2 analytically ! ! A90 A(45,46,48) 114.4763 calculate D2E/DX2 analytically ! ! A91 A(47,46,48) 121.5812 calculate D2E/DX2 analytically ! ! A92 A(46,48,49) 103.8439 calculate D2E/DX2 analytically ! ! A93 A(46,48,53) 127.8451 calculate D2E/DX2 analytically ! ! A94 A(49,48,53) 128.2107 calculate D2E/DX2 analytically ! ! A95 A(44,49,48) 108.1648 calculate D2E/DX2 analytically ! ! A96 A(44,49,50) 129.4909 calculate D2E/DX2 analytically ! ! A97 A(48,49,50) 122.3367 calculate D2E/DX2 analytically ! ! A98 A(39,51,52) 123.6421 calculate D2E/DX2 analytically ! ! A99 A(39,51,152) 113.5962 calculate D2E/DX2 analytically ! ! A100 A(52,51,152) 122.7421 calculate D2E/DX2 analytically ! ! A101 A(12,53,58) 94.3495 calculate D2E/DX2 analytically ! ! A102 A(12,53,69) 91.6317 calculate D2E/DX2 analytically ! ! A103 A(12,53,77) 84.2946 calculate D2E/DX2 analytically ! ! A104 A(12,53,85) 88.4061 calculate D2E/DX2 analytically ! ! A105 A(48,53,58) 96.2483 calculate D2E/DX2 analytically ! ! A106 A(48,53,69) 91.6028 calculate D2E/DX2 analytically ! ! A107 A(48,53,77) 85.0807 calculate D2E/DX2 analytically ! ! A108 A(48,53,85) 88.0188 calculate D2E/DX2 analytically ! ! A109 A(58,53,69) 91.9061 calculate D2E/DX2 analytically ! ! A110 A(58,53,85) 89.9294 calculate D2E/DX2 analytically ! ! A111 A(69,53,77) 88.5239 calculate D2E/DX2 analytically ! ! A112 A(77,53,85) 89.6453 calculate D2E/DX2 analytically ! ! A113 A(59,54,89) 124.8376 calculate D2E/DX2 analytically ! ! A114 A(59,54,125) 118.1365 calculate D2E/DX2 analytically ! ! A115 A(89,54,125) 117.0125 calculate D2E/DX2 analytically ! ! A116 A(62,55,70) 126.3864 calculate D2E/DX2 analytically ! ! A117 A(62,55,124) 116.3861 calculate D2E/DX2 analytically ! ! A118 A(70,55,124) 117.2263 calculate D2E/DX2 analytically ! ! A119 A(73,56,78) 126.3953 calculate D2E/DX2 analytically ! ! A120 A(73,56,123) 117.5784 calculate D2E/DX2 analytically ! ! A121 A(78,56,123) 116.0262 calculate D2E/DX2 analytically ! ! A122 A(81,57,86) 127.0691 calculate D2E/DX2 analytically ! ! A123 A(81,57,122) 117.1854 calculate D2E/DX2 analytically ! ! A124 A(86,57,122) 115.7408 calculate D2E/DX2 analytically ! ! A125 A(53,58,59) 128.2069 calculate D2E/DX2 analytically ! ! A126 A(53,58,62) 126.8188 calculate D2E/DX2 analytically ! ! A127 A(59,58,62) 104.9744 calculate D2E/DX2 analytically ! ! A128 A(54,59,58) 125.2506 calculate D2E/DX2 analytically ! ! A129 A(54,59,60) 123.6989 calculate D2E/DX2 analytically ! ! A130 A(58,59,60) 111.035 calculate D2E/DX2 analytically ! ! A131 A(59,60,61) 106.097 calculate D2E/DX2 analytically ! ! A132 A(59,60,64) 125.0679 calculate D2E/DX2 analytically ! ! A133 A(61,60,64) 128.8262 calculate D2E/DX2 analytically ! ! A134 A(60,61,62) 106.8509 calculate D2E/DX2 analytically ! ! A135 A(60,61,63) 127.867 calculate D2E/DX2 analytically ! ! A136 A(62,61,63) 125.2784 calculate D2E/DX2 analytically ! ! A137 A(55,62,58) 125.0991 calculate D2E/DX2 analytically ! ! A138 A(55,62,61) 123.8585 calculate D2E/DX2 analytically ! ! A139 A(58,62,61) 111.042 calculate D2E/DX2 analytically ! ! A140 A(61,63,105) 111.4782 calculate D2E/DX2 analytically ! ! A141 A(61,63,106) 111.2527 calculate D2E/DX2 analytically ! ! A142 A(61,63,107) 110.1884 calculate D2E/DX2 analytically ! ! A143 A(105,63,106) 107.0766 calculate D2E/DX2 analytically ! ! A144 A(105,63,107) 108.1404 calculate D2E/DX2 analytically ! ! A145 A(106,63,107) 108.575 calculate D2E/DX2 analytically ! ! A146 A(60,64,65) 114.3266 calculate D2E/DX2 analytically ! ! A147 A(60,64,120) 109.46 calculate D2E/DX2 analytically ! ! A148 A(60,64,121) 109.9101 calculate D2E/DX2 analytically ! ! A149 A(65,64,120) 107.1106 calculate D2E/DX2 analytically ! ! A150 A(65,64,121) 107.8099 calculate D2E/DX2 analytically ! ! A151 A(120,64,121) 108.011 calculate D2E/DX2 analytically ! ! A152 A(64,65,66) 115.1801 calculate D2E/DX2 analytically ! ! A153 A(64,65,116) 108.279 calculate D2E/DX2 analytically ! ! A154 A(64,65,117) 111.3779 calculate D2E/DX2 analytically ! ! A155 A(66,65,116) 107.2744 calculate D2E/DX2 analytically ! ! A156 A(66,65,117) 108.5263 calculate D2E/DX2 analytically ! ! A157 A(116,65,117) 105.7047 calculate D2E/DX2 analytically ! ! A158 A(65,66,67) 115.5673 calculate D2E/DX2 analytically ! ! A159 A(65,66,68) 120.0107 calculate D2E/DX2 analytically ! ! A160 A(67,66,68) 124.3842 calculate D2E/DX2 analytically ! ! A161 A(53,69,70) 125.3156 calculate D2E/DX2 analytically ! ! A162 A(53,69,73) 128.5541 calculate D2E/DX2 analytically ! ! A163 A(70,69,73) 106.1249 calculate D2E/DX2 analytically ! ! A164 A(55,70,69) 124.4633 calculate D2E/DX2 analytically ! ! A165 A(55,70,71) 124.3324 calculate D2E/DX2 analytically ! ! A166 A(69,70,71) 111.2044 calculate D2E/DX2 analytically ! ! A167 A(70,71,72) 106.1404 calculate D2E/DX2 analytically ! ! A168 A(70,71,74) 124.6052 calculate D2E/DX2 analytically ! ! A169 A(72,71,74) 129.2544 calculate D2E/DX2 analytically ! ! A170 A(71,72,73) 106.2839 calculate D2E/DX2 analytically ! ! A171 A(71,72,75) 128.8652 calculate D2E/DX2 analytically ! ! A172 A(73,72,75) 124.8499 calculate D2E/DX2 analytically ! ! A173 A(56,73,69) 124.3768 calculate D2E/DX2 analytically ! ! A174 A(56,73,72) 125.3763 calculate D2E/DX2 analytically ! ! A175 A(69,73,72) 110.2456 calculate D2E/DX2 analytically ! ! A176 A(71,74,102) 111.2434 calculate D2E/DX2 analytically ! ! A177 A(71,74,103) 111.8242 calculate D2E/DX2 analytically ! ! A178 A(71,74,104) 111.3107 calculate D2E/DX2 analytically ! ! A179 A(102,74,103) 106.8893 calculate D2E/DX2 analytically ! ! A180 A(102,74,104) 107.3101 calculate D2E/DX2 analytically ! ! A181 A(103,74,104) 108.0317 calculate D2E/DX2 analytically ! ! A182 A(24,75,72) 112.7161 calculate D2E/DX2 analytically ! ! A183 A(24,75,76) 106.7075 calculate D2E/DX2 analytically ! ! A184 A(24,75,127) 105.0749 calculate D2E/DX2 analytically ! ! A185 A(72,75,76) 114.4697 calculate D2E/DX2 analytically ! ! A186 A(72,75,127) 109.6908 calculate D2E/DX2 analytically ! ! A187 A(76,75,127) 107.6414 calculate D2E/DX2 analytically ! ! A188 A(75,76,113) 111.8032 calculate D2E/DX2 analytically ! ! A189 A(75,76,114) 109.0737 calculate D2E/DX2 analytically ! ! A190 A(75,76,115) 111.0527 calculate D2E/DX2 analytically ! ! A191 A(113,76,114) 107.8075 calculate D2E/DX2 analytically ! ! A192 A(113,76,115) 108.4703 calculate D2E/DX2 analytically ! ! A193 A(114,76,115) 108.5272 calculate D2E/DX2 analytically ! ! A194 A(53,77,78) 126.9498 calculate D2E/DX2 analytically ! ! A195 A(53,77,81) 126.6494 calculate D2E/DX2 analytically ! ! A196 A(78,77,81) 106.3938 calculate D2E/DX2 analytically ! ! A197 A(56,78,77) 125.1878 calculate D2E/DX2 analytically ! ! A198 A(56,78,79) 123.9618 calculate D2E/DX2 analytically ! ! A199 A(77,78,79) 110.8497 calculate D2E/DX2 analytically ! ! A200 A(78,79,80) 106.1598 calculate D2E/DX2 analytically ! ! A201 A(78,79,82) 124.0888 calculate D2E/DX2 analytically ! ! A202 A(80,79,82) 129.7249 calculate D2E/DX2 analytically ! ! A203 A(79,80,81) 105.9855 calculate D2E/DX2 analytically ! ! A204 A(79,80,83) 129.5462 calculate D2E/DX2 analytically ! ! A205 A(81,80,83) 124.4655 calculate D2E/DX2 analytically ! ! A206 A(57,81,77) 124.6564 calculate D2E/DX2 analytically ! ! A207 A(57,81,80) 124.7346 calculate D2E/DX2 analytically ! ! A208 A(77,81,80) 110.6021 calculate D2E/DX2 analytically ! ! A209 A(79,82,99) 110.698 calculate D2E/DX2 analytically ! ! A210 A(79,82,100) 111.9474 calculate D2E/DX2 analytically ! ! A211 A(79,82,101) 111.4293 calculate D2E/DX2 analytically ! ! A212 A(99,82,100) 107.1682 calculate D2E/DX2 analytically ! ! A213 A(99,82,101) 107.7315 calculate D2E/DX2 analytically ! ! A214 A(100,82,101) 107.6569 calculate D2E/DX2 analytically ! ! A215 A(34,83,80) 113.6844 calculate D2E/DX2 analytically ! ! A216 A(34,83,84) 106.6087 calculate D2E/DX2 analytically ! ! A217 A(34,83,126) 104.9536 calculate D2E/DX2 analytically ! ! A218 A(80,83,84) 114.614 calculate D2E/DX2 analytically ! ! A219 A(80,83,126) 109.0596 calculate D2E/DX2 analytically ! ! A220 A(84,83,126) 107.3114 calculate D2E/DX2 analytically ! ! A221 A(83,84,110) 111.751 calculate D2E/DX2 analytically ! ! A222 A(83,84,111) 110.1715 calculate D2E/DX2 analytically ! ! A223 A(83,84,112) 110.5192 calculate D2E/DX2 analytically ! ! A224 A(110,84,111) 107.9737 calculate D2E/DX2 analytically ! ! A225 A(110,84,112) 108.1117 calculate D2E/DX2 analytically ! ! A226 A(111,84,112) 108.1987 calculate D2E/DX2 analytically ! ! A227 A(53,85,86) 126.6723 calculate D2E/DX2 analytically ! ! A228 A(53,85,89) 127.3411 calculate D2E/DX2 analytically ! ! A229 A(86,85,89) 105.9858 calculate D2E/DX2 analytically ! ! A230 A(57,86,85) 125.2939 calculate D2E/DX2 analytically ! ! A231 A(57,86,87) 124.4108 calculate D2E/DX2 analytically ! ! A232 A(85,86,87) 110.2813 calculate D2E/DX2 analytically ! ! A233 A(86,87,88) 106.6912 calculate D2E/DX2 analytically ! ! A234 A(86,87,90) 124.8299 calculate D2E/DX2 analytically ! ! A235 A(88,87,90) 128.4786 calculate D2E/DX2 analytically ! ! A236 A(87,88,89) 105.7647 calculate D2E/DX2 analytically ! ! A237 A(87,88,91) 130.3723 calculate D2E/DX2 analytically ! ! A238 A(89,88,91) 123.8544 calculate D2E/DX2 analytically ! ! A239 A(54,89,85) 124.4229 calculate D2E/DX2 analytically ! ! A240 A(54,89,88) 124.2984 calculate D2E/DX2 analytically ! ! A241 A(85,89,88) 111.2746 calculate D2E/DX2 analytically ! ! A242 A(87,90,96) 111.7659 calculate D2E/DX2 analytically ! ! A243 A(87,90,97) 112.0339 calculate D2E/DX2 analytically ! ! A244 A(87,90,98) 110.8613 calculate D2E/DX2 analytically ! ! A245 A(96,90,97) 107.0162 calculate D2E/DX2 analytically ! ! A246 A(96,90,98) 107.3798 calculate D2E/DX2 analytically ! ! A247 A(97,90,98) 107.5372 calculate D2E/DX2 analytically ! ! A248 A(88,91,92) 113.9977 calculate D2E/DX2 analytically ! ! A249 A(88,91,118) 109.4078 calculate D2E/DX2 analytically ! ! A250 A(88,91,119) 109.4083 calculate D2E/DX2 analytically ! ! A251 A(92,91,118) 109.8223 calculate D2E/DX2 analytically ! ! A252 A(92,91,119) 106.7153 calculate D2E/DX2 analytically ! ! A253 A(118,91,119) 107.2491 calculate D2E/DX2 analytically ! ! A254 A(91,92,93) 113.0378 calculate D2E/DX2 analytically ! ! A255 A(91,92,108) 110.1749 calculate D2E/DX2 analytically ! ! A256 A(91,92,109) 111.4128 calculate D2E/DX2 analytically ! ! A257 A(93,92,108) 105.5467 calculate D2E/DX2 analytically ! ! A258 A(93,92,109) 109.7 calculate D2E/DX2 analytically ! ! A259 A(108,92,109) 106.6142 calculate D2E/DX2 analytically ! ! A260 A(92,93,94) 115.615 calculate D2E/DX2 analytically ! ! A261 A(92,93,95) 114.3474 calculate D2E/DX2 analytically ! ! A262 A(94,93,95) 130.0017 calculate D2E/DX2 analytically ! ! A263 A(1,128,129) 122.9684 calculate D2E/DX2 analytically ! ! A264 A(1,128,130) 114.5371 calculate D2E/DX2 analytically ! ! A265 A(129,128,130) 122.4897 calculate D2E/DX2 analytically ! ! A266 A(128,130,131) 112.342 calculate D2E/DX2 analytically ! ! A267 A(128,130,132) 108.8743 calculate D2E/DX2 analytically ! ! A268 A(128,130,133) 109.3333 calculate D2E/DX2 analytically ! ! A269 A(131,130,132) 107.41 calculate D2E/DX2 analytically ! ! A270 A(131,130,133) 110.0294 calculate D2E/DX2 analytically ! ! A271 A(132,130,133) 108.7687 calculate D2E/DX2 analytically ! ! A272 A(15,134,135) 118.4376 calculate D2E/DX2 analytically ! ! A273 A(15,134,136) 117.4919 calculate D2E/DX2 analytically ! ! A274 A(135,134,136) 119.4385 calculate D2E/DX2 analytically ! ! A275 A(17,137,138) 122.6381 calculate D2E/DX2 analytically ! ! A276 A(17,137,139) 115.1368 calculate D2E/DX2 analytically ! ! A277 A(138,137,139) 122.2248 calculate D2E/DX2 analytically ! ! A278 A(137,139,140) 108.7823 calculate D2E/DX2 analytically ! ! A279 A(137,139,141) 113.0481 calculate D2E/DX2 analytically ! ! A280 A(137,139,142) 109.1487 calculate D2E/DX2 analytically ! ! A281 A(140,139,141) 109.5174 calculate D2E/DX2 analytically ! ! A282 A(140,139,142) 107.7862 calculate D2E/DX2 analytically ! ! A283 A(141,139,142) 108.4254 calculate D2E/DX2 analytically ! ! A284 A(25,143,144) 121.6011 calculate D2E/DX2 analytically ! ! A285 A(25,143,145) 119.355 calculate D2E/DX2 analytically ! ! A286 A(144,143,145) 119.0062 calculate D2E/DX2 analytically ! ! A287 A(27,146,147) 121.7098 calculate D2E/DX2 analytically ! ! A288 A(27,146,148) 115.3075 calculate D2E/DX2 analytically ! ! A289 A(147,146,148) 122.9733 calculate D2E/DX2 analytically ! ! A290 A(146,148,149) 110.6128 calculate D2E/DX2 analytically ! ! A291 A(146,148,150) 112.1716 calculate D2E/DX2 analytically ! ! A292 A(146,148,151) 108.517 calculate D2E/DX2 analytically ! ! A293 A(149,148,150) 107.7273 calculate D2E/DX2 analytically ! ! A294 A(149,148,151) 108.3336 calculate D2E/DX2 analytically ! ! A295 A(150,148,151) 109.4046 calculate D2E/DX2 analytically ! ! A296 A(51,152,153) 116.1455 calculate D2E/DX2 analytically ! ! A297 A(51,152,154) 115.836 calculate D2E/DX2 analytically ! ! A298 A(153,152,154) 117.3739 calculate D2E/DX2 analytically ! ! A299 L(12,53,48,58,-1) 190.5979 calculate D2E/DX2 analytically ! ! A300 L(58,53,77,12,-1) 178.6442 calculate D2E/DX2 analytically ! ! A301 L(69,53,85,12,-1) 180.0378 calculate D2E/DX2 analytically ! ! A302 L(12,53,48,58,-2) 183.6046 calculate D2E/DX2 analytically ! ! A303 L(58,53,77,12,-2) 179.6106 calculate D2E/DX2 analytically ! ! A304 L(69,53,85,12,-2) 181.8445 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -115.3285 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 3.9392 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) 126.9559 calculate D2E/DX2 analytically ! ! D4 D(128,1,3,4) 26.8976 calculate D2E/DX2 analytically ! ! D5 D(128,1,3,5) 146.1652 calculate D2E/DX2 analytically ! ! D6 D(128,1,3,15) -90.8181 calculate D2E/DX2 analytically ! ! D7 D(2,1,128,129) 160.8861 calculate D2E/DX2 analytically ! ! D8 D(2,1,128,130) -18.3366 calculate D2E/DX2 analytically ! ! D9 D(3,1,128,129) 19.6311 calculate D2E/DX2 analytically ! ! D10 D(3,1,128,130) -159.5916 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 72.7095 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -171.5043 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,8) -48.3771 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -168.144 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) -52.3578 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,8) 70.7694 calculate D2E/DX2 analytically ! ! D17 D(15,3,5,6) -52.8916 calculate D2E/DX2 analytically ! ! D18 D(15,3,5,7) 62.8946 calculate D2E/DX2 analytically ! ! D19 D(15,3,5,8) -173.9781 calculate D2E/DX2 analytically ! ! D20 D(1,3,15,16) 166.1805 calculate D2E/DX2 analytically ! ! D21 D(1,3,15,134) -17.7142 calculate D2E/DX2 analytically ! ! D22 D(4,3,15,16) 46.6708 calculate D2E/DX2 analytically ! ! D23 D(4,3,15,134) -137.2239 calculate D2E/DX2 analytically ! ! D24 D(5,3,15,16) -70.6978 calculate D2E/DX2 analytically ! ! D25 D(5,3,15,134) 105.4074 calculate D2E/DX2 analytically ! ! D26 D(3,5,8,9) 73.7839 calculate D2E/DX2 analytically ! ! D27 D(3,5,8,13) -99.4263 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,9) -46.5445 calculate D2E/DX2 analytically ! ! D29 D(6,5,8,13) 140.2453 calculate D2E/DX2 analytically ! ! D30 D(7,5,8,9) -165.7691 calculate D2E/DX2 analytically ! ! D31 D(7,5,8,13) 21.0207 calculate D2E/DX2 analytically ! ! D32 D(5,8,9,10) -174.1352 calculate D2E/DX2 analytically ! ! D33 D(13,8,9,10) 0.4298 calculate D2E/DX2 analytically ! ! D34 D(5,8,13,12) 173.5457 calculate D2E/DX2 analytically ! ! D35 D(5,8,13,14) -6.0611 calculate D2E/DX2 analytically ! ! D36 D(9,8,13,12) -0.2175 calculate D2E/DX2 analytically ! ! D37 D(9,8,13,14) -179.8243 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,11) -178.7429 calculate D2E/DX2 analytically ! ! D39 D(8,9,10,12) -0.5085 calculate D2E/DX2 analytically ! ! D40 D(9,10,12,13) 0.3825 calculate D2E/DX2 analytically ! ! D41 D(9,10,12,53) 168.3937 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,13) 178.6458 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,53) -13.343 calculate D2E/DX2 analytically ! ! D44 D(10,12,13,8) -0.0826 calculate D2E/DX2 analytically ! ! D45 D(10,12,13,14) 179.5624 calculate D2E/DX2 analytically ! ! D46 D(53,12,13,8) -168.0828 calculate D2E/DX2 analytically ! ! D47 D(53,12,13,14) 11.5622 calculate D2E/DX2 analytically ! ! D48 D(10,12,53,58) 70.6927 calculate D2E/DX2 analytically ! ! D49 D(10,12,53,69) 162.7293 calculate D2E/DX2 analytically ! ! D50 D(10,12,53,77) -108.9179 calculate D2E/DX2 analytically ! ! D51 D(10,12,53,85) -19.1152 calculate D2E/DX2 analytically ! ! D52 D(13,12,53,58) -123.9678 calculate D2E/DX2 analytically ! ! D53 D(13,12,53,69) -31.9312 calculate D2E/DX2 analytically ! ! D54 D(13,12,53,77) 56.4216 calculate D2E/DX2 analytically ! ! D55 D(13,12,53,85) 146.2243 calculate D2E/DX2 analytically ! ! D56 D(3,15,134,135) 16.1346 calculate D2E/DX2 analytically ! ! D57 D(3,15,134,136) 171.9033 calculate D2E/DX2 analytically ! ! D58 D(16,15,134,135) -167.8308 calculate D2E/DX2 analytically ! ! D59 D(16,15,134,136) -12.0621 calculate D2E/DX2 analytically ! ! D60 D(18,17,19,20) -99.0449 calculate D2E/DX2 analytically ! ! D61 D(18,17,19,21) 22.4318 calculate D2E/DX2 analytically ! ! D62 D(18,17,19,25) 142.7353 calculate D2E/DX2 analytically ! ! D63 D(137,17,19,20) 47.9063 calculate D2E/DX2 analytically ! ! D64 D(137,17,19,21) 169.383 calculate D2E/DX2 analytically ! ! D65 D(137,17,19,25) -70.3135 calculate D2E/DX2 analytically ! ! D66 D(18,17,137,138) 160.8371 calculate D2E/DX2 analytically ! ! D67 D(18,17,137,139) -19.3761 calculate D2E/DX2 analytically ! ! D68 D(19,17,137,138) 14.371 calculate D2E/DX2 analytically ! ! D69 D(19,17,137,139) -165.8422 calculate D2E/DX2 analytically ! ! D70 D(17,19,21,22) 57.0066 calculate D2E/DX2 analytically ! ! D71 D(17,19,21,23) 174.6887 calculate D2E/DX2 analytically ! ! D72 D(17,19,21,24) -63.4999 calculate D2E/DX2 analytically ! ! D73 D(20,19,21,22) 178.6174 calculate D2E/DX2 analytically ! ! D74 D(20,19,21,23) -63.7005 calculate D2E/DX2 analytically ! ! D75 D(20,19,21,24) 58.1109 calculate D2E/DX2 analytically ! ! D76 D(25,19,21,22) -66.7133 calculate D2E/DX2 analytically ! ! D77 D(25,19,21,23) 50.9688 calculate D2E/DX2 analytically ! ! D78 D(25,19,21,24) 172.7802 calculate D2E/DX2 analytically ! ! D79 D(17,19,25,26) 149.1204 calculate D2E/DX2 analytically ! ! D80 D(17,19,25,143) -36.0852 calculate D2E/DX2 analytically ! ! D81 D(20,19,25,26) 28.055 calculate D2E/DX2 analytically ! ! D82 D(20,19,25,143) -157.1505 calculate D2E/DX2 analytically ! ! D83 D(21,19,25,26) -89.7337 calculate D2E/DX2 analytically ! ! D84 D(21,19,25,143) 85.0608 calculate D2E/DX2 analytically ! ! D85 D(19,21,24,75) -92.4686 calculate D2E/DX2 analytically ! ! D86 D(22,21,24,75) 145.6456 calculate D2E/DX2 analytically ! ! D87 D(23,21,24,75) 30.3443 calculate D2E/DX2 analytically ! ! D88 D(21,24,75,72) -58.1457 calculate D2E/DX2 analytically ! ! D89 D(21,24,75,76) 175.3776 calculate D2E/DX2 analytically ! ! D90 D(21,24,75,127) 61.2644 calculate D2E/DX2 analytically ! ! D91 D(19,25,143,144) -170.0006 calculate D2E/DX2 analytically ! ! D92 D(19,25,143,145) 7.7434 calculate D2E/DX2 analytically ! ! D93 D(26,25,143,144) 4.4279 calculate D2E/DX2 analytically ! ! D94 D(26,25,143,145) -177.8281 calculate D2E/DX2 analytically ! ! D95 D(28,27,29,30) -119.8284 calculate D2E/DX2 analytically ! ! D96 D(28,27,29,31) 2.4998 calculate D2E/DX2 analytically ! ! D97 D(28,27,29,35) 123.5215 calculate D2E/DX2 analytically ! ! D98 D(146,27,29,30) 45.5987 calculate D2E/DX2 analytically ! ! D99 D(146,27,29,31) 167.9269 calculate D2E/DX2 analytically ! ! D100 D(146,27,29,35) -71.0513 calculate D2E/DX2 analytically ! ! D101 D(28,27,146,147) 172.8436 calculate D2E/DX2 analytically ! ! D102 D(28,27,146,148) -8.2398 calculate D2E/DX2 analytically ! ! D103 D(29,27,146,147) 7.6896 calculate D2E/DX2 analytically ! ! D104 D(29,27,146,148) -173.3938 calculate D2E/DX2 analytically ! ! D105 D(27,29,31,32) 64.4952 calculate D2E/DX2 analytically ! ! D106 D(27,29,31,33) -177.4868 calculate D2E/DX2 analytically ! ! D107 D(27,29,31,34) -55.176 calculate D2E/DX2 analytically ! ! D108 D(30,29,31,32) -173.7658 calculate D2E/DX2 analytically ! ! D109 D(30,29,31,33) -55.7477 calculate D2E/DX2 analytically ! ! D110 D(30,29,31,34) 66.563 calculate D2E/DX2 analytically ! ! D111 D(35,29,31,32) -59.5835 calculate D2E/DX2 analytically ! ! D112 D(35,29,31,33) 58.4346 calculate D2E/DX2 analytically ! ! D113 D(35,29,31,34) -179.2547 calculate D2E/DX2 analytically ! ! D114 D(27,29,35,36) 146.8598 calculate D2E/DX2 analytically ! ! D115 D(27,29,35,37) -36.7848 calculate D2E/DX2 analytically ! ! D116 D(30,29,35,36) 27.5525 calculate D2E/DX2 analytically ! ! D117 D(30,29,35,37) -156.0921 calculate D2E/DX2 analytically ! ! D118 D(31,29,35,36) -90.2779 calculate D2E/DX2 analytically ! ! D119 D(31,29,35,37) 86.0775 calculate D2E/DX2 analytically ! ! D120 D(29,31,34,83) 151.6079 calculate D2E/DX2 analytically ! ! D121 D(32,31,34,83) 30.7952 calculate D2E/DX2 analytically ! ! D122 D(33,31,34,83) -87.3671 calculate D2E/DX2 analytically ! ! D123 D(31,34,83,80) -45.4073 calculate D2E/DX2 analytically ! ! D124 D(31,34,83,84) -172.6686 calculate D2E/DX2 analytically ! ! D125 D(31,34,83,126) 73.6864 calculate D2E/DX2 analytically ! ! D126 D(29,35,37,38) 13.8998 calculate D2E/DX2 analytically ! ! D127 D(29,35,37,39) -178.3172 calculate D2E/DX2 analytically ! ! D128 D(36,35,37,38) -169.902 calculate D2E/DX2 analytically ! ! D129 D(36,35,37,39) -2.119 calculate D2E/DX2 analytically ! ! D130 D(35,37,39,40) 35.5748 calculate D2E/DX2 analytically ! ! D131 D(35,37,39,41) 155.0851 calculate D2E/DX2 analytically ! ! D132 D(35,37,39,51) -81.1507 calculate D2E/DX2 analytically ! ! D133 D(38,37,39,40) -156.2763 calculate D2E/DX2 analytically ! ! D134 D(38,37,39,41) -36.766 calculate D2E/DX2 analytically ! ! D135 D(38,37,39,51) 86.9982 calculate D2E/DX2 analytically ! ! D136 D(37,39,41,42) 61.774 calculate D2E/DX2 analytically ! ! D137 D(37,39,41,43) 176.9174 calculate D2E/DX2 analytically ! ! D138 D(37,39,41,44) -61.9866 calculate D2E/DX2 analytically ! ! D139 D(40,39,41,42) -179.9448 calculate D2E/DX2 analytically ! ! D140 D(40,39,41,43) -64.8014 calculate D2E/DX2 analytically ! ! D141 D(40,39,41,44) 56.2945 calculate D2E/DX2 analytically ! ! D142 D(51,39,41,42) -58.6804 calculate D2E/DX2 analytically ! ! D143 D(51,39,41,43) 56.4629 calculate D2E/DX2 analytically ! ! D144 D(51,39,41,44) 177.5589 calculate D2E/DX2 analytically ! ! D145 D(37,39,51,52) -93.96 calculate D2E/DX2 analytically ! ! D146 D(37,39,51,152) 84.4658 calculate D2E/DX2 analytically ! ! D147 D(40,39,51,52) 150.8905 calculate D2E/DX2 analytically ! ! D148 D(40,39,51,152) -30.6837 calculate D2E/DX2 analytically ! ! D149 D(41,39,51,52) 29.7717 calculate D2E/DX2 analytically ! ! D150 D(41,39,51,152) -151.8025 calculate D2E/DX2 analytically ! ! D151 D(39,41,44,45) -72.3611 calculate D2E/DX2 analytically ! ! D152 D(39,41,44,49) 109.549 calculate D2E/DX2 analytically ! ! D153 D(42,41,44,45) 164.2103 calculate D2E/DX2 analytically ! ! D154 D(42,41,44,49) -13.8796 calculate D2E/DX2 analytically ! ! D155 D(43,41,44,45) 47.007 calculate D2E/DX2 analytically ! ! D156 D(43,41,44,49) -131.0829 calculate D2E/DX2 analytically ! ! D157 D(41,44,45,46) -178.8478 calculate D2E/DX2 analytically ! ! D158 D(49,44,45,46) -0.4347 calculate D2E/DX2 analytically ! ! D159 D(41,44,49,48) 177.9687 calculate D2E/DX2 analytically ! ! D160 D(41,44,49,50) -3.0269 calculate D2E/DX2 analytically ! ! D161 D(45,44,49,48) -0.3108 calculate D2E/DX2 analytically ! ! D162 D(45,44,49,50) 178.6936 calculate D2E/DX2 analytically ! ! D163 D(44,45,46,47) 178.286 calculate D2E/DX2 analytically ! ! D164 D(44,45,46,48) 1.0589 calculate D2E/DX2 analytically ! ! D165 D(45,46,48,49) -1.2545 calculate D2E/DX2 analytically ! ! D166 D(45,46,48,53) -177.8245 calculate D2E/DX2 analytically ! ! D167 D(47,46,48,49) -178.5524 calculate D2E/DX2 analytically ! ! D168 D(47,46,48,53) 4.8776 calculate D2E/DX2 analytically ! ! D169 D(46,48,49,44) 0.8841 calculate D2E/DX2 analytically ! ! D170 D(46,48,49,50) -178.2065 calculate D2E/DX2 analytically ! ! D171 D(53,48,49,44) 177.4369 calculate D2E/DX2 analytically ! ! D172 D(53,48,49,50) -1.6537 calculate D2E/DX2 analytically ! ! D173 D(46,48,53,58) -59.8056 calculate D2E/DX2 analytically ! ! D174 D(46,48,53,69) -151.8995 calculate D2E/DX2 analytically ! ! D175 D(46,48,53,77) 119.7207 calculate D2E/DX2 analytically ! ! D176 D(46,48,53,85) 29.9063 calculate D2E/DX2 analytically ! ! D177 D(49,48,53,58) 124.4342 calculate D2E/DX2 analytically ! ! D178 D(49,48,53,69) 32.3404 calculate D2E/DX2 analytically ! ! D179 D(49,48,53,77) -56.0395 calculate D2E/DX2 analytically ! ! D180 D(49,48,53,85) -145.8538 calculate D2E/DX2 analytically ! ! D181 D(39,51,152,153) -19.4439 calculate D2E/DX2 analytically ! ! D182 D(39,51,152,154) -163.2254 calculate D2E/DX2 analytically ! ! D183 D(52,51,152,153) 158.9979 calculate D2E/DX2 analytically ! ! D184 D(52,51,152,154) 15.2165 calculate D2E/DX2 analytically ! ! D185 D(12,53,58,59) -87.5198 calculate D2E/DX2 analytically ! ! D186 D(12,53,58,62) 92.4848 calculate D2E/DX2 analytically ! ! D187 D(48,53,58,59) 88.8756 calculate D2E/DX2 analytically ! ! D188 D(48,53,58,62) -91.1198 calculate D2E/DX2 analytically ! ! D189 D(69,53,58,59) -179.3022 calculate D2E/DX2 analytically ! ! D190 D(69,53,58,62) 0.7024 calculate D2E/DX2 analytically ! ! D191 D(85,53,58,59) 0.8764 calculate D2E/DX2 analytically ! ! D192 D(85,53,58,62) -179.119 calculate D2E/DX2 analytically ! ! D193 D(59,58,77,78) -179.2562 calculate D2E/DX2 analytically ! ! D194 D(59,58,77,81) 0.8714 calculate D2E/DX2 analytically ! ! D195 D(62,58,77,78) -0.3118 calculate D2E/DX2 analytically ! ! D196 D(62,58,77,81) 179.8157 calculate D2E/DX2 analytically ! ! D197 D(12,53,69,70) -95.515 calculate D2E/DX2 analytically ! ! D198 D(12,53,69,73) 85.444 calculate D2E/DX2 analytically ! ! D199 D(48,53,69,70) 95.2011 calculate D2E/DX2 analytically ! ! D200 D(48,53,69,73) -83.8398 calculate D2E/DX2 analytically ! ! D201 D(58,53,69,70) -1.1068 calculate D2E/DX2 analytically ! ! D202 D(58,53,69,73) 179.8522 calculate D2E/DX2 analytically ! ! D203 D(77,53,69,70) -179.7632 calculate D2E/DX2 analytically ! ! D204 D(77,53,69,73) 1.1959 calculate D2E/DX2 analytically ! ! D205 D(70,69,85,86) 179.1753 calculate D2E/DX2 analytically ! ! D206 D(70,69,85,89) -1.0454 calculate D2E/DX2 analytically ! ! D207 D(73,69,85,86) 0.2835 calculate D2E/DX2 analytically ! ! D208 D(73,69,85,89) -179.9372 calculate D2E/DX2 analytically ! ! D209 D(12,53,77,78) -92.7314 calculate D2E/DX2 analytically ! ! D210 D(12,53,77,81) 88.3663 calculate D2E/DX2 analytically ! ! D211 D(48,53,77,78) 90.793 calculate D2E/DX2 analytically ! ! D212 D(48,53,77,81) -88.1094 calculate D2E/DX2 analytically ! ! D213 D(69,53,77,78) -0.9434 calculate D2E/DX2 analytically ! ! D214 D(69,53,77,81) -179.8458 calculate D2E/DX2 analytically ! ! D215 D(85,53,77,78) 178.835 calculate D2E/DX2 analytically ! ! D216 D(85,53,77,81) -0.0674 calculate D2E/DX2 analytically ! ! D217 D(12,53,85,86) -85.214 calculate D2E/DX2 analytically ! ! D218 D(12,53,85,89) 94.4248 calculate D2E/DX2 analytically ! ! D219 D(48,53,85,86) 84.1782 calculate D2E/DX2 analytically ! ! D220 D(48,53,85,89) -96.1829 calculate D2E/DX2 analytically ! ! D221 D(58,53,85,86) -179.5672 calculate D2E/DX2 analytically ! ! D222 D(58,53,85,89) 0.0716 calculate D2E/DX2 analytically ! ! D223 D(77,53,85,86) -0.9118 calculate D2E/DX2 analytically ! ! D224 D(77,53,85,89) 178.7271 calculate D2E/DX2 analytically ! ! D225 D(89,54,59,58) 0.4751 calculate D2E/DX2 analytically ! ! D226 D(89,54,59,60) 178.9103 calculate D2E/DX2 analytically ! ! D227 D(125,54,59,58) -178.1508 calculate D2E/DX2 analytically ! ! D228 D(125,54,59,60) 0.2844 calculate D2E/DX2 analytically ! ! D229 D(59,54,89,85) 0.5622 calculate D2E/DX2 analytically ! ! D230 D(59,54,89,88) 179.7608 calculate D2E/DX2 analytically ! ! D231 D(125,54,89,85) 179.2021 calculate D2E/DX2 analytically ! ! D232 D(125,54,89,88) -1.5992 calculate D2E/DX2 analytically ! ! D233 D(70,55,62,58) -0.5806 calculate D2E/DX2 analytically ! ! D234 D(70,55,62,61) 179.6463 calculate D2E/DX2 analytically ! ! D235 D(124,55,62,58) 179.8322 calculate D2E/DX2 analytically ! ! D236 D(124,55,62,61) 0.059 calculate D2E/DX2 analytically ! ! D237 D(62,55,70,69) 0.102 calculate D2E/DX2 analytically ! ! D238 D(62,55,70,71) -179.8761 calculate D2E/DX2 analytically ! ! D239 D(124,55,70,69) 179.6861 calculate D2E/DX2 analytically ! ! D240 D(124,55,70,71) -0.292 calculate D2E/DX2 analytically ! ! D241 D(78,56,73,69) 0.3409 calculate D2E/DX2 analytically ! ! D242 D(78,56,73,72) 179.8901 calculate D2E/DX2 analytically ! ! D243 D(123,56,73,69) -179.7738 calculate D2E/DX2 analytically ! ! D244 D(123,56,73,72) -0.2246 calculate D2E/DX2 analytically ! ! D245 D(73,56,78,77) -0.0894 calculate D2E/DX2 analytically ! ! D246 D(73,56,78,79) 179.5681 calculate D2E/DX2 analytically ! ! D247 D(123,56,78,77) -179.9763 calculate D2E/DX2 analytically ! ! D248 D(123,56,78,79) -0.3188 calculate D2E/DX2 analytically ! ! D249 D(86,57,81,77) -0.2087 calculate D2E/DX2 analytically ! ! D250 D(86,57,81,80) -179.1657 calculate D2E/DX2 analytically ! ! D251 D(122,57,81,77) 178.9721 calculate D2E/DX2 analytically ! ! D252 D(122,57,81,80) 0.0151 calculate D2E/DX2 analytically ! ! D253 D(81,57,86,85) -0.9094 calculate D2E/DX2 analytically ! ! D254 D(81,57,86,87) -179.4126 calculate D2E/DX2 analytically ! ! D255 D(122,57,86,85) 179.8996 calculate D2E/DX2 analytically ! ! D256 D(122,57,86,87) 1.3964 calculate D2E/DX2 analytically ! ! D257 D(53,58,59,54) -1.2782 calculate D2E/DX2 analytically ! ! D258 D(53,58,59,60) -179.8834 calculate D2E/DX2 analytically ! ! D259 D(62,58,59,54) 178.718 calculate D2E/DX2 analytically ! ! D260 D(62,58,59,60) 0.1128 calculate D2E/DX2 analytically ! ! D261 D(53,58,62,55) -0.0501 calculate D2E/DX2 analytically ! ! D262 D(53,58,62,61) 179.748 calculate D2E/DX2 analytically ! ! D263 D(59,58,62,55) 179.9536 calculate D2E/DX2 analytically ! ! D264 D(59,58,62,61) -0.2483 calculate D2E/DX2 analytically ! ! D265 D(54,59,60,61) -178.5626 calculate D2E/DX2 analytically ! ! D266 D(54,59,60,64) 2.4421 calculate D2E/DX2 analytically ! ! D267 D(58,59,60,61) 0.0683 calculate D2E/DX2 analytically ! ! D268 D(58,59,60,64) -178.927 calculate D2E/DX2 analytically ! ! D269 D(59,60,61,62) -0.2117 calculate D2E/DX2 analytically ! ! D270 D(59,60,61,63) 179.1137 calculate D2E/DX2 analytically ! ! D271 D(64,60,61,62) 178.7328 calculate D2E/DX2 analytically ! ! D272 D(64,60,61,63) -1.9418 calculate D2E/DX2 analytically ! ! D273 D(59,60,64,65) 88.7775 calculate D2E/DX2 analytically ! ! D274 D(59,60,64,120) -151.0781 calculate D2E/DX2 analytically ! ! D275 D(59,60,64,121) -32.6044 calculate D2E/DX2 analytically ! ! D276 D(61,60,64,65) -89.9835 calculate D2E/DX2 analytically ! ! D277 D(61,60,64,120) 30.161 calculate D2E/DX2 analytically ! ! D278 D(61,60,64,121) 148.6346 calculate D2E/DX2 analytically ! ! D279 D(60,61,62,55) -179.8998 calculate D2E/DX2 analytically ! ! D280 D(60,61,62,58) 0.2991 calculate D2E/DX2 analytically ! ! D281 D(63,61,62,55) 0.7526 calculate D2E/DX2 analytically ! ! D282 D(63,61,62,58) -179.0486 calculate D2E/DX2 analytically ! ! D283 D(60,61,63,105) 141.8716 calculate D2E/DX2 analytically ! ! D284 D(60,61,63,106) -98.681 calculate D2E/DX2 analytically ! ! D285 D(60,61,63,107) 21.7947 calculate D2E/DX2 analytically ! ! D286 D(62,61,63,105) -38.9194 calculate D2E/DX2 analytically ! ! D287 D(62,61,63,106) 80.528 calculate D2E/DX2 analytically ! ! D288 D(62,61,63,107) -158.9963 calculate D2E/DX2 analytically ! ! D289 D(60,64,65,66) 92.1103 calculate D2E/DX2 analytically ! ! D290 D(60,64,65,116) -147.8328 calculate D2E/DX2 analytically ! ! D291 D(60,64,65,117) -32.0203 calculate D2E/DX2 analytically ! ! D292 D(120,64,65,66) -29.3368 calculate D2E/DX2 analytically ! ! D293 D(120,64,65,116) 90.7201 calculate D2E/DX2 analytically ! ! D294 D(120,64,65,117) -153.4674 calculate D2E/DX2 analytically ! ! D295 D(121,64,65,66) -145.3577 calculate D2E/DX2 analytically ! ! D296 D(121,64,65,116) -25.3008 calculate D2E/DX2 analytically ! ! D297 D(121,64,65,117) 90.5117 calculate D2E/DX2 analytically ! ! D298 D(64,65,66,67) -172.1945 calculate D2E/DX2 analytically ! ! D299 D(64,65,66,68) 9.9446 calculate D2E/DX2 analytically ! ! D300 D(116,65,66,67) 67.1981 calculate D2E/DX2 analytically ! ! D301 D(116,65,66,68) -110.6627 calculate D2E/DX2 analytically ! ! D302 D(117,65,66,67) -46.5782 calculate D2E/DX2 analytically ! ! D303 D(117,65,66,68) 135.5609 calculate D2E/DX2 analytically ! ! D304 D(53,69,70,55) 0.9028 calculate D2E/DX2 analytically ! ! D305 D(53,69,70,71) -179.1166 calculate D2E/DX2 analytically ! ! D306 D(73,69,70,55) -179.8779 calculate D2E/DX2 analytically ! ! D307 D(73,69,70,71) 0.1027 calculate D2E/DX2 analytically ! ! D308 D(53,69,73,56) -1.128 calculate D2E/DX2 analytically ! ! D309 D(53,69,73,72) 179.2638 calculate D2E/DX2 analytically ! ! D310 D(70,69,73,56) 179.6866 calculate D2E/DX2 analytically ! ! D311 D(70,69,73,72) 0.0784 calculate D2E/DX2 analytically ! ! D312 D(55,70,71,72) 179.7302 calculate D2E/DX2 analytically ! ! D313 D(55,70,71,74) -0.215 calculate D2E/DX2 analytically ! ! D314 D(69,70,71,72) -0.2504 calculate D2E/DX2 analytically ! ! D315 D(69,70,71,74) 179.8043 calculate D2E/DX2 analytically ! ! D316 D(70,71,72,73) 0.2799 calculate D2E/DX2 analytically ! ! D317 D(70,71,72,75) -179.3678 calculate D2E/DX2 analytically ! ! D318 D(74,71,72,73) -179.7783 calculate D2E/DX2 analytically ! ! D319 D(74,71,72,75) 0.5739 calculate D2E/DX2 analytically ! ! D320 D(70,71,74,102) -37.2122 calculate D2E/DX2 analytically ! ! D321 D(70,71,74,103) 82.2235 calculate D2E/DX2 analytically ! ! D322 D(70,71,74,104) -156.8369 calculate D2E/DX2 analytically ! ! D323 D(72,71,74,102) 142.8557 calculate D2E/DX2 analytically ! ! D324 D(72,71,74,103) -97.7085 calculate D2E/DX2 analytically ! ! D325 D(72,71,74,104) 23.2311 calculate D2E/DX2 analytically ! ! D326 D(71,72,73,56) -179.8378 calculate D2E/DX2 analytically ! ! D327 D(71,72,73,69) -0.2343 calculate D2E/DX2 analytically ! ! D328 D(75,72,73,56) -0.172 calculate D2E/DX2 analytically ! ! D329 D(75,72,73,69) 179.4315 calculate D2E/DX2 analytically ! ! D330 D(71,72,75,24) -63.8881 calculate D2E/DX2 analytically ! ! D331 D(71,72,75,76) 58.3159 calculate D2E/DX2 analytically ! ! D332 D(71,72,75,127) 179.4141 calculate D2E/DX2 analytically ! ! D333 D(73,72,75,24) 116.5238 calculate D2E/DX2 analytically ! ! D334 D(73,72,75,76) -121.2721 calculate D2E/DX2 analytically ! ! D335 D(73,72,75,127) -0.1739 calculate D2E/DX2 analytically ! ! D336 D(24,75,76,113) 63.8801 calculate D2E/DX2 analytically ! ! D337 D(24,75,76,114) -176.9872 calculate D2E/DX2 analytically ! ! D338 D(24,75,76,115) -57.426 calculate D2E/DX2 analytically ! ! D339 D(72,75,76,113) -61.5404 calculate D2E/DX2 analytically ! ! D340 D(72,75,76,114) 57.5923 calculate D2E/DX2 analytically ! ! D341 D(72,75,76,115) 177.1535 calculate D2E/DX2 analytically ! ! D342 D(127,75,76,113) 176.2385 calculate D2E/DX2 analytically ! ! D343 D(127,75,76,114) -64.6287 calculate D2E/DX2 analytically ! ! D344 D(127,75,76,115) 54.9324 calculate D2E/DX2 analytically ! ! D345 D(53,77,78,56) 0.6157 calculate D2E/DX2 analytically ! ! D346 D(53,77,78,79) -179.0803 calculate D2E/DX2 analytically ! ! D347 D(81,77,78,56) 179.6977 calculate D2E/DX2 analytically ! ! D348 D(81,77,78,79) 0.0018 calculate D2E/DX2 analytically ! ! D349 D(53,77,81,57) 0.5803 calculate D2E/DX2 analytically ! ! D350 D(53,77,81,80) 179.6646 calculate D2E/DX2 analytically ! ! D351 D(78,77,81,57) -178.5053 calculate D2E/DX2 analytically ! ! D352 D(78,77,81,80) 0.579 calculate D2E/DX2 analytically ! ! D353 D(56,78,79,80) 179.6986 calculate D2E/DX2 analytically ! ! D354 D(56,78,79,82) -2.0129 calculate D2E/DX2 analytically ! ! D355 D(77,78,79,80) -0.601 calculate D2E/DX2 analytically ! ! D356 D(77,78,79,82) 177.6875 calculate D2E/DX2 analytically ! ! D357 D(78,79,80,81) 0.8976 calculate D2E/DX2 analytically ! ! D358 D(78,79,80,83) -179.696 calculate D2E/DX2 analytically ! ! D359 D(82,79,80,81) -177.2595 calculate D2E/DX2 analytically ! ! D360 D(82,79,80,83) 2.1469 calculate D2E/DX2 analytically ! ! D361 D(78,79,82,99) -49.0849 calculate D2E/DX2 analytically ! ! D362 D(78,79,82,100) 70.4167 calculate D2E/DX2 analytically ! ! D363 D(78,79,82,101) -168.9555 calculate D2E/DX2 analytically ! ! D364 D(80,79,82,99) 128.7775 calculate D2E/DX2 analytically ! ! D365 D(80,79,82,100) -111.7208 calculate D2E/DX2 analytically ! ! D366 D(80,79,82,101) 8.907 calculate D2E/DX2 analytically ! ! D367 D(79,80,81,57) 178.125 calculate D2E/DX2 analytically ! ! D368 D(79,80,81,77) -0.9584 calculate D2E/DX2 analytically ! ! D369 D(83,80,81,57) -1.3198 calculate D2E/DX2 analytically ! ! D370 D(83,80,81,77) 179.5968 calculate D2E/DX2 analytically ! ! D371 D(79,80,83,34) -64.0054 calculate D2E/DX2 analytically ! ! D372 D(79,80,83,84) 58.9698 calculate D2E/DX2 analytically ! ! D373 D(79,80,83,126) 179.2727 calculate D2E/DX2 analytically ! ! D374 D(81,80,83,34) 115.3025 calculate D2E/DX2 analytically ! ! D375 D(81,80,83,84) -121.7223 calculate D2E/DX2 analytically ! ! D376 D(81,80,83,126) -1.4194 calculate D2E/DX2 analytically ! ! D377 D(34,83,84,110) 66.0578 calculate D2E/DX2 analytically ! ! D378 D(34,83,84,111) -173.9081 calculate D2E/DX2 analytically ! ! D379 D(34,83,84,112) -54.3864 calculate D2E/DX2 analytically ! ! D380 D(80,83,84,110) -60.6501 calculate D2E/DX2 analytically ! ! D381 D(80,83,84,111) 59.384 calculate D2E/DX2 analytically ! ! D382 D(80,83,84,112) 178.9057 calculate D2E/DX2 analytically ! ! D383 D(126,83,84,110) 178.083 calculate D2E/DX2 analytically ! ! D384 D(126,83,84,111) -61.8829 calculate D2E/DX2 analytically ! ! D385 D(126,83,84,112) 57.6388 calculate D2E/DX2 analytically ! ! D386 D(53,85,86,57) 1.5075 calculate D2E/DX2 analytically ! ! D387 D(53,85,86,87) -179.809 calculate D2E/DX2 analytically ! ! D388 D(89,85,86,57) -178.1938 calculate D2E/DX2 analytically ! ! D389 D(89,85,86,87) 0.4897 calculate D2E/DX2 analytically ! ! D390 D(53,85,89,54) -0.7331 calculate D2E/DX2 analytically ! ! D391 D(53,85,89,88) 179.9773 calculate D2E/DX2 analytically ! ! D392 D(86,85,89,54) 178.9656 calculate D2E/DX2 analytically ! ! D393 D(86,85,89,88) -0.324 calculate D2E/DX2 analytically ! ! D394 D(57,86,87,88) 178.2169 calculate D2E/DX2 analytically ! ! D395 D(57,86,87,90) -1.9581 calculate D2E/DX2 analytically ! ! D396 D(85,86,87,88) -0.4807 calculate D2E/DX2 analytically ! ! D397 D(85,86,87,90) 179.3444 calculate D2E/DX2 analytically ! ! D398 D(86,87,88,89) 0.2624 calculate D2E/DX2 analytically ! ! D399 D(86,87,88,91) 179.2034 calculate D2E/DX2 analytically ! ! D400 D(90,87,88,89) -179.5541 calculate D2E/DX2 analytically ! ! D401 D(90,87,88,91) -0.6132 calculate D2E/DX2 analytically ! ! D402 D(86,87,90,96) -62.1481 calculate D2E/DX2 analytically ! ! D403 D(86,87,90,97) 57.9532 calculate D2E/DX2 analytically ! ! D404 D(86,87,90,98) 178.0925 calculate D2E/DX2 analytically ! ! D405 D(88,87,90,96) 117.6378 calculate D2E/DX2 analytically ! ! D406 D(88,87,90,97) -122.2609 calculate D2E/DX2 analytically ! ! D407 D(88,87,90,98) -2.1216 calculate D2E/DX2 analytically ! ! D408 D(87,88,89,54) -179.2602 calculate D2E/DX2 analytically ! ! D409 D(87,88,89,85) 0.0304 calculate D2E/DX2 analytically ! ! D410 D(91,88,89,54) 1.7113 calculate D2E/DX2 analytically ! ! D411 D(91,88,89,85) -178.9981 calculate D2E/DX2 analytically ! ! D412 D(87,88,91,92) -105.9281 calculate D2E/DX2 analytically ! ! D413 D(87,88,91,118) 17.4659 calculate D2E/DX2 analytically ! ! D414 D(87,88,91,119) 134.689 calculate D2E/DX2 analytically ! ! D415 D(89,88,91,92) 72.8446 calculate D2E/DX2 analytically ! ! D416 D(89,88,91,118) -163.7615 calculate D2E/DX2 analytically ! ! D417 D(89,88,91,119) -46.5383 calculate D2E/DX2 analytically ! ! D418 D(88,91,92,93) -126.4369 calculate D2E/DX2 analytically ! ! D419 D(88,91,92,108) -8.6269 calculate D2E/DX2 analytically ! ! D420 D(88,91,92,109) 109.4912 calculate D2E/DX2 analytically ! ! D421 D(118,91,92,93) 110.3942 calculate D2E/DX2 analytically ! ! D422 D(118,91,92,108) -131.7958 calculate D2E/DX2 analytically ! ! D423 D(118,91,92,109) -13.6778 calculate D2E/DX2 analytically ! ! D424 D(119,91,92,93) -5.5412 calculate D2E/DX2 analytically ! ! D425 D(119,91,92,108) 112.2688 calculate D2E/DX2 analytically ! ! D426 D(119,91,92,109) -129.6132 calculate D2E/DX2 analytically ! ! D427 D(91,92,93,94) 36.2597 calculate D2E/DX2 analytically ! ! D428 D(91,92,93,95) -145.7012 calculate D2E/DX2 analytically ! ! D429 D(108,92,93,94) -84.2255 calculate D2E/DX2 analytically ! ! D430 D(108,92,93,95) 93.8136 calculate D2E/DX2 analytically ! ! D431 D(109,92,93,94) 161.265 calculate D2E/DX2 analytically ! ! D432 D(109,92,93,95) -20.696 calculate D2E/DX2 analytically ! ! D433 D(1,128,130,131) -34.7615 calculate D2E/DX2 analytically ! ! D434 D(1,128,130,132) 84.0795 calculate D2E/DX2 analytically ! ! D435 D(1,128,130,133) -157.2155 calculate D2E/DX2 analytically ! ! D436 D(129,128,130,131) 146.0117 calculate D2E/DX2 analytically ! ! D437 D(129,128,130,132) -95.1473 calculate D2E/DX2 analytically ! ! D438 D(129,128,130,133) 23.5577 calculate D2E/DX2 analytically ! ! D439 D(17,137,139,140) -143.7511 calculate D2E/DX2 analytically ! ! D440 D(17,137,139,141) -21.8678 calculate D2E/DX2 analytically ! ! D441 D(17,137,139,142) 98.8855 calculate D2E/DX2 analytically ! ! D442 D(138,137,139,140) 36.0367 calculate D2E/DX2 analytically ! ! D443 D(138,137,139,141) 157.92 calculate D2E/DX2 analytically ! ! D444 D(138,137,139,142) -81.3267 calculate D2E/DX2 analytically ! ! D445 D(27,146,148,149) -84.9244 calculate D2E/DX2 analytically ! ! D446 D(27,146,148,150) 35.3782 calculate D2E/DX2 analytically ! ! D447 D(27,146,148,151) 156.3649 calculate D2E/DX2 analytically ! ! D448 D(147,146,148,149) 93.9769 calculate D2E/DX2 analytically ! ! D449 D(147,146,148,150) -145.7205 calculate D2E/DX2 analytically ! ! D450 D(147,146,148,151) -24.7338 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 08:09:03 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.1 (Enter /soft/g16.a03/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C58H67FeN15O11S2 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 21.449283 6.379143 18.197102 2 1 0 21.884428 5.447419 18.191686 3 6 0 21.304042 6.941850 19.542648 4 1 0 20.238214 7.046464 19.769755 5 6 0 21.955761 5.982304 20.585528 6 1 0 23.047356 6.050308 20.483910 7 1 0 21.693945 6.357008 21.579263 8 6 0 21.518534 4.563997 20.389909 9 7 0 22.016275 3.830809 19.322264 10 6 0 21.339314 2.690098 19.368361 11 1 0 21.496464 1.874010 18.679910 12 7 0 20.437987 2.612803 20.396316 13 6 0 20.559453 3.817502 21.043518 14 1 0 19.962195 4.062081 21.907449 15 6 0 21.902382 8.346520 19.696754 16 8 0 21.648125 9.047871 20.668942 17 7 0 13.094859 3.036185 26.327180 18 1 0 13.586286 2.940061 27.209396 19 6 0 13.924281 2.842120 25.138885 20 1 0 14.227957 3.807709 24.721941 21 6 0 15.165467 2.009198 25.515062 22 1 0 14.849581 1.056610 25.953364 23 1 0 15.743291 1.778572 24.616092 24 16 0 16.291662 2.810146 26.721297 25 6 0 13.195341 2.110453 23.994544 26 8 0 13.507098 2.374680 22.830324 27 7 0 12.176855 3.577700 20.065347 28 1 0 12.914833 4.236823 20.273238 29 6 0 12.322949 2.753772 18.879251 30 1 0 11.489118 2.944732 18.195700 31 6 0 13.667546 3.027216 18.181112 32 1 0 14.490342 2.727166 18.836927 33 1 0 13.712172 2.419867 17.273471 34 16 0 13.895771 4.810690 17.777000 35 6 0 12.251752 1.243024 19.183728 36 8 0 11.758709 0.467597 18.355716 37 7 0 12.819963 0.844868 20.344464 38 1 0 13.072644 1.529191 21.059386 39 6 0 12.847752 -0.568616 20.725204 40 1 0 12.980430 -1.142588 19.804232 41 6 0 14.002692 -0.895048 21.688687 42 1 0 13.877708 -0.326075 22.613195 43 1 0 13.900089 -1.955938 21.952940 44 6 0 15.362889 -0.648500 21.112957 45 7 0 15.905041 -1.468711 20.140303 46 6 0 17.098615 -0.949888 19.916110 47 1 0 17.814196 -1.363916 19.221417 48 7 0 17.399687 0.154574 20.695279 49 6 0 16.273805 0.341747 21.445927 50 1 0 16.176740 1.154813 22.146767 51 6 0 11.465827 -0.891039 21.329712 52 8 0 11.220011 -0.843729 22.539897 53 26 0 19.018201 1.253103 20.646315 54 6 0 20.753477 -1.046685 18.813969 55 6 0 20.301603 0.029484 23.509640 56 6 0 17.260568 3.626639 22.440418 57 6 0 17.696984 2.536015 17.748493 58 7 0 20.261278 -0.182544 21.067072 59 6 0 20.906950 -1.044326 20.190005 60 6 0 21.756380 -1.983801 20.910297 61 6 0 21.615986 -1.680806 22.239993 62 6 0 20.691830 -0.562418 22.321888 63 6 0 22.260083 -2.358080 23.410153 64 6 0 22.612966 -3.036884 20.270656 65 6 0 24.044911 -2.559117 19.899351 66 6 0 25.120631 -2.797226 20.985556 67 8 0 26.245613 -2.278679 20.759190 68 8 0 24.853117 -3.507174 21.993777 69 7 0 18.813816 1.743027 22.609142 70 6 0 19.426173 1.106173 23.648992 71 6 0 19.050146 1.692785 24.915971 72 6 0 18.184494 2.722590 24.619318 73 6 0 18.046740 2.735559 23.168232 74 6 0 19.544775 1.222794 26.253646 75 6 0 17.498952 3.675278 25.554271 76 6 0 18.450938 4.498361 26.434624 77 7 0 17.731040 2.811772 20.178608 78 6 0 17.115137 3.659654 21.055456 79 6 0 16.274316 4.606258 20.352683 80 6 0 16.407922 4.316638 19.012940 81 6 0 17.317672 3.177689 18.936657 82 6 0 15.422203 5.640613 21.030835 83 6 0 15.772892 4.978065 17.823876 84 6 0 16.084101 6.477144 17.682878 85 7 0 19.176550 0.805978 18.664481 86 6 0 18.539842 1.447010 17.621644 87 6 0 18.905028 0.832541 16.353213 88 6 0 19.778116 -0.179686 16.643934 89 6 0 19.927663 -0.169931 18.099677 90 6 0 18.389336 1.263824 15.012633 91 6 0 20.465906 -1.157698 15.740623 92 6 0 19.881675 -2.598678 15.805939 93 6 0 20.974436 -3.694192 16.102968 94 8 0 21.889494 -3.349305 16.896398 95 8 0 20.771754 -4.791703 15.537176 96 1 0 17.299693 1.145818 14.938124 97 1 0 18.613435 2.319318 14.804824 98 1 0 18.838064 0.667801 14.212431 99 1 0 14.825271 5.186457 21.833359 100 1 0 16.027290 6.436238 21.487204 101 1 0 14.731079 6.111732 20.327922 102 1 0 19.640404 0.131531 26.280571 103 1 0 20.535288 1.636162 26.491404 104 1 0 18.857598 1.508955 27.054287 105 1 0 22.548320 -1.635309 24.184126 106 1 0 21.574570 -3.079328 23.880658 107 1 0 23.162872 -2.892504 23.088563 108 1 0 19.156038 -2.676434 16.626981 109 1 0 19.343617 -2.853737 14.887528 110 1 0 15.731314 7.047310 18.546870 111 1 0 17.165060 6.631873 17.594220 112 1 0 15.604757 6.886516 16.785455 113 1 0 19.052646 3.860930 27.088536 114 1 0 19.136569 5.060779 25.791786 115 1 0 17.895635 5.209057 27.057595 116 1 0 24.365383 -3.099140 18.999460 117 1 0 24.053841 -1.497616 19.627235 118 1 0 20.429915 -0.788185 14.708529 119 1 0 21.521926 -1.232803 16.022122 120 1 0 22.723360 -3.882570 20.955780 121 1 0 22.133603 -3.402691 19.355117 122 1 0 17.280450 2.919445 16.823569 123 1 0 16.700866 4.371116 22.995427 124 1 0 20.726356 -0.384941 24.416740 125 1 0 21.296043 -1.797619 18.236827 126 1 0 16.122364 4.486694 16.913687 127 1 0 16.887558 4.376793 24.981943 128 6 0 20.461236 6.585621 17.266926 129 8 0 19.631435 7.487631 17.361443 130 6 0 20.462392 5.593512 16.112812 131 1 0 21.474018 5.283867 15.831207 132 1 0 19.916399 4.692198 16.418939 133 1 0 19.954325 6.037412 15.253882 134 7 0 22.790287 8.711362 18.724255 135 1 0 22.811256 8.177230 17.867081 136 1 0 23.109254 9.669346 18.719951 137 6 0 12.045279 3.925833 26.306674 138 8 0 11.595295 4.391208 25.269135 139 6 0 11.477327 4.288103 27.672903 140 1 0 10.395234 4.408459 27.583326 141 1 0 11.699868 3.540793 28.441487 142 1 0 11.895957 5.249743 27.992988 143 7 0 12.332836 1.143636 24.360535 144 1 0 11.918282 0.504327 23.673012 145 1 0 12.112755 1.020974 25.337808 146 6 0 10.972753 3.687339 20.706077 147 8 0 10.009221 2.992904 20.392951 148 6 0 10.928372 4.702024 21.836200 149 1 0 11.289923 4.256422 22.768768 150 1 0 11.545815 5.582680 21.625810 151 1 0 9.891565 5.012470 21.983117 152 7 0 10.524121 -1.202486 20.399610 153 1 0 10.718574 -0.900431 19.443800 154 1 0 9.562189 -1.161475 20.714441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0243359 0.0160329 0.0153256 Leave Link 202 at Tue Apr 1 08:09:03 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.1 (Enter /soft/g16.a03/g16/l301.exe) Basis read from chk: "complex.chk" (5D, 7F) Pseudo-potential data read from chk file. 1389 basis functions, 2799 primitive gaussians, 1481 cartesian basis functions 329 alpha electrons 329 beta electrons nuclear repulsion energy 18656.4072119935 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 154 NActive= 154 NUniq= 154 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. No density basis found on file 20724. Leave Link 301 at Tue Apr 1 08:09:03 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74623 LenP2D= 215278. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1389 RedAO= T EigKep= 2.28D-04 NBF= 1389 NBsUse= 1389 1.00D-06 EigRej= -1.00D+00 NBFU= 1389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1303 1281 1289 1297 1303 MxSgAt= 154 MxSgA2= 154. Leave Link 302 at Tue Apr 1 08:09:06 2025, MaxMem= 4026531840 cpu: 61.5 elap: 3.5 (Enter /soft/g16.a03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 1 08:09:07 2025, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /soft/g16.a03/g16/l401.exe) Initial guess from the checkpoint file: "complex.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Apr 1 08:09:09 2025, MaxMem= 4026531840 cpu: 39.5 elap: 2.2 (Enter /soft/g16.a03/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4022105493 LenY= 4019910651 Requested convergence on RMS density matrix=1.00D-08 within 60 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4819.80105638698 DIIS: error= 2.10D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4819.80105638698 IErMin= 1 ErrMin= 2.10D-08 ErrMax= 2.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-13 BMatP= 4.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=8.28D-09 MaxDP=2.61D-06 OVMax= 8.86D-06 Cycle 2 Pass 1 IDiag 1: RMSU= 8.28D-09 CP: 1.00D+00 E= -4819.80105638689 Delta-E= 0.000000000087 Rises=F Damp=F DIIS: error= 4.47D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4819.80105638698 IErMin= 1 ErrMin= 2.10D-08 ErrMax= 4.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 4.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.946D+00 0.536D-01 Coeff: 0.946D+00 0.536D-01 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=9.87D-09 MaxDP=3.04D-06 DE= 8.73D-11 OVMax= 1.10D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.86D-09 CP: 1.00D+00 -1.71D-01 E= -4819.80105638626 Delta-E= 0.000000000626 Rises=F Damp=F DIIS: error= 9.54D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -4819.80105638698 IErMin= 1 ErrMin= 2.10D-08 ErrMax= 9.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-12 BMatP= 4.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.722D+00 0.763D-01 0.202D+00 Coeff: 0.722D+00 0.763D-01 0.202D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=2.67D-09 MaxDP=4.81D-07 DE= 6.26D-10 OVMax= 3.04D-06 SCF Done: E(RB3LYP) = -4819.80105639 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0168 KE= 4.740364758793D+03 PE=-4.868099868001D+04 EE= 2.046442565284D+04 Leave Link 502 at Tue Apr 1 08:10:19 2025, MaxMem= 4026531840 cpu: 1252.4 elap: 69.8 (Enter /soft/g16.a03/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 1 08:10:19 2025, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /soft/g16.a03/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1389 NBasis= 1389 NAE= 329 NBE= 329 NFC= 0 NFV= 0 NROrb= 1389 NOA= 329 NOB= 329 NVA= 1060 NVB= 1060 **** Warning!!: The smallest alpha delta epsilon is 0.16176137D-01 Leave Link 801 at Tue Apr 1 08:10:19 2025, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /soft/g16.a03/g16/l1101.exe) Using compressed storage, NAtomX= 154. Will process 155 centers per pass. PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74623 LenP2D= 215278. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 2 by ecpmxn. Leave Link 1101 at Tue Apr 1 08:10:27 2025, MaxMem= 4026531840 cpu: 110.6 elap: 8.1 (Enter /soft/g16.a03/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Apr 1 08:10:27 2025, MaxMem= 4026531840 cpu: 2.1 elap: 0.2 (Enter /soft/g16.a03/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 154. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 4026520000. G2DrvN: will do 52 centers at a time, making 3 passes. G2DrvN: IPasSy=1 do centers 0 through 51. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 G2DrvN: IPasSy=1 do centers 52 through 103. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. G2DrvN: IPasSy=1 do centers 104 through 154. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Tue Apr 1 08:45:35 2025, MaxMem= 4026531840 cpu: 37936.1 elap: 2108.1 (Enter /soft/g16.a03/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 48665 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 465 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 465 vectors produced by pass 0 Test12= 3.49D-13 1.00D-09 XBig12= 8.77D+04 2.88D+02. AX will form 72 AO Fock derivatives at one time. 465 vectors produced by pass 1 Test12= 3.49D-13 1.00D-09 XBig12= 2.00D+05 6.64D+01. 465 vectors produced by pass 2 Test12= 3.49D-13 1.00D-09 XBig12= 3.36D+03 7.28D+00. 462 vectors produced by pass 3 Test12= 3.49D-13 1.00D-09 XBig12= 2.28D+01 3.88D-01. 462 vectors produced by pass 4 Test12= 3.49D-13 1.00D-09 XBig12= 5.54D-02 2.71D-02. 388 vectors produced by pass 5 Test12= 3.49D-13 1.00D-09 XBig12= 7.28D-05 7.07D-04. 62 vectors produced by pass 6 Test12= 3.49D-13 1.00D-09 XBig12= 7.15D-08 1.11D-05. 3 vectors produced by pass 7 Test12= 3.49D-13 1.00D-09 XBig12= 6.49D-11 2.90D-07. 3 vectors produced by pass 8 Test12= 3.49D-13 1.00D-09 XBig12= 6.27D-14 9.55D-09. 1 vectors produced by pass 9 Test12= 3.49D-13 1.00D-09 XBig12= 2.81D-15 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.56D-13 Solved reduced A of dimension 2776 with 465 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 1256.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Tue Apr 1 10:40:05 2025, MaxMem= 4026531840 cpu: 123603.9 elap: 6869.8 (Enter /soft/g16.a03/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.75568 -88.73406 -19.03051 -19.01347 -19.00661 Alpha occ. eigenvalues -- -18.99328 -18.98838 -18.98801 -18.98460 -18.90830 Alpha occ. eigenvalues -- -18.90140 -18.89937 -18.89246 -14.27206 -14.24011 Alpha occ. eigenvalues -- -14.23228 -14.22885 -14.22835 -14.22678 -14.21665 Alpha occ. eigenvalues -- -14.20747 -14.19979 -14.19563 -14.19401 -14.18765 Alpha occ. eigenvalues -- -14.18466 -14.15291 -14.14603 -10.20450 -10.18740 Alpha occ. eigenvalues -- -10.17327 -10.16342 -10.16280 -10.15978 -10.15861 Alpha occ. eigenvalues -- -10.13767 -10.12155 -10.11810 -10.11364 -10.10881 Alpha occ. eigenvalues -- -10.10310 -10.10164 -10.09506 -10.09305 -10.08648 Alpha occ. eigenvalues -- -10.08356 -10.08027 -10.07971 -10.07876 -10.07797 Alpha occ. eigenvalues -- -10.07711 -10.07623 -10.07506 -10.07355 -10.07176 Alpha occ. eigenvalues -- -10.06576 -10.06518 -10.06368 -10.06337 -10.06294 Alpha occ. eigenvalues -- -10.06242 -10.06158 -10.06152 -10.06072 -10.05960 Alpha occ. eigenvalues -- -10.05946 -10.05691 -10.05516 -10.05515 -10.05302 Alpha occ. eigenvalues -- -10.05199 -10.05173 -10.04645 -10.04567 -10.04397 Alpha occ. eigenvalues -- -10.04303 -10.03843 -10.03818 -10.03423 -10.03380 Alpha occ. eigenvalues -- -10.03344 -10.02323 -10.01702 -10.00547 -10.00256 Alpha occ. eigenvalues -- -9.99233 -7.83092 -7.80934 -5.79523 -5.79169 Alpha occ. eigenvalues -- -5.78498 -5.77367 -5.77013 -5.76334 -3.45291 Alpha occ. eigenvalues -- -2.08321 -2.08303 -2.06264 -0.95244 -0.92977 Alpha occ. eigenvalues -- -0.92285 -0.91361 -0.90847 -0.90627 -0.90242 Alpha occ. eigenvalues -- -0.84319 -0.83273 -0.83242 -0.82780 -0.82585 Alpha occ. eigenvalues -- -0.82532 -0.82022 -0.81684 -0.81000 -0.80695 Alpha occ. eigenvalues -- -0.79906 -0.79715 -0.79612 -0.78410 -0.77421 Alpha occ. eigenvalues -- -0.74260 -0.74114 -0.72453 -0.70517 -0.69348 Alpha occ. eigenvalues -- -0.68666 -0.68451 -0.68311 -0.67142 -0.66311 Alpha occ. eigenvalues -- -0.66201 -0.65770 -0.65465 -0.65061 -0.64928 Alpha occ. eigenvalues -- -0.64730 -0.64308 -0.63613 -0.61489 -0.60870 Alpha occ. eigenvalues -- -0.60771 -0.60563 -0.60224 -0.59092 -0.58599 Alpha occ. eigenvalues -- -0.58246 -0.57803 -0.57005 -0.56873 -0.55601 Alpha occ. eigenvalues -- -0.55224 -0.53820 -0.53623 -0.52076 -0.51660 Alpha occ. eigenvalues -- -0.51438 -0.50997 -0.50875 -0.50493 -0.49136 Alpha occ. eigenvalues -- -0.48271 -0.47796 -0.47619 -0.47207 -0.46547 Alpha occ. eigenvalues -- -0.46459 -0.46291 -0.45300 -0.44939 -0.44445 Alpha occ. eigenvalues -- -0.43796 -0.43404 -0.42361 -0.42112 -0.41888 Alpha occ. eigenvalues -- -0.41288 -0.41235 -0.41130 -0.40849 -0.40644 Alpha occ. eigenvalues -- -0.40351 -0.39966 -0.39702 -0.39337 -0.38855 Alpha occ. eigenvalues -- -0.38010 -0.37576 -0.37446 -0.37292 -0.36976 Alpha occ. eigenvalues -- -0.36967 -0.36862 -0.35895 -0.35673 -0.35366 Alpha occ. eigenvalues -- -0.35222 -0.34885 -0.34770 -0.34441 -0.34424 Alpha occ. eigenvalues -- -0.33980 -0.33744 -0.33603 -0.33173 -0.32900 Alpha occ. eigenvalues -- -0.32344 -0.31959 -0.31769 -0.31678 -0.31490 Alpha occ. eigenvalues -- -0.31412 -0.31265 -0.31195 -0.31128 -0.30882 Alpha occ. eigenvalues -- -0.30756 -0.30693 -0.30540 -0.30336 -0.30166 Alpha occ. eigenvalues -- -0.29982 -0.29797 -0.29539 -0.29447 -0.29309 Alpha occ. eigenvalues -- -0.29210 -0.29002 -0.28938 -0.28753 -0.28566 Alpha occ. eigenvalues -- -0.28432 -0.28313 -0.28110 -0.27869 -0.27816 Alpha occ. eigenvalues -- -0.27489 -0.27450 -0.27219 -0.27140 -0.27031 Alpha occ. eigenvalues -- -0.26908 -0.26673 -0.26542 -0.26325 -0.26257 Alpha occ. eigenvalues -- -0.26031 -0.25821 -0.25720 -0.25629 -0.25454 Alpha occ. eigenvalues -- -0.25327 -0.25278 -0.25249 -0.24851 -0.24752 Alpha occ. eigenvalues -- -0.24745 -0.24517 -0.24414 -0.24217 -0.23994 Alpha occ. eigenvalues -- -0.23929 -0.23820 -0.23746 -0.23417 -0.23236 Alpha occ. eigenvalues -- -0.22912 -0.22770 -0.22615 -0.22410 -0.22310 Alpha occ. eigenvalues -- -0.22158 -0.22044 -0.21775 -0.21650 -0.21558 Alpha occ. eigenvalues -- -0.21198 -0.20635 -0.20232 -0.19760 -0.19439 Alpha occ. eigenvalues -- -0.19307 -0.18970 -0.18793 -0.18780 -0.18363 Alpha occ. eigenvalues -- -0.18061 -0.17389 -0.17298 -0.16983 -0.16860 Alpha occ. eigenvalues -- -0.16531 -0.16318 -0.16226 -0.15804 -0.15703 Alpha occ. eigenvalues -- -0.15470 -0.15391 -0.15086 -0.14952 -0.14708 Alpha occ. eigenvalues -- -0.14118 -0.13712 -0.13628 -0.13372 -0.13033 Alpha occ. eigenvalues -- -0.12889 -0.12738 -0.12276 -0.12241 -0.11903 Alpha occ. eigenvalues -- -0.11254 -0.11003 -0.10871 -0.10652 -0.10011 Alpha occ. eigenvalues -- -0.09873 -0.09484 -0.08523 -0.07778 -0.05972 Alpha occ. eigenvalues -- -0.05667 -0.05562 -0.05530 -0.05274 -0.05176 Alpha occ. eigenvalues -- -0.04557 -0.03840 -0.03023 -0.02899 Alpha virt. eigenvalues -- -0.01281 0.05530 0.05906 0.10136 0.10781 Alpha virt. eigenvalues -- 0.11356 0.12427 0.12486 0.12590 0.13058 Alpha virt. eigenvalues -- 0.13915 0.13956 0.14477 0.14607 0.14966 Alpha virt. eigenvalues -- 0.15087 0.16870 0.17058 0.17379 0.17595 Alpha virt. eigenvalues -- 0.17754 0.18559 0.19420 0.19597 0.19827 Alpha virt. eigenvalues -- 0.19913 0.20334 0.20587 0.20768 0.20914 Alpha virt. eigenvalues -- 0.21110 0.21347 0.21500 0.21751 0.22012 Alpha virt. eigenvalues -- 0.22144 0.22447 0.22802 0.22913 0.23388 Alpha virt. eigenvalues -- 0.23445 0.23732 0.23942 0.24287 0.24480 Alpha virt. eigenvalues -- 0.24644 0.24856 0.25198 0.25250 0.25576 Alpha virt. eigenvalues -- 0.25597 0.25705 0.25942 0.26044 0.26208 Alpha virt. eigenvalues -- 0.26262 0.26370 0.26514 0.26733 0.27094 Alpha virt. eigenvalues -- 0.27145 0.27217 0.27481 0.27666 0.27715 Alpha virt. eigenvalues -- 0.27785 0.27865 0.28046 0.28305 0.28559 Alpha virt. eigenvalues -- 0.28755 0.28873 0.29044 0.29252 0.29397 Alpha virt. eigenvalues -- 0.29635 0.29917 0.30119 0.30395 0.30520 Alpha virt. eigenvalues -- 0.30894 0.30992 0.31104 0.31206 0.31314 Alpha virt. eigenvalues -- 0.31679 0.31824 0.32051 0.32248 0.32425 Alpha virt. eigenvalues -- 0.32537 0.32593 0.32733 0.32883 0.32920 Alpha virt. eigenvalues -- 0.33282 0.33576 0.33625 0.33933 0.34120 Alpha virt. eigenvalues -- 0.34175 0.34523 0.34845 0.35138 0.35264 Alpha virt. eigenvalues -- 0.35335 0.35364 0.35932 0.36043 0.36343 Alpha virt. eigenvalues -- 0.36492 0.36694 0.37042 0.37274 0.37376 Alpha virt. eigenvalues -- 0.37473 0.37630 0.37882 0.38091 0.38252 Alpha virt. eigenvalues -- 0.38649 0.38849 0.39051 0.39099 0.39307 Alpha virt. eigenvalues -- 0.39556 0.39698 0.40289 0.40595 0.40745 Alpha virt. eigenvalues -- 0.41001 0.41308 0.41414 0.41597 0.42060 Alpha virt. eigenvalues -- 0.42140 0.42310 0.42595 0.42827 0.43182 Alpha virt. eigenvalues -- 0.43618 0.43727 0.44022 0.44447 0.44624 Alpha virt. eigenvalues -- 0.44764 0.45333 0.45585 0.45977 0.46113 Alpha virt. eigenvalues -- 0.46404 0.46576 0.47173 0.47382 0.47739 Alpha virt. eigenvalues -- 0.47999 0.48358 0.48595 0.48706 0.49213 Alpha virt. eigenvalues -- 0.49284 0.49425 0.50104 0.50163 0.50322 Alpha virt. eigenvalues -- 0.50482 0.50771 0.50996 0.51341 0.51557 Alpha virt. eigenvalues -- 0.51859 0.52267 0.52920 0.53133 0.53303 Alpha virt. eigenvalues -- 0.53719 0.54089 0.54319 0.54733 0.55211 Alpha virt. eigenvalues -- 0.55373 0.55634 0.55804 0.56289 0.56521 Alpha virt. eigenvalues -- 0.57145 0.57320 0.57897 0.58189 0.58540 Alpha virt. eigenvalues -- 0.58999 0.59433 0.59999 0.60224 0.60710 Alpha virt. eigenvalues -- 0.60772 0.60933 0.61181 0.61335 0.61424 Alpha virt. eigenvalues -- 0.61939 0.62027 0.62290 0.62554 0.62920 Alpha virt. eigenvalues -- 0.63006 0.63120 0.63437 0.63690 0.63970 Alpha virt. eigenvalues -- 0.64398 0.64640 0.65034 0.65165 0.65373 Alpha virt. eigenvalues -- 0.65581 0.65667 0.65875 0.66184 0.66597 Alpha virt. eigenvalues -- 0.66763 0.66857 0.67021 0.67154 0.67447 Alpha virt. eigenvalues -- 0.67751 0.67768 0.67978 0.68004 0.68102 Alpha virt. eigenvalues -- 0.68217 0.68787 0.68858 0.69618 0.69696 Alpha virt. eigenvalues -- 0.69788 0.70127 0.70453 0.70620 0.70968 Alpha virt. eigenvalues -- 0.71271 0.71606 0.71768 0.71856 0.72262 Alpha virt. eigenvalues -- 0.72309 0.72420 0.72833 0.72937 0.73130 Alpha virt. eigenvalues -- 0.73364 0.73666 0.73965 0.74046 0.74427 Alpha virt. eigenvalues -- 0.74535 0.74704 0.75057 0.75382 0.75542 Alpha virt. eigenvalues -- 0.75725 0.75996 0.76159 0.76713 0.76949 Alpha virt. eigenvalues -- 0.77093 0.77295 0.77497 0.77812 0.78028 Alpha virt. eigenvalues -- 0.78285 0.78381 0.78495 0.78656 0.78847 Alpha virt. eigenvalues -- 0.79096 0.79192 0.79310 0.79503 0.79666 Alpha virt. eigenvalues -- 0.79915 0.80028 0.80115 0.80234 0.80698 Alpha virt. eigenvalues -- 0.80791 0.80927 0.81300 0.81405 0.81644 Alpha virt. eigenvalues -- 0.81806 0.81859 0.81994 0.82306 0.82358 Alpha virt. eigenvalues -- 0.82471 0.82630 0.82821 0.83400 0.83623 Alpha virt. eigenvalues -- 0.83681 0.83816 0.84118 0.84197 0.84297 Alpha virt. eigenvalues -- 0.84509 0.84933 0.84960 0.85315 0.85514 Alpha virt. eigenvalues -- 0.85721 0.85950 0.86257 0.86497 0.86572 Alpha virt. eigenvalues -- 0.86768 0.86966 0.87138 0.87474 0.87760 Alpha virt. eigenvalues -- 0.87962 0.88052 0.88251 0.88667 0.88734 Alpha virt. eigenvalues -- 0.89056 0.89518 0.89997 0.90294 0.90471 Alpha virt. eigenvalues -- 0.90685 0.90914 0.91045 0.91268 0.91570 Alpha virt. eigenvalues -- 0.91647 0.92142 0.92274 0.92454 0.92906 Alpha virt. eigenvalues -- 0.93018 0.93164 0.93563 0.93670 0.93970 Alpha virt. eigenvalues -- 0.94058 0.94266 0.94425 0.94562 0.94765 Alpha virt. eigenvalues -- 0.95055 0.95208 0.95418 0.95675 0.95864 Alpha virt. eigenvalues -- 0.95947 0.96284 0.96474 0.96636 0.96914 Alpha virt. eigenvalues -- 0.97004 0.97332 0.97524 0.97594 0.97658 Alpha virt. eigenvalues -- 0.97812 0.98081 0.98319 0.98450 0.98692 Alpha virt. eigenvalues -- 0.98731 0.98980 0.99074 0.99241 0.99317 Alpha virt. eigenvalues -- 0.99532 0.99720 0.99878 1.00016 1.00072 Alpha virt. eigenvalues -- 1.00556 1.00857 1.01012 1.01136 1.01284 Alpha virt. eigenvalues -- 1.01518 1.01667 1.01822 1.01888 1.01996 Alpha virt. eigenvalues -- 1.02156 1.02449 1.02678 1.02710 1.02801 Alpha virt. eigenvalues -- 1.02971 1.03121 1.03362 1.03542 1.03796 Alpha virt. eigenvalues -- 1.04045 1.04276 1.04424 1.04453 1.04617 Alpha virt. eigenvalues -- 1.04743 1.04793 1.05097 1.05410 1.05557 Alpha virt. eigenvalues -- 1.05733 1.05878 1.06142 1.06315 1.06440 Alpha virt. eigenvalues -- 1.06902 1.07142 1.07162 1.07338 1.07417 Alpha virt. eigenvalues -- 1.07689 1.07956 1.08096 1.08207 1.08638 Alpha virt. eigenvalues -- 1.08948 1.09339 1.09492 1.09682 1.09833 Alpha virt. eigenvalues -- 1.10090 1.10342 1.10521 1.10733 1.11155 Alpha virt. eigenvalues -- 1.11228 1.11397 1.11645 1.11805 1.12221 Alpha virt. eigenvalues -- 1.12586 1.12613 1.13045 1.13263 1.13499 Alpha virt. eigenvalues -- 1.13722 1.13965 1.14345 1.14484 1.14640 Alpha virt. eigenvalues -- 1.14910 1.15436 1.15487 1.15796 1.15998 Alpha virt. eigenvalues -- 1.16248 1.16520 1.16839 1.16959 1.17116 Alpha virt. eigenvalues -- 1.17280 1.17766 1.17808 1.18274 1.18350 Alpha virt. eigenvalues -- 1.18657 1.19097 1.19402 1.19510 1.19775 Alpha virt. eigenvalues -- 1.19990 1.20356 1.20541 1.20845 1.20970 Alpha virt. eigenvalues -- 1.21188 1.21463 1.21598 1.21876 1.22162 Alpha virt. eigenvalues -- 1.22765 1.22810 1.22924 1.23201 1.23352 Alpha virt. eigenvalues -- 1.23496 1.23640 1.24314 1.24707 1.25113 Alpha virt. eigenvalues -- 1.25427 1.25600 1.25752 1.25983 1.26411 Alpha virt. eigenvalues -- 1.26755 1.27197 1.27509 1.27674 1.27990 Alpha virt. eigenvalues -- 1.28133 1.28541 1.28941 1.29223 1.29795 Alpha virt. eigenvalues -- 1.30001 1.30232 1.30519 1.30756 1.30914 Alpha virt. eigenvalues -- 1.31143 1.31360 1.31475 1.31746 1.32186 Alpha virt. eigenvalues -- 1.32711 1.33035 1.33257 1.33873 1.34255 Alpha virt. eigenvalues -- 1.34506 1.34859 1.34965 1.35071 1.35533 Alpha virt. eigenvalues -- 1.35879 1.36326 1.36770 1.37025 1.37459 Alpha virt. eigenvalues -- 1.37564 1.37885 1.38000 1.38352 1.39287 Alpha virt. eigenvalues -- 1.39498 1.39931 1.40378 1.40754 1.41144 Alpha virt. eigenvalues -- 1.41684 1.42105 1.42810 1.43342 1.43776 Alpha virt. eigenvalues -- 1.44093 1.44491 1.44627 1.45038 1.45207 Alpha virt. eigenvalues -- 1.45946 1.46538 1.46996 1.47512 1.47700 Alpha virt. eigenvalues -- 1.48129 1.48555 1.48692 1.49029 1.49236 Alpha virt. eigenvalues -- 1.49504 1.49921 1.50178 1.50377 1.50675 Alpha virt. eigenvalues -- 1.50942 1.51163 1.51263 1.51495 1.51882 Alpha virt. eigenvalues -- 1.51983 1.52262 1.52786 1.53017 1.53177 Alpha virt. eigenvalues -- 1.53370 1.53622 1.53942 1.54249 1.54533 Alpha virt. eigenvalues -- 1.55226 1.55358 1.55799 1.56043 1.56221 Alpha virt. eigenvalues -- 1.56569 1.56798 1.57087 1.57272 1.57928 Alpha virt. eigenvalues -- 1.58065 1.58312 1.58628 1.58941 1.59479 Alpha virt. eigenvalues -- 1.59690 1.60164 1.60681 1.60967 1.61114 Alpha virt. eigenvalues -- 1.61481 1.61926 1.62233 1.62948 1.63298 Alpha virt. eigenvalues -- 1.64007 1.64121 1.64660 1.65151 1.65759 Alpha virt. eigenvalues -- 1.66016 1.66460 1.66571 1.66726 1.66945 Alpha virt. eigenvalues -- 1.67106 1.68340 1.68762 1.68927 1.69146 Alpha virt. eigenvalues -- 1.69550 1.69891 1.70816 1.71287 1.71478 Alpha virt. eigenvalues -- 1.72183 1.72523 1.72795 1.73227 1.73316 Alpha virt. eigenvalues -- 1.74152 1.74414 1.74706 1.75203 1.75579 Alpha virt. eigenvalues -- 1.75840 1.76562 1.76802 1.77266 1.77489 Alpha virt. eigenvalues -- 1.77866 1.78251 1.78480 1.78766 1.79340 Alpha virt. eigenvalues -- 1.80030 1.80485 1.80854 1.81443 1.81971 Alpha virt. eigenvalues -- 1.82102 1.82536 1.82597 1.83327 1.83568 Alpha virt. eigenvalues -- 1.84114 1.84213 1.84478 1.84589 1.85683 Alpha virt. eigenvalues -- 1.85775 1.86447 1.86728 1.87012 1.87216 Alpha virt. eigenvalues -- 1.87378 1.87534 1.87875 1.88212 1.88753 Alpha virt. eigenvalues -- 1.88792 1.89535 1.89608 1.89756 1.89865 Alpha virt. eigenvalues -- 1.90213 1.90567 1.90772 1.90912 1.91285 Alpha virt. eigenvalues -- 1.91395 1.91640 1.91974 1.92244 1.92565 Alpha virt. eigenvalues -- 1.92902 1.93040 1.93357 1.93546 1.93735 Alpha virt. eigenvalues -- 1.94089 1.94157 1.94479 1.94957 1.95056 Alpha virt. eigenvalues -- 1.95705 1.95846 1.96269 1.96629 1.97217 Alpha virt. eigenvalues -- 1.97303 1.97466 1.97558 1.97960 1.98069 Alpha virt. eigenvalues -- 1.98327 1.98884 1.99163 1.99291 1.99482 Alpha virt. eigenvalues -- 1.99849 2.00239 2.00504 2.00680 2.01084 Alpha virt. eigenvalues -- 2.01363 2.01437 2.01699 2.01860 2.02140 Alpha virt. eigenvalues -- 2.02286 2.02444 2.02629 2.03094 2.03249 Alpha virt. eigenvalues -- 2.03357 2.03551 2.03881 2.04196 2.04437 Alpha virt. eigenvalues -- 2.04774 2.05072 2.05339 2.05699 2.05868 Alpha virt. eigenvalues -- 2.06046 2.06443 2.06601 2.06737 2.07205 Alpha virt. eigenvalues -- 2.07433 2.07618 2.07750 2.08121 2.08372 Alpha virt. eigenvalues -- 2.08430 2.08561 2.08865 2.09045 2.09118 Alpha virt. eigenvalues -- 2.09417 2.09552 2.09596 2.09951 2.10303 Alpha virt. eigenvalues -- 2.10562 2.10912 2.11236 2.11489 2.11588 Alpha virt. eigenvalues -- 2.11758 2.12141 2.12278 2.12674 2.12749 Alpha virt. eigenvalues -- 2.13022 2.13397 2.13682 2.13872 2.14007 Alpha virt. eigenvalues -- 2.14727 2.14967 2.15018 2.15530 2.15666 Alpha virt. eigenvalues -- 2.15794 2.15941 2.16343 2.16653 2.16931 Alpha virt. eigenvalues -- 2.17143 2.17517 2.17579 2.17862 2.18168 Alpha virt. eigenvalues -- 2.18467 2.18915 2.19100 2.19402 2.19670 Alpha virt. eigenvalues -- 2.19723 2.20298 2.20614 2.21043 2.21322 Alpha virt. eigenvalues -- 2.21763 2.21896 2.22202 2.22745 2.22850 Alpha virt. eigenvalues -- 2.23128 2.24232 2.24530 2.25056 2.26181 Alpha virt. eigenvalues -- 2.26358 2.26417 2.26634 2.27374 2.27517 Alpha virt. eigenvalues -- 2.28075 2.28112 2.28336 2.29407 2.29691 Alpha virt. eigenvalues -- 2.29810 2.30241 2.30602 2.30663 2.30930 Alpha virt. eigenvalues -- 2.31165 2.31629 2.32040 2.32270 2.32324 Alpha virt. eigenvalues -- 2.32445 2.32713 2.33219 2.33644 2.33880 Alpha virt. eigenvalues -- 2.34082 2.34924 2.35323 2.35497 2.35914 Alpha virt. eigenvalues -- 2.36158 2.36446 2.36742 2.37189 2.37442 Alpha virt. eigenvalues -- 2.37689 2.37883 2.38228 2.38489 2.38989 Alpha virt. eigenvalues -- 2.39187 2.39428 2.39752 2.39986 2.40143 Alpha virt. eigenvalues -- 2.40370 2.40886 2.41249 2.41357 2.41530 Alpha virt. eigenvalues -- 2.42413 2.42644 2.43122 2.43158 2.44052 Alpha virt. eigenvalues -- 2.44328 2.44462 2.44706 2.44932 2.45131 Alpha virt. eigenvalues -- 2.45819 2.45977 2.46236 2.46677 2.46898 Alpha virt. eigenvalues -- 2.46984 2.47627 2.47952 2.48216 2.48579 Alpha virt. eigenvalues -- 2.49011 2.49450 2.49707 2.50055 2.50470 Alpha virt. eigenvalues -- 2.50920 2.50951 2.51355 2.51747 2.52123 Alpha virt. eigenvalues -- 2.52564 2.53340 2.53453 2.53956 2.54615 Alpha virt. eigenvalues -- 2.54957 2.54990 2.55750 2.55968 2.56213 Alpha virt. eigenvalues -- 2.56299 2.56804 2.57140 2.57395 2.57579 Alpha virt. eigenvalues -- 2.57839 2.58284 2.58440 2.58716 2.58969 Alpha virt. eigenvalues -- 2.59523 2.59547 2.59761 2.60151 2.60414 Alpha virt. eigenvalues -- 2.61385 2.61776 2.62242 2.62578 2.62948 Alpha virt. eigenvalues -- 2.63485 2.63567 2.64301 2.64383 2.65570 Alpha virt. eigenvalues -- 2.65787 2.66192 2.66558 2.66846 2.67138 Alpha virt. eigenvalues -- 2.67939 2.68093 2.68712 2.69091 2.69217 Alpha virt. eigenvalues -- 2.69531 2.69684 2.70131 2.70717 2.71421 Alpha virt. eigenvalues -- 2.72017 2.72529 2.72900 2.73037 2.73755 Alpha virt. eigenvalues -- 2.73987 2.74285 2.75194 2.75659 2.76032 Alpha virt. eigenvalues -- 2.76309 2.76487 2.76850 2.77251 2.77385 Alpha virt. eigenvalues -- 2.77851 2.78076 2.78478 2.79145 2.79431 Alpha virt. eigenvalues -- 2.80148 2.80269 2.80436 2.80828 2.81154 Alpha virt. eigenvalues -- 2.81499 2.81990 2.82166 2.82629 2.83078 Alpha virt. eigenvalues -- 2.83325 2.84409 2.85528 2.86141 2.87473 Alpha virt. eigenvalues -- 2.87754 2.89569 2.90363 2.90883 2.91196 Alpha virt. eigenvalues -- 2.92293 2.92967 2.93149 2.93810 2.94242 Alpha virt. eigenvalues -- 2.94502 2.95348 2.96220 2.97284 2.98442 Alpha virt. eigenvalues -- 2.98500 2.99017 3.00533 3.02297 3.02407 Alpha virt. eigenvalues -- 3.02904 3.03232 3.03720 3.04280 3.04610 Alpha virt. eigenvalues -- 3.04736 3.05416 3.06358 3.07307 3.08556 Alpha virt. eigenvalues -- 3.09005 3.09318 3.10016 3.10488 3.10712 Alpha virt. eigenvalues -- 3.11131 3.11630 3.12124 3.12575 3.12715 Alpha virt. eigenvalues -- 3.13516 3.13716 3.13901 3.14169 3.14481 Alpha virt. eigenvalues -- 3.14843 3.15058 3.15652 3.16164 3.16581 Alpha virt. eigenvalues -- 3.18349 3.19562 3.20054 3.20064 3.22221 Alpha virt. eigenvalues -- 3.23016 3.23549 3.23730 3.24617 3.25831 Alpha virt. eigenvalues -- 3.27223 3.27565 3.28016 3.28884 3.31668 Alpha virt. eigenvalues -- 3.31981 3.32196 3.33413 3.34206 3.35140 Alpha virt. eigenvalues -- 3.36158 3.39076 3.39729 3.50097 3.50990 Alpha virt. eigenvalues -- 3.51553 3.56743 3.57089 4.04631 5.14928 Alpha virt. eigenvalues -- 5.15943 5.17579 5.19216 5.24220 5.25839 Alpha virt. eigenvalues -- 5.26944 40.15999 40.21930 40.27084 56.45601 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.626654 2 H 0.369970 3 C -0.017275 4 H 0.178364 5 C -0.378555 6 H 0.147843 7 H 0.158375 8 C 0.194018 9 N -0.485159 10 C 0.142130 11 H 0.156648 12 N -0.375101 13 C -0.035180 14 H 0.137809 15 C 0.545951 16 O -0.495121 17 N -0.599497 18 H 0.332989 19 C -0.010217 20 H 0.174732 21 C -0.491275 22 H 0.177193 23 H 0.239936 24 S 0.038376 25 C 0.581382 26 O -0.499979 27 N -0.592280 28 H 0.356197 29 C -0.010763 30 H 0.169902 31 C -0.479286 32 H 0.224011 33 H 0.194318 34 S 0.037921 35 C 0.569819 36 O -0.523171 37 N -0.598883 38 H 0.400291 39 C -0.063109 40 H 0.192554 41 C -0.368240 42 H 0.146119 43 H 0.152115 44 C 0.197812 45 N -0.445466 46 C 0.139760 47 H 0.158244 48 N -0.380690 49 C -0.049050 50 H 0.144871 51 C 0.564338 52 O -0.512850 53 Fe 0.593620 54 C -0.299272 55 C -0.297502 56 C -0.302272 57 C -0.314942 58 N -0.528074 59 C 0.261793 60 C 0.066179 61 C 0.068536 62 C 0.305135 63 C -0.581246 64 C -0.369449 65 C -0.359382 66 C 0.518837 67 O -0.506531 68 O -0.525622 69 N -0.509834 70 C 0.299151 71 C 0.072096 72 C 0.039220 73 C 0.262254 74 C -0.550646 75 C -0.333090 76 C -0.448821 77 N -0.483833 78 C 0.287024 79 C 0.066557 80 C 0.036810 81 C 0.303586 82 C -0.570034 83 C -0.329021 84 C -0.465362 85 N -0.506249 86 C 0.302327 87 C 0.057194 88 C 0.049735 89 C 0.238842 90 C -0.545446 91 C -0.346722 92 C -0.348601 93 C 0.506489 94 O -0.533802 95 O -0.529367 96 H 0.156124 97 H 0.143734 98 H 0.158661 99 H 0.166458 100 H 0.158241 101 H 0.168860 102 H 0.160251 103 H 0.156222 104 H 0.166304 105 H 0.133177 106 H 0.135480 107 H 0.246647 108 H 0.150791 109 H 0.120216 110 H 0.152000 111 H 0.201365 112 H 0.140176 113 H 0.161671 114 H 0.171546 115 H 0.142709 116 H 0.165077 117 H 0.144704 118 H 0.113458 119 H 0.183802 120 H 0.153552 121 H 0.191577 122 H 0.125872 123 H 0.118034 124 H 0.127409 125 H 0.241493 126 H 0.171834 127 H 0.172760 128 C 0.529533 129 O -0.480279 130 C -0.554730 131 H 0.159052 132 H 0.205710 133 H 0.157882 134 N -0.739435 135 H 0.345196 136 H 0.320541 137 C 0.545051 138 O -0.448645 139 C -0.547584 140 H 0.182103 141 H 0.150188 142 H 0.179646 143 N -0.767332 144 H 0.409034 145 H 0.330452 146 C 0.544873 147 O -0.487516 148 C -0.561333 149 H 0.226228 150 H 0.141832 151 H 0.158099 152 N -0.737398 153 H 0.379176 154 H 0.323004 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.256685 3 C 0.161089 5 C -0.072338 8 C 0.194018 9 N -0.485159 10 C 0.298777 12 N -0.375101 13 C 0.102629 15 C 0.545951 16 O -0.495121 17 N -0.266508 19 C 0.164515 21 C -0.074146 24 S 0.038376 25 C 0.581382 26 O -0.499979 27 N -0.236084 29 C 0.159140 31 C -0.060958 34 S 0.037921 35 C 0.569819 36 O -0.523171 37 N -0.198592 39 C 0.129446 41 C -0.070006 44 C 0.197812 45 N -0.445466 46 C 0.298004 48 N -0.380690 49 C 0.095821 51 C 0.564338 52 O -0.512850 53 Fe 0.593620 54 C -0.057779 55 C -0.170093 56 C -0.184238 57 C -0.189069 58 N -0.528074 59 C 0.261793 60 C 0.066179 61 C 0.068536 62 C 0.305135 63 C -0.065942 64 C -0.024320 65 C -0.049601 66 C 0.518837 67 O -0.506531 68 O -0.525622 69 N -0.509834 70 C 0.299151 71 C 0.072096 72 C 0.039220 73 C 0.262254 74 C -0.067870 75 C -0.160330 76 C 0.027105 77 N -0.483833 78 C 0.287024 79 C 0.066557 80 C 0.036810 81 C 0.303586 82 C -0.076476 83 C -0.157187 84 C 0.028179 85 N -0.506249 86 C 0.302327 87 C 0.057194 88 C 0.049735 89 C 0.238842 90 C -0.086926 91 C -0.049461 92 C -0.077594 93 C 0.506489 94 O -0.533802 95 O -0.529367 128 C 0.529533 129 O -0.480279 130 C -0.032087 134 N -0.073698 137 C 0.545051 138 O -0.448645 139 C -0.035647 143 N -0.027846 146 C 0.544873 147 O -0.487516 148 C -0.035174 152 N -0.035218 APT charges: 1 1 N -0.816736 2 H 0.398047 3 C 0.073774 4 H -0.004526 5 C 0.212507 6 H -0.078726 7 H -0.024391 8 C 0.286497 9 N -0.713955 10 C 0.502434 11 H 0.026246 12 N -0.335417 13 C -0.344869 14 H 0.037431 15 C 1.125555 16 O -0.813930 17 N -0.819156 18 H 0.196639 19 C 0.260643 20 H -0.023814 21 C 0.110660 22 H -0.013286 23 H 0.030768 24 S -0.397144 25 C 0.955895 26 O -0.826233 27 N -0.785229 28 H 0.203971 29 C 0.267347 30 H -0.030204 31 C 0.091117 32 H 0.008628 33 H -0.014979 34 S -0.309051 35 C 0.871617 36 O -0.745110 37 N -0.787812 38 H 0.344658 39 C 0.186342 40 H 0.032377 41 C 0.171590 42 H -0.034456 43 H -0.094902 44 C 0.452340 45 N -0.605743 46 C 0.456128 47 H 0.026189 48 N -0.127752 49 C -0.558944 50 H 0.041324 51 C 1.048062 52 O -0.869430 53 Fe 0.685452 54 C -0.016372 55 C 0.062398 56 C 0.217553 57 C -0.119991 58 N -0.041929 59 C -0.191598 60 C 0.005459 61 C 0.159267 62 C -0.092442 63 C -0.008745 64 C -0.017563 65 C 0.213389 66 C -0.341145 67 O -0.302871 68 O -0.197584 69 N -0.414559 70 C -0.169681 71 C 0.205736 72 C -0.022878 73 C -0.051783 74 C 0.067041 75 C 0.518209 76 C 0.002476 77 N -0.237668 78 C -0.280745 79 C 0.251344 80 C -0.120911 81 C 0.014290 82 C 0.083628 83 C 0.410715 84 C 0.004560 85 N -0.277188 86 C 0.204322 87 C 0.115140 88 C 0.112978 89 C 0.013684 90 C 0.113946 91 C 0.097945 92 C 0.032588 93 C 0.462832 94 O -0.439280 95 O -0.735290 96 H -0.042837 97 H -0.040036 98 H -0.004504 99 H -0.016145 100 H -0.041972 101 H -0.009642 102 H -0.005675 103 H -0.054309 104 H -0.014020 105 H -0.023954 106 H -0.025662 107 H 0.052346 108 H 0.048840 109 H -0.062341 110 H 0.002228 111 H 0.040803 112 H -0.051317 113 H 0.010823 114 H 0.004261 115 H -0.058420 116 H 0.013129 117 H -0.006219 118 H -0.040643 119 H 0.013421 120 H -0.032340 121 H 0.079981 122 H 0.019729 123 H 0.013122 124 H 0.023995 125 H 0.013304 126 H -0.051500 127 H -0.038092 128 C 0.847987 129 O -0.683649 130 C -0.026243 131 H 0.008767 132 H 0.002645 133 H -0.004744 134 N -0.738370 135 H 0.253905 136 H 0.179601 137 C 1.138356 138 O -0.749434 139 C -0.095342 140 H 0.007102 141 H -0.009035 142 H 0.003553 143 N -0.725627 144 H 0.397803 145 H 0.220691 146 C 1.077939 147 O -0.748140 148 C -0.066377 149 H 0.065030 150 H 0.000241 151 H -0.011123 152 N -0.772927 153 H 0.310256 154 H 0.183008 Sum of APT charges = -2.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.418689 3 C 0.069247 5 C 0.109390 8 C 0.286497 9 N -0.713955 10 C 0.528680 12 N -0.335417 13 C -0.307438 15 C 1.125555 16 O -0.813930 17 N -0.622516 19 C 0.236830 21 C 0.128142 24 S -0.397144 25 C 0.955895 26 O -0.826233 27 N -0.581258 29 C 0.237143 31 C 0.084766 34 S -0.309051 35 C 0.871617 36 O -0.745110 37 N -0.443154 39 C 0.218720 41 C 0.042232 44 C 0.452340 45 N -0.605743 46 C 0.482316 48 N -0.127752 49 C -0.517620 51 C 1.048062 52 O -0.869430 53 Fe 0.685452 54 C -0.003068 55 C 0.086392 56 C 0.230675 57 C -0.100262 58 N -0.041929 59 C -0.191598 60 C 0.005459 61 C 0.159267 62 C -0.092442 63 C -0.006014 64 C 0.030078 65 C 0.220300 66 C -0.341145 67 O -0.302871 68 O -0.197584 69 N -0.414559 70 C -0.169681 71 C 0.205736 72 C -0.022878 73 C -0.051783 74 C -0.006964 75 C 0.480117 76 C -0.040861 77 N -0.237668 78 C -0.280745 79 C 0.251344 80 C -0.120911 81 C 0.014290 82 C 0.015870 83 C 0.359214 84 C -0.003726 85 N -0.277188 86 C 0.204322 87 C 0.115140 88 C 0.112978 89 C 0.013684 90 C 0.026568 91 C 0.070722 92 C 0.019087 93 C 0.462832 94 O -0.439280 95 O -0.735290 128 C 0.847987 129 O -0.683649 130 C -0.019576 134 N -0.304864 137 C 1.138356 138 O -0.749434 139 C -0.093723 143 N -0.107133 146 C 1.077939 147 O -0.748140 148 C -0.012230 152 N -0.279663 Electronic spatial extent (au): = 1830044.4497 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -193.5805 Y= 4.4927 Z= -184.9927 Tot= 267.7983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4697.3927 YY= -731.9086 ZZ= -4115.4426 XY= 175.1977 XZ= -3765.4396 YZ= 56.3349 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1515.8114 YY= 2449.6727 ZZ= -933.8613 XY= 175.1977 XZ= -3765.4396 YZ= 56.3349 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -121736.0300 YYY= -3645.0290 ZZZ= -102654.5041 XYY= -13373.8238 XXY= 4126.5574 XXZ= -92947.3695 XZZ= -83279.7348 YZZ= -279.0401 YYZ= -14886.8850 XYZ= 2721.6987 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3207164.2927 YYYY= -51474.2596 ZZZZ= -2749113.4746 XXXY= 89622.0786 XXXZ= -2438776.6111 YYYX= -60558.3222 YYYZ= -77789.2492 ZZZX= -2038283.7794 ZZZY= -52006.9582 XXYY= -262592.6693 XXZZ= -2035154.3781 YYZZ= -316172.1714 XXYZ= 64137.7237 YYXZ= -270713.3919 ZZXY= 27785.0086 N-N= 1.865640721199D+04 E-N=-4.868099854577D+04 KE= 4.740364758793D+03 Exact polarizability:1386.765-308.8891236.715 -64.754 168.1811145.361 Approx polarizability:7254.259********4905.200 232.3161251.9283569.406 Leave Link 601 at Tue Apr 1 10:40:06 2025, MaxMem= 4026531840 cpu: 9.9 elap: 0.7 (Enter /soft/g16.a03/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 122760 NPrTT= 781166 LenC2= 74623 LenP2D= 215278. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Tue Apr 1 10:40:07 2025, MaxMem= 4026531840 cpu: 24.6 elap: 1.4 (Enter /soft/g16.a03/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Apr 1 10:40:07 2025, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /soft/g16.a03/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Apr 1 11:03:42 2025, MaxMem= 4026531840 cpu: 25458.5 elap: 1414.8 (Enter /soft/g16.a03/g16/l716.exe) Dipole =-7.61604511D+01 1.76755736D+00-7.27817412D+01 Polarizability= 1.38676528D+03-3.08889057D+02 1.23671515D+03 -6.47541287D+01 1.68181287D+02 1.14536111D+03 Full mass-weighted force constant matrix: Low frequencies --- -1.2616 -0.2704 -0.0021 -0.0016 0.0004 1.0042 Low frequencies --- 11.0189 13.5788 15.1107 Diagonal vibrational polarizability: 773.5692408 1250.3475870 468.7754048 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.0160 13.5757 15.1075 Red. masses -- 5.6450 9.3582 6.7019 Frc consts -- 0.0004 0.0010 0.0009 IR Inten -- 1.4657 2.2905 0.9388 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.02 0.04 0.03 -0.01 0.03 -0.03 0.08 0.08 2 1 -0.02 0.03 0.03 0.02 -0.02 0.02 -0.03 0.08 0.03 3 6 -0.01 0.01 0.05 0.05 -0.03 0.04 0.01 0.02 0.11 4 1 -0.00 0.00 0.07 0.05 -0.01 0.04 0.01 0.02 0.14 5 6 0.01 -0.01 0.03 0.03 -0.05 0.02 0.03 -0.02 0.05 6 1 0.01 -0.00 0.02 0.04 -0.07 0.02 0.02 -0.03 0.02 7 1 0.02 -0.02 0.04 0.04 -0.06 0.03 0.06 -0.06 0.07 8 6 0.01 -0.00 0.02 0.01 -0.04 0.01 0.01 -0.01 0.00 9 7 -0.00 0.01 0.00 -0.01 -0.03 -0.00 -0.03 0.03 -0.04 10 6 -0.00 0.01 -0.00 -0.02 -0.03 -0.01 -0.04 0.03 -0.06 11 1 -0.01 0.02 -0.01 -0.03 -0.02 -0.02 -0.06 0.05 -0.10 12 7 0.01 -0.00 0.00 -0.01 -0.03 -0.00 -0.01 -0.01 -0.04 13 6 0.01 -0.01 0.02 0.01 -0.04 0.01 0.02 -0.03 0.00 14 1 0.02 -0.02 0.03 0.02 -0.04 0.02 0.05 -0.06 0.03 15 6 -0.01 0.01 0.06 0.08 -0.04 0.05 0.02 0.01 0.15 16 8 0.01 -0.01 0.08 0.09 -0.05 0.06 0.05 -0.03 0.19 17 7 0.04 0.12 -0.06 -0.01 0.02 -0.02 0.01 0.00 0.02 18 1 0.03 0.14 -0.05 -0.01 0.01 -0.02 0.02 0.01 0.01 19 6 0.04 0.06 -0.04 -0.01 0.00 -0.02 0.00 0.01 0.01 20 1 0.08 0.04 -0.07 0.01 -0.00 -0.02 -0.02 0.02 0.00 21 6 0.01 0.02 -0.01 -0.02 -0.02 -0.01 0.02 0.04 0.00 22 1 -0.03 0.04 -0.00 -0.04 -0.02 -0.02 0.05 0.04 0.02 23 1 0.01 -0.01 -0.00 -0.02 -0.03 -0.01 0.02 0.04 -0.00 24 16 0.01 -0.01 -0.00 -0.02 -0.04 -0.00 0.03 0.08 -0.03 25 6 0.02 0.06 -0.03 -0.01 0.01 -0.02 0.01 -0.01 0.02 26 8 0.02 0.04 -0.04 -0.01 0.01 -0.02 0.01 -0.01 0.01 27 7 -0.08 -0.04 -0.04 -0.00 0.01 -0.02 0.05 -0.01 0.00 28 1 -0.12 0.01 -0.04 0.00 0.00 -0.00 0.08 -0.03 -0.02 29 6 -0.02 -0.05 -0.03 0.00 0.01 -0.02 0.01 -0.02 0.01 30 1 0.00 -0.07 -0.06 0.01 0.02 -0.02 -0.01 -0.02 0.03 31 6 0.00 -0.03 0.02 0.01 0.01 -0.01 -0.01 -0.05 -0.04 32 1 -0.02 -0.01 0.05 0.00 0.01 -0.00 0.01 -0.04 -0.06 33 1 0.05 -0.03 0.03 0.01 0.02 -0.01 -0.04 -0.06 -0.03 34 16 -0.02 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.05 -0.07 35 6 -0.00 -0.05 -0.01 -0.00 0.01 -0.02 -0.01 -0.02 0.02 36 8 0.01 -0.06 0.00 0.00 0.02 -0.02 -0.02 -0.02 0.03 37 7 0.01 -0.02 -0.00 -0.01 0.01 -0.02 -0.00 -0.01 0.02 38 1 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 39 6 0.01 -0.01 0.02 -0.02 0.01 -0.01 -0.00 -0.01 0.02 40 1 0.00 -0.03 0.03 -0.02 0.01 -0.01 -0.01 -0.02 0.02 41 6 0.01 0.00 0.02 -0.03 0.00 -0.01 0.01 -0.01 0.01 42 1 0.01 0.01 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.01 43 1 0.01 0.01 0.04 -0.04 0.01 -0.00 0.01 -0.01 0.02 44 6 0.01 -0.00 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 45 7 -0.00 0.00 0.01 -0.01 -0.03 0.02 -0.01 -0.00 -0.01 46 6 -0.00 -0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.00 -0.02 47 1 -0.01 0.00 -0.00 -0.00 -0.05 0.04 -0.02 0.00 -0.03 48 7 0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.01 -0.02 49 6 0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.01 -0.01 -0.00 50 1 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.02 -0.02 0.00 51 6 0.01 0.00 0.03 -0.02 0.02 -0.02 0.00 -0.01 0.03 52 8 0.01 0.03 0.03 -0.03 0.03 -0.03 0.01 -0.02 0.04 53 26 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.01 -0.03 54 6 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.02 -0.01 55 6 0.01 -0.02 -0.00 0.00 -0.02 0.00 -0.00 0.02 -0.02 56 6 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.00 0.01 -0.06 57 6 0.00 0.01 0.01 -0.03 -0.03 0.01 -0.01 -0.04 -0.04 58 7 0.01 -0.01 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.02 59 6 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 60 6 -0.00 -0.01 -0.01 0.05 0.02 -0.01 -0.01 -0.01 -0.00 61 6 0.00 -0.02 -0.01 0.05 0.02 -0.01 -0.01 0.01 -0.00 62 6 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.01 63 6 0.00 -0.02 -0.02 0.08 0.04 -0.02 -0.01 0.01 0.00 64 6 -0.01 -0.01 -0.02 0.08 0.06 -0.02 -0.01 -0.01 0.01 65 6 -0.00 -0.02 -0.02 0.04 0.13 -0.08 -0.01 -0.02 0.01 66 6 -0.00 -0.04 -0.02 0.08 0.28 -0.09 -0.01 -0.03 0.02 67 8 0.00 -0.05 -0.02 0.03 0.37 -0.13 -0.00 -0.04 0.01 68 8 -0.01 -0.04 -0.02 0.16 0.29 -0.06 -0.02 -0.02 0.02 69 7 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.01 -0.04 70 6 0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.00 0.02 -0.03 71 6 0.02 -0.02 0.00 -0.01 -0.04 0.01 0.00 0.04 -0.04 72 6 0.02 -0.01 0.01 -0.01 -0.03 0.01 0.00 0.04 -0.05 73 6 0.02 -0.01 0.01 -0.00 -0.03 0.01 -0.00 0.02 -0.05 74 6 0.02 -0.02 0.00 -0.02 -0.04 0.00 0.01 0.06 -0.03 75 6 0.03 -0.01 0.01 -0.01 -0.04 0.01 0.01 0.06 -0.06 76 6 0.03 -0.03 0.02 -0.01 -0.05 0.02 0.02 0.07 -0.08 77 7 0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.05 78 6 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.06 79 6 -0.01 -0.02 0.02 0.02 -0.00 0.01 -0.01 -0.01 -0.06 80 6 -0.01 -0.01 0.02 0.01 -0.01 0.01 -0.01 -0.03 -0.06 81 6 -0.00 -0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.05 82 6 -0.03 -0.04 0.03 0.03 0.01 0.01 0.00 0.00 -0.08 83 6 -0.02 -0.01 0.02 0.02 0.00 0.01 -0.01 -0.04 -0.07 84 6 -0.03 -0.01 0.03 0.03 0.00 0.02 -0.03 -0.03 -0.07 85 7 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.00 -0.02 -0.03 86 6 0.00 0.01 0.00 -0.04 -0.04 0.01 -0.01 -0.04 -0.03 87 6 0.00 0.01 0.00 -0.07 -0.06 0.01 -0.01 -0.05 -0.03 88 6 0.00 0.01 -0.00 -0.06 -0.06 0.01 -0.00 -0.04 -0.02 89 6 0.00 0.00 -0.00 -0.03 -0.04 0.00 -0.00 -0.03 -0.02 90 6 0.00 0.02 0.00 -0.09 -0.08 0.01 -0.01 -0.07 -0.03 91 6 0.00 0.02 -0.01 -0.08 -0.07 0.01 -0.00 -0.05 -0.01 92 6 -0.00 0.02 -0.02 -0.08 -0.07 0.05 -0.00 -0.05 0.01 93 6 -0.00 0.01 -0.03 -0.07 -0.07 0.06 0.00 -0.05 0.02 94 8 -0.00 0.01 -0.02 -0.05 -0.04 0.02 0.00 -0.04 0.01 95 8 -0.00 0.02 -0.04 -0.10 -0.09 0.11 -0.00 -0.05 0.03 96 1 0.00 0.02 0.00 -0.09 -0.08 0.04 -0.01 -0.07 -0.03 97 1 0.00 0.02 0.01 -0.10 -0.08 -0.00 -0.02 -0.07 -0.04 98 1 0.00 0.03 -0.00 -0.11 -0.09 0.01 -0.01 -0.07 -0.03 99 1 -0.06 -0.08 -0.01 0.03 0.02 0.02 0.03 0.02 -0.04 100 1 -0.05 -0.06 0.08 0.04 0.01 -0.00 0.00 0.03 -0.12 101 1 -0.01 -0.02 0.03 0.03 0.01 0.01 -0.02 -0.03 -0.07 102 1 0.03 -0.02 -0.00 -0.02 -0.05 -0.00 0.00 0.06 -0.01 103 1 0.02 -0.01 0.01 -0.02 -0.05 0.01 0.02 0.06 -0.05 104 1 0.01 -0.03 0.00 -0.02 -0.05 0.00 0.02 0.08 -0.03 105 1 0.01 -0.03 -0.02 0.02 0.04 0.00 -0.01 0.02 -0.00 106 1 -0.00 -0.02 -0.02 0.13 -0.03 -0.05 -0.02 0.02 0.01 107 1 -0.00 -0.03 -0.02 0.12 0.11 -0.02 -0.02 0.01 0.01 108 1 -0.00 0.01 -0.02 -0.07 -0.06 0.06 0.00 -0.04 0.01 109 1 -0.00 0.02 -0.02 -0.09 -0.10 0.07 -0.00 -0.06 0.01 110 1 -0.04 -0.01 0.03 0.02 0.00 0.01 -0.06 -0.03 -0.08 111 1 -0.03 0.00 0.03 0.03 -0.00 0.02 -0.03 -0.02 -0.05 112 1 -0.03 -0.01 0.03 0.04 0.01 0.01 -0.02 -0.05 -0.09 113 1 0.02 -0.04 0.02 -0.02 -0.05 0.02 0.03 0.09 -0.08 114 1 0.04 -0.03 0.03 -0.01 -0.04 0.03 0.01 0.06 -0.10 115 1 0.04 -0.02 0.02 -0.01 -0.05 0.02 0.03 0.08 -0.09 116 1 -0.01 -0.01 -0.02 0.06 0.10 -0.05 -0.01 -0.03 0.01 117 1 0.00 -0.02 -0.01 -0.04 0.12 -0.15 0.00 -0.02 0.01 118 1 0.00 0.02 -0.01 -0.11 -0.09 0.00 -0.00 -0.06 -0.01 119 1 0.00 0.01 -0.01 -0.08 -0.07 -0.02 -0.00 -0.05 -0.01 120 1 -0.01 -0.02 -0.02 0.15 0.08 -0.01 -0.02 -0.01 0.02 121 1 -0.01 -0.01 -0.02 0.07 0.02 0.00 -0.01 -0.02 0.01 122 1 0.00 0.01 0.01 -0.04 -0.04 0.01 -0.01 -0.05 -0.05 123 1 0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 0.02 -0.06 124 1 0.01 -0.02 -0.01 0.01 -0.02 -0.00 -0.00 0.03 -0.02 125 1 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.02 -0.00 126 1 -0.01 -0.00 0.02 0.02 0.01 0.01 -0.00 -0.04 -0.06 127 1 0.04 0.00 0.01 -0.01 -0.03 0.01 0.00 0.04 -0.06 128 6 -0.03 0.03 0.06 0.03 0.01 0.04 -0.05 0.12 0.11 129 8 -0.04 0.03 0.08 0.04 0.01 0.05 -0.05 0.12 0.17 130 6 -0.05 0.05 0.05 0.01 0.02 0.03 -0.08 0.17 0.07 131 1 -0.05 0.05 0.03 0.00 0.01 0.02 -0.09 0.17 0.04 132 1 -0.04 0.04 0.04 -0.00 0.02 0.02 -0.08 0.16 0.05 133 1 -0.06 0.06 0.06 0.01 0.03 0.04 -0.10 0.20 0.10 134 7 -0.02 0.02 0.06 0.08 -0.05 0.05 -0.01 0.05 0.15 135 1 -0.03 0.03 0.05 0.07 -0.04 0.05 -0.03 0.09 0.12 136 1 -0.02 0.02 0.07 0.10 -0.05 0.06 -0.00 0.05 0.18 137 6 0.07 0.15 -0.09 0.01 0.03 -0.03 -0.00 -0.01 0.02 138 8 0.09 0.13 -0.11 0.02 0.04 -0.03 -0.02 -0.02 0.03 139 6 0.07 0.21 -0.11 0.01 0.05 -0.03 0.00 -0.02 0.03 140 1 0.07 0.24 -0.12 0.01 0.07 -0.04 0.00 -0.03 0.04 141 1 0.04 0.23 -0.08 -0.01 0.04 -0.03 0.02 -0.02 0.03 142 1 0.09 0.21 -0.14 0.02 0.04 -0.03 -0.00 -0.02 0.03 143 7 0.01 0.08 -0.02 -0.03 0.02 -0.02 0.02 -0.01 0.03 144 1 0.00 0.07 -0.00 -0.03 0.03 -0.02 0.02 -0.02 0.03 145 1 0.01 0.09 -0.01 -0.03 0.02 -0.02 0.02 -0.00 0.03 146 6 -0.09 -0.10 -0.05 -0.01 0.02 -0.03 0.06 0.04 0.02 147 8 -0.05 -0.16 -0.05 -0.01 0.03 -0.04 0.03 0.07 0.03 148 6 -0.16 -0.09 -0.07 -0.01 0.02 -0.02 0.11 0.05 0.01 149 1 -0.01 -0.00 -0.09 0.01 0.02 -0.03 0.03 0.02 0.02 150 1 -0.31 0.01 -0.14 -0.02 0.02 -0.03 0.21 -0.01 0.03 151 1 -0.20 -0.24 0.01 -0.01 0.00 -0.02 0.14 0.15 -0.04 152 7 0.00 -0.02 0.04 -0.02 0.02 -0.03 -0.00 -0.01 0.04 153 1 0.00 -0.04 0.04 -0.01 0.02 -0.03 -0.01 -0.01 0.04 154 1 0.01 -0.00 0.05 -0.02 0.03 -0.04 -0.00 -0.02 0.05 4 5 6 A A A Frequencies -- 18.8369 19.2590 25.7406 Red. masses -- 8.9313 7.9486 7.5791 Frc consts -- 0.0019 0.0017 0.0030 IR Inten -- 1.7628 0.6978 1.7279 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.04 -0.00 0.08 -0.03 0.00 -0.04 0.03 -0.03 2 1 -0.01 -0.04 0.00 0.07 -0.03 -0.00 -0.05 0.02 -0.06 3 6 -0.03 -0.04 -0.00 0.15 -0.00 0.00 -0.00 0.01 -0.02 4 1 -0.03 -0.05 -0.01 0.17 0.08 0.02 0.00 0.01 0.01 5 6 -0.02 -0.04 0.00 0.10 -0.03 0.00 0.03 0.00 -0.05 6 1 -0.02 -0.04 0.00 0.11 -0.08 0.01 0.02 0.00 -0.08 7 1 -0.03 -0.04 0.00 0.12 -0.02 0.00 0.06 -0.01 -0.04 8 6 -0.02 -0.04 -0.00 0.05 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0.01 -0.00 -0.01 27 7 0.01 0.03 0.03 -0.06 -0.03 0.01 -0.01 -0.01 0.00 28 1 0.03 0.02 0.02 -0.08 -0.02 0.01 -0.02 -0.02 0.04 29 6 -0.03 0.02 0.03 -0.04 -0.03 0.01 0.02 0.00 0.00 30 1 -0.04 0.04 0.05 -0.04 -0.04 0.00 0.03 -0.00 -0.01 31 6 -0.04 -0.00 0.01 -0.04 -0.02 0.02 0.03 0.02 0.03 32 1 -0.03 -0.01 -0.01 -0.04 -0.01 0.03 0.02 0.03 0.04 33 1 -0.07 -0.01 0.01 -0.02 -0.02 0.02 0.06 0.03 0.03 34 16 -0.01 -0.01 -0.01 -0.06 -0.02 0.02 0.02 0.03 0.05 35 6 -0.05 0.03 0.04 -0.03 -0.03 0.01 0.03 -0.00 -0.01 36 8 -0.07 0.03 0.05 -0.02 -0.04 0.02 0.05 -0.00 -0.02 37 7 -0.04 0.02 0.03 -0.02 -0.02 0.01 0.02 -0.00 -0.01 38 1 -0.02 0.02 0.03 -0.03 -0.02 0.01 0.01 -0.01 -0.00 39 6 -0.04 0.02 0.03 -0.01 -0.02 0.02 0.03 -0.00 -0.01 40 1 -0.07 0.02 0.02 -0.00 -0.02 0.02 0.04 -0.00 -0.01 41 6 -0.03 0.00 0.01 0.00 -0.00 0.02 0.02 0.00 -0.00 42 1 -0.01 0.00 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 43 1 -0.04 0.00 0.01 0.01 -0.00 0.02 0.02 0.00 -0.00 44 6 -0.04 -0.01 -0.01 -0.00 0.01 0.01 0.02 0.00 0.01 45 7 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1 0.09 0.05 -0.03 -0.04 -0.03 -0.00 -0.01 0.01 -0.00 123 1 -0.02 -0.02 -0.02 0.01 0.01 -0.01 -0.08 -0.04 0.01 124 1 -0.03 -0.02 -0.00 0.00 0.01 -0.01 0.04 0.05 -0.01 125 1 -0.02 -0.03 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.01 126 1 -0.01 -0.03 -0.02 -0.05 -0.03 -0.00 0.00 0.01 -0.00 127 1 0.03 0.03 -0.03 0.01 0.01 -0.01 -0.10 -0.07 0.02 128 6 0.07 -0.04 -0.00 0.19 0.10 -0.09 0.04 0.01 -0.01 129 8 0.05 -0.06 -0.03 0.20 0.12 -0.13 0.04 0.01 -0.03 130 6 0.13 -0.05 0.00 0.26 0.14 -0.12 0.05 -0.00 -0.00 131 1 0.14 -0.03 0.03 0.27 0.14 -0.06 0.05 0.00 0.01 132 1 0.14 -0.06 -0.00 0.23 0.13 -0.19 0.05 0.00 0.00 133 1 0.14 -0.07 -0.01 0.32 0.17 -0.14 0.05 -0.01 -0.01 134 7 -0.01 0.02 0.05 0.11 0.02 0.14 0.09 -0.02 0.00 135 1 0.02 0.01 0.06 0.18 0.03 0.13 0.09 -0.03 0.01 136 1 -0.04 0.02 0.06 0.11 0.02 0.17 0.12 -0.03 0.00 137 6 -0.00 -0.01 0.02 -0.01 -0.02 0.03 0.09 0.07 -0.02 138 8 -0.01 -0.02 0.02 -0.03 -0.02 0.03 0.14 0.10 -0.03 139 6 -0.01 -0.02 0.02 -0.01 -0.03 0.03 0.12 0.13 -0.03 140 1 -0.01 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0.01 -0.08 -0.04 0.01 0.08 0.04 0.05 0.13 94 8 -0.06 -0.05 -0.01 0.01 0.06 0.00 0.05 0.13 0.08 95 8 0.01 0.06 -0.19 -0.11 -0.05 0.23 -0.01 -0.03 0.31 96 1 0.02 0.03 0.00 -0.00 -0.01 -0.01 0.04 0.03 -0.03 97 1 0.02 0.03 0.03 -0.02 0.01 -0.01 0.03 0.04 0.00 98 1 0.03 0.04 0.02 0.00 0.02 -0.02 0.06 0.05 -0.02 99 1 0.09 0.08 0.08 -0.00 -0.03 0.02 0.07 0.06 0.02 100 1 0.03 0.09 -0.10 -0.02 -0.03 0.00 0.06 0.05 -0.04 101 1 -0.04 -0.03 0.02 -0.03 -0.04 0.01 0.02 0.02 -0.00 102 1 -0.01 0.00 0.02 0.02 -0.03 -0.02 -0.19 -0.11 -0.00 103 1 -0.00 -0.00 0.02 0.01 -0.03 -0.01 -0.08 -0.18 0.00 104 1 -0.00 0.01 0.02 0.01 -0.03 -0.02 -0.09 -0.06 -0.00 105 1 -0.06 -0.04 0.03 0.06 0.01 -0.04 -0.22 -0.17 0.07 106 1 -0.04 -0.05 -0.01 0.02 0.03 -0.02 -0.10 -0.20 -0.12 107 1 -0.04 -0.02 0.02 0.02 -0.01 -0.03 -0.06 -0.04 -0.00 108 1 0.00 0.02 -0.02 -0.06 0.04 -0.08 -0.05 0.05 -0.18 109 1 -0.03 0.08 -0.03 0.06 -0.01 -0.06 0.23 -0.00 -0.13 110 1 -0.05 -0.01 0.01 0.00 -0.03 -0.02 -0.01 0.01 -0.02 111 1 -0.04 0.01 0.01 -0.03 -0.06 -0.04 -0.01 0.01 -0.02 112 1 -0.04 -0.02 0.01 -0.04 -0.04 -0.01 -0.01 -0.00 -0.01 113 1 -0.01 0.01 0.02 0.03 -0.04 -0.00 0.01 -0.05 -0.01 114 1 -0.02 0.01 0.02 0.05 -0.03 -0.00 0.02 -0.05 -0.01 115 1 -0.02 0.00 0.03 0.04 -0.02 -0.00 0.03 -0.03 0.00 116 1 -0.10 -0.13 -0.01 0.11 0.11 0.01 -0.04 0.01 -0.04 117 1 -0.10 -0.08 -0.12 0.11 0.07 0.11 -0.05 -0.00 -0.02 118 1 0.05 0.05 0.02 -0.01 0.02 -0.03 0.05 0.08 -0.02 119 1 0.00 0.01 0.04 0.01 0.01 -0.05 0.06 0.06 -0.02 120 1 -0.06 -0.03 0.03 0.05 0.03 -0.05 -0.02 -0.02 -0.01 121 1 -0.11 -0.06 0.04 0.11 0.07 -0.06 -0.02 -0.01 -0.02 122 1 -0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.01 123 1 0.01 0.02 0.02 0.01 -0.02 -0.00 0.03 0.02 -0.01 124 1 -0.01 0.00 0.02 0.02 -0.02 -0.02 -0.12 -0.10 0.00 125 1 -0.03 -0.02 0.02 0.05 0.03 -0.03 0.03 0.03 -0.02 126 1 0.00 -0.00 0.02 -0.08 -0.06 0.00 -0.00 0.00 -0.00 127 1 -0.01 0.00 0.02 0.04 -0.00 -0.01 0.00 -0.01 0.00 128 6 0.05 0.07 -0.04 0.04 -0.05 0.01 -0.02 0.07 -0.03 129 8 0.07 0.09 -0.05 0.00 -0.08 -0.00 0.01 0.10 -0.02 130 6 0.05 0.08 -0.06 0.07 -0.07 0.03 -0.05 0.09 -0.05 131 1 0.05 0.07 -0.05 0.09 -0.04 0.04 -0.06 0.06 -0.05 132 1 0.03 0.09 -0.08 0.10 -0.08 0.04 -0.08 0.10 -0.06 133 1 0.07 0.10 -0.06 0.07 -0.10 0.02 -0.04 0.12 -0.04 134 7 0.08 -0.01 0.01 -0.02 0.03 0.02 0.06 -0.03 -0.03 135 1 0.09 -0.02 0.02 -0.01 0.03 0.02 0.05 -0.04 -0.03 136 1 0.09 -0.02 0.02 -0.04 0.03 0.03 0.08 -0.04 -0.04 137 6 0.00 0.01 -0.06 -0.00 -0.01 -0.03 0.00 0.03 0.01 138 8 0.01 -0.03 -0.09 -0.02 -0.05 -0.04 0.02 0.05 0.01 139 6 -0.01 0.06 -0.08 -0.01 0.00 -0.04 0.02 0.06 0.01 140 1 -0.02 0.04 -0.09 -0.03 -0.09 -0.03 0.03 0.19 -0.01 141 1 -0.00 0.10 -0.05 0.06 0.06 -0.01 -0.09 -0.00 -0.02 142 1 -0.04 0.09 -0.13 -0.09 0.05 -0.09 0.13 -0.01 0.05 143 7 0.02 -0.04 0.02 0.04 -0.02 0.00 -0.02 -0.01 0.02 144 1 0.02 -0.05 0.02 0.04 -0.03 0.01 -0.01 -0.02 0.02 145 1 0.02 -0.03 0.02 0.06 -0.03 0.01 -0.04 0.00 0.02 146 6 -0.00 0.10 -0.07 -0.13 0.14 -0.05 0.02 -0.02 0.03 147 8 -0.08 0.26 -0.19 -0.20 0.28 -0.17 0.02 -0.02 0.03 148 6 0.05 0.08 -0.05 -0.09 0.10 -0.02 0.02 -0.02 0.02 149 1 0.03 0.05 -0.06 -0.05 0.08 -0.04 0.03 -0.01 0.03 150 1 0.10 0.05 -0.04 -0.09 0.10 -0.02 0.02 -0.02 0.02 151 1 0.07 0.13 -0.05 -0.08 0.11 0.02 0.02 -0.02 0.02 152 7 0.05 -0.11 0.02 0.01 -0.09 0.05 0.01 -0.02 0.01 153 1 0.05 -0.12 0.02 -0.02 -0.08 0.05 0.01 -0.02 0.01 154 1 0.04 -0.14 0.00 0.01 -0.13 0.07 0.01 -0.02 0.01 13 14 15 A A A Frequencies -- 38.4508 40.3321 41.8065 Red. masses -- 5.4325 2.3723 6.0894 Frc consts -- 0.0047 0.0023 0.0063 IR Inten -- 0.8628 1.2895 0.9225 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 0.03 -0.04 0.01 0.00 0.00 -0.02 -0.00 0.00 2 1 -0.11 0.01 -0.06 0.02 0.01 -0.00 -0.02 -0.00 -0.00 3 6 -0.02 0.03 -0.04 0.01 -0.00 0.00 -0.01 -0.00 0.00 4 1 -0.01 0.07 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.01 5 6 -0.02 0.01 -0.05 0.02 -0.00 -0.00 -0.01 -0.01 -0.00 6 1 -0.02 -0.01 -0.06 0.02 0.00 -0.01 -0.01 -0.01 -0.00 7 1 -0.01 0.01 -0.05 0.03 -0.00 -0.00 -0.00 -0.01 0.00 8 6 -0.04 0.01 -0.05 0.02 -0.00 -0.00 -0.01 -0.01 -0.00 9 7 -0.06 0.02 -0.06 0.02 -0.00 -0.01 -0.02 -0.01 -0.00 10 6 -0.03 0.01 -0.04 0.01 0.00 -0.01 -0.02 -0.01 0.00 11 1 -0.04 0.01 -0.04 0.01 0.00 -0.01 -0.02 -0.01 0.00 12 7 0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.01 -0.00 0.00 13 6 0.00 -0.01 -0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 14 1 0.03 -0.02 0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 15 6 0.05 0.00 -0.05 -0.01 0.00 0.01 -0.00 -0.01 0.00 16 8 0.07 0.03 -0.07 -0.00 -0.01 0.02 0.00 -0.00 0.00 17 7 -0.01 0.00 0.01 -0.02 -0.04 0.02 0.09 -0.06 -0.02 18 1 -0.00 -0.01 0.01 -0.00 -0.08 0.01 0.09 -0.05 -0.02 19 6 -0.02 0.03 0.00 -0.04 -0.01 0.00 0.09 -0.07 -0.02 20 1 -0.01 0.03 0.03 -0.05 0.00 0.02 0.08 -0.07 -0.02 21 6 -0.03 0.00 -0.03 -0.03 -0.01 -0.04 0.09 -0.06 -0.01 22 1 -0.03 -0.01 -0.06 -0.01 -0.03 -0.06 0.09 -0.06 -0.00 23 1 -0.03 0.02 -0.04 -0.03 0.02 -0.05 0.10 -0.06 0.00 24 16 -0.01 -0.05 -0.01 -0.02 -0.03 -0.02 0.06 -0.03 0.00 25 6 -0.03 0.06 -0.01 -0.05 0.01 -0.00 0.08 -0.06 -0.02 26 8 -0.04 0.08 -0.00 -0.05 0.02 0.00 0.05 -0.04 -0.02 27 7 -0.03 0.03 -0.03 -0.03 -0.00 0.01 -0.05 0.02 -0.01 28 1 -0.03 0.04 -0.04 -0.02 -0.03 0.05 -0.05 0.01 0.03 29 6 -0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.04 0.04 -0.02 30 1 -0.02 0.01 -0.03 -0.00 -0.00 -0.00 -0.03 0.05 -0.02 31 6 -0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.03 0.04 0.01 32 1 -0.02 -0.01 0.00 -0.01 0.01 0.04 -0.04 0.03 0.01 33 1 -0.01 -0.02 0.00 0.01 -0.00 0.03 -0.02 0.05 0.00 34 16 0.01 -0.01 -0.02 -0.00 0.00 0.02 -0.01 0.04 0.02 35 6 -0.03 0.02 0.00 -0.00 -0.00 0.00 -0.04 0.03 -0.03 36 8 -0.04 0.01 0.01 0.01 -0.01 -0.00 -0.05 0.05 -0.04 37 7 -0.03 0.03 0.00 -0.01 -0.00 0.01 -0.03 0.02 -0.04 38 1 -0.03 0.04 -0.00 -0.02 0.00 0.01 -0.01 0.01 -0.04 39 6 -0.02 0.03 0.01 0.01 -0.00 0.00 -0.03 0.01 -0.06 40 1 -0.02 0.03 0.01 0.02 0.00 0.00 -0.04 0.02 -0.06 41 6 -0.01 0.04 0.01 0.01 0.02 0.01 -0.03 -0.00 -0.06 42 1 -0.00 0.05 0.00 0.00 0.03 0.00 -0.04 -0.02 -0.05 43 1 -0.02 0.04 0.02 0.01 0.02 0.02 -0.04 -0.01 -0.09 44 6 -0.02 0.03 -0.00 0.01 0.01 0.01 -0.03 0.00 -0.05 45 7 -0.07 0.07 -0.07 0.01 0.01 0.01 -0.01 0.01 -0.04 46 6 -0.05 0.04 -0.05 0.00 0.01 0.01 -0.01 0.00 -0.01 47 1 -0.08 0.06 -0.09 0.00 0.00 0.01 0.00 0.00 -0.00 48 7 0.01 -0.02 0.02 0.01 0.01 -0.00 -0.01 -0.00 0.00 49 6 0.03 -0.03 0.05 0.01 0.02 -0.00 -0.03 -0.00 -0.02 50 1 0.07 -0.08 0.11 0.01 0.02 -0.01 -0.04 -0.01 -0.02 51 6 -0.02 0.03 0.01 0.01 -0.02 -0.01 -0.03 0.02 -0.05 52 8 -0.02 0.03 0.01 -0.01 -0.02 -0.01 -0.02 0.01 -0.05 53 26 0.02 -0.03 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.01 54 6 0.01 -0.04 0.02 0.00 -0.01 0.00 -0.03 -0.02 0.02 55 6 0.05 0.00 0.01 0.01 0.01 -0.00 0.04 0.04 0.01 56 6 -0.02 -0.06 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.01 57 6 0.05 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.01 58 7 0.02 -0.02 0.02 0.01 0.00 0.00 -0.01 -0.00 0.02 59 6 0.01 -0.03 0.02 0.00 -0.00 0.00 -0.04 -0.02 0.02 60 6 0.02 -0.02 0.02 -0.00 -0.00 0.01 -0.05 -0.03 0.03 61 6 0.04 -0.00 0.02 0.00 0.00 0.01 -0.03 -0.01 0.02 62 6 0.04 -0.01 0.02 0.01 0.01 0.00 -0.00 0.01 0.02 63 6 0.06 0.02 0.02 -0.00 0.01 0.01 -0.03 -0.02 0.02 64 6 0.02 -0.03 0.02 -0.01 -0.01 0.01 -0.09 -0.06 0.02 65 6 0.02 -0.03 0.01 -0.01 -0.02 -0.00 -0.10 -0.09 -0.03 66 6 0.02 -0.00 0.02 -0.01 0.00 0.00 -0.09 0.02 -0.02 67 8 -0.00 0.05 0.04 -0.01 0.01 -0.01 -0.12 0.08 -0.03 68 8 0.03 -0.03 0.00 -0.00 0.01 0.01 -0.04 0.02 -0.01 69 7 0.02 -0.02 0.02 0.01 0.01 -0.01 0.00 0.01 0.01 70 6 0.04 -0.01 0.02 0.00 0.01 -0.00 0.05 0.05 0.01 71 6 0.04 -0.01 0.02 -0.01 0.01 -0.01 0.08 0.08 0.00 72 6 0.01 -0.03 0.01 -0.01 0.00 -0.01 0.04 0.05 0.00 73 6 0.01 -0.04 0.02 0.00 0.01 -0.01 0.01 0.01 0.01 74 6 0.05 0.01 0.02 -0.01 0.01 -0.00 0.14 0.13 0.00 75 6 -0.00 -0.04 0.01 -0.03 -0.01 -0.01 0.02 0.03 0.00 76 6 -0.01 -0.04 0.03 -0.04 -0.00 0.00 -0.01 0.07 -0.01 77 7 0.01 -0.04 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.01 78 6 -0.02 -0.06 0.01 0.02 0.01 -0.02 -0.01 -0.01 0.01 79 6 -0.03 -0.07 0.02 0.02 0.01 -0.02 -0.01 -0.01 0.01 80 6 -0.00 -0.04 0.02 0.01 0.00 -0.02 -0.01 -0.00 0.01 81 6 0.02 -0.03 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 82 6 -0.08 -0.12 0.03 0.03 0.02 -0.02 -0.01 -0.00 0.01 83 6 0.01 -0.03 0.02 -0.00 -0.01 -0.02 -0.01 0.01 0.01 84 6 0.01 -0.02 0.05 0.01 -0.01 -0.04 0.02 0.00 0.01 85 7 0.02 -0.03 0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.01 86 6 0.05 -0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.01 0.01 87 6 0.08 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 88 6 0.05 -0.00 0.01 0.01 -0.01 0.00 -0.01 -0.02 0.02 89 6 0.02 -0.03 0.02 0.01 -0.00 0.00 -0.01 -0.01 0.02 90 6 0.12 0.05 0.00 0.03 -0.00 -0.01 0.00 -0.01 0.01 91 6 0.06 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 92 6 0.03 0.01 -0.04 0.00 -0.01 0.00 0.06 -0.03 0.04 93 6 -0.01 -0.02 -0.01 -0.00 -0.02 -0.01 0.09 0.01 0.09 94 8 -0.03 -0.05 0.02 -0.01 -0.03 0.01 0.07 0.06 0.08 95 8 -0.02 -0.01 -0.02 0.00 -0.00 -0.04 0.12 -0.02 0.13 96 1 0.12 0.07 -0.03 0.03 -0.00 -0.01 0.00 -0.00 0.01 97 1 0.15 0.05 0.03 0.03 -0.01 -0.01 0.01 -0.02 0.01 98 1 0.14 0.05 0.00 0.03 -0.01 -0.00 -0.00 -0.02 0.01 99 1 -0.13 -0.18 -0.04 0.04 0.04 -0.01 -0.01 -0.00 0.00 100 1 -0.11 -0.15 0.13 0.03 0.03 -0.04 -0.00 -0.01 0.01 101 1 -0.03 -0.07 0.02 0.02 0.01 -0.02 -0.00 0.00 0.01 102 1 0.10 0.01 0.01 -0.01 0.01 -0.01 0.20 0.14 0.02 103 1 0.02 0.06 0.03 -0.02 0.01 0.00 0.12 0.19 -0.03 104 1 0.02 -0.04 0.01 -0.02 -0.00 -0.01 0.14 0.11 0.01 105 1 0.09 0.04 -0.01 -0.00 0.01 0.01 -0.02 -0.02 0.02 106 1 0.06 0.04 0.06 -0.00 0.01 0.01 -0.04 -0.01 0.03 107 1 0.05 -0.01 0.01 0.00 0.01 0.01 -0.04 -0.02 0.02 108 1 -0.01 0.02 -0.07 0.01 -0.00 0.01 0.04 -0.04 0.03 109 1 0.06 0.04 -0.07 -0.01 0.00 0.01 0.09 -0.07 0.04 110 1 0.01 -0.04 0.06 0.02 -0.00 -0.05 0.03 0.01 0.01 111 1 0.01 -0.02 0.06 0.01 -0.02 -0.05 0.02 -0.02 0.00 112 1 0.02 -0.00 0.05 -0.00 -0.02 -0.04 0.02 0.01 0.01 113 1 -0.02 -0.04 0.04 -0.04 0.00 0.00 0.02 0.10 -0.01 114 1 -0.01 -0.04 0.04 -0.05 0.01 0.01 -0.04 0.10 -0.01 115 1 -0.03 -0.04 0.02 -0.06 -0.01 -0.00 -0.04 0.05 -0.00 116 1 0.02 -0.05 0.03 -0.01 -0.04 0.01 -0.11 -0.17 0.01 117 1 0.01 -0.04 -0.01 -0.01 -0.02 -0.02 -0.11 -0.11 -0.13 118 1 0.10 0.03 0.02 0.03 -0.01 0.00 -0.01 -0.02 0.02 119 1 0.05 -0.03 0.05 0.01 -0.02 0.01 0.01 0.03 0.01 120 1 0.02 -0.02 0.03 -0.01 -0.01 0.02 -0.08 -0.05 0.04 121 1 0.01 -0.03 0.03 -0.01 -0.02 0.02 -0.11 -0.07 0.04 122 1 0.07 0.01 0.01 0.02 -0.00 -0.01 -0.01 -0.01 0.00 123 1 -0.04 -0.07 0.01 0.01 0.02 -0.02 -0.01 0.00 0.00 124 1 0.07 0.01 0.01 0.00 0.01 0.00 0.06 0.06 0.01 125 1 -0.00 -0.05 0.02 0.00 -0.01 0.01 -0.03 -0.02 0.02 126 1 0.03 -0.01 0.01 -0.02 -0.03 -0.02 -0.02 -0.00 0.01 127 1 0.00 -0.04 0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.01 128 6 -0.06 0.11 -0.03 0.00 -0.01 0.01 -0.02 0.01 0.01 129 8 0.00 0.16 -0.01 -0.01 -0.02 0.01 -0.01 0.02 0.01 130 6 -0.12 0.14 -0.06 0.01 -0.01 0.01 -0.03 0.01 0.00 131 1 -0.14 0.10 -0.08 0.01 0.00 0.00 -0.03 0.00 0.00 132 1 -0.16 0.16 -0.08 0.02 -0.01 0.01 -0.04 0.02 0.00 133 1 -0.11 0.19 -0.04 -0.00 -0.01 0.01 -0.03 0.02 0.01 134 7 0.08 -0.06 -0.05 -0.03 0.03 -0.00 0.00 -0.01 0.00 135 1 0.06 -0.07 -0.04 -0.03 0.03 -0.01 -0.00 -0.01 0.00 136 1 0.13 -0.08 -0.06 -0.04 0.03 0.00 0.01 -0.01 0.00 137 6 -0.02 -0.01 0.04 0.02 0.02 0.08 0.09 -0.06 -0.03 138 8 -0.04 0.00 0.05 0.02 0.07 0.10 0.09 -0.07 -0.03 139 6 -0.03 -0.05 0.05 0.11 0.02 0.11 0.10 -0.04 -0.03 140 1 -0.04 -0.15 0.07 0.17 0.49 0.08 0.12 0.07 -0.04 141 1 0.05 -0.03 0.05 -0.23 -0.22 -0.02 0.02 -0.09 -0.05 142 1 -0.11 -0.01 0.03 0.51 -0.22 0.32 0.20 -0.09 0.01 143 7 -0.03 0.05 -0.02 -0.06 0.02 -0.01 0.10 -0.08 -0.01 144 1 -0.03 0.05 -0.02 -0.05 0.01 -0.01 0.06 -0.05 -0.02 145 1 -0.01 0.03 -0.01 -0.05 0.00 -0.01 0.10 -0.08 -0.01 146 6 -0.03 0.03 -0.03 -0.04 0.00 -0.02 -0.06 0.01 -0.02 147 8 -0.03 0.02 -0.02 -0.04 0.02 -0.05 -0.06 0.02 -0.06 148 6 -0.03 0.04 -0.03 -0.05 -0.02 0.00 -0.07 -0.03 0.01 149 1 -0.06 0.03 -0.02 -0.02 -0.03 -0.01 0.06 -0.02 -0.03 150 1 -0.01 0.03 -0.02 -0.07 -0.00 0.01 -0.18 0.04 -0.02 151 1 -0.03 0.06 -0.05 -0.05 -0.04 0.02 -0.09 -0.14 0.11 152 7 -0.01 0.01 0.02 0.02 -0.05 -0.02 -0.04 0.04 -0.05 153 1 -0.02 0.01 0.01 0.03 -0.04 -0.02 -0.05 0.05 -0.04 154 1 -0.01 0.01 0.02 0.02 -0.06 -0.03 -0.04 0.05 -0.04 16 17 18 A A A Frequencies -- 46.0114 48.2522 48.9355 Red. masses -- 5.9207 4.7243 2.3956 Frc consts -- 0.0074 0.0065 0.0034 IR Inten -- 3.2193 2.6402 1.5257 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.00 0.00 0.02 0.04 -0.00 -0.02 -0.00 0.01 2 1 0.05 0.01 0.01 0.04 0.05 0.01 -0.02 -0.01 0.02 3 6 0.01 -0.01 0.01 0.01 0.05 -0.01 -0.01 0.01 0.00 4 1 0.01 -0.02 -0.01 0.01 0.06 -0.02 -0.01 0.03 -0.00 5 6 -0.00 -0.01 0.01 -0.00 0.05 0.01 -0.02 0.01 0.02 6 1 0.00 -0.01 0.02 -0.00 0.05 0.02 -0.02 0.01 0.03 7 1 -0.01 -0.01 0.01 -0.02 0.06 0.00 -0.04 0.02 0.01 8 6 -0.00 -0.01 0.00 0.00 0.05 0.01 -0.02 0.01 0.02 9 7 0.01 -0.01 0.01 0.02 0.05 0.01 -0.01 0.01 0.03 10 6 -0.00 -0.01 -0.00 0.03 0.05 0.01 -0.00 0.01 0.03 11 1 -0.00 -0.01 0.00 0.04 0.04 0.01 0.01 0.00 0.03 12 7 -0.02 0.00 -0.01 0.03 0.04 0.01 -0.01 0.00 0.02 13 6 -0.02 0.00 -0.01 0.01 0.04 0.01 -0.02 0.01 0.02 14 1 -0.03 0.01 -0.02 0.01 0.04 0.00 -0.03 0.01 0.01 15 6 -0.01 -0.00 0.02 0.02 0.05 -0.01 0.01 0.00 -0.01 16 8 -0.01 -0.02 0.04 0.05 0.04 0.01 -0.01 0.03 -0.04 17 7 -0.00 0.01 0.00 -0.03 -0.00 -0.04 -0.01 -0.01 -0.02 18 1 0.01 -0.04 -0.01 -0.06 -0.07 -0.03 -0.02 -0.02 -0.02 19 6 -0.02 0.06 -0.02 -0.02 0.01 -0.03 0.01 0.03 -0.02 20 1 -0.03 0.08 0.02 -0.01 0.02 -0.01 -0.02 0.04 -0.01 21 6 -0.01 0.05 -0.07 -0.03 -0.00 -0.04 0.03 0.07 -0.01 22 1 0.00 0.03 -0.12 -0.04 -0.01 -0.06 0.06 0.05 -0.02 23 1 -0.01 0.11 -0.09 -0.02 0.01 -0.04 0.04 0.09 -0.01 24 16 -0.00 -0.01 -0.03 -0.03 -0.04 -0.02 0.01 0.10 -0.01 25 6 -0.03 0.10 -0.03 -0.01 0.04 -0.06 0.04 0.01 -0.03 26 8 -0.02 0.10 -0.03 0.04 0.03 -0.05 0.05 0.01 -0.03 27 7 0.04 -0.03 -0.05 -0.01 0.02 0.04 0.00 -0.01 -0.01 28 1 0.06 -0.04 -0.06 -0.01 0.03 -0.00 0.01 -0.01 -0.01 29 6 0.03 -0.05 -0.04 -0.04 0.01 0.04 -0.01 -0.00 -0.01 30 1 0.01 -0.06 -0.03 -0.05 0.02 0.05 -0.01 -0.00 -0.00 31 6 0.01 -0.04 -0.08 -0.05 0.00 0.02 -0.01 -0.00 -0.02 32 1 0.03 -0.04 -0.10 -0.04 -0.01 0.00 -0.01 -0.01 -0.04 33 1 -0.01 -0.04 -0.08 -0.07 0.01 0.01 -0.03 0.00 -0.03 34 16 -0.00 -0.04 -0.07 -0.03 0.00 0.02 -0.01 -0.00 -0.01 35 6 0.05 -0.04 -0.02 -0.04 0.01 0.03 -0.01 -0.00 -0.01 36 8 0.07 -0.07 -0.01 -0.06 0.02 0.03 -0.02 -0.00 -0.01 37 7 0.03 -0.01 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.02 38 1 0.01 0.01 -0.01 0.01 -0.00 0.01 0.02 -0.01 -0.02 39 6 0.02 -0.01 0.03 0.03 -0.00 -0.02 0.00 -0.01 -0.03 40 1 0.05 -0.03 0.05 0.04 0.02 -0.03 -0.00 -0.01 -0.03 41 6 0.01 0.01 0.06 0.04 0.01 -0.02 0.00 -0.02 -0.03 42 1 -0.00 0.04 0.04 0.04 0.00 -0.02 0.00 -0.02 -0.02 43 1 -0.01 0.02 0.09 0.05 0.01 -0.03 -0.00 -0.02 -0.04 44 6 0.01 -0.01 0.07 0.03 0.02 -0.03 0.00 -0.01 -0.02 45 7 0.02 -0.05 0.10 0.01 0.05 -0.07 -0.00 0.00 -0.04 46 6 0.02 -0.04 0.08 0.02 0.05 -0.06 0.00 0.00 -0.02 47 1 0.02 -0.06 0.10 0.01 0.06 -0.08 0.00 0.01 -0.03 48 7 0.00 -0.01 0.03 0.04 0.01 -0.01 0.01 -0.01 -0.00 49 6 -0.00 0.01 0.02 0.05 -0.00 0.00 0.01 -0.02 -0.00 50 1 -0.01 0.04 -0.01 0.06 -0.03 0.03 0.01 -0.04 0.01 51 6 0.01 0.01 0.01 0.04 -0.05 -0.01 0.00 -0.01 -0.02 52 8 -0.02 0.06 -0.00 0.04 -0.05 -0.01 0.01 0.00 -0.02 53 26 -0.01 0.00 0.00 0.04 0.02 -0.00 -0.00 -0.01 0.01 54 6 -0.02 0.01 -0.02 0.03 0.01 0.00 0.01 0.01 0.00 55 6 0.03 0.01 -0.02 0.00 -0.01 0.00 -0.02 -0.03 0.01 56 6 -0.02 -0.02 0.02 0.01 -0.00 0.00 -0.00 -0.01 0.02 57 6 -0.03 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.02 58 7 -0.00 0.00 -0.02 0.03 0.02 0.00 0.00 -0.00 0.01 59 6 -0.02 0.00 -0.02 0.02 0.01 0.00 0.01 0.00 0.00 60 6 -0.02 -0.01 -0.03 -0.01 -0.02 0.00 0.00 -0.00 -0.00 61 6 0.00 -0.01 -0.03 -0.02 -0.03 0.00 -0.01 -0.02 0.00 62 6 0.01 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.02 0.01 63 6 0.01 -0.01 -0.04 -0.06 -0.07 0.00 -0.03 -0.04 -0.00 64 6 -0.04 -0.02 -0.05 -0.05 -0.05 0.00 0.02 0.01 -0.00 65 6 -0.04 -0.04 -0.05 -0.05 -0.09 -0.04 0.02 0.02 0.01 66 6 -0.05 -0.01 -0.04 -0.05 0.00 -0.03 0.02 0.00 0.01 67 8 -0.08 0.08 0.03 -0.07 0.03 -0.03 0.03 -0.03 -0.01 68 8 -0.03 -0.10 -0.09 -0.03 0.03 -0.00 0.00 0.03 0.02 69 7 0.01 0.00 0.00 0.03 0.01 0.00 -0.00 -0.01 0.01 70 6 0.04 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.02 0.01 71 6 0.05 0.01 -0.00 -0.01 -0.02 0.00 0.01 -0.01 0.01 72 6 0.04 0.01 0.01 -0.00 -0.01 0.00 0.03 0.01 0.01 73 6 0.01 -0.00 0.01 0.02 0.00 0.00 0.01 -0.00 0.01 74 6 0.06 0.02 -0.01 -0.03 -0.03 0.01 0.00 -0.01 0.01 75 6 0.04 -0.00 0.01 -0.01 -0.03 0.01 0.06 0.04 0.00 76 6 0.03 -0.04 0.05 -0.02 -0.04 0.03 0.09 -0.01 0.02 77 7 -0.02 -0.01 0.01 0.02 0.01 -0.00 -0.01 -0.01 0.02 78 6 -0.03 -0.02 0.02 0.01 -0.00 0.00 -0.01 -0.02 0.02 79 6 -0.05 -0.03 0.03 -0.01 -0.02 0.00 -0.03 -0.02 0.02 80 6 -0.03 -0.01 0.02 -0.02 -0.02 0.00 -0.02 -0.01 0.02 81 6 -0.02 -0.00 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.02 82 6 -0.09 -0.07 0.04 -0.03 -0.04 0.01 -0.04 -0.04 0.03 83 6 -0.01 0.01 0.02 -0.03 -0.03 0.01 -0.01 -0.00 0.02 84 6 -0.04 0.02 0.08 -0.01 -0.03 -0.01 -0.01 0.00 0.05 85 7 -0.03 0.00 -0.00 0.04 0.02 -0.00 0.00 0.01 0.01 86 6 -0.03 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 87 6 -0.04 0.01 -0.00 -0.02 -0.03 0.01 -0.02 -0.01 0.01 88 6 -0.03 0.02 -0.01 -0.01 -0.03 0.01 -0.01 0.00 0.01 89 6 -0.03 0.01 -0.01 0.03 0.01 0.00 0.00 0.01 0.01 90 6 -0.05 0.02 0.00 -0.07 -0.08 0.01 -0.04 -0.02 0.02 91 6 -0.02 0.04 -0.03 -0.04 -0.06 0.03 -0.02 -0.00 0.01 92 6 0.03 0.02 -0.03 -0.02 -0.06 0.13 -0.02 -0.00 0.02 93 6 0.04 0.06 0.05 0.03 -0.04 0.02 -0.01 -0.00 -0.01 94 8 0.06 0.12 -0.00 0.05 -0.04 -0.00 -0.01 -0.01 -0.02 95 8 0.04 0.00 0.15 0.05 -0.02 -0.03 -0.02 0.01 -0.03 96 1 -0.05 0.02 0.01 -0.07 -0.09 0.05 -0.04 -0.03 0.03 97 1 -0.05 0.02 0.01 -0.09 -0.08 -0.03 -0.06 -0.02 0.01 98 1 -0.05 0.03 -0.00 -0.09 -0.10 0.01 -0.05 -0.02 0.01 99 1 -0.10 -0.11 0.01 -0.06 -0.07 -0.03 -0.06 -0.07 0.01 100 1 -0.12 -0.07 0.08 -0.04 -0.06 0.07 -0.06 -0.05 0.07 101 1 -0.08 -0.06 0.04 0.00 -0.01 0.00 -0.03 -0.03 0.03 102 1 0.13 0.03 -0.02 -0.03 -0.04 -0.01 0.01 -0.01 0.01 103 1 0.03 0.08 0.02 -0.03 -0.04 0.03 -0.00 -0.00 0.03 104 1 0.03 -0.04 -0.01 -0.04 -0.05 -0.00 -0.01 -0.02 0.01 105 1 0.06 -0.01 -0.06 -0.09 -0.09 0.04 -0.06 -0.06 0.03 106 1 -0.01 0.03 0.00 -0.07 -0.09 -0.05 -0.02 -0.07 -0.04 107 1 -0.03 -0.06 -0.05 -0.04 -0.05 0.01 -0.01 -0.01 0.00 108 1 -0.02 0.01 -0.08 0.08 -0.05 0.22 0.01 -0.00 0.05 109 1 0.09 -0.02 -0.06 -0.13 -0.08 0.20 -0.06 0.00 0.04 110 1 -0.07 -0.02 0.09 0.01 -0.02 -0.01 -0.02 -0.01 0.05 111 1 -0.04 0.04 0.10 -0.01 -0.05 -0.02 -0.01 0.00 0.06 112 1 -0.03 0.04 0.08 -0.01 -0.03 -0.01 -0.00 0.02 0.05 113 1 0.00 -0.06 0.06 -0.04 -0.05 0.03 0.05 -0.04 0.03 114 1 0.06 -0.04 0.08 -0.01 -0.03 0.05 0.12 -0.04 0.03 115 1 0.03 -0.04 0.05 -0.03 -0.04 0.03 0.11 0.02 0.01 116 1 -0.04 -0.07 -0.03 -0.06 -0.17 0.00 0.02 0.05 -0.00 117 1 -0.03 -0.05 -0.09 -0.05 -0.11 -0.13 0.01 0.03 0.04 118 1 -0.05 0.04 -0.03 -0.08 -0.12 0.01 -0.03 -0.01 0.00 119 1 -0.01 0.07 -0.05 -0.03 -0.03 -0.01 -0.02 -0.00 -0.00 120 1 -0.05 -0.03 -0.06 -0.05 -0.04 0.01 0.02 0.01 -0.01 121 1 -0.05 -0.00 -0.05 -0.08 -0.05 0.02 0.02 0.01 -0.01 122 1 -0.03 0.01 0.02 -0.02 -0.03 0.00 -0.02 -0.01 0.02 123 1 -0.02 -0.03 0.03 0.00 -0.01 0.00 -0.00 -0.01 0.02 124 1 0.05 0.01 -0.02 -0.01 -0.02 0.01 -0.02 -0.04 0.01 125 1 -0.02 0.02 -0.03 0.02 0.00 0.01 0.01 0.02 -0.00 126 1 0.04 0.05 0.02 -0.04 -0.04 0.01 0.00 0.01 0.02 127 1 0.06 0.02 0.02 -0.01 -0.02 0.01 0.10 0.07 -0.00 128 6 0.03 -0.04 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 129 8 0.01 -0.06 -0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.01 130 6 0.07 -0.05 0.01 0.03 -0.01 0.02 -0.01 0.00 0.01 131 1 0.08 -0.01 0.01 0.03 0.01 0.02 -0.02 -0.02 0.02 132 1 0.10 -0.07 0.02 0.05 -0.02 0.04 -0.03 0.01 0.00 133 1 0.05 -0.07 0.01 0.01 -0.04 0.01 0.00 0.01 -0.00 134 7 -0.02 0.03 0.02 -0.01 0.06 -0.03 0.05 -0.04 0.01 135 1 -0.02 0.04 0.02 -0.02 0.07 -0.03 0.06 -0.06 0.02 136 1 -0.03 0.03 0.04 -0.01 0.06 -0.03 0.07 -0.05 -0.00 137 6 -0.01 -0.00 0.06 -0.00 0.03 -0.03 -0.02 -0.02 -0.01 138 8 -0.03 0.05 0.10 0.05 0.10 -0.02 -0.02 -0.01 -0.01 139 6 -0.00 -0.09 0.09 -0.06 -0.04 -0.03 0.00 -0.04 0.00 140 1 -0.01 -0.16 0.12 -0.09 -0.27 -0.02 0.06 0.42 -0.08 141 1 0.06 -0.10 0.06 0.10 0.04 0.00 -0.36 -0.28 -0.13 142 1 -0.06 -0.07 0.11 -0.26 0.06 -0.09 0.38 -0.28 0.24 143 7 -0.05 0.11 -0.05 -0.04 0.06 -0.08 0.05 0.00 -0.04 144 1 -0.04 0.11 -0.05 -0.01 0.04 -0.08 0.05 0.01 -0.04 145 1 -0.04 0.09 -0.05 -0.05 0.05 -0.08 0.03 0.01 -0.04 146 6 0.05 0.01 -0.06 0.01 0.02 0.08 0.01 0.00 -0.00 147 8 0.03 0.03 -0.05 0.01 0.00 0.13 0.00 0.01 0.00 148 6 0.07 0.02 -0.07 0.04 0.05 0.05 0.02 0.00 -0.00 149 1 -0.07 -0.02 -0.04 -0.01 0.05 0.07 -0.01 -0.01 0.00 150 1 0.19 -0.05 -0.02 0.08 0.01 0.05 0.05 -0.02 0.01 151 1 0.09 0.14 -0.16 0.05 0.10 0.02 0.03 0.04 -0.02 152 7 0.04 -0.04 -0.01 0.05 -0.10 -0.01 0.00 -0.02 -0.02 153 1 0.06 -0.07 -0.01 0.03 -0.08 -0.01 -0.00 -0.02 -0.02 154 1 0.03 -0.04 -0.03 0.05 -0.14 -0.01 0.00 -0.02 -0.01 19 20 21 A A A Frequencies -- 49.6401 54.0921 55.1686 Red. masses -- 5.1908 3.5636 5.9642 Frc consts -- 0.0075 0.0061 0.0107 IR Inten -- 1.2407 6.6786 2.9249 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.01 0.01 -0.02 -0.02 0.02 0.07 0.08 -0.05 2 1 -0.00 0.01 0.02 -0.03 -0.02 0.03 0.10 0.10 -0.04 3 6 -0.00 0.03 0.00 -0.02 -0.00 0.01 0.03 0.06 -0.04 4 1 -0.00 0.04 -0.00 -0.02 0.01 0.01 0.02 0.07 -0.09 5 6 -0.01 0.04 0.02 -0.02 0.01 0.02 -0.03 0.03 -0.03 6 1 -0.01 0.04 0.03 -0.02 0.01 0.03 -0.03 0.01 0.01 7 1 -0.03 0.04 0.01 -0.03 0.01 0.02 -0.06 0.03 -0.04 8 6 -0.00 0.03 0.03 -0.01 0.00 0.03 -0.05 0.04 -0.05 9 7 0.02 0.03 0.04 0.01 0.00 0.04 -0.07 0.05 -0.07 10 6 0.02 0.02 0.03 0.01 0.00 0.03 -0.05 0.04 -0.05 11 1 0.04 0.02 0.04 0.02 0.00 0.03 -0.05 0.04 -0.06 12 7 0.01 0.02 0.02 -0.01 0.00 0.01 -0.02 0.02 -0.02 13 6 -0.01 0.03 0.02 -0.02 0.01 0.01 -0.02 0.02 -0.03 14 1 -0.02 0.03 0.00 -0.03 0.01 0.00 0.00 0.01 -0.01 15 6 0.01 0.02 -0.02 -0.00 -0.00 -0.01 0.04 0.05 0.02 16 8 -0.00 0.05 -0.04 -0.05 0.04 -0.05 0.20 -0.07 0.15 17 7 0.01 0.03 0.06 0.02 -0.05 0.03 0.04 -0.01 0.02 18 1 0.04 0.11 0.05 -0.00 -0.15 0.03 0.06 0.02 0.02 19 6 -0.01 -0.01 0.05 0.02 -0.02 0.02 0.03 -0.01 0.02 20 1 0.01 -0.03 0.02 0.01 -0.00 0.05 0.04 -0.02 0.01 21 6 -0.02 -0.03 0.06 0.03 -0.01 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0.08 -0.02 -0.03 0.10 -0.05 143 7 -0.02 -0.04 0.03 0.02 -0.08 0.07 -0.00 -0.01 0.03 144 1 -0.02 -0.04 0.04 0.02 -0.08 0.07 -0.01 0.02 0.01 145 1 -0.02 -0.02 0.03 0.02 -0.08 0.07 -0.03 -0.02 0.03 146 6 0.01 -0.02 0.02 -0.02 0.02 -0.04 -0.02 0.02 0.03 147 8 -0.01 0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.02 0.01 148 6 0.03 -0.06 0.06 -0.01 0.03 -0.05 -0.04 0.01 0.04 149 1 -0.10 -0.13 0.07 0.15 0.09 -0.08 0.02 0.02 0.03 150 1 0.15 -0.12 0.15 -0.12 0.10 -0.14 -0.09 0.04 0.02 151 1 0.05 0.05 -0.01 -0.02 -0.07 0.06 -0.05 -0.05 0.07 152 7 -0.01 -0.02 -0.05 -0.00 0.01 -0.02 0.13 -0.13 -0.13 153 1 -0.01 -0.02 -0.05 -0.02 0.02 -0.01 0.18 -0.14 -0.12 154 1 -0.01 -0.02 -0.05 0.00 -0.01 0.00 0.11 -0.16 -0.19 28 29 30 A A A Frequencies -- 75.3249 76.6779 78.9591 Red. masses -- 4.7168 6.1736 5.2448 Frc consts -- 0.0158 0.0214 0.0193 IR Inten -- 3.7050 0.8496 0.4363 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.06 -0.04 -0.03 -0.03 0.03 0.02 0.02 -0.03 2 1 0.07 0.07 -0.05 -0.04 -0.04 0.04 0.04 0.03 -0.04 3 6 0.01 0.02 -0.03 -0.01 -0.00 0.02 0.01 -0.01 -0.02 4 1 0.01 0.00 -0.04 -0.01 0.01 0.02 0.01 -0.02 -0.02 5 6 0.01 -0.01 -0.05 -0.02 0.01 0.04 0.02 -0.02 -0.03 6 1 0.01 -0.01 -0.05 -0.02 0.02 0.05 0.02 -0.02 -0.05 7 1 0.02 -0.03 -0.04 -0.04 0.03 0.03 0.03 -0.03 -0.03 8 6 -0.00 0.00 -0.07 -0.01 0.01 0.05 0.01 -0.01 -0.04 9 7 -0.06 0.02 -0.11 0.04 -0.01 0.08 -0.01 -0.01 -0.06 10 6 -0.05 0.02 -0.10 0.04 -0.01 0.07 -0.01 -0.00 -0.05 11 1 -0.08 0.03 -0.12 0.07 -0.02 0.09 -0.02 -0.00 -0.06 12 7 0.01 -0.00 -0.05 -0.01 0.01 0.02 0.00 -0.01 -0.04 13 6 0.04 -0.02 -0.03 -0.04 0.02 0.01 0.02 -0.01 -0.04 14 1 0.09 -0.04 0.01 -0.09 0.03 -0.02 0.03 -0.02 -0.02 15 6 0.01 0.01 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.01 16 8 -0.08 0.03 -0.01 0.05 -0.01 0.01 -0.04 -0.01 0.00 17 7 0.03 -0.02 0.00 0.04 0.03 -0.00 -0.06 -0.00 -0.02 18 1 0.04 -0.01 -0.00 0.06 0.06 -0.01 -0.08 -0.05 -0.01 19 6 0.03 -0.02 -0.00 0.05 0.04 -0.00 -0.07 0.00 -0.02 20 1 0.02 -0.02 -0.01 0.08 0.03 0.02 -0.10 0.01 -0.04 21 6 0.03 -0.01 0.01 0.01 -0.01 0.00 -0.04 0.03 -0.04 22 1 0.04 -0.01 0.01 -0.03 0.00 0.00 -0.01 0.01 -0.06 23 1 0.04 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.06 -0.06 24 16 0.01 0.02 0.01 0.03 -0.05 0.01 -0.04 0.02 -0.04 25 6 0.02 -0.02 0.00 0.05 0.07 -0.03 -0.06 -0.04 0.00 26 8 -0.00 -0.00 -0.00 0.09 0.07 -0.02 -0.07 -0.06 -0.01 27 7 -0.01 0.01 -0.02 0.00 -0.02 0.03 0.02 -0.01 0.04 28 1 -0.02 0.03 -0.06 0.03 -0.07 0.10 0.02 -0.01 0.06 29 6 -0.02 -0.00 -0.02 0.02 -0.00 0.03 0.04 0.00 0.03 30 1 -0.02 -0.00 -0.02 0.01 -0.01 0.03 0.04 0.01 0.03 31 6 -0.02 -0.01 -0.03 0.01 0.02 0.02 0.04 0.02 0.05 32 1 -0.02 -0.02 -0.03 0.02 0.03 0.02 0.04 0.03 0.06 33 1 -0.03 -0.00 -0.03 0.02 0.01 0.03 0.06 0.01 0.05 34 16 -0.01 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.02 0.03 35 6 -0.02 0.00 -0.01 0.03 -0.01 0.02 0.03 0.00 0.01 36 8 0.00 -0.01 -0.01 0.03 -0.01 0.02 0.00 0.02 0.01 37 7 -0.03 0.01 -0.00 0.04 -0.01 0.01 0.03 -0.02 0.00 38 1 -0.03 0.02 -0.01 0.05 -0.01 0.01 0.02 -0.04 0.02 39 6 -0.00 0.02 -0.00 0.02 -0.01 0.01 0.01 -0.03 -0.01 40 1 0.04 0.02 0.01 0.00 -0.01 0.01 -0.05 -0.02 -0.02 41 6 -0.02 0.05 0.03 0.02 -0.03 -0.00 0.03 -0.07 -0.04 42 1 -0.03 0.07 0.01 0.03 -0.04 0.01 0.04 -0.10 -0.02 43 1 -0.01 0.05 0.05 0.02 -0.04 -0.01 0.03 -0.07 -0.08 44 6 -0.02 0.05 0.03 0.02 -0.03 -0.01 0.03 -0.05 -0.04 45 7 -0.03 0.05 0.02 0.03 -0.04 0.00 0.05 -0.05 -0.03 46 6 -0.03 0.04 0.01 0.01 -0.02 -0.02 0.05 -0.04 -0.02 47 1 -0.04 0.04 0.01 0.02 -0.02 -0.02 0.06 -0.03 -0.00 48 7 -0.01 0.03 0.02 -0.00 -0.00 -0.05 0.02 -0.02 -0.03 49 6 -0.01 0.04 0.03 -0.00 -0.01 -0.04 0.00 -0.03 -0.05 50 1 0.00 0.04 0.03 -0.01 0.01 -0.06 -0.01 -0.02 -0.05 51 6 -0.01 -0.02 -0.03 0.02 0.02 0.02 0.02 0.00 0.04 52 8 -0.05 0.02 -0.04 0.02 0.06 0.02 0.10 -0.13 0.07 53 26 0.00 0.01 -0.00 -0.01 0.00 -0.02 0.01 -0.00 -0.02 54 6 -0.04 -0.02 0.01 -0.03 -0.01 -0.02 -0.02 -0.01 -0.02 55 6 -0.03 -0.02 0.00 -0.03 -0.02 -0.02 0.04 0.02 -0.02 56 6 0.03 0.03 0.00 -0.03 -0.02 -0.02 -0.02 -0.03 0.01 57 6 0.02 0.03 0.00 0.02 0.03 -0.03 0.02 0.04 -0.01 58 7 -0.01 -0.00 0.00 -0.02 0.00 -0.02 0.01 0.01 -0.02 59 6 -0.02 -0.00 0.00 -0.01 0.00 -0.02 0.00 -0.00 -0.02 60 6 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.00 -0.02 61 6 -0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.00 -0.02 62 6 -0.01 -0.01 0.00 -0.02 -0.01 -0.02 0.02 0.01 -0.02 63 6 0.02 0.02 -0.00 -0.01 0.01 -0.02 -0.03 -0.02 -0.02 64 6 0.01 0.02 -0.00 0.01 0.03 -0.02 0.00 -0.01 -0.01 65 6 0.00 0.04 0.01 0.01 0.06 0.01 0.01 -0.02 0.02 66 6 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.04 67 8 0.01 0.00 0.01 0.02 -0.00 0.02 0.01 -0.03 0.02 68 8 0.01 -0.04 -0.03 0.00 -0.03 -0.02 -0.03 0.08 0.08 69 7 0.01 0.01 -0.00 -0.03 -0.02 -0.02 0.01 -0.00 -0.01 70 6 -0.02 -0.02 0.00 -0.03 -0.02 -0.02 0.04 0.02 -0.01 71 6 -0.03 -0.03 0.00 -0.03 -0.03 -0.02 0.05 0.02 -0.01 72 6 0.01 -0.00 0.00 -0.03 -0.02 -0.02 0.02 -0.00 -0.00 73 6 0.03 0.02 0.00 -0.03 -0.02 -0.02 -0.00 -0.02 -0.00 74 6 -0.09 -0.09 0.00 -0.03 -0.04 -0.03 0.08 0.07 -0.01 75 6 0.03 0.00 0.01 -0.02 -0.02 -0.01 0.01 -0.00 -0.01 76 6 0.05 -0.03 0.02 -0.01 0.00 -0.05 -0.00 -0.03 0.03 77 7 0.01 0.02 0.00 -0.01 0.01 -0.02 0.00 -0.00 -0.00 78 6 0.01 0.02 0.00 -0.02 -0.01 -0.02 -0.01 -0.02 0.01 79 6 -0.01 0.00 0.01 -0.02 -0.00 -0.02 -0.01 -0.02 0.02 80 6 -0.01 0.01 0.01 0.00 0.02 -0.02 0.02 0.02 0.02 81 6 0.00 0.02 0.00 0.01 0.02 -0.03 0.02 0.03 -0.00 82 6 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 -0.04 -0.06 0.04 83 6 -0.01 0.00 0.01 -0.01 0.02 -0.01 0.01 0.05 0.03 84 6 -0.03 0.01 0.01 -0.01 0.02 -0.01 -0.01 0.06 0.09 85 7 -0.02 -0.00 0.00 0.00 0.02 -0.02 -0.00 0.01 -0.02 86 6 0.01 0.02 0.00 0.01 0.03 -0.03 0.00 0.02 -0.01 87 6 0.02 0.03 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 88 6 -0.01 -0.00 0.01 -0.03 -0.02 -0.02 -0.03 -0.01 -0.02 89 6 -0.03 -0.01 0.01 -0.02 0.00 -0.02 -0.02 -0.01 -0.02 90 6 0.08 0.07 -0.01 0.02 0.01 -0.03 -0.01 0.03 -0.01 91 6 -0.02 -0.02 0.02 -0.04 -0.04 -0.01 -0.05 -0.02 -0.02 92 6 -0.02 -0.03 0.06 -0.03 -0.05 0.03 -0.03 -0.03 0.00 93 6 -0.01 -0.01 0.06 -0.02 -0.02 0.10 -0.01 0.00 0.04 94 8 -0.08 -0.03 0.16 -0.18 -0.04 0.30 -0.08 0.01 0.12 95 8 0.09 0.02 -0.03 0.17 0.03 -0.05 0.09 0.02 -0.01 96 1 0.07 0.15 -0.03 0.01 0.07 -0.02 -0.01 0.08 0.00 97 1 0.16 0.06 0.01 0.07 -0.00 -0.04 0.04 0.02 -0.02 98 1 0.06 0.05 -0.00 -0.02 -0.02 -0.02 -0.04 0.01 -0.01 99 1 -0.04 -0.04 -0.01 -0.04 -0.05 -0.03 -0.06 -0.10 0.01 100 1 -0.04 -0.02 0.05 -0.05 -0.03 0.01 -0.07 -0.07 0.10 101 1 -0.02 -0.00 0.01 -0.03 -0.02 -0.01 -0.03 -0.04 0.05 102 1 -0.20 -0.10 -0.01 -0.12 -0.05 -0.01 0.25 0.08 -0.03 103 1 -0.04 -0.20 0.01 0.01 -0.12 -0.07 0.01 0.21 0.04 104 1 -0.06 -0.04 0.00 0.02 0.03 -0.01 0.01 -0.05 -0.02 105 1 0.04 0.04 -0.02 0.00 0.01 -0.03 -0.06 -0.04 0.01 106 1 0.03 0.04 0.03 -0.00 0.01 -0.01 -0.03 -0.04 -0.06 107 1 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 108 1 -0.01 -0.01 0.07 -0.06 -0.02 0.00 -0.04 -0.02 -0.00 109 1 -0.03 -0.04 0.07 0.02 -0.08 0.01 -0.01 -0.06 0.00 110 1 -0.03 -0.00 0.01 -0.00 0.02 0.00 -0.01 0.02 0.12 111 1 -0.03 0.01 0.01 -0.01 0.02 -0.02 -0.01 0.08 0.08 112 1 -0.03 0.01 0.01 -0.03 0.03 0.00 -0.03 0.09 0.12 113 1 0.04 -0.06 0.01 0.03 0.02 -0.07 -0.05 -0.04 0.05 114 1 0.06 -0.04 0.03 -0.04 0.01 -0.07 0.03 -0.04 0.05 115 1 0.07 -0.03 0.04 -0.00 -0.01 -0.03 -0.01 -0.01 0.00 116 1 0.00 0.09 -0.02 0.02 0.11 -0.02 0.03 -0.05 0.04 117 1 -0.00 0.06 0.06 0.01 0.07 0.07 0.02 -0.03 -0.02 118 1 -0.04 -0.05 0.01 -0.07 -0.06 -0.01 -0.09 -0.03 -0.03 119 1 -0.02 -0.01 0.01 -0.03 -0.01 -0.03 -0.04 0.01 -0.05 120 1 0.02 0.02 -0.00 0.02 0.02 -0.02 -0.02 -0.01 -0.01 121 1 0.02 0.01 -0.00 0.04 0.03 -0.03 0.02 0.00 -0.02 122 1 0.03 0.04 -0.00 0.03 0.04 -0.03 0.04 0.06 -0.00 123 1 0.03 0.03 0.00 -0.04 -0.02 -0.02 -0.04 -0.05 0.01 124 1 -0.04 -0.03 0.01 -0.04 -0.02 -0.02 0.06 0.03 -0.02 125 1 -0.05 -0.03 0.01 -0.05 -0.03 -0.01 -0.04 -0.02 -0.02 126 1 -0.00 0.01 0.01 -0.02 0.02 -0.02 0.03 0.09 0.02 127 1 0.05 0.03 0.02 -0.05 -0.04 -0.00 0.04 0.02 -0.02 128 6 -0.02 -0.03 -0.00 0.02 0.02 0.00 -0.01 -0.02 -0.00 129 8 -0.12 -0.13 0.04 0.08 0.08 -0.03 -0.06 -0.06 0.03 130 6 0.04 -0.03 -0.01 -0.02 0.01 0.01 0.02 0.00 -0.02 131 1 0.07 0.20 -0.14 -0.04 -0.15 0.11 0.03 0.12 -0.09 132 1 0.28 -0.15 0.06 -0.19 0.09 -0.02 0.14 -0.07 0.01 133 1 -0.17 -0.13 0.06 0.12 0.07 -0.04 -0.09 -0.04 0.03 134 7 0.12 -0.01 0.11 -0.07 0.01 -0.07 0.05 -0.01 0.05 135 1 0.18 -0.02 0.11 -0.11 0.01 -0.07 0.08 -0.00 0.05 136 1 0.14 -0.02 0.14 -0.08 0.01 -0.09 0.05 -0.01 0.07 137 6 0.03 -0.01 -0.00 0.00 -0.02 0.00 -0.03 0.03 -0.01 138 8 0.03 -0.03 -0.01 -0.05 -0.07 0.01 0.01 0.09 0.00 139 6 0.05 0.01 -0.00 0.04 -0.01 0.02 -0.06 -0.01 -0.01 140 1 0.04 -0.04 0.02 0.04 0.00 0.04 -0.06 0.01 -0.03 141 1 0.10 0.05 0.02 0.05 -0.01 0.01 -0.09 -0.04 -0.03 142 1 0.02 0.04 -0.05 0.06 -0.01 0.00 -0.06 -0.02 0.04 143 7 0.04 -0.04 0.00 0.01 0.10 -0.06 -0.05 -0.03 0.03 144 1 0.01 -0.02 -0.01 0.02 0.10 -0.06 -0.01 -0.08 0.05 145 1 0.04 -0.04 0.00 -0.00 0.09 -0.06 -0.03 -0.03 0.04 146 6 0.01 0.00 -0.00 -0.01 -0.02 0.01 0.01 0.01 0.00 147 8 0.01 -0.01 0.03 -0.02 0.02 -0.04 0.01 0.02 -0.02 148 6 0.02 0.02 -0.02 -0.01 -0.07 0.06 -0.02 0.02 -0.01 149 1 0.05 0.04 -0.02 -0.24 -0.19 0.10 0.07 0.07 -0.02 150 1 0.01 0.02 -0.04 0.17 -0.17 0.22 -0.10 0.07 -0.06 151 1 0.02 0.01 0.01 0.02 0.09 -0.08 -0.03 -0.06 0.04 152 7 0.04 -0.11 -0.06 0.01 0.01 0.03 -0.07 0.19 0.07 153 1 0.05 -0.11 -0.05 0.01 -0.02 0.02 -0.09 0.22 0.08 154 1 0.03 -0.14 -0.09 0.01 0.03 0.03 -0.04 0.23 0.13 31 32 33 A A A Frequencies -- 81.9464 89.2885 91.0321 Red. masses -- 3.1974 3.8983 4.5325 Frc consts -- 0.0127 0.0183 0.0221 IR Inten -- 0.5811 0.8943 3.3029 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.01 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.02 2 1 -0.04 -0.02 0.04 -0.01 -0.01 0.01 -0.01 -0.02 0.03 3 6 -0.03 0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 4 1 -0.03 0.04 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.02 5 6 -0.06 0.02 0.04 -0.02 -0.01 0.01 0.01 0.01 0.02 6 1 -0.06 0.02 0.07 -0.02 -0.01 0.02 0.01 0.01 0.01 7 1 -0.09 0.02 0.03 -0.03 -0.01 0.01 0.01 0.01 0.02 8 6 -0.04 0.01 0.04 -0.02 -0.01 0.01 0.01 0.01 0.02 9 7 -0.01 0.01 0.05 0.00 -0.01 0.02 0.03 0.00 0.03 10 6 0.00 0.00 0.04 -0.00 -0.01 0.01 0.01 0.01 0.01 11 1 0.02 0.00 0.05 0.01 -0.01 0.01 0.02 0.01 0.01 12 7 -0.01 -0.00 0.03 -0.02 -0.00 -0.01 -0.01 0.02 -0.01 13 6 -0.04 0.00 0.02 -0.03 0.00 -0.01 -0.01 0.02 -0.01 14 1 -0.06 -0.00 0.01 -0.05 0.01 -0.03 -0.03 0.02 -0.02 15 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 16 8 0.05 -0.00 0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 17 7 0.00 -0.02 -0.01 0.02 0.00 -0.00 0.02 -0.02 -0.03 18 1 0.01 -0.02 -0.02 0.04 0.01 -0.01 0.01 -0.04 -0.03 19 6 -0.02 -0.01 -0.02 0.02 0.01 -0.01 0.01 -0.02 -0.04 20 1 -0.04 -0.01 -0.04 0.02 0.01 -0.00 -0.01 -0.02 -0.05 21 6 0.01 0.01 -0.05 0.02 0.01 -0.00 0.02 -0.00 -0.06 22 1 0.04 -0.01 -0.06 0.02 0.01 -0.01 0.04 -0.02 -0.08 23 1 0.01 0.04 -0.05 0.03 0.02 -0.00 0.03 0.03 -0.06 24 16 -0.00 0.02 -0.04 0.00 0.01 0.01 -0.01 -0.01 -0.04 25 6 -0.04 -0.03 -0.00 0.03 0.01 -0.01 -0.03 -0.03 -0.01 26 8 -0.10 0.01 -0.01 0.02 0.03 -0.01 -0.11 -0.00 -0.03 27 7 0.00 0.05 -0.00 -0.00 0.02 0.00 0.01 -0.05 0.01 28 1 -0.04 0.12 -0.08 -0.01 0.04 -0.01 0.04 -0.09 0.03 29 6 0.01 0.02 0.02 0.01 0.01 0.01 -0.03 -0.02 -0.01 30 1 0.03 0.00 -0.01 0.03 0.01 -0.00 -0.08 -0.05 0.05 31 6 0.03 -0.00 0.04 0.03 -0.00 0.03 -0.09 0.04 -0.10 32 1 0.02 0.02 0.07 0.01 0.02 0.06 -0.03 -0.03 -0.19 33 1 0.05 -0.04 0.06 0.05 -0.03 0.05 -0.17 0.12 -0.16 34 16 0.03 -0.02 -0.02 0.01 -0.01 -0.02 -0.07 0.07 0.06 35 6 0.00 0.02 0.04 -0.00 0.01 0.02 0.07 -0.03 -0.02 36 8 0.02 0.02 0.03 -0.01 0.01 0.02 0.14 -0.06 -0.05 37 7 -0.02 0.02 0.05 -0.00 0.00 0.02 0.03 -0.00 0.00 38 1 -0.04 0.02 0.06 0.01 -0.00 0.02 -0.04 0.02 0.01 39 6 0.00 0.01 0.02 0.00 -0.00 -0.00 0.02 0.01 0.05 40 1 0.04 0.03 0.01 0.00 0.01 -0.01 0.03 -0.02 0.07 41 6 -0.00 0.01 0.03 0.00 -0.02 -0.01 -0.00 0.04 0.08 42 1 -0.00 0.02 0.03 0.01 -0.03 -0.00 -0.00 0.07 0.06 43 1 -0.01 0.01 0.03 0.00 -0.02 -0.02 -0.01 0.05 0.11 44 6 -0.00 0.00 0.03 0.00 -0.02 -0.01 -0.00 0.01 0.08 45 7 -0.01 -0.01 0.03 0.00 -0.02 -0.01 -0.04 0.03 0.04 46 6 -0.02 -0.01 0.01 -0.00 -0.01 -0.02 -0.04 0.02 0.02 47 1 -0.02 -0.01 0.01 -0.00 -0.01 -0.02 -0.06 0.03 -0.01 48 7 -0.01 -0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.00 0.04 49 6 -0.00 0.01 0.01 -0.00 -0.01 -0.02 0.03 -0.01 0.08 50 1 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.06 -0.02 0.10 51 6 0.01 -0.05 -0.01 0.01 -0.02 -0.01 -0.01 0.06 0.03 52 8 -0.02 -0.06 -0.02 0.00 -0.01 -0.01 -0.03 0.03 0.02 53 26 -0.01 -0.01 0.00 -0.01 -0.00 -0.02 -0.00 0.01 -0.01 54 6 -0.02 -0.01 -0.01 -0.03 -0.03 -0.01 0.01 0.01 -0.01 55 6 -0.00 -0.01 -0.01 0.02 0.03 -0.03 0.00 0.00 -0.01 56 6 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.01 0.01 -0.01 57 6 0.01 0.01 -0.01 0.01 0.02 -0.00 -0.03 -0.02 -0.01 58 7 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.01 0.01 -0.01 59 6 -0.02 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 0.01 -0.01 60 6 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.01 0.01 -0.01 61 6 -0.02 -0.02 -0.01 0.06 0.08 -0.01 0.02 0.01 -0.01 62 6 -0.02 -0.02 -0.01 0.04 0.05 -0.03 0.01 0.01 -0.01 63 6 -0.02 -0.04 -0.02 0.09 0.16 0.02 0.01 0.02 -0.00 64 6 0.02 0.02 -0.02 -0.03 -0.05 0.04 -0.00 -0.01 -0.00 65 6 0.01 0.07 0.01 -0.00 -0.18 0.00 0.01 -0.04 -0.01 66 6 0.01 0.01 -0.01 -0.03 -0.00 0.06 -0.00 -0.00 0.01 67 8 0.02 -0.00 0.01 -0.03 -0.03 0.01 -0.00 -0.00 0.01 68 8 0.01 -0.03 -0.03 -0.04 0.14 0.16 -0.01 0.02 0.02 69 7 -0.01 -0.01 -0.00 -0.02 0.00 -0.01 0.01 0.01 -0.01 70 6 0.01 -0.00 -0.00 -0.02 -0.00 -0.02 -0.00 -0.00 -0.01 71 6 0.03 0.02 -0.01 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 72 6 0.02 0.01 -0.01 -0.02 -0.02 -0.00 0.02 0.01 -0.01 73 6 0.00 -0.01 -0.00 -0.02 0.00 -0.00 0.02 0.02 -0.01 74 6 0.05 0.05 -0.00 -0.07 -0.10 -0.02 -0.05 -0.06 -0.01 75 6 0.02 0.01 -0.01 0.03 -0.01 0.02 0.03 -0.00 0.00 76 6 0.02 -0.01 0.01 0.08 -0.09 0.04 0.05 -0.07 0.06 77 7 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 78 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 79 6 0.02 0.01 -0.00 0.00 0.02 -0.00 -0.03 -0.02 -0.01 80 6 0.02 0.02 -0.00 0.01 0.02 -0.00 -0.06 -0.04 -0.01 81 6 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.04 -0.03 -0.01 82 6 0.02 0.02 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 -0.01 83 6 0.03 0.01 -0.01 0.01 0.02 -0.00 -0.07 -0.04 -0.01 84 6 0.01 0.02 -0.00 -0.01 0.03 0.01 0.02 -0.06 -0.07 85 7 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 86 6 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 87 6 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 88 6 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.02 0.01 -0.00 89 6 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 0.00 0.00 -0.00 90 6 0.01 0.02 -0.01 0.00 0.03 -0.00 0.05 0.02 -0.02 91 6 -0.02 -0.01 -0.01 -0.04 -0.00 -0.03 0.02 -0.01 0.01 92 6 -0.01 -0.02 -0.00 -0.01 -0.01 -0.04 0.01 -0.00 0.04 93 6 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 0.02 94 8 -0.03 0.00 0.05 0.01 0.04 -0.04 -0.00 -0.03 0.03 95 8 0.04 0.00 -0.01 0.02 -0.01 0.02 -0.00 0.00 -0.00 96 1 0.01 0.06 -0.00 -0.01 0.11 0.01 0.05 0.04 -0.04 97 1 0.05 0.01 -0.01 0.07 0.02 -0.01 0.07 0.02 -0.00 98 1 -0.01 -0.00 -0.01 -0.05 -0.00 -0.01 0.06 0.03 -0.01 99 1 0.00 0.01 -0.02 0.01 0.02 0.00 -0.03 0.01 -0.02 100 1 0.03 -0.00 0.02 -0.00 0.03 -0.02 0.01 -0.03 0.00 101 1 0.04 0.04 -0.01 -0.01 0.01 -0.01 0.01 0.02 -0.01 102 1 0.15 0.06 -0.01 -0.11 -0.10 -0.06 -0.05 -0.06 -0.05 103 1 0.01 0.13 0.01 -0.06 -0.14 0.01 -0.05 -0.07 0.03 104 1 0.02 -0.01 -0.01 -0.07 -0.10 -0.02 -0.07 -0.08 -0.02 105 1 -0.04 -0.05 -0.00 0.15 0.23 -0.07 0.01 0.03 -0.01 106 1 -0.02 -0.06 -0.04 0.09 0.24 0.13 0.01 0.03 0.00 107 1 -0.01 -0.02 -0.02 0.06 0.11 0.03 0.01 0.01 0.00 108 1 -0.02 -0.01 -0.01 -0.03 -0.03 -0.05 0.03 0.01 0.06 109 1 0.00 -0.03 -0.01 0.02 -0.02 -0.05 -0.02 -0.00 0.06 110 1 -0.00 0.01 -0.01 -0.03 0.02 0.01 0.07 -0.01 -0.08 111 1 0.00 0.03 -0.01 -0.02 0.05 0.01 0.03 -0.12 -0.08 112 1 0.00 0.01 -0.01 -0.02 0.03 0.01 0.04 -0.07 -0.08 113 1 -0.01 -0.02 0.03 0.05 -0.14 0.02 0.01 -0.12 0.04 114 1 0.04 -0.01 0.03 0.10 -0.10 0.06 0.08 -0.07 0.09 115 1 0.01 0.00 0.00 0.12 -0.08 0.07 0.06 -0.07 0.07 116 1 0.02 0.14 -0.03 -0.00 -0.36 0.11 0.01 -0.09 0.02 117 1 -0.01 0.09 0.09 0.04 -0.23 -0.21 0.02 -0.05 -0.06 118 1 -0.03 -0.01 -0.01 -0.05 0.01 -0.02 0.02 -0.03 0.00 119 1 -0.02 -0.00 -0.02 -0.03 0.01 -0.04 0.02 -0.01 0.02 120 1 0.03 0.01 -0.04 -0.09 -0.03 0.07 -0.02 -0.01 0.01 121 1 0.04 0.02 -0.03 -0.06 -0.05 0.05 -0.01 -0.01 0.00 122 1 0.02 0.02 -0.01 0.02 0.02 -0.00 -0.03 -0.03 -0.01 123 1 0.01 0.00 -0.00 -0.01 0.01 0.01 0.02 0.02 -0.01 124 1 0.00 -0.01 -0.01 0.04 0.05 -0.03 -0.00 -0.00 -0.01 125 1 -0.02 -0.01 -0.01 -0.04 -0.03 -0.02 0.01 0.00 -0.01 126 1 0.04 0.02 -0.00 0.03 0.03 -0.00 -0.13 -0.09 -0.01 127 1 0.04 0.03 -0.02 0.06 0.04 0.04 0.07 0.04 0.02 128 6 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 129 8 0.04 0.04 -0.04 0.02 0.02 -0.02 0.05 0.04 -0.01 130 6 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.04 -0.03 0.04 131 1 -0.02 -0.12 0.09 -0.02 -0.08 0.05 -0.06 -0.16 0.11 132 1 -0.11 0.04 0.01 -0.07 0.02 0.00 -0.16 0.05 0.04 133 1 0.09 0.01 -0.02 0.04 -0.00 -0.01 0.06 0.00 -0.00 134 7 -0.03 -0.00 -0.03 -0.01 -0.01 0.00 -0.02 0.01 -0.01 135 1 -0.06 -0.01 -0.03 -0.02 -0.01 -0.00 -0.03 0.01 -0.01 136 1 -0.02 -0.01 -0.04 -0.00 -0.01 0.01 -0.04 0.02 -0.03 137 6 0.01 -0.00 -0.01 0.01 -0.01 0.01 0.03 -0.01 -0.04 138 8 0.02 0.01 -0.00 -0.02 -0.03 0.02 0.07 0.03 -0.04 139 6 0.02 0.00 -0.00 0.05 0.01 0.02 -0.03 -0.06 -0.05 140 1 0.02 -0.02 0.01 0.04 -0.04 0.06 -0.02 -0.02 -0.10 141 1 0.04 0.02 0.00 0.11 0.04 0.04 -0.09 -0.11 -0.08 142 1 0.00 0.01 -0.02 0.03 0.03 -0.02 -0.01 -0.10 0.03 143 7 0.03 -0.07 0.01 0.04 -0.00 -0.02 0.03 -0.07 0.03 144 1 0.00 -0.06 0.02 0.04 0.00 -0.02 0.00 -0.07 0.05 145 1 0.06 -0.09 0.02 0.04 -0.01 -0.02 0.09 -0.08 0.04 146 6 0.00 0.04 0.00 -0.00 0.01 -0.00 0.02 -0.01 0.02 147 8 0.04 -0.05 0.08 0.01 -0.02 0.01 -0.01 0.03 0.02 148 6 -0.03 0.14 -0.09 -0.03 0.04 -0.03 0.07 -0.01 0.03 149 1 0.27 0.34 -0.12 0.05 0.09 -0.03 0.26 0.03 -0.02 150 1 -0.30 0.28 -0.32 -0.11 0.08 -0.09 -0.05 0.05 -0.07 151 1 -0.08 -0.11 0.08 -0.04 -0.04 0.01 0.06 -0.12 0.17 152 7 0.05 -0.10 -0.04 0.02 -0.06 -0.01 -0.01 0.15 0.00 153 1 0.05 -0.07 -0.03 0.01 -0.05 -0.00 0.03 0.11 0.00 154 1 0.04 -0.15 -0.06 0.02 -0.08 -0.01 -0.02 0.20 -0.02 34 35 36 A A A Frequencies -- 93.9735 96.4567 99.1496 Red. masses -- 3.8912 3.0566 3.9421 Frc consts -- 0.0202 0.0168 0.0228 IR Inten -- 2.1181 6.6433 4.7157 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.05 -0.02 0.03 2 1 0.00 -0.00 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.00 3 6 0.00 -0.02 -0.01 -0.00 -0.02 -0.00 -0.03 -0.00 0.02 4 1 0.00 -0.02 -0.00 -0.00 -0.03 0.01 -0.03 0.02 0.02 5 6 0.01 -0.02 -0.02 0.01 -0.02 -0.01 -0.04 0.02 0.04 6 1 0.01 -0.02 -0.03 0.01 -0.02 -0.02 -0.03 0.03 0.06 7 1 0.03 -0.02 -0.01 0.03 -0.01 -0.01 -0.05 0.02 0.03 8 6 0.00 -0.01 -0.01 0.00 -0.02 -0.00 -0.01 0.01 0.05 9 7 -0.02 -0.02 -0.02 0.01 -0.02 0.01 0.05 -0.01 0.08 10 6 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.06 -0.01 0.07 11 1 -0.03 -0.01 -0.01 -0.00 -0.02 0.01 0.09 -0.02 0.10 12 7 -0.01 -0.00 0.00 -0.02 -0.00 0.00 0.01 -0.00 0.03 13 6 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.03 0.01 0.01 14 1 0.02 -0.00 0.01 -0.02 0.01 -0.01 -0.08 0.03 -0.02 15 6 -0.00 -0.02 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.03 16 8 -0.01 -0.02 0.00 0.01 -0.02 -0.00 0.07 0.02 -0.04 17 7 0.04 -0.02 -0.04 0.01 0.05 0.03 0.00 -0.02 -0.01 18 1 0.08 -0.01 -0.06 0.02 0.08 0.03 -0.00 -0.02 -0.01 19 6 0.03 0.00 -0.06 0.01 0.05 0.03 0.00 -0.01 -0.01 20 1 0.03 0.01 -0.04 0.03 0.04 0.03 -0.01 -0.01 -0.02 21 6 0.02 -0.00 -0.06 -0.01 0.01 0.03 0.01 -0.00 -0.02 22 1 0.02 -0.01 -0.08 -0.04 0.02 0.02 0.02 -0.01 -0.02 23 1 0.05 0.02 -0.05 -0.02 0.00 0.02 0.01 0.01 -0.02 24 16 -0.02 -0.00 -0.02 0.02 -0.04 0.03 -0.00 0.01 -0.02 25 6 0.03 0.02 -0.07 0.01 0.06 0.02 -0.01 -0.02 -0.00 26 8 0.02 0.06 -0.06 -0.00 0.07 0.02 -0.04 -0.00 -0.01 27 7 0.01 0.02 0.04 0.01 -0.03 -0.02 -0.00 0.01 0.01 28 1 -0.01 0.04 0.03 0.01 -0.01 -0.06 0.01 -0.02 0.05 29 6 0.03 0.01 0.05 -0.02 -0.03 -0.03 0.01 0.01 0.01 30 1 0.03 -0.01 0.05 -0.04 -0.03 0.00 0.01 0.01 0.01 31 6 0.02 0.03 0.04 -0.05 -0.00 -0.07 0.01 0.00 0.02 32 1 0.03 0.05 0.04 -0.02 -0.05 -0.11 0.01 0.02 0.04 33 1 0.03 0.02 0.05 -0.09 0.05 -0.10 0.02 -0.02 0.03 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-0.00 -0.00 0.01 0.01 0.01 0.03 0.02 0.00 78 6 -0.01 -0.01 -0.00 0.01 0.02 0.01 0.01 0.01 0.00 79 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 80 6 0.00 -0.00 -0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 81 6 0.01 0.00 -0.00 0.01 0.01 0.01 0.03 0.01 0.00 82 6 -0.03 -0.02 -0.01 0.01 0.01 0.01 -0.04 -0.04 -0.00 83 6 0.01 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.03 -0.02 84 6 -0.02 0.02 0.04 0.01 0.00 -0.00 0.04 -0.05 -0.09 85 7 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 86 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 87 6 0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.02 0.01 88 6 0.01 0.00 0.00 -0.03 -0.02 0.01 -0.05 -0.04 -0.00 89 6 0.01 0.00 0.00 -0.02 -0.02 0.01 -0.03 -0.04 -0.00 90 6 -0.01 -0.02 -0.00 -0.00 0.02 0.02 -0.00 0.02 0.01 91 6 0.02 0.00 0.01 -0.03 -0.00 -0.01 -0.05 -0.02 -0.03 92 6 0.01 0.00 -0.00 -0.01 -0.01 -0.04 -0.01 -0.04 -0.10 93 6 0.00 -0.01 -0.00 0.00 0.01 -0.02 0.01 -0.01 -0.04 94 8 0.01 -0.01 -0.00 0.00 0.03 -0.04 0.00 0.04 -0.05 95 8 -0.01 -0.00 -0.00 0.01 -0.01 0.00 0.03 -0.04 0.01 96 1 0.00 -0.10 -0.02 -0.03 0.20 0.07 -0.04 0.35 0.12 97 1 -0.08 -0.01 0.01 0.16 -0.02 -0.04 0.31 -0.07 -0.11 98 1 0.05 0.02 -0.01 -0.14 -0.08 0.02 -0.26 -0.20 0.03 99 1 0.05 -0.00 0.05 -0.00 0.00 -0.00 -0.14 -0.10 -0.11 100 1 -0.05 0.05 -0.11 0.01 -0.00 0.03 -0.05 -0.11 0.15 101 1 -0.10 -0.10 -0.00 0.02 0.03 0.01 0.06 0.06 -0.03 102 1 0.01 0.00 -0.01 -0.13 -0.02 0.04 0.07 0.01 -0.01 103 1 -0.01 0.02 0.01 0.05 -0.11 -0.06 -0.04 0.07 0.05 104 1 -0.02 -0.02 -0.00 0.06 0.10 0.03 -0.04 -0.06 -0.00 105 1 -0.01 -0.01 0.00 0.04 0.05 -0.01 0.02 0.03 -0.01 106 1 -0.01 -0.01 -0.00 0.03 0.04 0.05 0.01 0.03 0.04 107 1 -0.01 -0.00 0.00 0.01 0.02 0.01 -0.01 0.01 0.01 108 1 0.01 0.00 -0.00 -0.04 -0.03 -0.06 -0.07 -0.08 -0.16 109 1 0.01 0.01 -0.00 0.02 -0.02 -0.06 0.07 -0.04 -0.15 110 1 -0.04 -0.01 0.06 0.02 0.01 -0.00 0.06 0.00 -0.11 111 1 -0.02 0.05 0.05 0.01 -0.00 -0.00 0.04 -0.08 -0.10 112 1 -0.02 0.04 0.05 0.01 0.00 -0.00 0.04 -0.08 -0.11 113 1 -0.01 -0.02 0.01 -0.00 0.09 -0.03 -0.01 -0.04 0.04 114 1 0.00 -0.01 0.02 -0.08 0.07 -0.06 0.02 -0.02 0.06 115 1 -0.00 -0.02 0.02 -0.06 0.04 -0.04 0.01 -0.03 0.05 116 1 -0.00 0.01 -0.01 -0.01 0.07 -0.00 -0.02 0.16 -0.02 117 1 -0.00 0.01 0.01 -0.03 0.04 0.06 -0.05 0.09 0.12 118 1 0.03 0.00 0.01 -0.05 0.02 -0.01 -0.05 0.02 -0.02 119 1 0.01 -0.00 0.02 -0.03 -0.00 -0.02 -0.04 -0.02 -0.04 120 1 0.00 0.00 0.00 0.01 -0.00 0.02 0.02 0.00 0.01 121 1 -0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.01 122 1 0.00 -0.00 -0.00 0.01 0.01 0.01 0.04 0.02 0.00 123 1 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.01 0.00 124 1 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.00 125 1 0.01 0.01 0.00 -0.04 -0.03 0.01 -0.06 -0.06 0.01 126 1 0.05 0.04 -0.01 -0.00 -0.00 0.01 -0.04 -0.08 -0.00 127 1 0.00 0.00 0.01 -0.06 -0.04 -0.00 0.01 0.01 0.03 128 6 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 0.01 129 8 0.02 0.01 0.00 -0.01 -0.00 -0.05 -0.00 0.01 0.01 130 6 -0.01 -0.01 0.02 -0.01 -0.03 -0.01 -0.00 0.00 0.01 131 1 -0.01 0.04 -0.04 -0.01 -0.12 0.07 0.00 0.03 -0.01 132 1 0.06 -0.04 0.06 -0.11 0.02 -0.03 0.04 -0.01 0.03 133 1 -0.09 -0.05 0.04 0.09 -0.00 -0.05 -0.04 -0.02 0.03 134 7 0.00 0.02 0.00 0.01 -0.03 0.03 0.00 0.02 -0.01 135 1 0.01 0.02 0.00 0.01 -0.02 0.02 0.00 0.01 -0.01 136 1 -0.02 0.02 -0.00 0.06 -0.05 0.06 -0.01 0.02 -0.02 137 6 -0.01 0.00 -0.01 0.01 0.04 -0.01 -0.01 -0.01 0.01 138 8 -0.02 -0.02 -0.01 0.05 0.07 -0.01 -0.03 -0.03 0.01 139 6 -0.01 0.01 -0.01 -0.06 -0.03 -0.02 0.01 0.01 0.02 140 1 -0.01 0.01 -0.01 -0.05 0.02 -0.08 0.01 -0.00 0.03 141 1 -0.01 0.01 -0.01 -0.14 -0.09 -0.05 0.03 0.03 0.02 142 1 -0.01 0.01 -0.01 -0.04 -0.06 0.08 0.01 0.02 -0.01 143 7 0.03 -0.00 -0.01 0.17 -0.08 0.02 -0.03 0.04 -0.01 144 1 0.01 0.01 -0.01 0.15 -0.07 0.02 -0.02 0.03 -0.01 145 1 0.04 -0.02 -0.01 0.27 -0.18 0.03 -0.06 0.06 -0.01 146 6 0.02 -0.02 0.04 0.02 -0.02 0.00 0.01 -0.00 -0.00 147 8 0.00 0.04 -0.03 0.00 0.01 -0.01 0.00 0.02 -0.01 148 6 0.05 -0.11 0.12 0.07 -0.08 0.06 0.03 0.00 -0.01 149 1 0.49 -0.04 -0.01 -0.10 -0.20 0.06 0.26 0.08 -0.06 150 1 -0.30 0.10 -0.04 0.23 -0.17 0.19 -0.14 0.09 -0.13 151 1 -0.00 -0.45 0.47 0.10 0.07 -0.03 0.01 -0.16 0.15 152 7 -0.01 -0.02 -0.01 0.02 -0.04 0.03 -0.01 0.01 0.01 153 1 -0.00 -0.02 -0.01 -0.02 -0.02 0.03 -0.01 0.00 0.01 154 1 -0.01 -0.01 -0.02 0.03 -0.09 0.06 -0.00 0.03 0.02 40 41 42 A A A Frequencies -- 107.2303 108.5065 111.8320 Red. masses -- 2.0229 1.6319 1.7396 Frc consts -- 0.0137 0.0113 0.0128 IR Inten -- 0.0498 2.6791 0.2450 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.01 0.02 0.00 0.01 0.02 -0.00 0.00 2 1 -0.00 0.01 0.01 0.00 -0.00 0.01 0.02 -0.00 -0.00 3 6 -0.02 0.01 0.01 0.02 0.01 0.00 0.02 -0.00 0.00 4 1 -0.02 0.02 -0.00 0.02 0.00 0.01 0.02 -0.01 0.01 5 6 -0.02 0.01 0.01 0.02 0.01 0.01 0.03 -0.00 -0.00 6 1 -0.02 0.02 0.03 0.02 0.00 0.01 0.03 -0.01 -0.02 7 1 -0.04 0.00 0.01 0.02 0.02 0.01 0.04 0.00 -0.00 8 6 -0.01 0.00 0.00 0.01 0.01 0.02 0.01 0.00 0.00 9 7 -0.01 0.02 -0.01 0.02 -0.00 0.03 0.02 -0.01 0.01 10 6 0.00 0.01 -0.01 0.02 -0.00 0.03 -0.00 -0.00 0.01 11 1 0.00 0.02 -0.02 0.02 -0.01 0.04 -0.00 -0.01 0.01 12 7 0.02 -0.01 0.00 0.01 0.01 0.02 -0.02 0.02 -0.01 13 6 0.01 -0.01 0.01 0.00 0.01 0.01 -0.02 0.02 -0.01 14 1 0.02 -0.03 0.02 -0.01 0.02 0.01 -0.03 0.03 -0.03 15 6 0.00 0.00 0.01 -0.00 0.02 -0.02 -0.00 0.01 -0.01 16 8 0.02 0.00 0.01 -0.01 0.04 -0.04 -0.02 0.02 -0.02 17 7 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 18 1 0.01 0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 19 6 -0.01 -0.00 -0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.00 20 1 -0.01 -0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.00 -0.00 21 6 -0.00 0.00 -0.03 0.00 0.00 -0.01 -0.00 0.00 -0.00 22 1 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 -0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.00 0.00 24 16 0.00 0.01 -0.03 0.01 0.00 -0.01 -0.01 0.01 -0.00 25 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 26 8 0.02 -0.04 -0.01 -0.04 0.02 -0.01 -0.00 0.01 -0.01 27 7 0.01 -0.03 -0.00 0.01 -0.02 -0.00 -0.02 0.03 -0.00 28 1 0.02 -0.03 -0.01 0.00 -0.01 -0.02 -0.02 0.02 0.02 29 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.00 -0.01 0.02 0.01 30 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 31 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.00 32 1 -0.00 -0.03 -0.03 0.00 -0.02 0.00 -0.01 0.02 0.01 33 1 -0.02 0.01 -0.03 0.01 0.01 -0.01 -0.02 -0.02 0.02 34 16 -0.01 0.00 0.04 -0.00 0.00 0.04 -0.00 -0.01 -0.06 35 6 -0.02 -0.02 -0.02 -0.00 -0.02 -0.01 -0.00 0.02 0.02 36 8 -0.03 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.02 0.02 37 7 -0.01 -0.02 -0.02 -0.01 -0.02 -0.00 0.02 0.02 0.01 38 1 -0.01 -0.01 -0.03 -0.02 -0.01 -0.00 0.02 0.01 0.01 39 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.00 40 1 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.02 0.02 -0.01 41 6 -0.01 0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.00 0.01 42 1 -0.02 0.03 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 0.01 43 1 -0.00 0.02 0.03 -0.01 -0.01 0.00 -0.01 -0.00 0.00 44 6 -0.01 0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.02 0.02 45 7 -0.01 0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 46 6 -0.01 0.01 0.02 -0.01 -0.01 -0.00 0.01 -0.02 0.01 47 1 -0.01 0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 48 7 -0.00 0.01 0.01 -0.02 -0.00 -0.01 0.03 -0.04 0.04 49 6 -0.01 0.02 0.01 -0.02 -0.00 -0.01 0.03 -0.05 0.05 50 1 -0.00 0.02 0.00 -0.02 0.00 -0.02 0.05 -0.06 0.07 51 6 -0.02 0.00 0.01 -0.02 -0.00 0.00 0.02 0.01 -0.01 52 8 -0.02 0.01 0.01 -0.03 0.02 -0.00 0.02 -0.02 -0.01 53 26 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 54 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 55 6 0.01 -0.01 0.01 0.00 -0.01 -0.00 0.01 -0.00 0.00 56 6 0.04 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 57 6 -0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.03 0.01 58 7 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.02 0.01 0.00 59 6 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.01 -0.00 60 6 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 61 6 0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 62 6 0.02 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 63 6 0.02 -0.01 -0.00 0.02 0.01 -0.00 -0.02 -0.04 -0.01 64 6 0.01 -0.02 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 65 6 0.02 -0.05 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 66 6 0.01 -0.01 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.01 67 8 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 68 8 0.02 0.01 0.02 0.01 0.01 0.02 0.01 -0.01 -0.01 69 7 0.03 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 70 6 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 71 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 72 6 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 73 6 0.03 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 74 6 -0.01 -0.03 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 75 6 -0.02 0.01 -0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.01 76 6 -0.06 0.10 -0.10 -0.02 0.05 -0.06 -0.01 0.01 -0.01 77 7 0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.03 0.01 78 6 0.03 0.00 0.00 0.01 -0.00 0.00 -0.02 -0.01 0.00 79 6 0.01 -0.00 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.00 80 6 0.00 0.00 0.02 0.01 0.00 0.01 -0.02 -0.02 0.00 81 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.04 -0.03 0.01 82 6 0.02 -0.01 0.04 0.02 -0.00 0.02 0.03 0.04 -0.02 83 6 -0.01 0.02 0.03 -0.00 0.01 0.02 0.00 -0.01 -0.01 84 6 -0.04 0.03 0.08 -0.01 0.01 0.02 -0.00 -0.00 0.02 85 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 86 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 87 6 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 88 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 89 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 90 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.03 0.04 0.01 91 6 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 92 6 -0.01 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 93 6 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 94 8 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.00 95 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 96 1 -0.02 0.16 0.05 -0.00 -0.02 -0.01 -0.03 0.52 0.15 97 1 0.14 -0.02 -0.05 -0.03 0.01 0.02 0.47 -0.08 -0.16 98 1 -0.11 -0.08 0.01 0.01 0.02 -0.00 -0.33 -0.27 0.04 99 1 0.05 -0.02 0.06 0.01 -0.01 0.01 0.14 0.13 0.10 100 1 0.01 0.00 0.01 0.03 -0.02 0.04 0.05 0.12 -0.20 101 1 -0.02 -0.03 0.06 0.03 0.02 0.02 -0.07 -0.07 -0.00 102 1 -0.28 -0.05 0.07 -0.13 -0.02 0.03 -0.05 -0.01 0.01 103 1 0.11 -0.26 -0.11 0.07 -0.12 -0.07 0.01 -0.04 -0.01 104 1 0.12 0.20 0.03 0.08 0.10 0.02 0.01 0.03 0.01 105 1 0.01 -0.02 0.00 0.03 0.02 -0.01 -0.05 -0.06 0.03 106 1 0.02 -0.02 -0.02 0.02 0.02 0.01 -0.02 -0.07 -0.05 107 1 0.02 -0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.01 0.00 108 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 109 1 -0.00 -0.00 -0.01 0.01 -0.01 -0.03 -0.01 -0.00 -0.00 110 1 -0.04 -0.00 0.11 -0.01 0.00 0.03 -0.02 -0.02 0.02 111 1 -0.04 0.05 0.07 -0.01 0.01 0.02 0.00 -0.00 0.04 112 1 -0.06 0.06 0.11 -0.02 0.01 0.03 0.02 0.00 0.01 113 1 -0.01 0.17 -0.07 0.00 0.08 -0.05 -0.01 0.02 -0.01 114 1 -0.09 0.10 -0.13 -0.04 0.05 -0.08 -0.01 0.01 -0.02 115 1 -0.09 0.10 -0.13 -0.03 0.05 -0.07 -0.01 0.01 -0.02 116 1 0.02 -0.09 0.02 0.01 -0.04 0.01 0.01 -0.03 -0.00 117 1 0.03 -0.06 -0.06 0.01 -0.03 -0.02 0.02 -0.02 -0.03 118 1 -0.02 0.01 -0.00 -0.02 0.00 -0.01 -0.02 0.01 -0.00 119 1 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 120 1 -0.01 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 121 1 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 122 1 -0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.03 0.01 123 1 0.04 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.01 124 1 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 125 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 126 1 -0.00 0.05 0.02 -0.01 0.01 0.01 0.03 0.01 -0.00 127 1 -0.05 -0.04 -0.08 -0.02 -0.03 -0.04 -0.01 -0.01 -0.01 128 6 -0.00 -0.01 -0.00 0.01 0.02 0.01 0.01 0.00 0.01 129 8 -0.02 -0.02 -0.02 0.04 0.04 0.02 0.01 -0.00 0.04 130 6 0.03 -0.01 -0.01 -0.01 0.01 0.02 -0.00 0.01 0.00 131 1 0.01 -0.23 0.19 0.02 0.41 -0.30 0.00 0.06 -0.04 132 1 -0.24 0.12 -0.11 0.45 -0.21 0.19 0.05 -0.01 0.02 133 1 0.28 0.10 -0.11 -0.44 -0.17 0.18 -0.06 0.00 0.03 134 7 0.00 -0.01 0.00 -0.02 0.02 -0.04 -0.01 0.02 -0.02 135 1 0.00 -0.01 0.00 -0.02 0.01 -0.03 -0.00 0.01 -0.01 136 1 0.03 -0.02 0.01 -0.05 0.03 -0.07 -0.04 0.03 -0.03 137 6 -0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 138 8 -0.02 -0.02 0.00 0.01 0.01 -0.00 0.00 0.01 0.00 139 6 0.02 -0.01 0.00 -0.00 -0.02 -0.00 0.01 0.01 0.00 140 1 0.02 -0.02 0.02 -0.00 -0.01 -0.01 0.01 -0.00 0.01 141 1 0.04 0.00 0.01 -0.01 -0.03 -0.01 0.02 0.02 0.01 142 1 0.02 -0.00 -0.01 -0.00 -0.02 0.02 0.01 0.01 -0.01 143 7 -0.05 0.03 -0.01 0.02 -0.01 0.01 0.02 -0.02 -0.01 144 1 -0.05 0.02 -0.01 -0.00 -0.00 0.01 0.02 -0.02 -0.02 145 1 -0.06 0.05 -0.01 0.03 -0.02 0.01 0.02 -0.02 -0.01 146 6 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.02 0.01 0.00 147 8 0.00 0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.00 148 6 0.04 0.01 -0.01 0.02 0.03 -0.03 -0.04 -0.01 0.02 149 1 0.23 0.08 -0.05 -0.03 0.04 -0.01 -0.08 -0.04 0.03 150 1 -0.10 0.08 -0.12 0.06 -0.00 -0.03 -0.00 -0.02 0.06 151 1 0.02 -0.12 0.13 0.02 0.07 -0.07 -0.03 0.01 -0.01 152 7 -0.02 0.01 0.01 -0.02 -0.01 0.00 0.01 0.03 -0.01 153 1 -0.02 -0.00 0.01 -0.02 -0.03 -0.00 0.02 0.04 -0.01 154 1 -0.02 0.02 0.01 -0.02 0.00 -0.01 0.01 0.02 -0.01 43 44 45 A A A Frequencies -- 114.6567 117.1813 119.9297 Red. masses -- 3.0852 2.8693 2.8579 Frc consts -- 0.0239 0.0232 0.0242 IR Inten -- 5.1808 2.3166 2.0820 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.03 -0.00 0.05 0.01 0.02 -0.03 0.01 -0.02 2 1 0.07 0.03 -0.01 0.05 0.01 0.02 -0.02 0.01 -0.02 3 6 0.07 0.02 0.00 0.04 0.02 0.01 -0.03 0.00 -0.02 4 1 0.07 -0.01 0.01 0.04 0.01 0.01 -0.03 0.01 -0.02 5 6 0.08 0.01 -0.01 0.04 0.01 0.01 -0.04 0.00 -0.02 6 1 0.08 -0.01 -0.04 0.04 -0.00 0.01 -0.04 0.01 -0.01 7 1 0.11 0.01 -0.01 0.05 0.01 0.01 -0.05 -0.00 -0.02 8 6 0.04 0.02 -0.01 0.02 0.02 0.01 -0.01 -0.00 -0.02 9 7 -0.01 0.02 -0.04 0.02 0.01 0.01 0.04 -0.02 0.02 10 6 -0.02 0.03 -0.03 0.00 0.02 -0.00 0.05 -0.03 0.02 11 1 -0.06 0.04 -0.05 -0.00 0.02 -0.00 0.08 -0.04 0.05 12 7 0.01 0.03 -0.01 -0.01 0.03 -0.01 0.01 -0.01 -0.01 13 6 0.05 0.02 0.01 -0.01 0.03 -0.01 -0.03 0.01 -0.03 14 1 0.08 0.01 0.03 -0.01 0.03 -0.02 -0.06 0.02 -0.06 15 6 0.01 0.05 -0.03 0.00 0.04 -0.03 0.00 -0.02 0.02 16 8 -0.05 0.08 -0.06 -0.03 0.07 -0.06 0.02 -0.05 0.05 17 7 0.01 0.02 0.00 -0.00 0.01 0.01 0.03 0.01 0.00 18 1 0.00 0.01 0.00 -0.00 0.01 0.01 0.03 0.02 0.00 19 6 0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 20 1 0.01 0.01 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.02 21 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 22 1 -0.01 0.01 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 23 1 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.03 24 16 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.01 25 6 -0.01 0.01 0.01 0.01 0.01 0.00 -0.02 -0.02 0.02 26 8 -0.08 0.06 0.00 0.03 -0.00 0.01 -0.03 -0.05 0.01 27 7 0.01 -0.02 0.03 -0.01 0.01 -0.02 -0.01 -0.01 0.01 28 1 0.00 -0.01 0.03 -0.01 0.01 -0.03 -0.01 -0.00 -0.00 29 6 0.02 -0.02 0.03 -0.02 0.01 -0.02 -0.01 -0.01 0.01 30 1 0.04 -0.01 0.01 -0.03 -0.00 -0.01 -0.01 -0.02 0.01 31 6 0.04 -0.03 0.07 -0.04 0.02 -0.05 -0.01 0.01 0.00 32 1 0.02 -0.00 0.10 -0.02 -0.00 -0.08 -0.01 0.01 -0.01 33 1 0.08 -0.05 0.08 -0.06 0.05 -0.07 -0.01 0.02 -0.00 34 16 0.01 -0.03 0.04 -0.02 0.03 -0.00 -0.03 0.01 0.02 35 6 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 36 8 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.03 -0.02 -0.00 37 7 0.00 -0.04 0.01 -0.00 0.01 -0.01 0.02 -0.00 0.00 38 1 -0.02 -0.05 0.02 0.00 0.02 -0.02 -0.01 -0.00 0.01 39 6 -0.03 -0.04 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 40 1 -0.06 -0.03 -0.02 0.03 0.01 -0.00 -0.01 -0.00 0.00 41 6 -0.03 -0.09 -0.03 0.01 0.03 0.00 0.02 -0.01 -0.02 42 1 -0.02 -0.13 -0.01 0.01 0.05 -0.01 0.03 -0.02 -0.01 43 1 -0.02 -0.10 -0.08 0.00 0.03 0.03 0.03 -0.02 -0.03 44 6 -0.02 -0.06 -0.03 0.01 0.01 0.00 0.01 -0.00 -0.03 45 7 -0.00 -0.04 -0.03 -0.00 0.00 0.00 0.02 -0.01 -0.02 46 6 -0.01 -0.02 -0.02 -0.00 -0.01 0.00 0.01 0.01 -0.03 47 1 0.00 -0.01 -0.02 -0.01 -0.01 -0.00 0.02 0.01 -0.03 48 7 -0.03 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.02 -0.05 49 6 -0.04 -0.04 -0.02 0.02 0.00 0.00 -0.01 0.02 -0.05 50 1 -0.05 -0.05 -0.01 0.02 0.00 0.00 -0.02 0.03 -0.07 51 6 -0.05 0.02 -0.02 0.03 -0.03 0.01 0.01 0.03 0.01 52 8 -0.08 0.11 -0.03 0.06 -0.08 0.01 -0.01 0.12 0.01 53 26 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.02 54 6 0.00 0.00 0.00 -0.07 -0.06 0.01 0.01 0.01 0.01 55 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 56 6 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.02 -0.01 57 6 0.01 0.00 -0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.02 58 7 -0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 59 6 -0.00 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.00 0.01 60 6 -0.00 0.00 0.00 -0.04 -0.03 0.01 -0.02 -0.01 0.02 61 6 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.02 62 6 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.01 63 6 -0.00 0.01 0.00 0.01 0.03 0.01 -0.00 0.03 0.03 64 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.02 65 6 -0.00 0.01 0.00 -0.03 0.08 0.04 -0.02 0.03 0.02 66 6 -0.00 0.00 -0.00 -0.01 0.02 0.01 -0.00 0.00 -0.00 67 8 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 68 8 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 69 7 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 70 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 71 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 72 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 73 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 74 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.00 75 6 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 0.01 0.01 76 6 0.00 -0.00 0.00 0.02 -0.02 0.01 0.02 -0.03 0.04 77 7 0.00 -0.01 -0.00 -0.02 -0.02 -0.01 0.01 0.02 -0.02 78 6 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 79 6 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 80 6 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.00 0.01 -0.01 81 6 0.01 0.00 -0.00 -0.03 -0.02 -0.01 0.00 0.01 -0.02 82 6 -0.01 -0.02 0.01 0.05 0.03 -0.00 0.00 0.00 0.00 83 6 0.01 -0.00 0.00 -0.01 0.04 0.03 -0.02 0.05 0.02 84 6 -0.01 -0.00 -0.01 -0.03 0.05 0.13 -0.08 0.07 0.13 85 7 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.02 0.01 -0.01 86 6 -0.00 -0.00 -0.01 -0.01 -0.02 -0.02 0.01 -0.00 -0.02 87 6 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.01 -0.03 -0.01 88 6 0.01 -0.00 0.00 -0.02 -0.04 -0.00 0.03 -0.01 0.01 89 6 0.00 0.00 0.00 -0.04 -0.04 -0.00 0.03 0.01 0.00 90 6 -0.00 -0.02 -0.00 0.07 0.01 -0.03 -0.01 -0.08 -0.02 91 6 0.02 0.00 0.01 0.01 -0.04 0.00 0.07 -0.01 0.03 92 6 0.01 0.00 -0.01 0.03 -0.05 -0.06 0.06 -0.00 -0.02 93 6 0.00 -0.01 -0.00 0.02 -0.05 -0.02 0.02 -0.04 -0.01 94 8 0.00 -0.01 0.00 0.03 -0.04 -0.03 0.03 -0.07 -0.00 95 8 -0.01 -0.01 0.00 0.02 -0.06 0.01 -0.02 -0.03 -0.00 96 1 -0.01 0.06 0.03 0.11 -0.23 -0.18 -0.05 0.20 0.12 97 1 0.07 -0.04 -0.05 -0.14 0.09 0.12 0.25 -0.17 -0.20 98 1 -0.07 -0.09 0.01 0.31 0.21 -0.04 -0.25 -0.32 0.03 99 1 -0.06 -0.06 -0.05 0.21 0.12 0.17 0.12 0.03 0.10 100 1 -0.01 -0.06 0.10 0.07 0.15 -0.23 -0.01 0.09 -0.13 101 1 0.04 0.04 0.00 -0.11 -0.12 0.05 -0.11 -0.11 0.04 102 1 0.03 0.01 -0.00 -0.03 -0.02 -0.01 0.09 0.02 -0.04 103 1 -0.01 0.03 0.01 0.02 -0.04 -0.01 -0.07 0.10 0.06 104 1 -0.00 -0.01 0.00 0.02 0.00 -0.00 -0.09 -0.09 -0.02 105 1 0.01 0.01 -0.00 0.05 0.06 -0.03 0.03 0.05 -0.01 106 1 -0.00 0.02 0.01 0.02 0.06 0.07 -0.00 0.06 0.07 107 1 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.02 108 1 0.00 -0.00 -0.02 -0.02 -0.08 -0.10 0.02 -0.01 -0.05 109 1 0.03 0.01 -0.02 0.08 -0.04 -0.09 0.08 0.03 -0.05 110 1 -0.01 0.00 -0.01 -0.03 -0.01 0.18 -0.07 -0.00 0.18 111 1 -0.01 0.01 -0.02 -0.03 0.07 0.14 -0.08 0.11 0.11 112 1 -0.03 -0.01 -0.01 -0.03 0.11 0.16 -0.11 0.13 0.17 113 1 0.00 -0.00 -0.00 0.01 -0.03 0.00 0.00 -0.06 0.03 114 1 -0.00 -0.00 -0.00 0.02 -0.02 0.01 0.03 -0.02 0.06 115 1 0.00 -0.01 0.01 0.02 -0.02 0.02 0.02 -0.05 0.06 116 1 -0.01 0.01 -0.00 -0.01 0.18 -0.02 -0.03 0.07 -0.01 117 1 -0.01 0.01 0.01 -0.07 0.10 0.14 -0.03 0.04 0.06 118 1 0.04 0.01 0.01 0.04 -0.02 0.01 0.14 0.01 0.03 119 1 0.01 -0.00 0.02 -0.00 -0.04 0.04 0.06 -0.02 0.09 120 1 -0.00 0.01 0.00 0.02 -0.00 0.00 0.01 0.01 0.03 121 1 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.03 122 1 0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.02 123 1 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.02 0.02 -0.02 124 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 0.00 0.01 125 1 0.01 0.01 0.01 -0.08 -0.07 0.01 0.01 0.00 0.02 126 1 0.00 -0.00 0.00 0.00 0.10 0.00 -0.01 0.12 -0.01 127 1 -0.01 -0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.03 128 6 0.03 -0.00 0.03 0.03 0.00 0.03 -0.02 0.00 -0.03 129 8 -0.01 -0.04 0.07 0.01 -0.01 0.06 -0.01 0.01 -0.05 130 6 0.01 0.01 0.03 0.02 0.02 0.02 -0.01 -0.01 -0.02 131 1 -0.03 -0.32 0.26 0.01 -0.09 0.10 -0.01 0.06 -0.07 132 1 -0.36 0.19 -0.10 -0.11 0.08 -0.03 0.08 -0.05 0.02 133 1 0.34 0.16 -0.09 0.13 0.08 -0.01 -0.10 -0.06 0.01 134 7 0.01 0.07 -0.03 -0.01 0.05 -0.04 0.02 -0.01 0.04 135 1 0.02 0.05 -0.02 -0.01 0.02 -0.03 0.02 0.01 0.03 136 1 -0.07 0.09 -0.06 -0.07 0.07 -0.09 0.07 -0.03 0.09 137 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 138 8 0.02 0.03 0.00 -0.01 -0.01 0.00 0.02 -0.00 -0.01 139 6 -0.02 -0.02 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 140 1 -0.02 -0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.00 -0.05 141 1 -0.05 -0.04 -0.02 -0.01 0.01 0.00 -0.06 -0.06 -0.03 142 1 -0.01 -0.03 0.04 -0.00 0.01 0.00 -0.01 -0.05 0.03 143 7 0.08 -0.05 0.03 -0.02 0.02 -0.00 -0.02 0.00 0.05 144 1 0.03 -0.02 0.02 0.01 0.01 -0.00 -0.03 0.00 0.06 145 1 0.09 -0.07 0.03 -0.02 0.02 -0.00 -0.01 0.02 0.06 146 6 0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.01 147 8 0.00 -0.01 0.03 -0.00 -0.01 0.01 -0.01 -0.01 0.03 148 6 -0.02 0.05 -0.04 -0.00 0.00 -0.01 -0.01 0.04 -0.02 149 1 -0.17 0.05 0.02 -0.01 0.00 -0.01 -0.08 0.04 0.01 150 1 0.10 -0.02 0.00 0.00 -0.00 -0.01 0.04 0.00 -0.02 151 1 -0.00 0.17 -0.17 -0.00 0.01 -0.02 -0.00 0.09 -0.08 152 7 -0.04 -0.01 -0.02 0.02 -0.01 0.01 0.02 -0.03 0.02 153 1 -0.02 -0.05 -0.03 -0.00 0.01 0.01 0.02 -0.07 0.01 154 1 -0.05 0.05 -0.04 0.02 -0.04 0.03 0.01 -0.01 0.01 46 47 48 A A A Frequencies -- 122.4350 125.1369 126.5355 Red. masses -- 2.5541 5.0985 2.7682 Frc consts -- 0.0226 0.0470 0.0261 IR Inten -- 3.6907 8.2370 2.8055 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.03 0.04 -0.02 -0.05 0.05 0.00 0.02 -0.02 2 1 -0.02 -0.05 0.05 -0.05 -0.07 0.07 0.01 0.02 -0.02 3 6 0.01 -0.02 0.03 -0.02 -0.03 0.04 0.00 0.01 -0.01 4 1 0.01 -0.02 0.04 -0.02 -0.03 0.05 -0.00 0.01 -0.02 5 6 0.02 -0.01 0.04 -0.01 -0.01 0.06 -0.00 0.00 -0.02 6 1 0.02 -0.00 0.04 -0.01 0.01 0.06 -0.00 0.00 -0.02 7 1 0.01 -0.00 0.04 -0.02 -0.01 0.06 -0.00 0.00 -0.02 8 6 0.01 -0.01 0.04 0.01 -0.02 0.06 -0.00 0.00 -0.02 9 7 -0.09 0.05 -0.05 -0.13 0.07 -0.06 0.03 -0.02 0.01 10 6 -0.09 0.05 -0.05 -0.12 0.06 -0.06 0.04 -0.02 0.02 11 1 -0.15 0.09 -0.12 -0.20 0.12 -0.15 0.06 -0.03 0.04 12 7 0.01 -0.01 0.03 0.02 -0.02 0.05 0.01 0.00 -0.01 13 6 0.08 -0.05 0.09 0.11 -0.08 0.14 -0.02 0.02 -0.03 14 1 0.16 -0.11 0.17 0.22 -0.15 0.24 -0.05 0.03 -0.05 15 6 -0.01 -0.01 -0.02 -0.01 -0.03 -0.02 0.00 0.01 0.01 16 8 -0.00 0.03 -0.05 0.02 0.01 -0.04 -0.00 -0.01 0.02 17 7 -0.01 -0.02 0.00 0.03 0.03 -0.01 -0.02 -0.04 -0.03 18 1 -0.01 -0.02 0.00 0.04 0.03 -0.02 -0.02 -0.06 -0.03 19 6 0.01 -0.01 0.01 -0.00 -0.00 -0.03 -0.01 -0.02 -0.02 20 1 0.02 -0.00 0.03 -0.02 -0.01 -0.07 -0.01 -0.02 -0.01 21 6 -0.00 -0.01 0.02 0.01 0.01 -0.06 -0.01 -0.01 0.00 22 1 -0.01 -0.00 0.04 0.02 -0.01 -0.09 -0.02 -0.01 0.01 23 1 0.00 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-0.02 -0.01 0.00 91 6 0.01 0.01 -0.00 -0.04 -0.05 -0.03 0.02 0.01 0.01 92 6 0.00 0.01 0.02 -0.01 -0.06 -0.06 0.01 0.02 0.02 93 6 -0.00 0.01 0.01 0.00 -0.04 -0.02 -0.00 0.01 0.01 94 8 0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.00 0.01 95 8 -0.01 0.01 0.00 0.04 -0.06 -0.00 -0.01 0.02 0.00 96 1 -0.03 -0.01 0.05 0.08 0.04 -0.08 -0.02 -0.00 0.02 97 1 -0.02 -0.02 -0.02 0.06 0.07 0.08 -0.01 -0.02 -0.02 98 1 -0.06 -0.04 0.01 0.13 0.12 -0.02 -0.03 -0.03 0.00 99 1 0.11 0.08 0.09 0.14 0.06 0.12 0.01 0.00 0.02 100 1 0.02 0.10 -0.16 -0.00 0.10 -0.21 -0.03 0.02 -0.06 101 1 -0.08 -0.08 -0.00 -0.12 -0.17 0.00 -0.05 -0.06 -0.02 102 1 -0.20 -0.02 0.07 -0.02 -0.01 0.03 0.14 0.01 -0.03 103 1 0.29 -0.26 -0.26 -0.11 0.03 0.14 -0.07 0.12 0.06 104 1 0.35 0.30 0.06 -0.14 -0.07 0.02 -0.08 -0.12 -0.02 105 1 0.02 0.02 -0.02 -0.10 -0.10 0.07 0.08 0.05 -0.05 106 1 0.01 0.01 0.03 -0.07 -0.08 -0.14 0.03 0.06 0.05 107 1 0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.02 108 1 0.02 0.02 0.03 -0.05 -0.09 -0.10 0.02 0.03 0.04 109 1 -0.01 0.01 0.03 0.04 -0.07 -0.09 -0.02 0.02 0.03 110 1 0.02 -0.01 -0.00 0.12 -0.06 0.05 0.02 -0.01 -0.00 111 1 0.02 -0.04 0.01 0.11 -0.10 0.05 0.02 -0.02 0.00 112 1 0.03 -0.01 -0.00 0.12 -0.02 0.05 0.03 -0.00 -0.01 113 1 -0.06 -0.05 0.09 -0.04 0.09 0.02 0.01 0.06 -0.06 114 1 0.02 -0.06 0.08 -0.05 0.06 -0.00 -0.08 0.04 -0.08 115 1 -0.03 -0.03 0.03 -0.07 0.06 -0.01 -0.05 0.00 -0.04 116 1 0.00 0.03 0.01 0.01 -0.01 -0.06 0.01 0.01 -0.00 117 1 -0.02 0.01 0.04 0.05 0.03 -0.12 -0.00 0.00 0.00 118 1 0.00 0.00 -0.01 -0.06 -0.03 -0.02 0.02 0.00 0.00 119 1 0.01 0.01 -0.01 -0.04 -0.04 -0.04 0.01 0.01 0.01 120 1 0.01 -0.02 0.01 -0.01 0.06 -0.11 -0.00 -0.01 -0.03 121 1 0.01 -0.03 0.01 -0.03 0.13 -0.08 0.01 0.00 -0.02 122 1 0.00 -0.01 0.01 -0.01 -0.02 0.03 -0.00 -0.01 -0.00 123 1 -0.04 -0.04 0.02 -0.00 -0.00 0.01 0.00 -0.02 0.00 124 1 0.03 0.02 -0.01 0.04 0.02 0.01 -0.01 -0.03 -0.01 125 1 0.00 -0.01 -0.01 0.05 0.04 0.01 -0.00 -0.00 -0.01 126 1 -0.01 -0.02 0.01 0.03 -0.05 0.02 0.01 -0.01 -0.00 127 1 0.02 -0.00 0.02 -0.03 -0.00 -0.00 -0.07 -0.08 -0.00 128 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 129 8 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 130 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 131 1 -0.02 -0.02 0.01 -0.01 0.01 -0.02 -0.01 -0.00 0.00 132 1 -0.03 0.01 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.00 133 1 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 134 7 0.01 0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 135 1 0.01 0.02 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 136 1 -0.00 0.02 0.01 0.02 -0.02 0.02 0.00 0.01 0.00 137 6 -0.05 0.01 0.00 0.03 -0.01 -0.01 -0.04 0.12 -0.00 138 8 -0.06 0.05 0.03 0.01 -0.02 -0.01 -0.19 0.16 0.07 139 6 0.04 0.05 0.03 0.02 -0.04 -0.01 -0.02 -0.13 0.08 140 1 0.02 0.02 0.10 0.02 -0.04 -0.01 -0.02 -0.13 0.12 141 1 0.12 0.11 0.06 0.02 -0.07 -0.03 -0.00 -0.28 -0.07 142 1 0.03 0.09 -0.07 0.01 -0.05 0.03 -0.03 -0.19 0.27 143 7 0.10 -0.11 -0.08 -0.03 0.05 0.02 0.17 -0.09 0.10 144 1 0.09 -0.10 -0.09 -0.04 0.04 0.03 0.13 -0.12 0.15 145 1 0.02 -0.06 -0.09 -0.01 0.06 0.02 0.06 0.09 0.10 146 6 -0.01 0.00 -0.00 -0.02 0.01 0.02 -0.01 0.00 0.01 147 8 -0.01 -0.00 0.01 -0.02 -0.00 0.04 -0.01 0.00 0.01 148 6 0.00 -0.01 0.01 -0.00 0.01 0.01 -0.03 0.01 0.01 149 1 0.02 -0.01 -0.00 0.01 0.02 0.01 -0.02 0.03 0.01 150 1 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.05 0.03 -0.00 151 1 0.00 -0.02 0.03 -0.00 0.01 0.02 -0.04 -0.01 0.01 152 7 0.01 -0.02 0.06 -0.04 -0.06 0.05 0.01 -0.01 -0.04 153 1 0.01 -0.06 0.05 -0.05 -0.10 0.04 0.02 0.01 -0.03 154 1 0.00 -0.03 0.05 -0.05 -0.07 0.05 0.00 -0.02 -0.05 55 56 57 A A A Frequencies -- 155.0279 157.1209 161.9633 Red. masses -- 2.1516 4.7655 5.0764 Frc consts -- 0.0305 0.0693 0.0785 IR Inten -- 3.5729 8.4838 1.2248 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.01 0.08 -0.00 -0.07 0.01 -0.03 0.05 2 1 0.01 0.00 0.01 0.05 -0.01 -0.07 0.01 -0.04 0.04 3 6 -0.00 0.00 0.01 0.05 -0.02 -0.06 0.00 -0.02 0.04 4 1 -0.00 0.01 0.00 0.05 -0.03 -0.09 -0.00 -0.01 0.02 5 6 -0.01 -0.00 0.01 0.02 -0.01 -0.04 -0.03 -0.03 0.04 6 1 -0.01 -0.00 0.02 0.02 -0.06 -0.04 -0.03 -0.03 0.09 7 1 -0.02 -0.01 0.01 0.03 0.04 -0.05 -0.07 -0.06 0.04 8 6 -0.01 -0.00 -0.00 -0.04 0.00 0.01 -0.04 -0.02 -0.02 9 7 0.02 -0.01 0.01 -0.08 -0.02 0.02 -0.00 -0.00 -0.02 10 6 0.01 -0.01 -0.00 -0.07 -0.02 0.07 -0.03 0.01 -0.09 11 1 0.02 -0.01 0.01 -0.09 -0.04 0.09 -0.01 0.03 -0.10 12 7 -0.02 0.00 -0.03 -0.04 0.01 0.10 -0.07 0.00 -0.12 13 6 -0.04 0.01 -0.03 -0.02 0.02 0.07 -0.08 -0.01 -0.10 14 1 -0.06 0.02 -0.05 0.01 0.04 0.09 -0.12 -0.03 -0.12 15 6 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 16 8 0.00 0.02 -0.01 -0.04 -0.06 0.00 -0.01 0.02 -0.03 17 7 -0.02 -0.00 0.00 0.03 0.01 -0.02 0.02 0.01 -0.01 18 1 -0.03 -0.01 0.00 0.03 0.01 -0.02 0.03 0.02 -0.01 19 6 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.02 0.00 -0.00 20 1 -0.02 0.00 0.01 0.02 -0.01 -0.04 0.03 -0.00 -0.01 21 6 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.02 22 1 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.02 23 1 -0.02 0.01 -0.01 0.02 -0.02 0.01 0.02 -0.01 0.03 24 16 -0.00 -0.01 -0.00 -0.01 0.02 0.00 -0.02 0.02 0.03 25 6 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 26 8 0.03 -0.01 0.00 -0.03 -0.03 -0.02 0.01 -0.02 -0.00 27 7 -0.03 0.02 -0.02 -0.08 0.00 -0.05 -0.10 -0.01 -0.07 28 1 -0.04 0.04 -0.04 -0.07 -0.01 -0.05 -0.09 -0.04 -0.05 29 6 -0.02 0.00 -0.00 -0.04 -0.01 -0.04 -0.03 -0.03 -0.05 30 1 -0.01 -0.02 -0.02 -0.00 -0.03 -0.08 0.05 -0.02 -0.14 31 6 -0.01 -0.01 0.01 0.01 -0.02 0.05 0.07 -0.04 0.12 32 1 -0.02 0.01 0.03 -0.04 0.01 0.12 -0.02 0.02 0.27 33 1 0.01 -0.05 0.03 0.09 -0.05 0.07 0.23 -0.09 0.16 34 16 -0.01 -0.03 -0.06 -0.00 -0.03 0.00 0.06 -0.05 0.07 35 6 0.01 0.01 0.01 -0.01 -0.01 -0.03 -0.02 -0.03 -0.06 36 8 0.07 -0.01 -0.01 -0.01 -0.03 -0.02 0.04 -0.05 -0.08 37 7 -0.01 0.02 0.02 0.04 0.01 -0.05 -0.02 -0.00 -0.05 38 1 -0.02 0.02 0.03 0.01 0.02 -0.05 -0.06 0.02 -0.06 39 6 0.01 0.02 0.00 0.06 0.02 -0.01 0.02 0.01 -0.01 40 1 -0.00 0.04 -0.01 0.09 -0.01 0.01 0.05 -0.02 0.02 41 6 0.01 -0.00 -0.02 0.03 0.07 0.03 0.02 0.10 0.02 42 1 0.03 -0.02 -0.01 0.02 0.13 -0.01 0.03 0.19 -0.04 43 1 0.01 -0.01 -0.04 0.01 0.09 0.10 0.01 0.13 0.13 44 6 0.01 -0.00 -0.03 0.03 0.02 0.03 0.02 0.04 -0.00 45 7 0.01 -0.01 -0.03 0.01 0.01 0.02 -0.01 0.01 0.01 46 6 0.01 -0.01 -0.03 0.00 0.01 -0.00 0.00 -0.03 -0.00 47 1 0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.06 0.00 48 7 0.01 -0.01 -0.03 0.02 0.01 -0.01 0.04 -0.03 -0.02 49 6 0.00 -0.00 -0.04 0.03 0.02 0.01 0.04 0.01 -0.02 50 1 0.00 0.00 -0.04 0.04 0.02 0.01 0.07 0.02 -0.03 51 6 0.01 0.01 0.01 0.06 0.03 -0.02 0.02 0.01 -0.01 52 8 0.01 0.02 0.00 0.06 0.02 -0.02 0.03 0.01 -0.01 53 26 -0.01 -0.01 -0.01 -0.02 0.00 0.03 0.00 -0.01 -0.04 54 6 -0.02 -0.00 -0.00 -0.01 0.02 0.01 0.05 0.01 -0.01 55 6 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 0.03 -0.01 56 6 0.07 0.04 0.00 -0.07 -0.06 0.01 -0.04 -0.01 0.01 57 6 -0.07 -0.04 0.01 0.06 0.07 -0.00 0.03 -0.01 0.00 58 7 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 0.02 -0.02 59 6 -0.01 -0.00 -0.00 0.01 0.03 0.01 0.02 0.01 -0.01 60 6 0.00 0.00 -0.01 0.04 0.04 -0.02 -0.02 -0.00 0.03 61 6 0.00 -0.00 -0.01 0.04 0.01 -0.01 -0.05 0.02 0.02 62 6 -0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.02 0.03 -0.00 63 6 0.01 -0.00 -0.01 0.02 -0.02 -0.02 -0.07 0.03 0.04 64 6 0.00 -0.00 -0.00 0.01 0.04 -0.06 -0.01 -0.02 0.08 65 6 0.01 -0.01 -0.00 0.02 -0.00 -0.06 -0.03 0.01 0.05 66 6 0.01 -0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 67 8 0.00 0.00 0.00 -0.00 -0.02 0.03 -0.01 0.02 -0.04 68 8 0.01 -0.00 0.00 -0.09 0.03 -0.01 0.07 -0.04 -0.01 69 7 0.01 0.00 0.01 -0.06 -0.06 0.01 -0.01 0.03 0.00 70 6 0.01 -0.00 0.01 -0.03 -0.04 0.00 -0.01 0.04 -0.00 71 6 0.01 0.00 0.01 -0.01 -0.03 -0.00 -0.01 0.03 0.01 72 6 0.02 0.01 0.01 -0.04 -0.05 0.00 -0.02 0.03 0.01 73 6 0.04 0.02 0.01 -0.07 -0.07 0.00 -0.02 0.02 0.01 74 6 -0.01 -0.00 0.01 0.08 0.03 -0.01 -0.02 0.01 0.00 75 6 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.03 76 6 -0.04 0.03 0.02 0.05 -0.04 -0.04 -0.02 -0.01 0.06 77 7 -0.01 -0.00 -0.00 -0.01 0.02 0.00 -0.02 -0.05 0.01 78 6 0.05 0.03 0.00 -0.03 0.00 0.01 -0.02 -0.04 0.00 79 6 0.05 0.04 0.02 0.01 0.04 0.00 0.01 -0.03 -0.01 80 6 -0.01 0.02 0.02 0.03 0.06 -0.00 0.05 -0.01 -0.00 81 6 -0.04 -0.01 0.01 0.03 0.06 -0.00 0.02 -0.02 0.00 82 6 0.06 0.01 0.09 0.02 0.04 0.01 0.01 -0.02 -0.02 83 6 -0.01 0.01 0.01 -0.00 0.03 -0.01 0.05 -0.01 0.01 84 6 -0.06 0.02 0.00 -0.09 0.04 -0.07 0.03 0.00 0.05 85 7 -0.03 -0.01 0.00 0.00 0.03 0.01 0.02 -0.02 -0.02 86 6 -0.04 -0.02 0.00 0.02 0.03 0.01 0.02 -0.01 -0.01 87 6 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.02 0.01 -0.02 88 6 -0.01 -0.01 0.00 -0.01 -0.02 0.02 0.04 0.02 -0.03 89 6 -0.02 -0.01 0.00 -0.02 0.01 0.02 0.05 -0.00 -0.03 90 6 0.04 0.03 -0.01 -0.01 -0.04 0.01 -0.03 -0.01 -0.00 91 6 0.02 0.00 0.02 0.02 -0.02 0.04 -0.02 0.01 -0.06 92 6 0.02 -0.00 0.00 0.04 -0.03 -0.05 -0.05 0.02 0.04 93 6 0.01 -0.02 0.00 0.02 -0.05 -0.01 -0.03 0.04 0.01 94 8 0.01 -0.03 0.01 0.02 -0.06 -0.00 -0.02 0.06 -0.01 95 8 -0.01 -0.01 0.00 0.01 -0.05 0.00 -0.00 0.04 -0.01 96 1 0.04 0.05 -0.07 -0.00 -0.05 0.01 -0.03 -0.01 0.05 97 1 0.07 0.03 0.03 -0.02 -0.04 -0.02 -0.04 -0.02 -0.03 98 1 0.07 0.05 -0.01 -0.00 -0.05 0.02 -0.07 -0.03 -0.01 99 1 -0.25 -0.13 -0.22 -0.07 0.03 -0.06 0.03 -0.01 0.01 100 1 0.10 -0.27 0.52 0.03 -0.02 0.10 0.01 0.00 -0.05 101 1 0.35 0.37 0.05 0.09 0.12 -0.01 -0.01 -0.05 -0.01 102 1 0.03 0.00 0.00 -0.00 0.02 0.06 -0.07 0.00 0.00 103 1 -0.03 0.03 0.05 0.14 -0.03 -0.15 0.00 -0.04 -0.01 104 1 -0.04 -0.03 0.00 0.19 0.14 0.04 0.00 0.04 0.01 105 1 -0.00 -0.01 -0.00 -0.02 -0.04 0.02 -0.03 0.04 0.01 106 1 0.01 -0.01 -0.02 0.02 -0.05 -0.07 -0.09 0.07 0.08 107 1 0.01 0.01 -0.01 0.04 0.01 -0.02 -0.09 -0.02 0.06 108 1 0.01 -0.01 -0.01 -0.02 -0.07 -0.10 0.01 0.06 0.09 109 1 0.03 0.01 -0.01 0.11 -0.00 -0.09 -0.11 -0.01 0.08 110 1 -0.11 0.03 -0.02 -0.14 0.06 -0.10 0.05 -0.03 0.07 111 1 -0.06 0.06 0.04 -0.10 0.11 -0.06 0.02 0.01 0.02 112 1 -0.04 -0.01 -0.02 -0.11 -0.03 -0.09 -0.00 0.02 0.07 113 1 -0.04 0.04 0.03 0.04 -0.04 -0.04 -0.03 -0.02 0.05 114 1 -0.04 0.04 0.03 0.06 -0.08 -0.08 -0.00 0.01 0.08 115 1 -0.07 0.02 0.00 0.09 0.00 -0.05 -0.02 -0.02 0.07 116 1 0.01 -0.02 0.01 0.03 -0.06 -0.03 -0.05 0.06 0.02 117 1 0.01 -0.02 -0.02 0.05 -0.02 -0.11 -0.05 0.02 0.10 118 1 0.05 0.00 0.02 0.09 0.01 0.05 -0.10 -0.02 -0.06 119 1 0.01 0.00 0.05 0.01 -0.02 0.10 -0.01 0.00 -0.13 120 1 -0.00 -0.00 -0.00 -0.01 0.02 -0.09 0.01 0.02 0.12 121 1 0.00 -0.00 -0.01 -0.01 0.08 -0.07 -0.01 -0.06 0.10 122 1 -0.09 -0.05 0.01 0.09 0.09 -0.01 0.05 0.01 0.00 123 1 0.10 0.07 -0.00 -0.08 -0.08 0.02 -0.06 -0.01 -0.01 124 1 -0.00 -0.02 0.00 -0.00 -0.01 0.01 -0.03 0.02 -0.01 125 1 -0.02 -0.00 -0.00 -0.01 0.02 0.01 0.06 0.01 -0.01 126 1 0.03 0.02 0.02 0.01 0.02 -0.00 0.05 0.02 -0.00 127 1 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.03 0.04 128 6 0.01 0.00 0.01 0.02 -0.01 -0.02 0.03 -0.01 0.04 129 8 0.01 0.00 0.01 0.01 -0.03 0.06 0.04 0.01 0.05 130 6 0.01 0.00 0.01 -0.07 0.02 -0.04 0.02 0.00 0.03 131 1 0.01 0.02 0.00 -0.09 -0.05 -0.06 0.02 0.02 0.02 132 1 0.02 -0.01 0.01 -0.13 0.05 -0.04 0.03 -0.00 0.03 133 1 0.00 -0.00 0.01 -0.05 0.07 -0.02 0.01 0.01 0.04 134 7 -0.01 -0.00 -0.01 0.03 0.05 0.02 -0.04 -0.03 -0.04 135 1 -0.01 -0.01 -0.00 0.06 0.09 0.00 -0.05 -0.07 -0.02 136 1 -0.01 0.00 -0.02 -0.02 0.07 0.06 -0.07 -0.03 -0.09 137 6 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.01 -0.00 -0.00 138 8 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 139 6 -0.01 0.02 0.00 0.02 -0.03 -0.00 0.01 -0.02 0.00 140 1 -0.01 0.02 0.01 0.02 -0.04 0.01 0.01 -0.02 0.00 141 1 -0.01 0.02 0.01 0.03 -0.04 -0.02 0.02 -0.03 -0.01 142 1 -0.01 0.02 -0.01 0.02 -0.03 0.01 0.01 -0.02 0.01 143 7 0.02 -0.02 -0.01 -0.04 0.02 0.01 -0.00 0.02 0.01 144 1 0.02 -0.02 -0.01 -0.03 0.01 0.02 -0.01 0.01 0.02 145 1 -0.01 -0.00 -0.01 -0.01 0.01 0.02 -0.00 0.03 0.02 146 6 -0.02 0.01 0.00 -0.05 0.01 0.01 -0.06 0.00 0.02 147 8 -0.03 0.03 0.01 -0.09 0.04 0.08 -0.11 0.04 0.12 148 6 0.01 -0.03 0.04 0.07 0.00 0.03 0.10 0.02 0.02 149 1 0.06 -0.06 0.01 0.13 -0.02 -0.01 0.17 0.00 -0.02 150 1 0.00 -0.01 0.05 0.07 -0.01 -0.01 0.13 -0.02 -0.05 151 1 0.02 -0.04 0.10 0.09 0.02 0.12 0.13 0.08 0.12 152 7 0.01 0.01 0.01 0.05 0.05 -0.02 0.02 0.04 -0.01 153 1 0.01 -0.01 0.00 0.06 0.04 -0.02 0.02 0.01 -0.01 154 1 0.01 0.01 0.00 0.05 0.06 -0.02 0.02 0.05 -0.01 58 59 60 A A A Frequencies -- 163.0316 167.5360 174.6647 Red. masses -- 3.9211 5.0404 4.8269 Frc consts -- 0.0614 0.0834 0.0868 IR Inten -- 3.5639 9.2257 7.5670 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.01 0.03 0.05 -0.04 0.01 0.14 -0.04 -0.08 2 1 -0.02 -0.00 0.02 0.04 -0.04 0.02 0.10 -0.06 -0.06 3 6 -0.01 -0.00 0.02 0.02 -0.03 0.00 0.05 -0.04 -0.08 4 1 -0.01 -0.01 0.04 0.01 -0.02 -0.04 0.03 -0.02 -0.20 5 6 0.01 -0.00 0.01 -0.05 -0.03 0.03 -0.11 -0.01 0.03 6 1 0.01 0.01 -0.01 -0.05 -0.05 0.11 -0.09 -0.04 0.19 7 1 0.03 -0.01 0.02 -0.11 -0.04 0.02 -0.25 0.04 -0.02 8 6 0.02 -0.00 -0.00 -0.08 -0.02 -0.01 -0.12 0.00 0.03 9 7 0.01 0.01 -0.01 -0.04 -0.02 0.00 -0.10 0.01 0.04 10 6 -0.00 0.01 -0.03 -0.05 -0.01 -0.03 -0.05 -0.02 0.06 11 1 -0.01 0.02 -0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.08 12 7 -0.00 0.01 -0.03 -0.08 -0.00 -0.06 -0.03 -0.03 0.07 13 6 0.01 -0.00 -0.02 -0.11 0.00 -0.06 -0.08 -0.02 0.05 14 1 0.01 -0.01 -0.01 -0.14 0.00 -0.09 -0.08 -0.02 0.05 15 6 -0.01 -0.00 0.01 -0.00 -0.02 -0.01 0.01 -0.04 -0.04 16 8 0.01 0.01 0.00 -0.02 -0.01 -0.03 -0.05 -0.09 -0.02 17 7 0.01 0.01 -0.02 -0.01 -0.02 -0.01 -0.03 -0.00 0.03 18 1 0.01 0.00 -0.02 -0.01 -0.03 -0.01 -0.04 -0.01 0.03 19 6 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.02 0.03 20 1 0.02 -0.01 -0.02 -0.01 -0.01 -0.00 -0.04 0.03 0.04 21 6 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.02 -0.02 22 1 -0.02 0.00 0.04 0.01 -0.00 -0.01 0.01 -0.00 -0.05 23 1 -0.00 -0.05 0.02 -0.00 -0.00 -0.01 -0.03 0.05 -0.04 24 16 0.00 0.01 -0.01 -0.00 0.01 -0.02 0.03 -0.04 -0.02 25 6 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.02 0.00 0.02 26 8 -0.00 -0.00 -0.01 -0.02 0.01 -0.01 0.05 0.00 0.03 27 7 -0.04 0.02 -0.04 0.10 -0.06 0.11 0.01 0.00 0.00 28 1 -0.03 0.02 -0.03 0.09 -0.05 0.11 0.00 0.01 -0.01 29 6 -0.01 0.01 -0.02 0.05 -0.00 0.06 -0.01 0.00 0.00 30 1 -0.01 -0.02 -0.04 0.05 0.06 0.08 -0.03 -0.00 0.02 31 6 -0.00 0.02 -0.01 0.05 -0.03 0.06 -0.03 0.01 -0.04 32 1 -0.01 0.04 0.01 0.05 -0.01 0.07 -0.01 -0.03 -0.09 33 1 0.02 0.02 -0.00 0.05 -0.05 0.08 -0.08 0.03 -0.06 34 16 -0.01 0.02 -0.02 -0.01 -0.04 0.03 -0.02 0.02 0.00 35 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 36 8 0.07 -0.02 -0.04 -0.02 0.03 -0.00 0.00 0.00 0.01 37 7 -0.06 0.01 0.03 0.04 -0.01 -0.02 -0.03 0.00 0.02 38 1 -0.07 0.01 0.03 0.03 -0.01 -0.02 -0.01 0.00 0.01 39 6 -0.05 0.00 0.00 0.04 -0.00 -0.01 -0.02 0.00 0.01 40 1 -0.08 0.03 -0.02 0.05 -0.02 -0.00 -0.02 0.01 0.01 41 6 -0.02 -0.04 -0.04 0.05 0.07 -0.01 -0.01 -0.01 0.00 42 1 -0.01 -0.08 -0.01 0.03 0.11 -0.04 -0.00 -0.01 0.01 43 1 -0.02 -0.05 -0.09 0.11 0.08 0.03 -0.02 -0.01 -0.00 44 6 -0.01 -0.03 -0.02 0.01 0.13 -0.06 -0.01 -0.02 0.00 45 7 0.01 -0.01 -0.02 0.04 0.08 -0.01 -0.01 -0.02 0.00 46 6 0.02 -0.02 0.02 0.03 0.08 -0.02 -0.00 -0.03 0.00 47 1 0.04 -0.02 0.03 0.05 0.05 0.02 -0.01 -0.03 -0.00 48 7 0.01 -0.03 0.05 -0.00 0.12 -0.06 0.01 -0.03 0.00 49 6 -0.00 -0.04 0.02 -0.02 0.16 -0.11 0.01 -0.03 0.00 50 1 -0.02 -0.06 0.04 -0.04 0.20 -0.15 0.02 -0.03 0.00 51 6 -0.03 -0.01 0.03 0.04 0.03 -0.01 -0.03 -0.01 0.00 52 8 -0.02 -0.00 0.03 0.04 0.07 -0.01 -0.04 -0.02 -0.00 53 26 0.02 0.00 0.01 -0.01 0.01 0.00 0.02 -0.02 0.01 54 6 -0.06 -0.04 0.03 -0.04 -0.03 0.01 0.02 0.01 0.00 55 6 0.15 0.10 0.00 0.07 0.03 -0.01 0.06 0.05 0.01 56 6 -0.06 -0.06 -0.02 -0.01 -0.01 0.02 0.08 0.05 -0.04 57 6 0.03 0.05 -0.01 -0.06 -0.04 0.04 0.05 0.02 -0.04 58 7 0.04 0.01 0.03 0.00 -0.01 0.00 0.02 0.01 0.01 59 6 -0.03 -0.04 0.03 -0.02 -0.03 0.00 0.00 0.00 0.01 60 6 -0.04 -0.05 0.02 -0.01 -0.03 -0.01 -0.01 -0.00 0.01 61 6 0.03 -0.01 0.02 0.03 -0.01 -0.01 0.02 0.01 0.01 62 6 0.10 0.04 0.02 0.04 0.00 -0.00 0.04 0.02 0.02 63 6 0.02 -0.08 -0.01 0.04 -0.04 -0.04 0.01 -0.02 0.00 64 6 -0.02 -0.04 0.02 -0.00 -0.02 -0.02 -0.01 -0.00 0.01 65 6 -0.04 0.07 0.06 -0.01 0.02 0.01 -0.02 0.03 0.02 66 6 -0.01 0.01 0.02 -0.00 0.00 0.01 -0.01 0.00 0.01 67 8 -0.02 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 68 8 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.00 69 7 0.05 0.01 -0.03 0.03 0.00 -0.01 0.05 0.03 -0.00 70 6 0.09 0.04 -0.02 0.05 0.01 -0.01 0.05 0.04 0.01 71 6 0.01 -0.01 -0.03 0.01 -0.02 -0.01 0.03 0.04 -0.00 72 6 -0.04 -0.06 -0.04 -0.00 -0.03 -0.01 0.05 0.06 -0.01 73 6 -0.02 -0.04 -0.03 0.01 -0.02 -0.00 0.06 0.05 -0.02 74 6 -0.05 -0.06 -0.02 -0.03 -0.04 0.00 -0.10 -0.04 0.02 75 6 -0.01 -0.04 -0.04 -0.01 -0.02 -0.03 0.02 0.02 0.00 76 6 0.08 -0.07 -0.11 0.01 0.01 -0.08 -0.03 0.01 0.06 77 7 -0.02 0.01 -0.02 -0.02 0.01 0.03 0.03 -0.00 -0.04 78 6 -0.04 -0.01 -0.01 -0.03 0.00 0.03 0.05 0.01 -0.04 79 6 -0.01 0.03 -0.01 -0.04 -0.01 0.03 0.03 -0.00 -0.03 80 6 0.01 0.06 -0.02 -0.04 -0.02 0.03 0.02 -0.00 -0.03 81 6 0.01 0.05 -0.02 -0.04 -0.02 0.03 0.03 0.01 -0.04 82 6 0.01 0.04 -0.01 -0.04 0.00 0.01 0.01 -0.04 -0.02 83 6 -0.00 0.05 -0.02 -0.02 -0.05 0.01 -0.01 0.01 -0.01 84 6 -0.04 0.06 -0.06 0.00 -0.06 -0.04 -0.04 0.02 0.02 85 7 -0.02 0.01 0.03 -0.03 -0.02 0.03 0.04 0.01 -0.02 86 6 0.00 0.02 0.02 -0.04 -0.02 0.03 0.05 0.02 -0.03 87 6 -0.00 0.01 0.03 -0.03 -0.00 0.03 0.04 0.01 -0.02 88 6 -0.00 0.01 0.04 -0.01 0.01 0.03 0.04 0.01 -0.02 89 6 -0.03 -0.00 0.04 -0.03 -0.01 0.02 0.04 0.01 -0.02 90 6 -0.04 -0.03 0.03 0.00 0.03 0.03 -0.01 -0.05 -0.02 91 6 0.02 0.03 0.05 0.04 0.02 0.05 -0.03 -0.01 -0.05 92 6 0.01 0.04 0.02 0.04 0.02 0.03 -0.05 0.01 0.01 93 6 -0.00 0.03 0.01 0.01 -0.00 0.01 -0.03 0.03 -0.00 94 8 0.01 0.01 -0.00 0.03 -0.05 0.01 -0.03 0.07 -0.02 95 8 -0.02 0.03 0.00 -0.02 0.01 0.00 0.01 0.03 -0.00 96 1 -0.04 -0.05 0.07 0.00 0.05 0.01 -0.02 -0.07 0.03 97 1 -0.06 -0.04 -0.01 0.03 0.03 0.06 -0.04 -0.06 -0.08 98 1 -0.07 -0.06 0.04 0.01 0.04 0.03 -0.04 -0.08 -0.01 99 1 -0.04 0.04 -0.05 0.05 0.04 0.10 0.01 -0.07 -0.03 100 1 0.03 -0.01 0.04 -0.05 0.08 -0.12 -0.02 -0.03 0.01 101 1 0.05 0.09 -0.02 -0.13 -0.10 0.02 0.00 -0.03 -0.01 102 1 -0.04 -0.06 -0.07 0.06 -0.04 -0.05 -0.12 -0.04 -0.04 103 1 -0.07 -0.06 0.07 -0.08 0.03 0.09 -0.12 -0.07 0.14 104 1 -0.11 -0.11 -0.05 -0.11 -0.14 -0.03 -0.17 -0.08 -0.03 105 1 -0.17 -0.16 0.13 -0.09 -0.09 0.05 -0.09 -0.06 0.08 106 1 0.07 -0.25 -0.20 0.09 -0.17 -0.15 0.04 -0.11 -0.10 107 1 0.12 0.08 -0.00 0.11 0.08 -0.04 0.07 0.07 0.01 108 1 0.01 0.03 0.02 0.03 0.02 0.02 -0.01 0.03 0.05 109 1 0.01 0.06 0.02 0.03 0.05 0.02 -0.08 -0.01 0.04 110 1 -0.06 0.07 -0.07 -0.01 -0.02 -0.07 -0.04 -0.01 0.05 111 1 -0.05 0.09 -0.06 0.01 -0.08 -0.02 -0.04 0.04 0.02 112 1 -0.05 0.01 -0.07 0.03 -0.09 -0.06 -0.06 0.04 0.04 113 1 0.10 -0.09 -0.14 0.03 0.04 -0.07 -0.02 -0.00 0.04 114 1 0.06 -0.11 -0.16 -0.01 -0.01 -0.12 -0.03 0.07 0.11 115 1 0.15 -0.04 -0.07 0.02 0.04 -0.10 -0.07 -0.04 0.08 116 1 -0.02 0.20 -0.01 0.01 0.05 -0.00 -0.02 0.07 -0.01 117 1 -0.10 0.10 0.19 -0.02 0.03 0.05 -0.04 0.04 0.06 118 1 0.06 0.04 0.05 0.09 0.02 0.05 -0.08 -0.02 -0.05 119 1 0.01 0.02 0.08 0.03 0.02 0.10 -0.01 -0.02 -0.10 120 1 0.01 -0.03 0.02 0.00 -0.02 -0.02 0.00 0.00 0.02 121 1 0.01 -0.05 0.01 0.02 -0.01 -0.03 -0.01 -0.01 0.02 122 1 0.06 0.05 -0.02 -0.08 -0.06 0.04 0.06 0.02 -0.04 123 1 -0.09 -0.10 0.01 -0.02 -0.03 0.04 0.10 0.07 -0.05 124 1 0.18 0.14 0.01 0.09 0.05 -0.01 0.08 0.07 0.01 125 1 -0.09 -0.06 0.03 -0.06 -0.04 0.00 0.02 0.00 0.01 126 1 0.00 0.04 -0.02 -0.03 -0.08 0.03 -0.02 0.04 -0.03 127 1 0.00 -0.03 -0.03 -0.01 -0.04 -0.05 0.00 0.02 0.01 128 6 -0.00 -0.00 0.01 0.04 -0.01 0.04 0.05 -0.03 0.01 129 8 -0.00 0.01 -0.02 0.05 -0.00 0.09 0.06 -0.03 0.15 130 6 0.03 -0.01 0.01 -0.02 0.02 0.01 -0.11 0.04 -0.04 131 1 0.04 0.01 0.03 -0.03 0.01 -0.03 -0.16 -0.03 -0.14 132 1 0.04 -0.02 0.01 -0.02 0.02 0.01 -0.16 0.07 -0.04 133 1 0.03 -0.02 0.00 -0.04 0.05 0.04 -0.15 0.13 0.02 134 7 -0.01 -0.03 -0.01 -0.03 -0.01 -0.03 0.01 0.05 -0.00 135 1 -0.02 -0.04 0.00 -0.02 -0.03 -0.02 0.06 0.07 -0.02 136 1 0.00 -0.03 -0.02 -0.07 0.00 -0.06 -0.05 0.07 0.03 137 6 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.02 0.01 0.02 138 8 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 139 6 0.01 -0.02 0.00 0.01 0.00 -0.00 -0.04 0.04 0.00 140 1 0.01 -0.02 0.01 0.01 -0.00 0.00 -0.04 0.06 -0.02 141 1 0.03 -0.03 -0.01 0.02 0.01 0.00 -0.06 0.06 0.02 142 1 0.01 -0.02 0.01 0.01 0.00 -0.02 -0.03 0.05 -0.01 143 7 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.04 -0.03 -0.00 144 1 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.04 -0.02 -0.01 145 1 -0.00 0.01 -0.00 0.01 -0.02 -0.01 -0.01 -0.00 -0.01 146 6 -0.02 0.01 -0.00 0.05 -0.02 0.01 0.01 -0.00 -0.01 147 8 -0.03 0.01 0.03 0.08 -0.02 -0.06 0.01 -0.01 -0.02 148 6 0.03 -0.01 0.02 -0.06 0.03 -0.03 -0.01 -0.00 -0.00 149 1 0.06 -0.02 -0.01 -0.12 0.08 0.02 -0.02 -0.01 -0.00 150 1 0.03 -0.01 0.00 -0.06 0.03 -0.02 -0.01 -0.00 0.01 151 1 0.04 -0.00 0.06 -0.08 0.01 -0.14 -0.02 -0.01 -0.02 152 7 -0.04 -0.05 0.05 0.04 0.03 -0.01 -0.02 -0.00 -0.01 153 1 -0.06 -0.08 0.04 0.05 0.02 -0.01 -0.01 0.01 -0.01 154 1 -0.04 -0.06 0.06 0.04 0.06 -0.01 -0.02 -0.01 -0.02 61 62 63 A A A Frequencies -- 176.4569 179.9126 183.4143 Red. masses -- 3.9364 3.0469 2.9674 Frc consts -- 0.0722 0.0581 0.0588 IR Inten -- 5.7700 7.2685 5.0438 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 0.01 0.01 -0.01 0.04 -0.01 -0.02 -0.03 2 1 0.01 0.01 0.01 0.02 -0.01 0.03 -0.02 -0.03 -0.02 3 6 -0.00 0.01 0.00 -0.00 -0.00 0.03 0.00 -0.02 -0.03 4 1 -0.00 0.02 -0.02 -0.01 0.01 0.01 0.01 -0.04 -0.01 5 6 -0.04 -0.01 0.01 -0.05 -0.03 0.03 0.05 0.02 -0.02 6 1 -0.03 -0.00 0.05 -0.04 -0.02 0.08 0.05 0.01 -0.08 7 1 -0.07 -0.02 0.01 -0.09 -0.07 0.03 0.10 0.08 -0.03 8 6 -0.03 -0.01 -0.02 -0.04 -0.02 -0.04 0.03 0.03 0.06 9 7 0.00 -0.01 0.00 0.01 -0.02 -0.03 -0.02 0.02 0.04 10 6 0.02 -0.03 0.01 0.01 -0.02 -0.06 -0.06 0.05 0.05 11 1 0.04 -0.03 0.02 0.04 -0.02 -0.06 -0.10 0.05 0.04 12 7 0.00 -0.02 -0.01 -0.02 -0.03 -0.09 -0.04 0.07 0.06 13 6 -0.03 -0.01 -0.02 -0.06 -0.03 -0.09 0.01 0.06 0.08 14 1 -0.04 -0.01 -0.04 -0.09 -0.03 -0.12 0.04 0.07 0.09 15 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 16 8 0.00 0.02 -0.01 -0.00 0.04 -0.02 -0.01 -0.07 0.03 17 7 -0.05 -0.05 0.03 -0.03 -0.02 0.01 -0.05 -0.03 0.01 18 1 -0.06 -0.06 0.03 -0.04 -0.03 0.01 -0.06 -0.05 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-0.02 0.00 0.00 0.00 0.02 141 1 0.06 -0.08 -0.03 0.01 -0.03 -0.01 0.02 0.00 0.00 142 1 0.02 -0.06 0.04 -0.00 -0.02 0.02 0.01 0.00 -0.01 143 7 -0.04 0.02 -0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.01 144 1 -0.04 0.02 -0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.01 145 1 0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 146 6 0.01 0.01 -0.04 0.02 0.03 -0.05 0.02 0.01 -0.01 147 8 0.01 -0.00 -0.01 0.04 -0.01 -0.03 0.04 -0.01 -0.03 148 6 0.06 -0.03 -0.00 0.05 -0.04 0.00 0.00 -0.01 0.00 149 1 0.09 -0.07 -0.04 0.08 -0.10 -0.04 0.00 -0.02 -0.00 150 1 0.07 -0.03 0.00 0.05 -0.03 0.04 -0.00 0.00 0.02 151 1 0.07 -0.01 0.06 0.06 -0.04 0.07 -0.00 -0.02 -0.00 152 7 0.02 0.01 -0.03 0.01 0.01 -0.03 -0.03 -0.01 0.02 153 1 0.03 0.04 -0.02 0.01 0.04 -0.02 -0.04 -0.02 0.01 154 1 0.01 -0.01 -0.04 0.01 -0.01 -0.03 -0.03 -0.01 0.03 70 71 72 A A A Frequencies -- 211.9850 215.3447 218.7999 Red. masses -- 4.0380 4.1552 3.4152 Frc consts -- 0.1069 0.1135 0.0963 IR Inten -- 8.2800 4.4701 2.4653 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.02 0.02 0.03 -0.04 -0.03 -0.01 0.03 0.02 2 1 -0.03 -0.02 0.01 0.03 -0.04 -0.00 -0.01 0.04 0.00 3 6 0.01 -0.02 0.02 -0.02 -0.02 -0.04 0.01 0.02 0.02 4 1 0.02 -0.05 0.07 -0.03 -0.01 -0.09 0.01 0.03 0.04 5 6 0.09 -0.00 -0.02 -0.06 0.05 0.06 0.00 -0.05 -0.03 6 1 0.08 -0.06 -0.15 -0.05 0.13 0.19 0.00 -0.09 -0.08 7 1 0.21 0.03 -0.01 -0.21 0.07 0.01 0.06 -0.08 -0.00 8 6 -0.00 0.02 0.02 0.04 0.04 0.03 -0.05 -0.04 -0.04 9 7 -0.02 -0.01 0.03 0.07 0.09 0.01 -0.05 -0.08 -0.02 10 6 -0.10 0.04 0.01 0.06 0.09 -0.07 -0.02 -0.09 0.05 11 1 -0.13 0.03 0.02 0.06 0.13 -0.11 -0.00 -0.13 0.09 12 7 -0.13 0.10 -0.01 0.04 0.04 -0.09 -0.01 -0.06 0.06 13 6 -0.08 0.10 -0.02 0.03 0.00 -0.03 -0.02 -0.03 0.01 14 1 -0.09 0.14 -0.03 0.00 -0.04 -0.03 -0.01 0.00 0.00 15 6 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.01 0.03 0.01 16 8 -0.01 -0.02 0.01 -0.01 -0.07 0.02 0.01 0.06 -0.02 17 7 -0.01 0.03 -0.06 -0.02 -0.01 -0.01 -0.06 -0.03 -0.05 18 1 -0.04 0.00 -0.05 -0.03 -0.03 -0.01 -0.08 -0.07 -0.04 19 6 0.03 -0.06 -0.02 -0.01 -0.00 -0.01 -0.01 -0.03 -0.02 20 1 0.12 -0.11 -0.05 -0.02 0.00 -0.00 -0.02 -0.03 -0.02 21 6 -0.03 -0.10 0.14 0.00 0.01 -0.01 -0.00 -0.01 0.03 22 1 -0.11 0.01 0.33 0.01 -0.00 -0.03 -0.00 -0.00 0.04 23 1 -0.03 -0.32 0.20 0.01 0.03 -0.01 0.01 -0.03 0.03 24 16 0.01 0.03 0.03 0.02 -0.02 0.02 0.04 -0.03 0.04 25 6 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 26 8 -0.06 0.02 -0.03 -0.01 -0.01 -0.01 -0.05 -0.01 -0.04 27 7 -0.00 -0.02 0.02 0.00 -0.02 0.02 0.02 0.01 0.02 28 1 0.01 -0.04 0.04 0.01 -0.04 0.05 0.02 0.01 0.02 29 6 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.02 0.01 30 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.03 0.04 0.03 31 6 -0.01 0.02 -0.01 0.00 0.02 0.01 -0.03 -0.03 -0.03 32 1 0.00 0.01 -0.03 0.00 0.04 0.02 -0.02 -0.09 -0.08 33 1 -0.02 0.03 -0.02 0.02 -0.00 0.02 -0.11 -0.01 -0.05 34 16 0.00 0.03 -0.01 0.01 0.01 -0.04 0.02 -0.03 0.01 35 6 -0.00 -0.01 -0.00 -0.01 -0.01 -0.02 -0.01 0.02 -0.01 36 8 -0.02 -0.01 0.01 -0.02 0.00 -0.03 0.03 0.02 -0.04 37 7 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 0.03 -0.01 38 1 0.00 -0.01 -0.01 -0.02 -0.00 -0.03 -0.05 0.03 0.00 39 6 0.00 -0.01 0.02 -0.01 -0.00 0.02 0.01 0.03 -0.01 40 1 0.00 -0.03 0.03 0.01 -0.03 0.04 0.01 0.03 -0.02 41 6 0.01 0.01 0.02 0.00 0.05 0.04 -0.00 0.02 -0.01 42 1 0.03 0.05 0.00 0.03 0.14 -0.02 0.00 0.03 -0.02 43 1 -0.00 0.03 0.07 -0.03 0.08 0.14 -0.03 0.02 0.00 44 6 0.01 -0.02 -0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 45 7 -0.02 -0.03 -0.01 -0.03 -0.06 -0.00 -0.00 -0.01 -0.00 46 6 -0.02 -0.04 -0.03 -0.03 -0.08 -0.04 0.00 -0.02 0.00 47 1 -0.03 -0.05 -0.05 -0.06 -0.09 -0.06 -0.00 -0.02 -0.00 48 7 0.01 -0.04 -0.04 0.02 -0.07 -0.05 0.01 -0.03 0.01 49 6 0.02 -0.02 -0.03 0.04 -0.05 -0.03 0.01 -0.03 0.02 50 1 0.05 -0.02 -0.03 0.07 -0.05 -0.03 0.02 -0.03 0.02 51 6 -0.01 -0.00 0.01 -0.01 -0.00 0.02 0.03 0.02 0.00 52 8 -0.03 -0.00 0.01 -0.03 -0.01 0.01 0.05 0.03 0.01 53 26 -0.00 0.01 -0.00 0.02 0.02 -0.04 -0.02 -0.01 0.02 54 6 0.01 -0.03 0.01 -0.07 0.04 0.04 -0.01 0.04 -0.02 55 6 -0.02 -0.04 -0.00 -0.03 -0.06 0.06 0.02 0.04 0.00 56 6 0.13 0.10 -0.01 0.05 -0.02 0.01 0.05 0.04 0.01 57 6 0.02 -0.01 0.01 -0.03 0.05 -0.03 0.02 0.03 -0.01 58 7 0.03 -0.01 0.00 0.01 0.05 0.04 -0.02 0.03 -0.01 59 6 0.01 -0.03 0.01 -0.01 0.06 0.03 -0.01 0.05 -0.01 60 6 0.01 -0.04 0.01 -0.01 0.05 0.01 -0.01 0.06 -0.01 61 6 0.01 -0.04 0.01 -0.01 0.03 0.02 -0.02 0.05 -0.01 62 6 0.01 -0.04 0.00 -0.01 0.02 0.04 -0.01 0.05 -0.01 63 6 0.06 -0.00 0.00 -0.00 0.01 0.01 -0.07 0.02 -0.00 64 6 0.01 -0.02 -0.02 -0.03 0.03 0.03 -0.02 0.03 0.03 65 6 0.00 0.01 -0.02 -0.02 -0.01 0.03 -0.01 -0.01 0.03 66 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 67 8 -0.00 -0.01 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.02 68 8 -0.04 0.01 -0.01 0.04 -0.01 0.02 0.05 -0.02 0.01 69 7 0.03 0.01 -0.02 0.03 -0.04 0.03 -0.00 0.01 0.02 70 6 0.00 -0.02 -0.02 -0.01 -0.05 0.06 0.00 0.02 0.02 71 6 0.02 -0.01 -0.02 -0.01 -0.04 0.05 0.01 0.01 0.02 72 6 0.04 0.01 -0.01 0.01 -0.03 0.03 0.01 0.01 0.01 73 6 0.07 0.05 -0.01 0.03 -0.03 0.02 0.01 0.02 0.02 74 6 0.05 -0.00 -0.03 0.04 0.03 0.06 -0.00 -0.00 0.02 75 6 0.02 -0.00 -0.01 0.02 -0.02 0.01 0.02 0.00 0.02 76 6 -0.00 0.00 0.02 0.05 -0.00 -0.04 0.12 0.01 -0.08 77 7 0.00 0.02 -0.00 0.03 0.01 -0.02 0.04 0.00 0.01 78 6 0.06 0.07 -0.01 0.04 -0.00 0.01 0.05 0.02 0.01 79 6 0.04 0.04 -0.02 0.01 -0.00 0.04 0.04 0.00 0.02 80 6 0.02 0.02 -0.02 0.00 0.03 0.02 0.02 -0.01 0.02 81 6 0.01 0.00 -0.00 0.01 0.04 -0.01 0.04 0.01 0.01 82 6 -0.07 -0.04 -0.04 -0.02 -0.04 0.06 0.00 -0.04 0.03 83 6 0.01 0.02 -0.01 0.01 0.00 0.00 0.01 -0.04 0.01 84 6 0.02 0.02 0.01 0.05 -0.02 -0.08 -0.02 -0.04 -0.00 85 7 0.02 -0.01 0.02 -0.07 0.05 -0.01 -0.02 0.01 -0.03 86 6 0.02 -0.01 0.03 -0.06 0.03 -0.03 -0.00 0.02 -0.04 87 6 0.02 -0.01 0.03 -0.06 -0.01 -0.02 -0.00 0.02 -0.04 88 6 0.02 -0.01 0.03 -0.08 -0.01 0.03 -0.01 0.01 -0.04 89 6 0.02 -0.02 0.02 -0.08 0.03 0.03 -0.02 0.01 -0.03 90 6 0.02 -0.02 0.03 0.04 -0.02 -0.06 -0.02 -0.01 -0.05 91 6 -0.01 -0.01 0.01 0.00 0.01 0.08 0.01 0.00 -0.02 92 6 -0.02 0.00 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 93 6 -0.01 0.02 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 94 8 -0.01 0.04 -0.01 0.01 0.00 -0.01 0.01 -0.02 0.01 95 8 0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 96 1 0.02 -0.03 0.04 0.05 -0.01 -0.16 -0.02 -0.01 -0.04 97 1 0.01 -0.02 0.02 0.08 -0.03 -0.06 -0.02 -0.01 -0.08 98 1 0.02 -0.03 0.03 0.11 -0.04 -0.01 -0.02 -0.03 -0.04 99 1 -0.04 -0.11 -0.06 0.15 -0.04 0.19 0.08 -0.06 0.07 100 1 -0.18 0.04 -0.03 -0.07 0.09 -0.11 -0.04 0.02 -0.03 101 1 -0.11 -0.12 -0.06 -0.18 -0.21 0.10 -0.07 -0.11 0.05 102 1 0.11 0.00 -0.03 0.04 0.03 0.12 0.00 -0.00 0.00 103 1 0.03 0.05 -0.04 0.06 0.04 -0.02 -0.01 -0.00 0.04 104 1 0.04 -0.04 -0.02 0.08 0.08 0.07 -0.01 -0.02 0.02 105 1 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.05 -0.01 0.01 106 1 0.12 -0.06 0.00 0.00 0.00 -0.00 -0.11 0.04 -0.03 107 1 0.10 0.06 -0.01 -0.00 0.01 -0.00 -0.08 -0.02 0.02 108 1 -0.02 0.01 0.01 -0.03 -0.04 -0.05 0.02 0.01 0.01 109 1 -0.02 0.01 0.01 0.05 0.04 -0.05 0.00 -0.01 0.01 110 1 0.06 -0.00 0.04 0.01 0.05 -0.14 -0.03 -0.04 -0.01 111 1 0.02 0.01 -0.03 0.05 -0.05 -0.03 -0.02 -0.02 0.00 112 1 -0.01 0.05 0.04 0.10 -0.07 -0.14 -0.02 -0.06 -0.01 113 1 -0.03 0.00 0.04 0.09 0.02 -0.06 0.41 -0.00 -0.37 114 1 0.02 -0.01 0.03 0.02 -0.01 -0.09 -0.16 0.22 -0.19 115 1 -0.02 0.01 -0.00 0.08 0.01 -0.03 0.19 -0.18 0.19 116 1 0.02 0.04 -0.03 -0.03 -0.03 0.04 -0.03 -0.03 0.03 117 1 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 118 1 -0.02 0.01 0.02 0.11 0.03 0.08 0.01 -0.01 -0.03 119 1 -0.00 -0.02 -0.01 -0.03 -0.00 0.18 0.01 0.01 -0.01 120 1 0.03 -0.03 -0.03 -0.06 0.03 0.03 -0.04 0.05 0.06 121 1 0.01 -0.01 -0.02 -0.03 0.03 0.03 -0.02 0.01 0.04 122 1 0.02 -0.02 0.00 -0.04 0.06 -0.02 0.02 0.06 0.00 123 1 0.19 0.15 -0.01 0.06 -0.02 0.01 0.08 0.06 0.00 124 1 -0.05 -0.05 0.00 -0.06 -0.10 0.05 0.04 0.04 -0.01 125 1 -0.00 -0.04 0.00 -0.09 0.03 0.04 0.01 0.04 -0.00 126 1 0.01 0.02 -0.02 0.01 -0.05 0.03 0.01 -0.04 0.02 127 1 0.02 -0.01 -0.01 0.01 -0.03 0.01 -0.01 -0.00 0.05 128 6 -0.01 -0.01 0.00 0.02 -0.02 -0.01 -0.01 0.02 0.01 129 8 -0.00 0.00 -0.02 0.03 -0.01 0.04 -0.02 0.01 -0.01 130 6 0.01 -0.00 -0.00 -0.05 0.01 -0.04 0.04 -0.01 0.04 131 1 0.02 0.01 0.01 -0.07 0.00 -0.10 0.05 -0.01 0.08 132 1 0.03 -0.02 -0.02 -0.05 0.01 -0.04 0.03 -0.00 0.04 133 1 0.02 -0.01 -0.01 -0.09 0.05 0.01 0.06 -0.04 0.00 134 7 -0.00 -0.02 0.01 0.00 -0.02 0.01 -0.00 0.02 -0.01 135 1 -0.01 -0.02 0.01 0.02 -0.01 0.00 -0.02 0.01 -0.00 136 1 0.00 -0.03 0.01 0.05 -0.04 0.04 -0.04 0.03 -0.04 137 6 -0.01 0.02 -0.03 -0.01 -0.00 -0.01 -0.03 0.00 -0.03 138 8 -0.07 0.04 0.00 -0.01 0.01 -0.00 -0.05 0.04 -0.00 139 6 0.05 -0.05 0.01 0.00 0.00 -0.00 0.02 -0.00 0.00 140 1 0.04 -0.07 0.08 0.00 0.01 0.01 0.02 -0.01 0.06 141 1 0.10 -0.08 -0.03 0.01 0.01 0.00 0.07 0.00 -0.01 142 1 0.04 -0.05 0.03 0.01 0.01 -0.01 0.04 0.00 -0.03 143 7 -0.06 0.01 -0.04 -0.01 -0.00 -0.01 -0.05 -0.01 -0.04 144 1 -0.07 0.02 -0.05 -0.01 -0.00 -0.01 -0.03 -0.01 -0.04 145 1 0.00 -0.06 -0.04 -0.01 -0.00 -0.01 -0.01 -0.04 -0.03 146 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.01 0.01 147 8 -0.01 0.00 0.01 -0.01 -0.00 0.01 0.02 0.00 -0.01 148 6 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.03 0.00 0.01 149 1 -0.00 0.02 0.01 -0.01 0.03 0.01 -0.04 0.01 0.02 150 1 -0.00 0.00 -0.02 -0.00 0.01 -0.02 -0.05 0.02 0.03 151 1 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.04 -0.02 -0.01 152 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.03 153 1 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.02 154 1 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.02 -0.02 0.04 73 74 75 A A A Frequencies -- 226.8722 229.0515 230.9826 Red. masses -- 2.6269 4.7609 4.5487 Frc consts -- 0.0797 0.1472 0.1430 IR Inten -- 4.9262 13.0847 8.7514 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.01 -0.00 0.02 0.01 0.01 -0.01 -0.02 2 1 -0.01 0.00 0.00 -0.00 0.02 0.00 0.01 -0.01 -0.01 3 6 0.01 -0.00 0.01 0.00 0.01 0.02 0.00 -0.00 -0.02 4 1 0.01 -0.01 0.03 0.00 0.01 0.02 -0.00 -0.00 -0.02 5 6 0.03 -0.02 -0.02 -0.01 -0.04 -0.02 0.00 0.03 0.02 6 1 0.02 -0.05 -0.07 -0.01 -0.06 -0.04 0.00 0.06 0.05 7 1 0.08 -0.01 -0.01 0.03 -0.06 -0.00 -0.04 0.05 0.00 8 6 -0.02 -0.01 -0.01 -0.03 -0.03 -0.04 0.04 0.02 0.03 9 7 -0.02 -0.03 0.01 -0.03 -0.05 -0.03 0.04 0.05 0.01 10 6 -0.03 -0.02 0.02 -0.00 -0.06 0.02 0.03 0.05 -0.03 11 1 -0.03 -0.03 0.04 0.01 -0.08 0.05 0.02 0.08 -0.06 12 7 -0.04 0.01 0.01 0.01 -0.05 0.03 0.02 0.02 -0.03 13 6 -0.04 0.02 -0.00 -0.01 -0.03 -0.00 0.04 -0.00 0.01 14 1 -0.04 0.04 -0.01 -0.00 -0.02 -0.00 0.04 -0.03 0.02 15 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 16 8 -0.00 0.01 -0.00 0.00 0.04 -0.01 -0.00 -0.02 0.01 17 7 0.02 0.00 0.03 -0.01 0.02 -0.02 -0.03 -0.02 -0.03 18 1 0.04 0.02 0.02 -0.02 0.00 -0.01 -0.06 -0.04 -0.02 19 6 0.00 0.02 0.01 0.01 -0.02 0.00 -0.00 -0.03 -0.01 20 1 -0.01 0.03 0.01 0.04 -0.04 -0.01 0.01 -0.03 -0.01 21 6 -0.00 0.02 -0.03 -0.01 -0.04 0.05 -0.00 -0.02 0.04 22 1 0.01 -0.00 -0.07 -0.03 0.00 0.12 -0.01 0.01 0.09 23 1 -0.00 0.06 -0.05 -0.02 -0.12 0.06 -0.00 -0.07 0.05 24 16 -0.03 0.01 -0.02 0.04 -0.01 -0.00 0.03 0.00 0.01 25 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 26 8 0.03 -0.00 0.02 -0.02 0.01 -0.01 -0.04 -0.00 -0.02 27 7 -0.01 0.01 -0.00 -0.01 -0.02 -0.03 -0.01 0.08 -0.05 28 1 -0.00 0.00 0.01 -0.01 -0.04 0.01 -0.00 0.07 -0.03 29 6 -0.01 0.01 -0.00 0.05 -0.02 -0.01 0.03 0.04 -0.02 30 1 -0.02 -0.00 0.01 0.09 -0.04 -0.06 0.07 0.02 -0.07 31 6 -0.02 0.01 -0.03 0.09 0.07 0.10 0.06 0.04 0.07 32 1 -0.01 -0.03 -0.07 0.04 0.24 0.23 0.02 0.13 0.16 33 1 -0.07 0.03 -0.05 0.28 -0.01 0.16 0.18 -0.02 0.11 34 16 0.01 0.01 0.00 -0.05 0.07 -0.05 -0.04 0.01 0.00 35 6 0.01 0.01 -0.00 0.02 -0.03 0.00 0.04 0.04 -0.03 36 8 0.01 0.01 -0.01 -0.06 -0.03 0.04 0.03 0.06 -0.05 37 7 0.02 -0.00 -0.01 0.02 -0.04 0.00 0.08 0.01 -0.06 38 1 0.02 -0.01 -0.01 0.05 -0.03 -0.01 0.06 -0.01 -0.03 39 6 0.00 -0.01 -0.01 -0.01 -0.03 0.04 0.01 0.01 -0.06 40 1 0.00 -0.00 -0.01 -0.02 -0.05 0.05 0.02 -0.00 -0.05 41 6 -0.02 -0.02 0.00 0.02 0.01 0.02 -0.07 -0.05 0.01 42 1 -0.04 -0.04 0.01 0.04 0.03 0.01 -0.13 -0.09 0.03 43 1 -0.02 -0.03 -0.02 0.06 0.01 0.05 -0.10 -0.06 -0.05 44 6 -0.01 -0.01 0.02 0.01 0.03 -0.03 -0.06 -0.04 0.08 45 7 -0.02 -0.00 0.02 0.02 0.02 -0.01 -0.08 -0.03 0.07 46 6 -0.03 0.01 -0.00 0.03 0.00 -0.00 -0.11 0.02 -0.01 47 1 -0.03 0.02 -0.01 0.04 -0.01 0.01 -0.13 0.05 -0.04 48 7 -0.03 0.01 -0.00 0.03 0.01 -0.01 -0.12 0.05 -0.04 49 6 -0.02 0.00 0.01 0.01 0.03 -0.04 -0.09 0.02 0.01 50 1 -0.02 0.00 0.01 0.01 0.04 -0.04 -0.10 0.03 -0.00 51 6 0.01 -0.00 -0.01 -0.04 -0.02 0.02 0.05 0.01 -0.02 52 8 0.03 -0.00 -0.00 -0.09 -0.02 0.01 0.14 0.02 0.00 53 26 -0.00 -0.01 -0.00 0.04 -0.02 0.03 -0.03 -0.01 -0.03 54 6 0.06 0.05 -0.01 0.06 0.11 -0.01 0.09 0.03 0.00 55 6 0.03 0.00 0.01 0.01 -0.04 0.06 0.03 0.01 -0.00 56 6 0.06 0.00 -0.01 0.00 -0.05 -0.02 0.00 -0.02 0.02 57 6 -0.03 -0.03 -0.00 -0.06 -0.00 -0.03 -0.00 -0.02 0.02 58 7 0.03 0.04 -0.01 0.01 0.01 0.04 -0.02 -0.02 -0.00 59 6 0.03 0.05 -0.01 0.01 0.05 0.01 0.03 -0.01 0.01 60 6 -0.01 0.02 0.01 -0.03 0.00 -0.00 0.01 -0.01 0.02 61 6 0.01 0.04 0.01 -0.01 -0.03 0.00 0.00 -0.00 0.02 62 6 0.03 0.04 -0.00 0.00 -0.03 0.04 -0.01 -0.01 -0.00 63 6 -0.02 0.02 0.01 0.09 -0.02 -0.04 0.00 0.02 0.04 64 6 -0.03 -0.01 0.06 -0.04 -0.01 0.01 0.01 -0.01 0.03 65 6 -0.05 0.03 0.06 -0.04 0.01 0.06 -0.01 0.01 -0.00 66 6 -0.02 -0.01 0.02 -0.02 -0.01 0.03 -0.01 0.00 -0.01 67 8 -0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 -0.00 0.00 68 8 0.02 -0.02 0.02 0.04 -0.01 0.05 -0.03 -0.00 -0.02 69 7 -0.00 -0.04 0.01 0.04 -0.03 0.03 0.02 -0.00 0.01 70 6 -0.00 -0.03 0.01 0.03 -0.02 0.05 0.04 0.01 0.00 71 6 -0.01 -0.05 0.01 0.02 0.02 0.04 0.05 0.00 0.01 72 6 -0.02 -0.05 0.01 0.04 0.02 -0.00 0.06 0.01 0.02 73 6 0.00 -0.04 0.00 0.04 -0.02 -0.01 0.03 -0.00 0.02 74 6 0.05 -0.01 0.00 -0.05 0.05 0.08 -0.00 -0.07 0.01 75 6 -0.02 -0.03 -0.02 0.03 0.01 -0.00 0.03 0.01 0.01 76 6 -0.03 -0.02 -0.02 0.03 -0.01 0.03 -0.01 0.05 0.01 77 7 0.05 0.02 -0.02 -0.05 -0.01 -0.04 -0.03 -0.02 0.00 78 6 0.08 0.03 -0.01 -0.05 -0.03 -0.02 -0.03 -0.04 0.02 79 6 0.06 0.02 -0.00 -0.06 -0.01 -0.00 -0.04 -0.03 0.03 80 6 0.04 0.02 -0.01 -0.07 0.01 -0.01 -0.05 -0.01 0.02 81 6 0.03 0.01 -0.01 -0.07 -0.00 -0.03 -0.04 -0.02 0.01 82 6 -0.03 -0.07 0.01 -0.01 0.03 -0.00 0.02 -0.01 0.08 83 6 0.01 0.00 -0.01 -0.04 0.06 -0.02 -0.06 -0.01 0.01 84 6 -0.04 0.01 -0.05 0.04 0.04 -0.05 -0.11 -0.01 -0.08 85 7 -0.01 -0.02 -0.01 0.03 0.06 -0.03 0.05 -0.01 0.01 86 6 -0.04 -0.04 0.00 -0.00 0.04 -0.03 0.04 -0.00 0.02 87 6 -0.04 -0.01 -0.00 -0.01 0.03 -0.03 0.05 0.00 0.01 88 6 -0.00 0.01 -0.03 0.00 0.03 -0.04 0.05 -0.00 -0.00 89 6 0.02 0.01 -0.02 0.05 0.08 -0.04 0.07 0.01 -0.00 90 6 -0.03 0.10 0.03 -0.04 0.09 -0.01 0.01 -0.01 0.02 91 6 -0.00 0.01 -0.04 -0.03 -0.02 -0.05 -0.02 -0.03 -0.04 92 6 0.02 -0.01 -0.00 0.02 -0.05 -0.04 -0.02 -0.03 -0.02 93 6 0.01 -0.02 0.00 0.02 -0.07 -0.02 -0.00 -0.02 -0.01 94 8 0.01 -0.04 0.01 0.01 -0.06 -0.00 -0.02 0.02 -0.01 95 8 -0.01 -0.02 -0.00 0.02 -0.07 -0.00 0.03 -0.03 -0.00 96 1 -0.03 0.12 0.02 -0.04 0.09 0.02 0.01 -0.02 0.05 97 1 -0.02 0.11 0.13 -0.04 0.10 0.04 -0.00 -0.01 0.01 98 1 -0.04 0.17 -0.03 -0.06 0.13 -0.05 -0.01 -0.01 0.02 99 1 0.09 -0.12 0.06 -0.02 0.07 0.01 0.10 0.03 0.16 100 1 -0.13 0.05 -0.07 0.03 0.01 -0.02 0.07 0.02 -0.03 101 1 -0.15 -0.21 0.02 0.01 0.05 -0.00 -0.05 -0.04 0.12 102 1 0.07 -0.01 0.03 -0.15 0.04 0.14 0.05 -0.07 -0.08 103 1 0.05 0.01 -0.06 -0.02 -0.03 0.09 -0.04 -0.05 0.11 104 1 0.08 -0.00 0.03 -0.05 0.15 0.04 -0.07 -0.17 -0.02 105 1 -0.05 -0.00 0.04 0.16 -0.00 -0.09 -0.10 0.02 0.07 106 1 -0.03 -0.00 -0.03 0.13 -0.01 0.04 0.04 -0.06 -0.02 107 1 -0.01 0.03 0.03 0.06 -0.02 -0.11 0.06 0.10 0.06 108 1 0.03 0.00 0.01 0.01 -0.06 -0.05 -0.02 -0.03 -0.02 109 1 0.01 -0.02 0.01 0.04 -0.07 -0.04 -0.02 -0.05 -0.02 110 1 -0.06 0.02 -0.06 0.06 0.08 -0.07 -0.25 0.04 -0.16 111 1 -0.05 0.06 -0.06 0.05 -0.02 -0.03 -0.11 0.06 0.02 112 1 -0.07 -0.03 -0.05 0.08 0.04 -0.07 -0.05 -0.12 -0.16 113 1 -0.30 0.01 0.26 0.04 -0.02 0.00 0.07 0.08 -0.04 114 1 0.22 -0.31 -0.00 0.02 0.02 0.04 -0.08 0.13 0.00 115 1 -0.02 0.23 -0.30 0.02 -0.03 0.06 -0.04 -0.01 0.05 116 1 -0.05 0.11 0.01 -0.02 0.06 0.03 -0.02 0.03 -0.02 117 1 -0.08 0.05 0.14 -0.05 0.02 0.10 -0.03 0.02 0.02 118 1 -0.05 -0.01 -0.04 -0.08 -0.03 -0.06 -0.09 -0.02 -0.04 119 1 0.01 0.04 -0.07 -0.01 0.02 -0.10 -0.00 -0.03 -0.12 120 1 -0.02 0.02 0.10 -0.08 -0.02 -0.00 0.04 0.01 0.05 121 1 -0.03 -0.05 0.07 -0.02 0.01 -0.01 -0.01 -0.04 0.05 122 1 -0.05 -0.05 0.00 -0.09 -0.03 -0.03 0.00 -0.03 0.01 123 1 0.08 0.02 -0.01 0.00 -0.06 -0.00 0.01 -0.02 0.02 124 1 0.04 -0.00 0.00 0.00 -0.06 0.06 0.05 0.02 -0.01 125 1 0.08 0.05 -0.00 0.08 0.11 0.00 0.12 0.05 -0.00 126 1 0.01 -0.00 -0.01 -0.05 0.03 -0.01 -0.05 -0.04 0.03 127 1 0.00 -0.04 -0.05 0.03 0.02 0.01 0.02 -0.02 -0.01 128 6 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 129 8 -0.01 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.01 130 6 0.01 -0.00 0.01 0.02 -0.00 0.03 -0.02 0.00 -0.02 131 1 0.02 0.00 0.02 0.03 -0.00 0.05 -0.03 -0.00 -0.04 132 1 0.02 -0.01 0.01 0.03 -0.00 0.03 -0.02 0.00 -0.02 133 1 0.02 -0.01 -0.00 0.04 -0.03 0.01 -0.03 0.02 -0.01 134 7 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 135 1 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.02 0.02 -0.00 136 1 -0.02 0.01 -0.01 -0.03 0.01 -0.04 0.02 0.00 0.03 137 6 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.02 138 8 0.03 -0.02 -0.00 -0.03 0.02 0.00 -0.03 0.03 -0.00 139 6 -0.01 0.01 -0.00 0.00 -0.01 0.01 0.02 -0.00 0.00 140 1 -0.01 0.01 -0.03 0.00 -0.01 0.02 0.01 -0.01 0.04 141 1 -0.04 0.01 0.01 0.02 -0.02 -0.01 0.04 -0.00 -0.00 142 1 -0.02 0.01 0.00 0.00 -0.01 0.01 0.02 -0.00 -0.01 143 7 0.03 0.00 0.02 -0.02 -0.00 -0.02 -0.03 0.00 -0.02 144 1 0.03 -0.00 0.03 -0.04 0.01 -0.03 -0.01 -0.01 -0.02 145 1 0.01 0.02 0.02 -0.01 -0.03 -0.02 0.01 -0.03 -0.01 146 6 -0.01 0.01 0.00 -0.00 -0.02 -0.02 0.01 0.03 -0.02 147 8 -0.00 0.00 0.01 -0.02 -0.01 0.01 0.03 -0.00 -0.01 148 6 -0.01 0.00 0.01 0.06 -0.00 -0.03 0.02 -0.01 0.01 149 1 -0.02 0.00 0.01 0.08 -0.00 -0.04 0.03 -0.04 -0.01 150 1 -0.01 0.01 0.01 0.09 -0.03 -0.07 0.02 0.00 0.03 151 1 -0.01 -0.00 -0.00 0.08 0.04 0.00 0.02 -0.01 0.03 152 7 -0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.01 -0.05 0.07 153 1 -0.02 -0.01 0.00 0.02 0.02 -0.01 -0.09 -0.07 0.05 154 1 -0.00 -0.02 0.02 -0.02 0.01 -0.05 0.01 -0.10 0.13 76 77 78 A A A Frequencies -- 235.2547 236.7565 246.1427 Red. masses -- 1.8138 3.3312 3.5304 Frc consts -- 0.0591 0.1100 0.1260 IR Inten -- 2.8051 4.2746 2.1333 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.01 2 1 -0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 4 1 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.01 5 6 0.02 0.01 0.00 0.02 0.03 0.01 0.00 0.02 0.01 6 1 0.02 0.00 -0.02 0.02 0.03 0.00 0.00 0.03 0.02 7 1 0.04 0.02 -0.00 0.02 0.05 0.00 -0.02 0.03 0.00 8 6 0.01 0.01 0.01 0.03 0.02 0.03 0.02 0.01 0.02 9 7 0.01 0.02 0.01 0.03 0.04 0.02 0.02 0.02 0.01 10 6 -0.01 0.03 -0.01 -0.01 0.05 -0.02 0.02 0.02 -0.00 11 1 -0.02 0.03 -0.02 -0.02 0.07 -0.04 0.01 0.03 -0.02 12 7 -0.02 0.03 -0.02 -0.02 0.04 -0.03 0.02 0.00 -0.01 13 6 -0.02 0.03 -0.01 -0.00 0.03 -0.00 0.03 -0.01 0.02 14 1 -0.02 0.03 -0.01 -0.01 0.03 -0.01 0.03 -0.02 0.02 15 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 16 8 -0.00 -0.02 0.00 -0.00 -0.03 0.01 0.00 -0.01 0.00 17 7 0.01 -0.02 0.01 0.00 0.02 -0.00 -0.05 -0.02 -0.04 18 1 0.02 -0.01 0.00 -0.00 0.02 0.00 -0.08 -0.06 -0.02 19 6 -0.01 0.03 -0.01 0.01 -0.02 0.01 -0.00 -0.03 -0.01 20 1 -0.05 0.05 0.00 0.05 -0.04 -0.00 -0.02 -0.02 -0.01 21 6 0.02 0.06 -0.05 -0.02 -0.06 0.04 0.02 0.00 0.03 22 1 0.06 -0.00 -0.17 -0.06 -0.00 0.14 0.03 0.01 0.05 23 1 0.06 0.19 -0.06 -0.05 -0.17 0.05 0.01 -0.01 0.03 24 16 -0.05 0.01 0.05 0.02 -0.01 -0.04 0.09 -0.03 0.03 25 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.02 -0.02 26 8 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.05 -0.00 -0.03 27 7 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.03 0.03 28 1 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.05 0.05 29 6 -0.00 -0.00 0.00 -0.02 0.00 0.01 -0.02 -0.01 0.01 30 1 -0.01 -0.02 0.01 -0.03 0.00 0.02 -0.06 -0.02 0.06 31 6 -0.01 0.01 -0.02 -0.03 -0.03 -0.04 -0.05 -0.01 -0.09 32 1 0.00 -0.00 -0.04 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118 1 0.02 0.01 0.01 0.01 0.01 0.04 0.10 0.02 0.10 119 1 0.00 0.01 0.02 -0.02 -0.02 0.06 -0.01 -0.05 0.17 120 1 -0.02 0.01 0.01 0.03 0.00 -0.03 -0.07 -0.07 -0.10 121 1 -0.02 0.02 0.01 0.00 0.04 -0.01 0.00 0.04 -0.09 122 1 0.03 0.03 -0.03 -0.09 -0.05 -0.05 0.00 -0.07 -0.03 123 1 0.06 0.03 -0.03 -0.10 -0.09 -0.05 -0.07 -0.01 -0.06 124 1 0.00 -0.02 0.02 -0.02 0.00 0.03 -0.07 0.00 -0.02 125 1 -0.07 -0.04 0.03 0.06 0.12 0.03 -0.03 -0.04 -0.01 126 1 -0.01 0.03 -0.02 0.02 0.02 -0.04 -0.00 -0.02 -0.03 127 1 0.01 -0.01 -0.01 -0.06 -0.07 0.02 -0.01 0.05 0.07 128 6 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.01 0.01 129 8 0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 0.00 0.01 130 6 0.00 -0.00 0.00 0.02 -0.00 0.02 0.01 -0.00 0.02 131 1 0.00 -0.01 0.00 0.02 -0.00 0.03 0.02 -0.00 0.03 132 1 -0.00 -0.00 0.00 0.02 -0.00 0.03 0.01 -0.00 0.02 133 1 0.00 -0.00 -0.00 0.02 -0.02 0.01 0.02 -0.02 0.01 134 7 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 135 1 0.00 -0.01 0.00 -0.01 -0.05 0.01 -0.01 -0.03 0.00 136 1 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0.01 0.01 0.01 -0.03 -0.01 0.01 0.00 85 86 87 A A A Frequencies -- 282.8031 290.5777 294.1627 Red. masses -- 4.3571 5.4020 4.8399 Frc consts -- 0.2053 0.2687 0.2468 IR Inten -- 2.8957 0.8208 3.0322 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.01 -0.01 -0.01 0.00 0.04 0.03 -0.00 2 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.04 0.02 -0.00 3 6 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.04 0.00 -0.01 4 1 -0.01 -0.02 0.01 0.02 0.00 0.03 -0.05 -0.03 -0.05 5 6 0.01 -0.02 -0.03 0.02 -0.02 -0.01 -0.03 0.02 -0.03 6 1 0.01 -0.06 -0.09 0.02 -0.07 -0.07 -0.03 0.05 -0.02 7 1 0.08 -0.02 -0.01 0.08 0.01 -0.00 -0.05 -0.03 -0.02 8 6 -0.05 0.01 -0.03 -0.03 -0.00 0.01 -0.00 0.02 -0.06 9 7 -0.05 -0.02 -0.02 -0.03 -0.01 0.02 -0.02 -0.01 -0.05 10 6 -0.02 -0.03 0.03 -0.03 -0.01 0.03 0.02 -0.02 0.02 11 1 -0.01 -0.06 0.07 -0.03 -0.02 0.04 0.03 -0.06 0.06 12 7 -0.01 0.00 0.04 -0.02 -0.00 0.03 0.04 0.01 0.04 13 6 -0.04 0.03 -0.00 -0.03 0.01 0.02 0.03 0.03 -0.01 14 1 -0.04 0.05 -0.01 -0.04 0.01 0.02 0.05 0.07 -0.01 15 6 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.04 -0.01 0.01 16 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 17 7 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.03 0.02 0.02 18 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.05 0.05 0.01 19 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 20 1 0.02 -0.02 0.00 -0.02 0.02 -0.01 0.01 -0.01 -0.01 21 6 -0.01 -0.03 0.01 0.01 0.03 -0.01 -0.02 -0.02 -0.01 22 1 -0.02 0.00 0.08 0.02 -0.01 -0.08 -0.02 -0.01 0.00 23 1 -0.04 -0.10 0.01 0.04 0.09 -0.01 -0.02 -0.03 -0.00 24 16 0.02 0.01 -0.05 -0.03 -0.01 0.05 -0.03 -0.00 -0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 26 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 27 7 -0.01 0.09 -0.05 0.01 -0.04 0.02 -0.03 0.07 -0.04 28 1 -0.01 0.10 -0.07 0.00 -0.02 0.00 0.01 0.01 0.04 29 6 -0.01 0.03 -0.00 0.00 -0.03 0.01 0.04 0.01 0.01 30 1 0.00 0.01 -0.02 -0.00 -0.04 0.02 0.02 -0.07 0.01 31 6 -0.00 -0.01 -0.00 -0.00 -0.01 0.02 0.01 0.03 -0.04 32 1 -0.01 -0.02 -0.01 -0.00 0.03 0.04 0.04 -0.02 -0.11 33 1 -0.02 -0.01 -0.01 0.03 -0.03 0.04 -0.06 0.06 -0.07 34 16 -0.01 -0.02 0.02 -0.05 -0.01 -0.01 0.06 0.02 0.01 35 6 -0.01 0.01 -0.03 0.03 0.00 0.06 0.10 -0.01 0.01 36 8 0.00 0.08 -0.10 0.04 -0.08 0.13 0.02 0.01 0.05 37 7 -0.01 -0.05 -0.04 0.04 0.04 0.05 0.19 -0.07 -0.05 38 1 -0.00 -0.05 -0.04 0.03 0.01 0.09 0.22 -0.10 -0.04 39 6 -0.00 -0.05 0.01 -0.00 0.02 -0.08 -0.01 -0.06 -0.01 40 1 -0.01 -0.09 0.03 0.04 0.09 -0.12 -0.01 -0.12 0.02 41 6 0.00 -0.05 0.05 -0.07 0.01 -0.05 -0.03 0.03 0.01 42 1 -0.03 -0.05 0.04 -0.12 -0.01 -0.04 -0.03 0.11 -0.04 43 1 -0.02 -0.05 0.04 -0.03 0.00 -0.08 0.04 0.05 0.12 44 6 0.04 -0.06 0.09 -0.09 0.06 -0.04 -0.07 0.07 -0.07 45 7 0.02 -0.04 0.07 -0.13 0.01 -0.00 -0.09 0.02 -0.03 46 6 -0.03 0.04 -0.06 -0.07 -0.08 0.05 -0.03 -0.07 0.03 47 1 -0.08 0.08 -0.13 -0.07 -0.16 0.09 -0.03 -0.14 0.06 48 7 -0.02 0.05 -0.08 -0.01 -0.07 0.03 0.01 -0.07 0.01 49 6 0.02 -0.01 0.01 -0.04 0.02 -0.04 -0.03 0.04 -0.07 50 1 0.04 -0.01 0.01 -0.01 0.04 -0.05 -0.01 0.06 -0.09 51 6 -0.02 -0.03 0.03 0.02 0.01 -0.09 -0.04 -0.01 -0.00 52 8 -0.04 0.00 0.02 0.14 0.03 -0.07 -0.02 -0.03 -0.00 53 26 0.08 0.03 -0.02 0.07 -0.01 -0.02 0.05 0.03 0.05 54 6 -0.04 -0.05 -0.03 0.08 0.06 -0.04 -0.08 -0.05 0.01 55 6 -0.02 -0.06 -0.00 -0.06 -0.06 -0.03 -0.07 -0.02 -0.00 56 6 -0.05 -0.07 0.03 -0.03 -0.03 -0.01 0.01 0.03 0.00 57 6 -0.03 -0.01 0.02 0.09 0.09 -0.02 -0.01 -0.04 0.01 58 7 0.05 0.03 -0.04 0.06 0.02 -0.05 0.01 0.06 -0.00 59 6 0.03 -0.02 -0.03 0.09 0.03 -0.04 -0.04 0.03 -0.01 60 6 0.01 -0.02 -0.01 0.00 -0.02 -0.02 -0.02 0.04 -0.02 61 6 -0.01 0.01 -0.01 -0.05 -0.04 -0.02 -0.03 0.03 -0.02 62 6 0.01 0.01 -0.03 -0.03 -0.03 -0.04 -0.02 0.02 -0.01 63 6 -0.06 0.07 0.04 0.02 0.06 -0.01 -0.02 0.02 -0.04 64 6 0.03 -0.03 0.04 0.00 -0.04 0.01 -0.03 0.05 -0.04 65 6 0.00 0.01 -0.01 -0.02 0.01 0.02 0.01 -0.01 0.01 66 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 67 8 0.01 0.00 0.01 -0.03 0.01 -0.02 -0.00 0.00 -0.01 68 8 -0.02 -0.00 -0.02 -0.00 -0.01 0.01 0.03 -0.01 0.02 69 7 0.04 -0.02 0.03 0.10 0.07 -0.01 0.05 0.07 0.00 70 6 0.01 -0.04 0.04 0.05 0.03 -0.01 -0.01 0.02 0.00 71 6 0.01 -0.02 0.04 0.02 0.02 -0.01 -0.03 -0.01 0.00 72 6 0.03 -0.02 0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 73 6 0.02 -0.04 0.01 0.04 0.03 -0.01 0.04 0.06 0.01 74 6 -0.03 0.05 0.09 -0.03 0.04 0.02 0.05 -0.02 -0.03 75 6 0.03 -0.00 -0.02 -0.01 -0.02 0.02 -0.02 0.00 -0.00 76 6 -0.01 0.00 0.02 0.01 -0.01 -0.01 0.03 -0.02 -0.04 77 7 0.05 0.05 0.02 0.05 0.04 -0.02 -0.05 -0.08 0.02 78 6 -0.02 0.00 0.03 -0.01 -0.02 -0.01 -0.03 -0.05 0.00 79 6 -0.04 -0.01 0.01 -0.04 -0.03 -0.01 -0.01 -0.05 -0.01 80 6 -0.01 -0.02 0.02 -0.01 -0.00 -0.01 0.01 -0.04 -0.01 81 6 0.02 0.02 0.02 0.07 0.07 -0.02 -0.03 -0.07 0.02 82 6 -0.03 0.08 -0.12 0.03 0.04 -0.03 0.02 -0.03 -0.00 83 6 -0.02 -0.01 0.02 -0.03 -0.00 0.01 0.03 -0.02 -0.02 84 6 -0.02 -0.01 0.03 0.06 -0.02 0.05 -0.11 0.01 -0.04 85 7 0.02 0.02 -0.02 -0.05 -0.03 0.02 0.03 0.01 0.01 86 6 -0.03 -0.01 -0.01 -0.05 -0.02 0.02 0.04 0.01 0.00 87 6 -0.06 -0.03 -0.01 -0.09 -0.05 0.03 0.04 0.02 0.00 88 6 -0.05 -0.02 -0.01 -0.08 -0.03 0.04 0.01 -0.00 -0.00 89 6 -0.02 -0.02 -0.01 -0.04 -0.01 0.02 -0.02 -0.02 -0.00 90 6 0.03 -0.01 -0.04 0.03 -0.00 -0.00 -0.01 -0.01 0.02 91 6 0.01 0.02 0.01 0.00 0.01 0.08 0.02 -0.01 0.01 92 6 0.02 0.02 0.01 0.01 0.02 0.01 -0.01 0.00 0.01 93 6 0.00 0.03 0.01 0.00 0.02 0.01 -0.01 0.01 0.00 94 8 0.02 -0.01 0.01 0.01 0.01 0.01 -0.00 0.01 -0.01 95 8 -0.03 0.04 0.00 -0.02 0.03 -0.00 0.01 0.01 0.00 96 1 0.03 0.01 -0.14 0.03 0.03 -0.12 -0.02 -0.03 0.07 97 1 0.07 -0.02 -0.02 0.08 -0.00 0.06 -0.04 -0.01 -0.02 98 1 0.09 -0.02 -0.01 0.10 0.01 0.02 -0.05 -0.02 0.01 99 1 -0.20 0.17 -0.19 -0.05 0.10 -0.04 0.02 -0.02 0.00 100 1 -0.01 0.02 -0.04 0.10 -0.03 -0.01 0.05 -0.05 -0.01 101 1 0.13 0.15 -0.23 0.10 0.11 -0.05 0.03 -0.01 0.01 102 1 -0.10 0.05 0.19 -0.07 0.04 0.06 0.10 -0.02 -0.06 103 1 -0.01 0.01 0.07 -0.02 0.01 0.02 0.04 0.02 -0.08 104 1 -0.03 0.16 0.05 -0.04 0.10 -0.01 0.08 -0.07 0.02 105 1 -0.18 0.10 0.06 -0.06 0.13 -0.04 0.00 0.01 -0.04 106 1 -0.04 0.02 -0.01 0.12 -0.01 0.03 -0.02 0.02 -0.04 107 1 0.01 0.13 0.13 0.08 0.15 0.00 -0.03 0.01 -0.06 108 1 0.02 0.03 0.01 -0.02 -0.01 -0.02 -0.01 0.01 0.01 109 1 0.01 0.02 0.02 0.04 0.04 -0.02 -0.01 0.01 0.00 110 1 0.06 -0.02 0.07 0.01 -0.00 0.02 -0.07 -0.03 0.01 111 1 -0.03 -0.01 -0.06 0.08 -0.10 0.18 -0.14 0.14 -0.18 112 1 -0.10 0.01 0.08 0.20 0.03 -0.00 -0.29 -0.04 0.03 113 1 0.04 -0.00 -0.02 0.00 0.01 0.01 0.01 -0.03 -0.04 114 1 -0.05 0.09 0.05 0.02 -0.05 -0.04 0.04 -0.07 -0.08 115 1 -0.05 -0.08 0.08 0.03 0.03 -0.04 0.08 0.03 -0.05 116 1 -0.00 0.02 -0.03 -0.00 0.08 -0.01 0.01 -0.06 0.03 117 1 -0.02 0.01 0.00 -0.05 0.03 0.09 0.05 -0.02 -0.04 118 1 0.04 0.01 0.01 0.10 0.03 0.08 0.05 -0.01 0.01 119 1 -0.00 0.04 0.05 -0.02 0.01 0.17 0.01 -0.03 0.04 120 1 0.08 0.02 0.09 0.02 -0.01 0.04 -0.09 0.01 -0.08 121 1 0.02 -0.10 0.07 0.01 -0.06 0.02 -0.01 0.10 -0.07 122 1 -0.09 -0.05 0.04 0.15 0.12 -0.03 -0.02 -0.04 0.02 123 1 -0.13 -0.15 0.06 -0.11 -0.10 -0.00 0.02 0.04 -0.02 124 1 -0.07 -0.13 -0.01 -0.15 -0.14 -0.03 -0.13 -0.08 -0.00 125 1 -0.09 -0.09 -0.03 0.09 0.08 -0.06 -0.11 -0.09 0.02 126 1 -0.01 -0.00 0.02 -0.05 -0.00 -0.00 0.04 0.00 -0.02 127 1 0.05 0.01 -0.03 -0.02 -0.02 0.03 -0.02 0.00 -0.00 128 6 0.01 0.01 0.01 -0.01 -0.00 0.00 0.03 0.02 0.01 129 8 0.01 0.01 0.02 -0.01 0.00 -0.01 0.03 0.00 0.05 130 6 0.02 -0.00 0.02 0.00 -0.00 -0.00 0.02 -0.00 0.04 131 1 0.02 -0.00 0.04 0.01 0.01 0.01 0.02 -0.03 0.05 132 1 0.02 -0.00 0.03 0.01 -0.00 -0.01 0.01 0.01 0.07 133 1 0.03 -0.02 0.01 0.01 -0.00 -0.00 0.03 -0.03 0.02 134 7 -0.02 -0.03 -0.01 0.01 0.02 0.00 -0.06 -0.08 -0.02 135 1 -0.01 -0.05 0.01 -0.01 0.04 -0.01 0.02 -0.19 0.05 136 1 0.01 -0.04 -0.02 -0.04 0.04 -0.01 0.15 -0.15 -0.00 137 6 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.01 138 8 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 139 6 -0.02 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.00 0.00 140 1 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.00 -0.03 141 1 -0.03 0.01 0.01 0.03 -0.01 -0.01 -0.04 -0.00 0.00 142 1 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.03 0.00 0.02 143 7 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.02 144 1 -0.00 0.00 -0.02 0.02 -0.01 0.01 0.00 -0.01 -0.03 145 1 -0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.02 -0.03 -0.02 146 6 0.01 0.05 -0.01 0.00 -0.02 -0.00 -0.02 0.03 0.01 147 8 0.04 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.03 148 6 -0.02 -0.00 0.03 0.02 -0.00 -0.02 -0.04 0.01 0.03 149 1 -0.02 -0.04 0.01 0.03 0.01 -0.01 -0.04 -0.02 0.02 150 1 -0.04 0.03 0.09 0.03 -0.02 -0.04 -0.06 0.03 0.07 151 1 -0.04 -0.04 0.04 0.03 0.02 -0.01 -0.05 -0.03 0.03 152 7 -0.03 -0.02 0.03 -0.06 -0.01 -0.00 -0.06 -0.04 0.03 153 1 -0.04 -0.04 0.02 -0.13 -0.00 -0.02 -0.11 -0.04 0.02 154 1 -0.03 0.03 0.03 -0.03 -0.01 0.09 -0.05 -0.08 0.07 88 89 90 A A A Frequencies -- 297.4139 300.0818 304.1714 Red. masses -- 4.6215 4.8502 4.1970 Frc consts -- 0.2409 0.2573 0.2288 IR Inten -- 8.3504 8.8068 1.8626 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.04 0.01 0.05 0.03 -0.01 0.02 0.02 -0.01 2 1 -0.05 -0.03 0.00 0.03 0.02 0.01 0.02 0.02 -0.01 3 6 0.06 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0.01 -0.01 -0.02 -0.17 -0.22 108 1 -0.00 -0.00 0.01 0.02 0.03 0.02 0.00 0.01 0.05 109 1 -0.02 0.00 0.00 -0.01 -0.02 0.02 -0.09 0.06 0.03 110 1 -0.05 -0.05 0.02 -0.03 0.03 -0.02 -0.02 -0.01 -0.00 111 1 -0.03 -0.01 0.03 -0.02 0.04 -0.01 -0.03 0.01 -0.03 112 1 -0.03 -0.04 0.02 -0.02 -0.00 -0.02 -0.06 -0.04 0.00 113 1 -0.05 -0.04 0.02 0.03 0.00 -0.03 0.01 -0.02 -0.03 114 1 -0.04 0.07 0.11 -0.03 0.02 -0.02 0.02 -0.03 -0.04 115 1 -0.10 -0.08 0.08 -0.01 -0.03 0.00 0.05 0.02 -0.01 116 1 0.02 -0.09 0.02 0.00 0.04 -0.01 -0.07 -0.04 -0.01 117 1 0.07 -0.04 -0.10 -0.04 0.01 0.03 -0.04 -0.01 -0.06 118 1 0.03 -0.02 -0.00 -0.10 0.01 -0.04 0.33 -0.07 0.05 119 1 0.01 -0.04 0.02 0.03 0.02 -0.13 0.02 -0.16 0.29 120 1 -0.05 -0.02 -0.11 0.01 -0.02 0.02 0.17 0.13 0.33 121 1 0.01 0.09 -0.09 0.01 -0.06 0.01 -0.00 -0.25 0.27 122 1 -0.21 -0.16 0.04 0.07 -0.01 -0.00 -0.02 0.01 0.03 123 1 -0.16 -0.13 0.01 0.00 -0.02 0.01 -0.06 -0.01 0.02 124 1 0.06 0.07 0.00 -0.02 -0.07 -0.02 -0.02 0.00 0.01 125 1 -0.07 -0.04 0.02 0.03 -0.04 0.00 -0.01 -0.02 0.02 126 1 -0.01 -0.03 0.00 -0.01 0.01 -0.00 0.00 -0.02 0.02 127 1 0.02 0.04 -0.04 0.04 -0.03 -0.04 0.00 0.03 -0.01 128 6 -0.03 -0.04 0.02 -0.00 -0.00 -0.01 0.00 0.01 -0.01 129 8 0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 130 6 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 131 1 0.02 0.05 -0.01 -0.02 0.00 -0.03 -0.01 -0.01 -0.00 132 1 0.03 -0.03 -0.08 -0.01 0.00 -0.01 -0.01 0.01 0.02 133 1 0.01 0.03 -0.01 -0.02 0.01 -0.00 -0.01 -0.01 -0.00 134 7 0.09 0.07 0.02 0.01 0.03 0.01 -0.02 -0.01 -0.01 135 1 -0.13 0.27 -0.11 -0.02 0.05 -0.01 0.04 -0.06 0.03 136 1 -0.30 0.20 -0.04 -0.06 0.05 -0.01 0.06 -0.04 0.00 137 6 -0.04 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 138 8 -0.02 0.03 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.01 139 6 0.05 -0.02 -0.01 0.03 -0.01 -0.01 0.02 -0.01 -0.00 140 1 0.04 -0.02 0.08 0.02 -0.01 0.04 0.01 -0.01 0.03 141 1 0.11 -0.01 -0.02 0.06 -0.01 -0.01 0.04 -0.01 -0.01 142 1 0.08 -0.02 -0.06 0.04 -0.01 -0.03 0.02 -0.01 -0.01 143 7 0.03 0.05 0.09 0.03 0.03 0.06 0.02 0.02 0.04 144 1 -0.01 0.04 0.13 0.01 0.03 0.08 0.00 0.01 0.05 145 1 0.05 0.12 0.10 0.01 0.09 0.06 0.00 0.06 0.04 146 6 -0.01 -0.01 0.00 0.02 0.03 -0.01 -0.00 -0.01 -0.00 147 8 -0.01 -0.00 0.00 0.04 -0.00 -0.01 -0.01 -0.01 -0.00 148 6 0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.00 -0.01 149 1 0.01 0.01 -0.01 -0.00 -0.03 0.00 0.02 0.00 -0.01 150 1 0.02 -0.01 -0.03 -0.02 0.02 0.06 0.02 -0.01 -0.02 151 1 0.02 0.01 -0.01 -0.01 -0.03 0.02 0.02 0.01 -0.00 152 7 -0.02 -0.02 -0.00 -0.07 0.01 -0.01 -0.02 -0.01 0.00 153 1 -0.05 0.00 -0.00 -0.07 -0.00 -0.02 -0.04 -0.00 0.00 154 1 -0.01 -0.13 0.01 -0.05 0.25 0.04 -0.02 -0.00 0.02 97 98 99 A A A Frequencies -- 341.6013 345.3727 350.0923 Red. masses -- 4.4236 3.9244 4.0637 Frc consts -- 0.3041 0.2758 0.2935 IR Inten -- 7.1336 2.6698 4.4931 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 -0.12 0.08 0.02 -0.00 -0.00 -0.02 0.01 -0.00 2 1 -0.08 -0.11 0.08 0.01 -0.01 0.02 -0.01 0.01 -0.02 3 6 -0.03 0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.02 4 1 -0.01 0.07 0.03 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 5 6 -0.02 0.06 -0.02 -0.01 -0.00 0.03 -0.01 0.01 -0.03 6 1 -0.02 0.08 0.00 -0.01 0.04 0.08 -0.01 -0.00 -0.04 7 1 -0.05 -0.00 -0.01 -0.07 -0.03 0.02 0.01 0.03 -0.03 8 6 -0.02 0.08 -0.11 0.04 -0.03 0.02 -0.02 0.02 -0.02 9 7 -0.02 0.06 -0.10 0.02 -0.04 0.01 -0.02 0.02 -0.01 10 6 0.06 0.01 0.01 -0.03 -0.01 -0.01 0.03 -0.00 0.03 11 1 0.08 -0.02 0.06 -0.07 -0.01 -0.03 0.05 -0.02 0.05 12 7 0.08 0.03 0.04 -0.03 0.01 -0.01 0.03 -0.00 0.03 13 6 0.02 0.09 -0.07 0.01 -0.00 0.01 0.01 0.01 0.01 14 1 0.04 0.12 -0.06 0.02 0.01 0.00 0.01 0.02 0.01 15 6 0.01 -0.04 -0.06 -0.00 0.03 0.03 0.00 -0.04 -0.04 16 8 -0.03 -0.12 -0.02 0.02 0.07 0.02 -0.02 -0.08 -0.02 17 7 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 18 1 0.02 0.01 0.00 0.02 0.00 0.00 0.01 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.02 -0.01 -0.00 -0.01 21 6 -0.01 -0.01 0.00 0.02 0.02 0.00 0.01 0.01 0.00 22 1 -0.02 -0.00 -0.00 0.04 0.01 -0.02 0.02 0.00 -0.02 23 1 -0.00 -0.01 0.01 0.03 0.05 0.00 0.02 0.03 0.00 24 16 -0.02 -0.01 0.01 0.03 0.01 0.02 0.01 0.01 0.01 25 6 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 26 8 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 27 7 -0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.02 -0.01 28 1 0.01 -0.01 0.00 -0.00 0.04 -0.05 -0.01 0.08 -0.11 29 6 -0.01 -0.00 0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 30 1 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 31 6 -0.01 0.02 0.01 -0.01 -0.02 0.01 0.00 -0.09 -0.01 32 1 -0.01 0.04 0.02 -0.01 -0.02 0.02 -0.01 -0.12 -0.02 33 1 0.02 0.02 0.01 -0.00 -0.03 0.01 -0.03 -0.08 -0.02 34 16 0.01 0.03 -0.01 -0.03 -0.01 0.00 -0.04 -0.07 0.03 35 6 -0.04 -0.02 0.01 -0.03 -0.02 -0.01 -0.00 -0.01 -0.02 36 8 -0.02 0.01 -0.02 -0.01 -0.00 -0.03 0.01 -0.04 -0.01 37 7 -0.09 -0.04 0.04 -0.03 -0.02 -0.00 0.06 0.02 -0.05 38 1 -0.08 -0.04 0.03 -0.04 -0.01 -0.01 0.03 0.04 -0.06 39 6 0.02 -0.05 0.02 0.01 -0.02 0.02 -0.01 0.04 0.01 40 1 0.05 -0.04 0.02 0.02 -0.03 0.03 -0.03 0.00 0.03 41 6 0.02 -0.02 0.03 0.00 -0.01 0.02 -0.01 0.02 -0.01 42 1 0.02 0.01 0.01 0.03 0.01 0.01 0.03 0.04 -0.02 43 1 0.01 -0.01 0.06 -0.02 -0.01 0.04 -0.04 0.02 0.01 44 6 -0.00 -0.02 0.01 -0.03 -0.03 -0.02 -0.03 -0.01 -0.04 45 7 -0.01 -0.02 -0.00 -0.03 -0.02 -0.02 -0.01 -0.00 -0.04 46 6 -0.02 0.01 -0.03 -0.03 -0.01 -0.01 0.01 -0.01 0.03 47 1 -0.03 0.02 -0.04 -0.02 -0.00 -0.01 0.04 -0.02 0.07 48 7 -0.03 0.01 -0.02 -0.03 -0.00 -0.00 -0.01 -0.01 0.04 49 6 -0.03 0.01 -0.03 -0.05 -0.01 -0.03 -0.03 -0.02 0.00 50 1 -0.04 0.01 -0.03 -0.07 -0.02 -0.02 -0.06 -0.03 0.01 51 6 0.04 -0.03 0.01 0.03 0.00 0.02 -0.00 0.03 0.02 52 8 0.04 0.04 0.00 0.02 0.02 0.02 -0.02 -0.03 0.02 53 26 -0.01 -0.02 0.09 0.02 0.02 0.06 -0.01 0.01 -0.03 54 6 0.03 0.02 -0.03 -0.02 -0.02 -0.00 -0.02 -0.06 -0.00 55 6 -0.00 0.00 -0.03 -0.02 -0.04 0.01 -0.03 -0.05 0.01 56 6 0.03 0.04 -0.01 -0.05 -0.03 0.00 -0.02 -0.07 -0.03 57 6 0.03 0.02 -0.01 -0.01 -0.03 -0.00 -0.05 -0.04 -0.01 58 7 0.01 -0.01 -0.02 0.05 0.02 0.02 -0.03 0.02 -0.03 59 6 0.02 -0.01 -0.03 0.01 0.00 0.00 -0.02 0.01 -0.01 60 6 0.01 -0.02 -0.02 0.01 -0.02 -0.00 0.01 0.07 -0.01 61 6 0.02 0.00 -0.02 0.03 -0.02 0.01 -0.00 0.06 -0.02 62 6 0.02 0.00 -0.03 0.04 -0.01 0.01 -0.03 0.02 -0.02 63 6 -0.01 0.01 -0.01 -0.03 0.04 0.08 0.00 -0.02 -0.09 64 6 0.02 -0.05 0.05 -0.02 0.00 -0.09 0.01 0.03 0.09 65 6 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 66 6 -0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.00 67 8 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.00 -0.00 0.00 68 8 -0.02 0.00 -0.01 0.03 -0.01 0.02 -0.02 0.00 -0.01 69 7 -0.01 0.01 -0.00 0.06 0.04 -0.02 0.07 0.00 0.01 70 6 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.04 -0.01 0.03 71 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.02 0.03 -0.01 0.02 72 6 0.01 0.02 -0.01 -0.01 -0.02 -0.02 0.02 -0.02 0.00 73 6 0.01 0.03 -0.01 0.01 0.01 -0.02 0.04 -0.02 -0.01 74 6 -0.01 0.01 -0.02 -0.00 0.02 -0.02 0.01 -0.01 0.04 75 6 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.01 -0.02 -0.00 76 6 0.01 0.00 -0.01 -0.03 -0.00 0.02 -0.02 -0.01 0.01 77 7 -0.03 -0.04 0.02 0.02 0.05 0.01 -0.02 0.05 -0.06 78 6 -0.03 -0.03 -0.00 -0.02 0.03 -0.00 -0.01 0.02 -0.03 79 6 -0.02 -0.03 -0.01 -0.02 0.03 0.00 -0.01 0.06 -0.01 80 6 0.01 -0.02 -0.01 0.00 0.04 -0.00 -0.02 0.08 -0.02 81 6 0.01 -0.02 0.01 0.02 0.03 -0.00 -0.04 0.05 -0.05 82 6 0.02 -0.02 0.01 -0.01 0.02 0.05 -0.03 0.03 0.05 83 6 0.01 0.00 -0.01 -0.01 0.03 -0.00 -0.02 0.08 -0.02 84 6 -0.02 0.01 -0.01 0.05 0.02 -0.00 0.13 0.07 -0.01 85 7 -0.02 -0.01 -0.01 -0.07 -0.09 -0.04 -0.00 -0.05 0.03 86 6 -0.01 -0.01 -0.02 -0.03 -0.05 -0.04 0.01 -0.02 0.04 87 6 -0.03 -0.00 -0.03 0.06 0.02 -0.07 0.08 0.01 0.04 88 6 -0.02 0.00 -0.02 0.09 0.03 -0.08 0.08 0.01 0.01 89 6 -0.02 0.01 -0.02 -0.01 -0.03 -0.05 0.02 -0.04 0.01 90 6 -0.03 0.03 -0.03 -0.07 0.06 -0.02 0.02 -0.03 0.07 91 6 0.04 -0.02 0.05 0.12 -0.06 0.02 0.01 -0.01 -0.03 92 6 -0.01 0.00 0.01 -0.04 -0.01 0.03 -0.01 -0.00 0.00 93 6 -0.01 -0.01 -0.01 -0.04 -0.04 -0.03 -0.01 -0.01 -0.01 94 8 -0.02 0.03 -0.01 -0.07 0.08 -0.04 -0.01 0.01 -0.01 95 8 0.01 -0.01 0.00 0.06 -0.07 0.01 0.02 -0.02 0.00 96 1 -0.03 0.04 -0.04 -0.08 0.04 0.11 0.02 -0.06 0.14 97 1 -0.02 0.03 -0.01 -0.11 0.07 -0.01 -0.02 -0.03 0.02 98 1 -0.03 0.04 -0.04 -0.15 0.08 -0.09 -0.02 -0.04 0.06 99 1 0.03 -0.00 0.02 0.03 -0.01 0.07 0.03 -0.02 0.07 100 1 0.06 -0.04 -0.01 -0.00 0.02 0.04 -0.05 0.05 0.03 101 1 0.02 0.01 0.03 -0.05 0.02 0.09 -0.09 0.00 0.09 102 1 -0.00 0.01 -0.01 0.01 0.02 0.02 -0.00 -0.01 0.05 103 1 -0.00 0.02 -0.03 -0.01 0.04 -0.05 0.01 -0.02 0.05 104 1 -0.00 0.02 -0.02 0.01 0.03 -0.02 0.00 0.01 0.03 105 1 -0.02 0.02 -0.01 -0.15 0.08 0.09 0.11 -0.08 -0.07 106 1 -0.03 0.02 -0.02 -0.03 0.01 0.04 -0.03 0.01 -0.09 107 1 -0.01 -0.00 0.02 0.03 0.08 0.17 -0.05 -0.07 -0.16 108 1 -0.00 -0.00 0.02 0.06 0.06 0.12 0.02 0.02 0.03 109 1 -0.02 0.03 0.01 -0.17 0.06 0.08 -0.04 -0.01 0.02 110 1 -0.03 -0.00 -0.01 0.05 0.04 -0.01 0.17 0.11 -0.02 111 1 -0.03 0.05 -0.03 0.06 -0.03 0.02 0.16 -0.08 0.05 112 1 -0.05 -0.00 -0.00 0.09 0.04 -0.02 0.24 0.13 -0.04 113 1 0.01 0.00 -0.01 -0.03 0.00 0.03 -0.01 0.01 0.01 114 1 0.02 -0.02 -0.03 -0.03 0.03 0.05 -0.02 0.02 0.02 115 1 0.03 0.02 -0.02 -0.07 -0.03 0.02 -0.05 -0.03 0.00 116 1 -0.01 0.06 -0.03 0.04 0.04 -0.00 -0.05 -0.03 0.02 117 1 -0.05 0.02 0.05 0.02 0.01 0.05 -0.00 -0.01 -0.03 118 1 0.17 -0.03 0.04 0.31 -0.10 -0.01 -0.06 -0.00 -0.03 119 1 -0.00 -0.06 0.17 0.07 -0.18 0.18 0.03 -0.02 -0.11 120 1 0.08 0.02 0.13 -0.07 -0.08 -0.18 0.05 0.12 0.19 121 1 0.02 -0.14 0.09 0.00 0.12 -0.14 -0.01 -0.09 0.15 122 1 0.07 0.07 -0.00 0.00 0.00 0.00 -0.04 -0.10 -0.04 123 1 0.07 0.08 -0.02 -0.11 -0.10 0.03 -0.07 -0.12 0.00 124 1 0.00 0.01 -0.03 -0.11 -0.08 0.02 -0.04 -0.11 -0.01 125 1 0.03 0.03 -0.04 -0.02 -0.03 0.01 -0.02 -0.08 0.01 126 1 0.01 0.01 -0.02 -0.01 0.02 -0.00 -0.02 0.07 -0.01 127 1 -0.01 0.00 0.01 -0.00 -0.01 0.00 0.01 -0.03 -0.01 128 6 -0.03 -0.04 0.07 0.01 -0.02 -0.02 -0.02 0.03 0.02 129 8 0.05 0.03 0.07 0.01 -0.03 -0.03 -0.01 0.04 0.04 130 6 0.07 -0.01 0.05 -0.05 0.01 -0.05 0.06 -0.01 0.06 131 1 0.12 0.07 0.13 -0.08 -0.02 -0.13 0.09 0.02 0.16 132 1 0.11 -0.06 -0.03 -0.07 0.01 -0.07 0.08 -0.01 0.08 133 1 0.13 -0.03 0.00 -0.09 0.07 0.00 0.10 -0.09 -0.01 134 7 0.12 0.04 0.02 -0.04 0.01 0.01 0.05 -0.01 -0.01 135 1 -0.24 0.35 -0.19 0.13 -0.10 0.08 -0.14 0.12 -0.10 136 1 -0.33 0.19 -0.03 0.16 -0.05 0.05 -0.17 0.06 -0.05 137 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 138 8 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 139 6 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 140 1 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.02 141 1 -0.02 0.00 0.01 -0.04 0.02 0.01 -0.02 0.01 0.01 142 1 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 143 7 0.00 -0.00 -0.01 -0.02 -0.01 -0.04 -0.01 -0.00 -0.01 144 1 0.01 -0.00 -0.01 -0.00 -0.01 -0.05 -0.00 -0.01 -0.01 145 1 -0.01 0.00 -0.01 0.00 -0.06 -0.04 0.01 -0.02 -0.01 146 6 0.00 0.00 -0.01 0.01 0.02 -0.00 0.02 0.04 0.01 147 8 0.01 -0.01 -0.01 0.02 0.01 -0.00 0.02 0.03 0.02 148 6 0.01 -0.00 -0.00 -0.02 0.00 0.02 -0.06 0.01 0.05 149 1 0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.08 -0.02 0.04 150 1 0.01 -0.00 -0.01 -0.03 0.02 0.05 -0.11 0.06 0.13 151 1 0.01 0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.08 0.01 152 7 0.06 0.03 -0.02 0.07 0.03 -0.02 0.04 0.00 -0.00 153 1 0.12 0.02 -0.01 0.13 0.01 -0.01 0.05 -0.00 -0.00 154 1 0.04 0.15 -0.07 0.05 0.04 -0.08 0.03 -0.11 -0.03 100 101 102 A A A Frequencies -- 350.9958 355.9797 359.9308 Red. masses -- 3.7759 4.2338 3.9279 Frc consts -- 0.2741 0.3161 0.2998 IR Inten -- 7.1869 1.3546 13.5382 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.07 0.04 0.06 0.14 -0.08 0.05 0.10 -0.06 2 1 -0.01 -0.07 0.09 0.06 0.15 -0.15 0.05 0.11 -0.11 3 6 -0.02 0.02 0.03 0.04 -0.03 -0.02 0.04 -0.03 -0.01 4 1 -0.02 0.02 0.02 0.03 -0.04 -0.05 0.03 -0.04 -0.03 5 6 -0.01 -0.00 0.03 -0.01 -0.04 0.04 0.00 -0.02 0.04 6 1 -0.01 0.06 0.08 -0.01 -0.02 0.13 0.01 -0.01 0.12 7 1 -0.06 -0.07 0.04 -0.10 0.01 -0.01 -0.07 0.02 0.01 8 6 0.04 -0.02 -0.02 0.02 -0.05 0.07 0.03 -0.03 0.07 9 7 0.01 -0.04 -0.03 0.03 -0.01 0.06 0.04 -0.00 0.06 10 6 -0.03 -0.02 -0.03 -0.01 0.01 -0.02 -0.02 0.03 -0.04 11 1 -0.06 -0.02 -0.03 -0.03 0.04 -0.06 -0.03 0.07 -0.09 12 7 -0.02 0.01 -0.02 -0.04 -0.01 -0.04 -0.04 0.00 -0.06 13 6 0.02 0.01 -0.03 -0.01 -0.05 0.03 -0.02 -0.03 0.00 14 1 0.03 0.04 -0.02 -0.02 -0.08 0.02 -0.04 -0.05 -0.00 15 6 -0.01 0.07 0.05 0.01 -0.06 -0.02 0.01 -0.04 -0.00 16 8 0.04 0.12 0.03 -0.04 -0.06 -0.03 -0.02 -0.03 -0.02 17 7 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.00 18 1 0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 20 1 0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.05 -0.00 -0.03 21 6 -0.00 -0.00 0.00 -0.02 -0.03 0.01 0.05 0.06 -0.00 22 1 -0.00 0.00 0.01 -0.05 0.01 0.07 0.11 0.00 -0.10 23 1 -0.00 -0.01 0.00 -0.04 -0.10 0.01 0.08 0.18 -0.01 24 16 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.05 0.02 0.04 25 6 -0.00 -0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.03 0.01 26 8 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.00 0.01 27 7 0.00 0.01 -0.01 -0.01 0.03 -0.02 -0.00 -0.01 0.00 28 1 0.00 0.02 -0.03 0.00 0.02 -0.02 0.02 -0.04 0.05 29 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 30 1 -0.01 -0.00 -0.00 -0.01 -0.02 0.01 0.01 0.01 0.00 31 6 -0.01 -0.02 0.00 -0.02 0.01 0.01 0.01 0.03 0.00 32 1 -0.01 -0.02 0.01 -0.01 0.03 0.02 0.00 0.03 0.01 33 1 -0.01 -0.02 0.00 0.01 -0.00 0.02 0.02 0.03 0.00 34 16 -0.02 -0.01 0.01 -0.03 0.01 -0.01 0.03 0.02 -0.00 35 6 -0.02 -0.01 -0.00 -0.03 -0.02 0.00 0.00 0.00 0.01 36 8 -0.01 0.00 -0.03 -0.03 0.03 -0.06 0.01 -0.02 0.03 37 7 -0.02 -0.02 -0.00 -0.07 -0.05 0.02 -0.01 0.01 0.02 38 1 -0.03 -0.00 -0.01 -0.06 -0.04 0.00 -0.01 0.00 0.02 39 6 0.01 -0.01 0.02 0.02 -0.06 0.04 -0.00 0.00 -0.01 40 1 0.01 -0.02 0.03 0.01 -0.06 0.05 0.04 0.01 -0.01 41 6 -0.00 -0.02 0.01 0.01 -0.09 0.01 -0.01 0.08 0.04 42 1 0.00 -0.05 0.03 -0.03 -0.26 0.11 0.08 0.34 -0.11 43 1 0.00 -0.03 -0.02 0.10 -0.15 -0.19 -0.12 0.17 0.33 44 6 -0.03 -0.00 -0.01 -0.06 0.06 -0.03 0.02 -0.10 -0.00 45 7 -0.03 -0.01 -0.01 -0.10 0.03 -0.01 0.07 -0.06 -0.02 46 6 -0.02 -0.01 0.00 -0.05 -0.06 0.04 0.02 0.06 -0.05 47 1 -0.02 -0.01 0.01 -0.04 -0.11 0.08 0.03 0.14 -0.08 48 7 -0.02 -0.01 0.01 -0.01 -0.06 0.03 -0.04 0.05 -0.02 49 6 -0.05 0.01 -0.02 -0.04 0.04 -0.04 -0.05 -0.05 -0.01 50 1 -0.06 0.01 -0.03 -0.03 0.05 -0.05 -0.11 -0.07 0.01 51 6 0.03 0.00 0.02 0.06 -0.01 0.05 -0.01 -0.01 -0.03 52 8 0.02 0.01 0.02 0.03 0.03 0.05 0.02 0.01 -0.03 53 26 0.03 -0.01 0.07 0.02 0.02 0.02 0.01 -0.02 0.09 54 6 -0.01 -0.01 -0.03 -0.01 0.00 -0.00 -0.01 0.01 -0.02 55 6 -0.01 0.01 -0.02 -0.00 0.03 -0.00 0.01 -0.02 -0.01 56 6 -0.00 -0.02 -0.03 -0.02 -0.00 0.01 0.01 -0.01 -0.02 57 6 -0.02 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 58 7 -0.01 0.03 -0.04 0.05 0.04 -0.00 -0.03 -0.00 -0.01 59 6 -0.01 0.01 -0.04 0.01 0.00 -0.00 -0.01 0.01 -0.03 60 6 -0.03 0.01 -0.03 -0.04 -0.04 -0.00 -0.00 0.03 -0.03 61 6 -0.06 0.02 -0.05 -0.05 -0.04 -0.00 -0.01 0.03 -0.03 62 6 -0.04 0.02 -0.04 0.00 0.01 -0.00 -0.01 0.00 -0.02 63 6 -0.01 0.00 -0.11 0.01 0.01 -0.00 -0.03 0.02 -0.05 64 6 0.03 -0.03 0.11 -0.00 -0.02 -0.02 0.02 -0.00 0.08 65 6 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 66 6 0.02 0.02 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.00 67 8 0.04 -0.01 0.04 0.03 -0.00 0.03 0.01 0.00 0.00 68 8 -0.04 0.02 -0.04 0.00 0.01 -0.02 -0.02 0.00 -0.01 69 7 -0.01 -0.01 0.02 -0.03 0.01 0.02 0.07 0.01 -0.03 70 6 0.00 0.01 0.02 -0.02 0.02 0.02 0.03 -0.01 -0.02 71 6 0.01 0.02 0.02 -0.01 0.01 0.02 -0.02 -0.02 -0.04 72 6 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.03 -0.05 73 6 -0.02 -0.01 0.00 -0.04 0.00 0.03 0.03 -0.01 -0.05 74 6 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.02 0.03 -0.03 75 6 -0.01 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.04 -0.03 76 6 0.01 0.00 -0.00 0.02 0.02 -0.00 -0.07 -0.05 0.02 77 7 -0.01 -0.02 -0.03 -0.01 -0.04 0.00 0.03 0.02 0.01 78 6 0.01 -0.01 -0.03 0.03 -0.01 0.00 0.00 0.01 -0.02 79 6 0.03 0.01 -0.03 0.07 0.02 -0.01 -0.03 -0.02 -0.02 80 6 0.01 0.02 -0.03 0.04 0.01 -0.01 -0.01 -0.03 -0.01 81 6 -0.02 -0.01 -0.03 0.00 -0.02 0.00 0.01 -0.01 0.01 82 6 0.02 -0.03 0.00 0.02 -0.04 -0.01 0.01 -0.00 0.00 83 6 -0.00 0.02 -0.03 0.00 0.00 0.00 0.01 -0.03 -0.02 84 6 0.03 0.02 -0.00 0.01 0.00 0.00 -0.04 -0.02 0.01 85 7 0.06 0.06 0.04 0.02 0.03 0.00 0.01 0.02 0.02 86 6 0.03 0.03 0.03 0.01 0.01 -0.00 0.01 0.01 0.01 87 6 -0.01 0.00 0.04 -0.01 0.00 0.00 -0.01 0.02 0.01 88 6 -0.03 -0.00 0.04 -0.02 -0.00 0.01 -0.02 0.01 0.00 89 6 0.01 0.03 0.01 0.00 0.02 0.01 -0.01 0.02 -0.00 90 6 0.04 -0.04 0.02 0.00 -0.00 -0.01 0.01 -0.02 -0.01 91 6 -0.06 0.02 0.00 -0.02 0.01 0.00 -0.02 0.01 0.01 92 6 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 93 6 0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 94 8 0.03 -0.04 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 95 8 -0.02 0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 96 1 0.04 -0.04 -0.04 0.01 0.00 -0.03 0.02 -0.02 -0.03 97 1 0.05 -0.04 -0.01 0.01 -0.00 -0.00 0.01 -0.02 -0.04 98 1 0.08 -0.06 0.06 0.02 -0.00 0.00 0.03 -0.04 0.02 99 1 0.06 -0.08 0.01 0.04 -0.08 -0.02 0.01 0.01 0.01 100 1 -0.01 -0.01 0.00 -0.04 0.00 -0.00 0.05 -0.03 0.01 101 1 -0.03 -0.05 0.03 -0.01 -0.08 -0.02 0.02 0.04 0.02 102 1 0.01 -0.03 -0.04 0.03 -0.02 -0.04 -0.02 0.03 0.02 103 1 0.02 -0.04 0.02 0.02 -0.03 0.00 -0.02 0.04 -0.07 104 1 0.02 -0.05 0.02 0.03 -0.06 0.03 -0.01 0.07 -0.04 105 1 0.08 -0.01 -0.13 -0.01 0.05 -0.04 -0.00 0.01 -0.05 106 1 0.01 0.02 -0.05 0.06 -0.01 0.04 -0.05 0.04 -0.05 107 1 -0.04 -0.01 -0.17 0.03 0.05 -0.02 -0.04 -0.01 -0.04 108 1 -0.04 -0.03 -0.06 -0.02 -0.01 -0.03 -0.02 -0.01 -0.02 109 1 0.08 -0.02 -0.04 0.03 -0.01 -0.02 0.02 -0.00 -0.02 110 1 0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.07 -0.06 0.02 111 1 0.04 -0.01 0.05 0.01 -0.00 0.03 -0.05 0.03 0.01 112 1 0.08 0.05 -0.02 0.03 0.00 -0.01 -0.06 -0.03 0.02 113 1 -0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.08 -0.06 0.03 114 1 0.01 -0.01 -0.00 0.02 -0.01 -0.02 -0.05 0.02 0.09 115 1 0.02 0.01 0.00 0.06 0.04 0.01 -0.13 -0.10 0.03 116 1 -0.05 -0.04 -0.01 0.01 -0.02 -0.01 -0.03 -0.01 -0.00 117 1 -0.03 -0.02 -0.06 -0.01 -0.01 -0.03 -0.01 -0.00 -0.01 118 1 -0.13 0.04 0.01 -0.04 0.01 0.01 -0.02 0.01 0.01 119 1 -0.04 0.06 -0.06 -0.02 0.02 -0.01 -0.02 0.02 0.00 120 1 0.12 0.12 0.27 0.00 -0.04 -0.03 0.07 0.10 0.20 121 1 0.02 -0.23 0.20 0.01 -0.02 -0.03 0.01 -0.14 0.14 122 1 -0.04 -0.06 -0.02 -0.01 0.00 -0.00 -0.03 -0.02 0.01 123 1 -0.00 -0.01 -0.04 -0.02 0.02 -0.02 -0.01 -0.04 0.00 124 1 0.02 -0.02 -0.04 -0.02 0.01 -0.00 -0.00 -0.03 -0.02 125 1 -0.04 -0.04 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 -0.02 126 1 -0.01 0.03 -0.04 -0.02 0.00 -0.00 0.02 -0.02 -0.02 127 1 -0.01 0.01 0.00 0.01 0.04 0.01 -0.03 -0.04 -0.01 128 6 0.03 -0.09 -0.01 -0.02 0.11 -0.03 -0.01 0.08 -0.03 129 8 0.06 -0.06 -0.03 -0.09 0.04 -0.02 -0.07 0.02 -0.03 130 6 -0.09 0.01 -0.11 0.05 0.00 0.08 0.02 0.01 0.04 131 1 -0.14 -0.01 -0.27 0.07 -0.02 0.19 0.03 -0.02 0.10 132 1 -0.11 -0.00 -0.18 0.05 0.04 0.19 0.01 0.03 0.12 133 1 -0.16 0.17 0.02 0.09 -0.15 -0.02 0.04 -0.09 -0.01 134 7 -0.05 0.04 0.03 0.02 -0.06 -0.03 -0.00 -0.04 -0.02 135 1 0.19 -0.10 0.13 -0.16 -0.01 -0.07 -0.08 -0.04 -0.03 136 1 0.23 -0.05 0.11 -0.21 0.02 -0.15 -0.11 -0.00 -0.10 137 6 0.00 -0.00 0.01 0.00 -0.01 0.02 -0.00 0.01 -0.01 138 8 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.01 0.01 -0.01 139 6 -0.01 0.01 0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 140 1 -0.01 0.01 -0.01 -0.02 0.03 -0.04 0.01 -0.01 0.01 141 1 -0.02 0.01 0.01 -0.06 0.04 0.03 0.02 -0.01 -0.01 142 1 -0.01 0.01 0.00 -0.03 0.02 -0.00 0.01 -0.01 0.01 143 7 0.00 -0.00 -0.01 0.02 0.01 0.00 -0.04 -0.02 -0.04 144 1 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.02 -0.07 145 1 0.00 -0.00 -0.00 0.01 0.05 0.01 0.02 -0.13 -0.04 146 6 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 147 8 0.01 0.00 -0.00 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 148 6 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 149 1 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.00 0.01 0.00 150 1 -0.02 0.01 0.03 0.01 -0.00 0.01 0.01 -0.00 -0.02 151 1 -0.02 -0.02 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 152 7 0.07 0.02 -0.02 0.15 0.05 -0.04 -0.05 -0.01 0.01 153 1 0.12 0.02 -0.01 0.29 0.04 -0.02 -0.09 -0.01 0.00 154 1 0.05 0.03 -0.08 0.11 0.12 -0.18 -0.03 0.01 0.07 103 104 105 A A A Frequencies -- 364.5670 368.7287 370.2215 Red. masses -- 4.4135 3.4648 4.4581 Frc consts -- 0.3456 0.2776 0.3600 IR Inten -- 21.2971 2.1094 11.2074 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.04 0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 2 1 -0.02 -0.04 0.04 0.01 0.02 -0.02 0.00 0.00 -0.00 3 6 -0.01 0.01 0.00 -0.03 0.01 -0.02 0.01 -0.00 0.00 4 1 -0.01 0.01 0.01 -0.03 0.04 -0.06 0.01 -0.01 0.01 5 6 0.01 0.01 -0.02 -0.08 0.02 0.04 0.02 -0.00 -0.00 6 1 0.00 -0.02 -0.08 -0.07 0.22 0.30 0.02 -0.04 -0.05 7 1 0.07 0.01 -0.01 -0.37 -0.09 0.00 0.07 0.02 0.00 8 6 -0.02 0.02 -0.02 0.11 -0.03 -0.04 -0.02 0.01 0.01 9 7 -0.02 0.01 -0.01 0.05 -0.10 -0.04 -0.00 0.02 0.01 10 6 0.01 -0.01 0.02 -0.07 -0.04 0.01 0.01 0.01 -0.01 11 1 0.02 -0.02 0.04 -0.16 -0.07 0.03 0.03 0.02 -0.02 12 7 0.02 -0.01 0.03 -0.05 0.06 0.03 0.01 -0.01 -0.01 13 6 0.00 0.01 0.01 0.08 0.06 0.00 -0.02 -0.01 -0.01 14 1 0.01 0.01 0.01 0.12 0.15 0.01 -0.03 -0.03 -0.01 15 6 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 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149 1 -0.04 -0.02 0.02 -0.04 -0.02 0.02 0.02 -0.00 -0.01 150 1 -0.05 0.03 0.08 -0.05 0.04 0.10 0.02 -0.01 -0.02 151 1 -0.04 -0.04 0.01 -0.05 -0.05 0.01 0.02 0.01 0.00 152 7 0.06 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 153 1 0.11 0.00 -0.01 0.03 -0.01 -0.00 -0.01 -0.00 0.00 154 1 0.04 0.03 -0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 109 110 111 A A A Frequencies -- 382.6825 387.2780 389.9762 Red. masses -- 3.8796 5.1824 5.1243 Frc consts -- 0.3347 0.4580 0.4592 IR Inten -- 9.5286 19.8882 7.9113 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 2 1 0.03 0.00 0.02 -0.02 -0.01 -0.00 0.01 0.01 -0.01 3 6 -0.01 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 4 1 -0.01 -0.03 0.02 0.03 -0.00 0.02 -0.01 0.01 -0.02 5 6 0.04 -0.00 -0.04 0.02 -0.02 0.00 -0.02 0.01 0.01 6 1 0.03 -0.12 -0.23 0.02 -0.07 -0.03 -0.02 0.09 0.10 7 1 0.23 0.05 -0.01 0.06 0.00 0.01 -0.12 -0.02 0.00 8 6 -0.07 0.03 0.01 -0.03 -0.01 0.01 0.05 -0.01 -0.01 9 7 -0.03 0.06 0.01 -0.01 0.02 0.00 0.02 -0.03 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0.04 -0.11 -0.08 102 1 -0.01 -0.00 -0.04 -0.07 0.02 0.01 0.11 0.02 0.07 103 1 0.00 -0.02 -0.00 -0.04 -0.00 0.05 0.03 0.10 -0.18 104 1 0.00 -0.02 0.00 -0.09 0.06 -0.08 0.13 0.02 0.09 105 1 0.01 0.07 -0.05 0.03 -0.06 0.04 0.00 -0.11 0.09 106 1 0.11 -0.03 0.08 -0.04 -0.00 -0.02 -0.15 0.03 -0.09 107 1 0.05 0.06 -0.03 -0.01 -0.04 0.01 -0.04 -0.12 0.08 108 1 -0.03 -0.02 -0.03 0.00 0.04 0.01 -0.03 -0.03 -0.03 109 1 0.02 -0.01 -0.02 0.02 -0.00 0.01 0.04 -0.00 -0.03 110 1 0.03 0.05 -0.03 0.08 0.10 -0.04 0.07 0.12 -0.06 111 1 0.04 -0.03 0.01 0.06 -0.01 -0.01 0.05 -0.00 -0.02 112 1 0.06 -0.01 -0.03 0.09 0.03 -0.04 0.07 0.01 -0.05 113 1 -0.03 -0.04 -0.01 -0.04 -0.02 0.01 0.01 -0.02 -0.02 114 1 -0.00 -0.01 0.02 -0.03 -0.01 0.02 0.00 -0.00 -0.00 115 1 -0.00 -0.02 0.02 -0.08 -0.05 -0.02 0.05 0.01 0.04 116 1 0.00 -0.00 -0.01 -0.01 -0.04 0.04 0.04 0.10 -0.04 117 1 -0.01 -0.00 -0.01 0.05 -0.00 -0.03 -0.02 0.04 0.11 118 1 -0.06 0.02 0.01 0.26 -0.07 0.01 -0.03 0.01 0.02 119 1 -0.02 0.01 -0.03 0.01 -0.08 0.23 -0.03 0.02 0.01 120 1 -0.01 -0.03 -0.03 -0.03 0.06 -0.00 0.04 -0.04 -0.03 121 1 0.01 -0.00 -0.02 -0.02 0.09 0.01 0.02 -0.01 -0.02 122 1 0.10 0.11 -0.00 0.04 -0.02 0.04 -0.15 -0.07 0.02 123 1 -0.00 0.02 -0.01 0.17 0.10 0.04 -0.26 -0.15 -0.01 124 1 -0.09 -0.04 0.00 0.05 0.04 0.02 -0.12 -0.06 -0.01 125 1 -0.02 0.02 -0.01 -0.01 -0.12 0.07 -0.02 0.00 -0.05 126 1 -0.03 -0.00 0.04 -0.02 0.03 0.03 -0.02 0.04 0.04 127 1 -0.02 0.02 -0.01 -0.01 -0.07 -0.02 -0.00 0.06 0.01 128 6 0.02 -0.02 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 129 8 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 130 6 -0.02 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 131 1 -0.03 -0.01 -0.06 0.01 0.01 0.01 0.00 0.00 0.01 132 1 -0.03 0.00 -0.04 0.01 -0.00 0.00 0.00 0.00 0.01 133 1 -0.04 0.04 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 134 7 0.01 -0.04 0.02 -0.02 0.03 -0.01 0.01 -0.01 0.00 135 1 -0.19 0.02 -0.03 0.16 -0.06 0.05 -0.05 0.03 -0.02 136 1 -0.14 0.02 -0.08 0.12 -0.02 0.05 -0.04 0.01 -0.01 137 6 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.01 138 8 0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.02 0.01 0.02 139 6 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 140 1 -0.02 0.03 -0.04 0.00 -0.00 0.00 -0.02 0.03 -0.04 141 1 -0.05 0.04 0.03 -0.00 -0.00 0.00 -0.05 0.04 0.02 142 1 -0.02 0.02 -0.01 -0.00 -0.00 0.01 -0.02 0.02 -0.02 143 7 0.01 0.01 -0.00 -0.01 -0.01 -0.02 0.01 0.01 0.01 144 1 -0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.02 145 1 0.02 0.02 0.00 0.01 -0.03 -0.02 0.03 0.02 0.02 146 6 -0.03 -0.02 -0.02 -0.02 -0.01 -0.02 -0.02 -0.00 -0.02 147 8 -0.02 -0.04 -0.04 -0.01 -0.02 -0.03 0.00 -0.02 -0.04 148 6 0.07 -0.01 -0.04 0.04 -0.01 -0.02 0.05 -0.01 -0.02 149 1 0.11 -0.03 -0.06 0.07 -0.03 -0.04 0.09 -0.04 -0.05 150 1 0.13 -0.07 -0.10 0.09 -0.05 -0.05 0.10 -0.05 -0.04 151 1 0.11 0.08 0.04 0.07 0.05 0.04 0.08 0.06 0.05 152 7 -0.03 -0.02 0.01 0.01 -0.00 0.00 -0.04 -0.02 0.02 153 1 -0.06 -0.01 0.01 0.02 -0.00 0.00 -0.08 -0.02 0.01 154 1 -0.02 -0.00 0.04 0.01 0.00 -0.01 -0.03 -0.02 0.05 112 113 114 A A A Frequencies -- 393.8669 394.4960 405.2545 Red. masses -- 3.7751 3.8353 3.9121 Frc consts -- 0.3450 0.3517 0.3785 IR Inten -- 16.2694 29.0184 31.0489 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 2 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.01 3 6 0.04 -0.01 0.02 0.03 -0.01 0.01 0.01 -0.01 0.01 4 1 0.05 -0.02 0.05 0.04 -0.02 0.04 0.01 0.00 0.00 5 6 0.05 -0.02 0.00 0.04 -0.02 0.00 -0.01 -0.01 0.02 6 1 0.04 -0.15 -0.11 0.04 -0.13 -0.10 -0.00 0.01 0.08 7 1 0.18 0.05 0.01 0.16 0.04 0.01 -0.06 -0.03 0.01 8 6 -0.07 0.01 0.03 -0.06 0.01 0.03 0.01 -0.01 -0.00 9 7 -0.02 0.07 0.02 -0.02 0.06 0.02 0.00 -0.02 0.00 10 6 0.07 0.02 -0.02 0.06 0.02 -0.02 -0.02 -0.01 -0.00 11 1 0.13 0.06 -0.06 0.11 0.05 -0.05 -0.05 -0.01 0.00 12 7 0.05 -0.05 -0.04 0.04 -0.05 -0.03 -0.02 0.02 0.00 13 6 -0.05 -0.06 -0.01 -0.04 -0.05 -0.01 -0.01 0.02 -0.00 14 1 -0.08 -0.14 -0.02 -0.07 -0.12 -0.01 -0.01 0.04 -0.01 15 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 16 8 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 17 7 -0.01 0.03 0.02 0.01 -0.03 -0.03 0.00 -0.00 -0.00 18 1 0.03 0.03 0.00 -0.04 -0.04 -0.00 0.01 -0.00 -0.00 19 6 -0.09 0.10 -0.00 0.11 -0.12 0.01 0.01 -0.01 -0.01 20 1 -0.15 0.11 -0.02 0.19 -0.13 0.03 0.04 -0.01 0.01 21 6 -0.12 0.10 0.06 0.15 -0.13 -0.07 -0.01 -0.04 -0.01 22 1 -0.23 0.19 0.17 0.28 -0.24 -0.22 -0.02 -0.04 -0.02 23 1 -0.16 -0.07 0.08 0.19 0.10 -0.10 0.00 -0.03 -0.00 24 16 0.03 -0.01 0.01 -0.06 0.01 0.00 -0.06 -0.02 0.02 25 6 -0.05 0.02 -0.01 0.07 -0.02 0.01 0.00 0.01 -0.01 26 8 0.00 -0.02 -0.00 -0.00 0.03 0.00 0.00 0.01 -0.01 27 7 0.01 -0.01 0.02 0.00 -0.01 0.00 0.01 -0.02 0.05 28 1 -0.06 0.11 -0.12 -0.00 0.01 -0.02 -0.21 0.36 -0.36 29 6 -0.03 0.01 -0.00 -0.01 0.00 -0.01 -0.08 0.01 0.04 30 1 -0.03 0.02 0.00 -0.01 0.01 -0.00 -0.10 -0.01 0.06 31 6 -0.02 -0.01 0.02 -0.01 -0.00 0.01 -0.08 0.01 0.05 32 1 -0.04 0.00 0.04 -0.02 -0.00 0.02 -0.11 0.02 0.10 33 1 -0.00 -0.02 0.02 0.01 -0.01 0.01 -0.05 -0.02 0.07 34 16 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 35 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.02 36 8 0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.02 0.01 -0.01 37 7 0.02 0.02 -0.01 0.02 0.02 -0.01 0.04 -0.02 -0.01 38 1 0.01 0.03 -0.02 -0.01 0.02 -0.01 0.02 -0.01 -0.00 39 6 0.01 0.02 -0.01 0.00 0.02 -0.01 0.01 -0.02 0.00 40 1 0.00 0.03 -0.01 -0.00 0.02 -0.02 0.01 -0.03 0.01 41 6 0.02 -0.05 -0.01 0.01 -0.03 -0.01 -0.01 -0.00 0.01 42 1 -0.06 -0.24 0.10 -0.06 -0.18 0.07 0.01 0.04 -0.01 43 1 0.09 -0.11 -0.24 0.06 -0.08 -0.18 -0.01 0.01 0.06 44 6 0.04 0.06 0.06 0.04 0.05 0.05 -0.02 -0.01 -0.02 45 7 -0.03 0.02 0.06 -0.02 0.01 0.05 -0.02 -0.00 -0.02 46 6 -0.03 -0.05 -0.05 -0.02 -0.03 -0.04 -0.00 -0.00 0.02 47 1 -0.10 -0.09 -0.09 -0.08 -0.06 -0.08 0.01 -0.02 0.03 48 7 0.05 -0.03 -0.08 0.05 -0.02 -0.07 -0.01 -0.01 0.02 49 6 0.10 0.03 -0.02 0.09 0.02 -0.01 -0.02 -0.01 -0.01 50 1 0.20 0.06 -0.04 0.16 0.05 -0.03 -0.04 -0.02 0.00 51 6 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.00 0.00 52 8 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 53 26 -0.04 0.04 0.07 -0.03 0.03 0.06 0.08 0.04 -0.01 54 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.01 55 6 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.04 0.02 -0.02 56 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.04 0.00 -0.00 57 6 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.02 0.01 58 7 0.00 0.02 0.01 0.01 0.02 0.00 -0.10 -0.06 0.01 59 6 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.09 -0.04 0.01 60 6 -0.02 -0.01 -0.02 -0.00 0.00 -0.02 -0.00 0.03 -0.00 61 6 0.01 0.01 -0.03 0.00 0.00 -0.02 0.05 0.06 -0.01 62 6 0.02 0.01 -0.02 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 63 6 -0.02 0.02 -0.02 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 64 6 -0.00 -0.03 0.01 0.00 -0.01 0.01 0.00 0.02 0.04 65 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 66 6 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 67 8 0.02 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 -0.00 68 8 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 69 7 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.05 -0.06 -0.05 70 6 0.00 -0.02 -0.01 0.02 -0.01 -0.01 -0.05 -0.06 -0.06 71 6 -0.00 -0.02 -0.01 0.04 0.00 -0.01 -0.00 -0.02 -0.07 72 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.05 0.02 -0.03 73 6 0.02 0.01 -0.01 -0.00 -0.00 -0.01 0.02 -0.01 -0.03 74 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.04 0.04 -0.06 75 6 0.02 -0.02 0.00 0.01 -0.02 -0.00 0.07 -0.01 0.02 76 6 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.04 0.06 0.02 77 7 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.03 -0.03 0.00 78 6 -0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.07 0.01 79 6 0.00 -0.01 -0.02 -0.00 0.01 -0.03 -0.02 -0.08 0.04 80 6 0.02 0.01 -0.02 0.01 0.00 -0.03 0.02 -0.00 0.04 81 6 0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.03 0.01 0.01 82 6 0.02 -0.02 0.00 0.01 -0.01 0.02 0.02 -0.01 -0.04 83 6 0.01 0.01 -0.02 0.00 0.00 -0.03 0.03 0.03 0.06 84 6 0.02 0.02 -0.00 0.01 0.00 0.00 0.01 0.04 -0.02 85 7 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.08 -0.02 0.03 86 6 -0.01 -0.02 0.01 0.00 -0.02 0.00 -0.06 -0.02 0.03 87 6 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 0.02 0.04 88 6 0.02 0.01 0.00 0.01 -0.00 -0.01 0.04 0.06 0.02 89 6 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.03 0.03 90 6 0.00 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.02 0.02 91 6 0.00 0.01 -0.02 0.01 -0.00 -0.01 -0.00 0.05 -0.03 92 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 93 6 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.06 -0.04 94 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.02 -0.01 95 8 0.01 -0.02 0.00 0.00 -0.00 0.00 0.03 -0.09 0.01 96 1 0.00 -0.00 0.01 -0.00 0.00 0.01 0.03 -0.03 0.01 97 1 0.01 -0.00 0.01 -0.00 0.00 0.01 0.02 -0.03 -0.02 98 1 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.04 -0.05 0.05 99 1 0.04 -0.03 0.02 0.04 -0.04 0.03 -0.03 0.09 -0.02 100 1 0.03 -0.02 -0.01 0.02 -0.02 0.02 0.05 -0.00 -0.10 101 1 -0.01 -0.01 0.03 -0.02 0.01 0.06 0.07 -0.03 -0.10 102 1 -0.00 0.01 0.04 -0.02 0.00 0.01 -0.03 0.04 0.01 103 1 -0.01 0.02 -0.01 -0.01 -0.01 0.04 -0.05 0.06 -0.05 104 1 -0.01 0.04 -0.01 -0.03 0.02 -0.03 -0.07 0.09 -0.10 105 1 -0.04 0.02 -0.02 -0.03 0.03 -0.01 0.01 -0.06 0.03 106 1 -0.04 0.03 -0.03 -0.02 0.02 -0.01 -0.10 0.03 -0.07 107 1 -0.01 0.01 0.01 -0.00 0.02 0.01 -0.05 -0.06 -0.00 108 1 0.03 0.01 0.02 0.01 0.01 0.01 0.12 0.02 0.10 109 1 -0.03 0.01 0.02 -0.02 0.00 0.01 -0.10 0.04 0.07 110 1 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.03 0.10 -0.06 111 1 0.02 0.01 0.02 0.01 0.00 0.03 0.01 0.04 -0.07 112 1 0.04 0.03 -0.01 0.03 0.03 0.00 -0.02 -0.04 -0.04 113 1 0.01 0.03 0.02 0.00 0.01 0.00 0.07 0.13 0.06 114 1 -0.01 0.03 0.02 -0.00 -0.01 -0.02 0.02 0.06 -0.00 115 1 -0.03 -0.01 0.00 -0.01 0.01 -0.03 -0.00 0.07 -0.03 116 1 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.02 -0.03 0.02 117 1 -0.03 0.00 0.01 -0.02 0.00 0.02 0.02 -0.01 -0.03 118 1 -0.04 0.01 -0.02 -0.00 -0.00 -0.01 -0.12 0.05 -0.03 119 1 0.02 0.01 -0.06 0.01 -0.00 -0.02 0.03 0.08 -0.15 120 1 0.01 0.01 0.05 0.01 0.02 0.05 0.02 0.06 0.08 121 1 0.00 -0.07 0.03 0.00 -0.05 0.03 -0.01 -0.03 0.06 122 1 0.02 0.01 -0.01 0.03 0.00 -0.01 0.03 0.06 0.00 123 1 -0.01 -0.01 -0.00 0.02 0.01 -0.00 0.09 0.05 -0.01 124 1 -0.01 -0.03 -0.01 -0.02 -0.03 -0.01 0.13 0.12 -0.01 125 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.07 0.12 -0.01 126 1 -0.01 0.02 -0.02 -0.01 0.01 -0.04 0.03 0.03 0.06 127 1 0.01 -0.02 0.00 0.02 -0.03 -0.02 0.05 -0.01 0.03 128 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 129 8 -0.01 -0.00 -0.03 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 130 6 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 131 1 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 0.00 132 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.01 133 1 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 134 7 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.00 135 1 0.10 -0.08 0.04 0.09 -0.07 0.04 0.03 -0.02 0.01 136 1 0.06 -0.02 -0.00 0.05 -0.02 -0.00 0.01 -0.00 -0.01 137 6 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 138 8 0.10 -0.07 -0.08 -0.12 0.08 0.10 -0.00 0.00 0.01 139 6 0.07 -0.06 0.02 -0.08 0.07 -0.03 -0.01 0.01 -0.00 140 1 0.06 -0.09 0.15 -0.07 0.11 -0.19 -0.01 0.01 -0.03 141 1 0.18 -0.11 -0.06 -0.21 0.14 0.07 -0.03 0.02 0.01 142 1 0.08 -0.07 0.06 -0.09 0.09 -0.07 -0.01 0.01 -0.00 143 7 0.00 -0.04 -0.04 0.00 0.05 0.05 0.01 0.01 0.01 144 1 0.02 -0.03 -0.06 -0.04 0.05 0.08 -0.00 0.00 0.02 145 1 -0.17 0.05 -0.06 0.19 -0.03 0.08 0.00 0.04 0.01 146 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.03 147 8 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.02 -0.03 -0.06 148 6 0.01 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.01 -0.01 149 1 0.01 -0.02 -0.01 -0.00 0.01 0.00 0.10 -0.06 -0.06 150 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.11 -0.05 -0.03 151 1 0.01 0.00 0.01 -0.00 0.00 -0.00 0.09 0.07 0.08 152 7 -0.05 -0.01 0.02 -0.04 -0.01 0.01 0.00 -0.00 0.00 153 1 -0.11 -0.02 0.01 -0.09 -0.01 0.00 0.01 -0.01 -0.00 154 1 -0.03 -0.03 0.08 -0.03 -0.02 0.05 0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 410.9010 416.8572 421.5318 Red. masses -- 4.6069 4.3087 2.3352 Frc consts -- 0.4583 0.4411 0.2445 IR Inten -- 20.9525 14.3191 25.9887 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 1 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 3 6 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.03 0.01 -0.01 4 1 -0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.03 0.00 -0.02 5 6 -0.00 0.01 -0.02 -0.00 0.00 -0.01 -0.01 0.01 -0.02 6 1 -0.01 0.03 -0.05 -0.00 0.00 -0.02 -0.01 0.01 -0.07 7 1 0.02 0.02 -0.02 0.01 0.01 -0.01 0.03 0.02 -0.02 8 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 9 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 10 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 13 6 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 14 1 0.02 0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 15 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 17 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 19 6 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 20 1 0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 21 6 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.02 -0.00 22 1 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.02 -0.02 0.00 23 1 0.03 0.04 0.00 -0.02 -0.02 0.00 -0.02 -0.03 -0.00 24 16 -0.02 -0.00 0.03 0.02 0.00 -0.02 -0.03 -0.01 0.00 25 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 26 8 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 27 7 0.01 -0.02 0.05 -0.01 0.01 0.05 -0.05 0.07 -0.05 28 1 -0.22 0.38 -0.37 -0.13 0.24 -0.22 0.31 -0.52 0.53 29 6 -0.07 0.01 0.03 -0.16 0.04 0.05 -0.04 0.02 0.01 30 1 -0.09 -0.00 0.05 -0.20 0.02 0.10 -0.06 0.02 0.03 31 6 -0.07 0.00 0.05 -0.14 0.05 0.11 -0.05 0.02 0.03 32 1 -0.10 0.00 0.08 -0.22 0.04 0.20 -0.07 0.03 0.06 33 1 -0.05 -0.01 0.06 -0.07 0.01 0.14 -0.01 -0.01 0.05 34 16 0.03 -0.00 0.00 0.11 0.02 0.01 -0.01 0.00 -0.00 35 6 -0.02 0.00 0.02 -0.05 -0.01 0.02 -0.02 -0.00 -0.00 36 8 0.02 0.01 -0.00 0.03 -0.04 -0.00 0.01 -0.03 0.00 37 7 0.03 -0.02 -0.01 0.05 -0.02 -0.03 0.02 0.00 -0.02 38 1 0.01 -0.02 -0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.01 39 6 0.01 -0.02 0.00 0.01 -0.03 0.00 -0.00 0.01 -0.00 40 1 0.01 -0.03 0.01 0.01 -0.05 0.02 -0.01 0.00 0.00 41 6 0.01 0.01 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 42 1 0.01 0.04 -0.02 0.01 0.01 0.00 0.00 0.01 -0.01 43 1 0.02 0.02 0.05 0.02 -0.01 0.03 -0.01 0.01 0.00 44 6 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 45 7 0.02 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 46 6 0.01 0.01 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 47 1 0.03 0.02 0.02 0.01 -0.03 0.03 0.01 0.02 -0.00 48 7 -0.01 0.00 0.02 0.00 -0.01 0.01 -0.01 0.01 0.00 49 6 -0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 50 1 -0.03 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 51 6 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.00 52 8 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 53 26 -0.07 -0.07 -0.01 0.01 0.01 -0.01 -0.00 -0.02 -0.01 54 6 -0.05 -0.03 0.03 0.03 -0.01 -0.02 -0.02 0.01 0.02 55 6 -0.01 -0.01 0.04 0.01 -0.00 0.01 0.00 -0.01 0.01 56 6 0.04 0.01 -0.01 -0.02 0.01 -0.03 -0.04 -0.03 -0.00 57 6 -0.01 -0.02 0.01 0.00 0.00 -0.03 0.02 0.02 0.01 58 7 0.13 0.17 0.02 -0.02 -0.05 -0.02 0.00 0.03 0.02 59 6 0.01 0.07 0.02 0.03 -0.02 -0.02 -0.04 0.00 0.02 60 6 -0.13 -0.06 0.01 0.05 0.01 -0.00 -0.05 -0.01 0.00 61 6 -0.11 -0.05 0.01 0.02 0.00 -0.00 0.00 0.02 -0.00 62 6 0.06 0.08 0.02 -0.03 -0.03 -0.01 0.03 0.03 0.01 63 6 -0.01 0.03 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.01 64 6 -0.08 -0.02 -0.03 0.03 -0.00 -0.01 -0.03 0.00 0.00 65 6 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 66 6 0.05 0.05 -0.04 -0.02 -0.02 0.02 0.02 0.02 -0.01 67 8 0.11 -0.02 0.09 -0.05 0.01 -0.04 0.04 -0.01 0.03 68 8 0.03 0.03 -0.05 -0.01 -0.01 0.02 0.01 0.01 -0.02 69 7 0.00 -0.03 -0.02 0.01 -0.00 0.05 0.05 0.02 -0.03 70 6 -0.00 -0.01 -0.00 0.02 0.01 0.06 -0.00 -0.02 -0.02 71 6 0.00 0.01 -0.02 0.01 0.01 0.08 -0.03 -0.05 -0.03 72 6 0.03 0.02 -0.03 -0.02 -0.01 0.03 0.02 -0.01 -0.01 73 6 0.06 0.01 -0.03 -0.03 -0.01 0.01 0.03 0.01 -0.02 74 6 -0.00 0.00 -0.03 0.04 -0.04 0.08 -0.01 0.02 -0.02 75 6 -0.00 -0.01 -0.02 -0.03 0.01 -0.00 0.06 -0.01 0.02 76 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.03 0.06 0.03 77 7 0.08 0.07 -0.01 -0.06 0.05 -0.03 -0.05 -0.03 0.01 78 6 -0.01 -0.01 0.00 -0.04 0.08 -0.04 -0.02 0.00 -0.00 79 6 -0.11 -0.08 0.03 -0.05 0.10 -0.07 0.05 0.07 -0.02 80 6 -0.02 -0.01 0.03 -0.04 0.01 -0.07 0.05 0.04 -0.02 81 6 0.05 0.05 -0.00 -0.05 0.01 -0.04 0.01 0.01 0.01 82 6 -0.01 0.03 0.00 -0.04 0.05 0.08 -0.01 0.01 0.01 83 6 0.03 0.03 0.03 0.04 -0.08 -0.12 0.00 -0.04 -0.03 84 6 0.00 0.04 -0.02 -0.03 -0.07 0.05 -0.01 -0.05 0.03 85 7 0.06 0.03 -0.01 0.00 -0.01 -0.01 0.02 0.02 0.00 86 6 0.00 -0.02 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 87 6 -0.03 -0.05 0.01 0.02 0.01 -0.01 -0.05 -0.03 0.02 88 6 0.03 -0.01 -0.01 -0.02 -0.02 -0.00 0.01 0.01 0.00 89 6 0.05 0.03 -0.01 -0.01 -0.03 -0.00 0.03 0.03 0.00 90 6 0.01 0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 91 6 0.02 -0.01 -0.02 -0.00 -0.02 0.02 0.01 0.02 -0.02 92 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.02 0.02 0.01 93 6 -0.02 0.02 0.01 -0.00 0.02 0.02 0.00 -0.02 -0.03 94 8 0.01 -0.01 -0.01 0.02 -0.00 0.01 -0.03 0.01 -0.00 95 8 0.01 0.01 0.00 -0.01 0.03 -0.01 0.01 -0.04 0.01 96 1 0.01 0.03 -0.03 -0.01 -0.00 0.03 0.01 0.02 -0.06 97 1 0.04 0.01 0.07 -0.02 0.01 -0.01 0.05 -0.01 0.05 98 1 0.02 0.03 -0.00 -0.03 0.01 -0.01 0.05 0.01 0.02 99 1 -0.04 0.16 0.04 0.07 -0.06 0.09 -0.00 -0.08 -0.03 100 1 0.10 -0.01 -0.08 -0.01 0.02 0.10 -0.07 0.01 0.09 101 1 0.03 0.07 -0.02 -0.13 0.10 0.21 -0.02 0.01 0.03 102 1 0.00 0.00 -0.04 0.04 -0.05 0.01 0.02 0.02 0.04 103 1 -0.00 0.00 -0.02 0.05 -0.06 0.07 -0.02 0.06 -0.06 104 1 -0.00 -0.01 -0.03 0.07 -0.08 0.11 -0.01 0.05 -0.03 105 1 -0.01 0.09 -0.07 -0.01 -0.01 0.02 -0.01 -0.01 0.00 106 1 0.11 -0.02 0.08 -0.01 -0.00 -0.01 -0.03 0.01 -0.02 107 1 0.02 0.09 -0.05 0.01 -0.00 0.02 -0.02 -0.01 -0.00 108 1 -0.02 0.03 -0.00 -0.05 -0.02 -0.04 0.09 0.03 0.07 109 1 -0.02 -0.01 0.00 0.05 -0.02 -0.03 -0.08 0.03 0.06 110 1 0.03 0.07 -0.04 -0.12 -0.24 0.12 -0.04 -0.11 0.06 111 1 0.00 0.04 -0.07 -0.04 0.01 0.13 -0.00 -0.04 0.08 112 1 -0.03 -0.01 -0.03 -0.02 0.05 0.09 0.02 0.01 0.05 113 1 -0.03 -0.03 -0.01 -0.01 -0.04 -0.02 0.06 0.12 0.06 114 1 0.00 -0.03 0.00 -0.00 -0.02 -0.01 0.00 0.07 0.01 115 1 -0.01 -0.02 -0.01 0.02 -0.01 0.02 -0.02 0.05 -0.01 116 1 -0.05 -0.10 0.02 0.03 0.05 -0.02 -0.03 -0.05 0.02 117 1 -0.05 -0.05 -0.13 0.02 0.02 0.06 -0.02 -0.02 -0.05 118 1 0.01 -0.02 -0.02 0.04 -0.02 0.02 -0.03 0.02 -0.02 119 1 0.01 -0.03 -0.02 -0.02 -0.03 0.06 0.02 0.04 -0.06 120 1 -0.12 -0.07 -0.08 0.04 0.00 0.00 -0.04 -0.00 0.00 121 1 -0.03 0.03 -0.07 0.02 -0.00 0.00 -0.02 -0.00 -0.00 122 1 -0.10 -0.09 0.02 0.03 -0.02 -0.05 0.04 0.03 0.01 123 1 0.02 -0.02 0.01 -0.01 0.00 -0.00 -0.04 -0.06 0.02 124 1 -0.11 -0.10 0.05 0.05 -0.01 -0.01 -0.04 -0.04 0.02 125 1 -0.16 -0.13 0.07 0.05 0.01 -0.03 -0.03 -0.00 0.03 126 1 0.05 0.03 0.04 0.06 -0.06 -0.12 0.00 -0.04 -0.03 127 1 -0.02 -0.02 -0.00 -0.01 0.01 -0.01 0.07 -0.00 0.02 128 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 129 8 0.01 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.02 130 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 131 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 132 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 133 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 134 7 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 135 1 -0.06 0.04 -0.03 -0.01 0.01 -0.01 -0.03 0.04 -0.02 136 1 -0.03 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 0.03 137 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 138 8 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 139 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 140 1 -0.01 0.01 -0.02 0.00 -0.00 0.01 0.00 -0.01 0.01 141 1 -0.02 0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 142 1 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 143 7 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 144 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 145 1 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.03 0.04 0.01 146 6 -0.02 0.02 -0.03 -0.02 0.01 -0.01 0.02 -0.03 0.03 147 8 0.02 -0.03 -0.05 0.07 -0.07 -0.11 0.05 -0.03 -0.04 148 6 0.05 -0.01 -0.01 0.09 0.01 -0.02 0.02 0.03 -0.01 149 1 0.10 -0.07 -0.06 0.15 -0.02 -0.06 0.00 0.12 0.04 150 1 0.11 -0.05 -0.02 0.18 -0.07 -0.10 0.03 -0.00 -0.11 151 1 0.09 0.07 0.08 0.15 0.15 0.09 0.03 0.06 -0.05 152 7 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 153 1 -0.00 -0.01 0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.00 154 1 -0.00 0.02 0.01 -0.00 0.01 0.01 0.00 -0.04 -0.00 118 119 120 A A A Frequencies -- 428.0463 430.4887 433.5925 Red. masses -- 2.9827 2.7929 3.5317 Frc consts -- 0.3220 0.3050 0.3912 IR Inten -- 13.9782 18.4659 12.6382 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.03 2 1 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.02 -0.01 -0.04 3 6 -0.04 0.01 -0.02 0.05 -0.01 0.02 0.17 -0.04 0.09 4 1 -0.04 0.00 -0.03 0.05 -0.00 0.04 0.19 -0.01 0.15 5 6 -0.01 0.01 -0.03 0.01 -0.01 0.04 0.05 -0.04 0.15 6 1 -0.02 0.02 -0.10 0.02 -0.01 0.13 0.08 -0.03 0.47 7 1 0.05 0.03 -0.02 -0.07 -0.03 0.03 -0.25 -0.14 0.11 8 6 0.01 -0.01 0.02 -0.00 0.01 -0.02 -0.02 0.05 -0.10 9 7 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.05 0.05 -0.10 10 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.04 -0.00 0.06 11 1 -0.02 0.01 -0.02 0.00 -0.01 0.03 0.08 -0.06 0.14 12 7 -0.01 -0.00 -0.01 0.01 0.01 0.02 0.06 0.03 0.08 13 6 0.01 -0.02 0.01 -0.01 0.03 -0.02 -0.01 0.10 -0.05 14 1 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.02 0.17 -0.05 15 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.09 -0.04 0.04 16 8 0.02 0.01 -0.00 -0.02 -0.01 0.00 -0.08 -0.05 0.01 17 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 0.03 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 21 6 -0.03 -0.04 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 22 1 -0.05 -0.01 0.04 -0.01 -0.00 0.01 -0.01 -0.00 0.01 23 1 -0.04 -0.09 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 24 16 -0.04 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 25 6 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 26 8 0.00 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 27 7 0.04 -0.05 0.03 -0.04 0.06 -0.03 0.01 -0.02 0.01 28 1 -0.21 0.35 -0.36 0.21 -0.36 0.37 -0.06 0.11 -0.11 29 6 0.05 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4.3175 1.1912 4.4894 Frc consts -- 0.5157 0.1537 0.5921 IR Inten -- 6.3290 101.1003 1.1554 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 7 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 9 7 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 10 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 11 1 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 12 7 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 13 6 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 14 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 7 0.00 0.00 0.00 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-0.02 0.02 0.03 54 6 0.04 0.05 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 55 6 -0.09 -0.08 0.04 0.00 0.00 -0.00 0.05 -0.01 0.05 56 6 -0.02 -0.03 -0.01 -0.00 0.01 0.00 0.04 -0.12 -0.07 57 6 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.07 58 7 -0.05 -0.04 0.02 0.00 0.00 0.00 -0.00 0.01 0.00 59 6 -0.09 -0.08 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 60 6 -0.04 -0.05 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.04 61 6 0.16 0.14 -0.03 -0.00 -0.00 0.00 -0.03 -0.02 -0.05 62 6 0.05 0.06 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 63 6 -0.03 0.01 -0.02 0.00 -0.00 0.00 -0.03 0.04 -0.04 64 6 -0.08 -0.10 -0.03 -0.00 0.00 0.00 0.06 -0.03 -0.01 65 6 -0.06 -0.02 0.01 -0.00 0.00 0.00 0.04 -0.00 -0.02 66 6 0.03 0.04 -0.05 -0.00 0.00 0.00 -0.01 -0.04 0.01 67 8 0.09 -0.02 0.09 0.00 -0.00 0.00 -0.04 0.02 -0.03 68 8 0.03 0.04 -0.04 0.00 -0.00 -0.00 -0.02 -0.01 0.03 69 7 0.01 -0.03 0.02 -0.00 0.00 -0.00 0.07 -0.05 0.01 70 6 -0.04 -0.03 0.05 -0.00 -0.00 -0.01 0.01 -0.01 0.06 71 6 0.05 0.10 0.02 0.00 -0.01 -0.00 -0.11 0.06 -0.01 72 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0.02 145 1 0.07 -0.07 0.00 0.73 -0.57 0.10 0.14 -0.10 0.03 146 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 147 8 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 148 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 149 1 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 150 1 -0.02 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.01 151 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 152 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 153 1 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 154 1 0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.02 0.00 124 125 126 A A A Frequencies -- 481.8321 492.7056 508.7332 Red. masses -- 5.0081 5.0814 4.0677 Frc consts -- 0.6850 0.7268 0.6203 IR Inten -- 30.9530 6.8670 30.8138 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 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-0.01 -0.03 116 1 0.11 -0.07 0.02 0.04 0.07 -0.06 0.06 0.24 -0.21 117 1 0.25 0.01 -0.07 0.03 0.02 0.07 0.01 0.06 0.25 118 1 -0.07 -0.04 -0.02 0.09 0.02 0.03 -0.16 -0.02 -0.02 119 1 0.01 -0.15 -0.13 -0.07 0.08 0.17 0.08 0.00 -0.19 120 1 0.27 0.17 0.13 0.08 0.04 0.06 0.18 0.06 0.17 121 1 0.15 -0.08 0.09 0.05 -0.12 0.02 0.09 -0.33 0.05 122 1 0.04 0.08 0.01 -0.09 -0.11 0.18 -0.05 0.03 0.02 123 1 0.11 0.09 0.02 0.02 -0.11 0.10 -0.04 0.06 0.05 124 1 0.04 0.02 0.01 0.18 -0.00 0.08 -0.08 0.00 0.10 125 1 -0.23 -0.13 0.01 0.08 0.03 0.02 -0.01 0.13 0.13 126 1 -0.03 -0.06 -0.04 -0.00 0.04 -0.15 0.00 0.03 -0.04 127 1 -0.03 0.00 -0.01 -0.09 0.15 0.03 0.02 -0.05 -0.00 128 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 129 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 130 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 131 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 132 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 133 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 134 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 135 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 136 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 137 6 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 138 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 139 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 140 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 141 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 142 1 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 143 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 144 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 145 1 0.01 -0.01 -0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.00 146 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 147 8 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 148 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 149 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 150 1 -0.02 0.01 0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 151 1 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 0.00 0.01 0.01 152 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 153 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.03 0.00 -0.00 154 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.03 127 128 129 A A A Frequencies -- 521.3764 523.7225 535.3973 Red. masses -- 3.5853 5.1222 3.1771 Frc consts -- 0.5742 0.8278 0.5366 IR Inten -- 11.3687 19.9632 6.0926 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.05 0.09 2 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.09 0.08 0.06 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.01 0.06 4 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.07 -0.02 0.06 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.02 6 1 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.09 7 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.10 -0.03 0.06 8 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 9 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 11 1 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.01 -0.02 0.01 12 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 14 1 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -0.07 16 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.06 -0.06 17 7 0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.01 -0.00 0.01 18 1 0.01 0.01 -0.00 -0.05 -0.05 0.02 0.01 0.04 0.00 19 6 0.01 0.01 -0.00 0.00 -0.00 0.02 -0.00 -0.00 0.01 20 1 0.00 0.01 0.00 0.01 -0.00 0.02 0.01 -0.00 0.01 21 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 22 1 -0.01 0.01 0.00 0.04 -0.04 -0.07 0.01 -0.02 -0.02 23 1 0.00 -0.00 0.01 0.03 0.09 0.00 0.00 0.02 -0.00 24 16 -0.00 -0.00 0.00 -0.01 0.00 0.03 -0.00 -0.00 0.00 25 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 26 8 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 27 7 0.02 -0.06 -0.05 0.00 0.00 0.00 -0.00 0.01 0.01 28 1 0.08 -0.13 -0.02 -0.01 0.02 -0.00 -0.01 0.01 0.01 29 6 -0.06 -0.02 -0.06 0.02 -0.00 0.01 0.00 0.00 0.00 30 1 -0.07 -0.02 -0.05 0.01 -0.01 0.01 0.01 0.01 0.00 31 6 -0.03 0.00 0.01 0.00 0.02 -0.01 0.01 -0.01 0.00 32 1 -0.10 0.05 0.13 0.02 0.04 -0.02 0.01 -0.03 -0.01 33 1 0.10 -0.03 0.04 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 34 16 0.00 0.01 0.00 -0.02 0.00 -0.01 0.01 -0.00 0.00 35 6 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.00 36 8 -0.03 0.07 -0.07 0.00 -0.01 0.02 -0.00 -0.01 -0.00 37 7 0.02 0.06 0.04 -0.01 -0.01 -0.00 0.00 0.00 -0.00 38 1 -0.14 0.14 0.02 0.04 -0.03 0.00 -0.01 0.01 -0.00 39 6 0.11 0.05 0.15 -0.03 -0.01 -0.04 0.00 0.00 0.00 40 1 0.29 0.06 0.17 -0.07 -0.01 -0.04 0.01 0.00 0.01 41 6 0.11 -0.08 0.21 -0.03 0.02 -0.05 0.00 -0.00 0.01 42 1 0.25 -0.21 0.31 -0.06 0.05 -0.08 0.01 -0.01 0.01 43 1 0.10 -0.12 0.04 -0.02 0.03 -0.00 0.00 -0.01 -0.00 44 6 -0.00 -0.03 -0.03 0.00 0.01 0.01 0.00 -0.00 0.00 45 7 -0.02 0.03 -0.10 0.01 -0.01 0.03 -0.00 0.00 -0.00 46 6 0.03 -0.02 0.04 -0.01 0.01 -0.01 0.00 -0.00 -0.00 47 1 0.08 -0.03 0.10 -0.02 0.01 -0.03 0.00 -0.00 0.01 48 7 -0.00 -0.02 0.06 0.00 0.01 -0.02 -0.00 -0.00 0.00 49 6 -0.07 0.02 -0.06 0.01 -0.00 0.01 -0.00 0.00 -0.00 50 1 -0.12 0.02 -0.06 0.03 -0.01 0.02 -0.00 0.00 -0.00 51 6 0.03 -0.01 -0.09 -0.01 0.00 0.02 0.00 0.00 -0.00 52 8 0.01 -0.01 -0.10 0.00 0.00 0.03 -0.00 -0.00 -0.00 53 26 0.00 -0.01 -0.01 0.01 -0.01 0.02 -0.01 0.00 -0.00 54 6 0.00 0.01 0.01 0.04 0.02 -0.00 0.04 0.03 -0.00 55 6 0.00 0.01 -0.01 0.03 0.08 -0.08 -0.04 -0.03 0.01 56 6 -0.01 0.00 0.00 -0.06 -0.03 0.00 -0.02 -0.01 0.01 57 6 -0.02 -0.01 -0.01 -0.11 -0.05 -0.06 0.04 0.02 0.02 58 7 0.00 -0.00 -0.00 0.01 -0.01 -0.06 0.03 0.03 0.00 59 6 0.00 -0.00 0.00 0.02 -0.04 -0.01 -0.08 -0.07 0.01 60 6 -0.00 -0.01 0.00 -0.02 -0.03 0.05 -0.08 -0.07 0.01 61 6 -0.01 -0.00 0.00 -0.06 -0.02 0.05 0.01 0.02 0.00 62 6 0.00 0.01 -0.00 0.01 0.05 -0.05 0.07 0.06 -0.00 63 6 -0.00 -0.00 -0.00 0.02 -0.03 0.01 -0.00 -0.00 -0.00 64 6 0.00 0.00 0.00 0.01 0.05 0.01 0.06 0.04 0.01 65 6 0.00 0.00 0.00 0.01 0.02 0.04 0.06 0.03 0.04 66 6 -0.00 0.00 0.00 -0.01 0.06 0.05 -0.01 0.07 0.08 67 8 -0.00 0.00 -0.01 0.01 -0.01 -0.04 -0.01 -0.00 -0.08 68 8 -0.00 -0.00 -0.00 -0.03 -0.03 -0.02 -0.05 -0.05 -0.02 69 7 -0.01 -0.00 -0.00 -0.06 -0.01 0.01 0.01 0.01 -0.00 70 6 -0.02 -0.01 -0.00 -0.13 -0.07 -0.00 -0.00 -0.00 0.00 71 6 -0.00 -0.01 0.00 -0.02 -0.06 0.03 0.02 0.02 -0.00 72 6 0.02 0.01 -0.00 0.16 0.09 -0.01 0.01 0.00 -0.00 73 6 0.02 0.02 -0.00 0.14 0.13 0.00 -0.01 -0.01 -0.00 74 6 0.00 -0.00 0.01 0.02 -0.00 0.06 0.00 -0.00 -0.00 75 6 0.00 -0.00 -0.01 -0.01 -0.03 -0.06 0.00 0.00 -0.01 76 6 -0.01 -0.01 -0.01 -0.05 -0.08 -0.07 -0.00 -0.00 -0.00 77 7 0.01 0.00 0.00 0.01 0.01 -0.02 0.01 0.01 0.01 78 6 -0.02 -0.01 0.00 -0.08 -0.07 0.00 0.05 0.04 -0.00 79 6 -0.01 0.00 0.00 0.02 0.04 0.03 0.02 0.01 -0.01 80 6 0.02 0.01 0.00 0.12 0.09 0.02 -0.07 -0.05 -0.01 81 6 0.02 0.01 -0.00 0.08 0.06 -0.04 -0.05 -0.05 0.01 82 6 -0.01 0.01 0.01 -0.03 0.04 0.02 0.01 -0.02 -0.01 83 6 0.01 -0.01 -0.00 0.01 -0.05 0.03 -0.01 0.02 -0.01 84 6 -0.00 -0.01 0.00 -0.01 -0.08 0.03 0.00 0.04 -0.02 85 7 -0.00 0.01 -0.01 -0.02 0.05 -0.02 -0.02 -0.03 0.01 86 6 0.01 0.01 -0.02 0.02 0.03 -0.07 0.01 0.00 0.01 87 6 0.02 -0.00 -0.00 0.11 0.01 -0.03 -0.02 0.01 -0.00 88 6 -0.00 -0.02 0.01 -0.02 -0.09 0.04 -0.02 0.01 -0.00 89 6 -0.01 -0.00 0.01 -0.07 -0.04 0.04 0.03 0.02 -0.01 90 6 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 0.00 -0.02 91 6 0.00 -0.01 0.00 0.01 -0.04 0.01 -0.02 -0.01 0.02 92 6 0.02 -0.01 0.00 0.09 -0.04 0.00 0.02 -0.02 -0.00 93 6 0.01 -0.01 -0.01 0.06 -0.02 -0.03 0.03 -0.02 -0.00 94 8 -0.01 0.02 0.01 -0.03 0.09 0.04 -0.00 0.03 0.02 95 8 -0.02 0.01 -0.01 -0.09 0.02 -0.04 -0.03 0.01 -0.02 96 1 -0.00 -0.00 0.04 -0.01 -0.03 0.19 -0.00 0.01 -0.05 97 1 -0.01 0.00 0.02 -0.07 0.02 0.03 0.01 -0.00 -0.02 98 1 -0.02 0.01 -0.01 -0.11 0.04 -0.06 0.02 -0.00 -0.00 99 1 -0.01 0.01 0.01 -0.04 0.04 0.00 0.03 -0.04 -0.01 100 1 -0.00 0.00 0.01 -0.06 0.06 0.03 -0.01 -0.01 0.00 101 1 -0.00 0.02 0.01 -0.02 0.02 -0.00 -0.00 -0.03 0.00 102 1 0.01 -0.00 0.02 0.04 -0.00 0.14 -0.01 -0.00 -0.02 103 1 0.00 0.00 0.00 0.02 0.04 -0.00 0.00 -0.02 0.03 104 1 0.01 0.01 0.01 0.04 0.05 0.06 -0.01 -0.01 -0.01 105 1 0.00 0.00 -0.01 0.07 -0.04 0.01 0.00 -0.02 0.02 106 1 0.01 -0.00 0.00 0.09 -0.07 0.06 -0.03 0.01 -0.03 107 1 -0.00 0.00 -0.01 0.01 0.01 -0.08 -0.02 -0.03 -0.00 108 1 0.04 -0.03 0.01 0.16 -0.11 0.06 0.02 -0.07 -0.01 109 1 0.01 -0.02 0.01 0.05 -0.06 0.04 0.05 -0.03 -0.01 110 1 -0.01 -0.02 0.01 -0.03 -0.11 0.04 0.01 0.07 -0.03 111 1 -0.00 0.00 0.01 -0.01 -0.07 0.06 0.01 0.02 -0.03 112 1 -0.00 -0.00 0.01 -0.00 -0.06 0.04 0.00 0.02 -0.02 113 1 -0.01 -0.02 -0.01 -0.08 -0.14 -0.09 -0.01 -0.00 -0.00 114 1 -0.00 -0.01 -0.01 -0.01 -0.10 -0.04 0.00 0.00 0.01 115 1 -0.00 -0.01 -0.01 -0.00 -0.08 -0.03 -0.01 -0.00 -0.00 116 1 0.01 -0.01 0.01 0.04 -0.20 0.17 0.11 -0.27 0.23 117 1 0.01 -0.00 -0.01 0.06 -0.05 -0.20 0.14 -0.06 -0.29 118 1 -0.03 -0.00 0.01 -0.11 -0.01 0.03 -0.00 -0.02 0.01 119 1 0.01 0.01 -0.02 0.03 0.05 -0.07 -0.02 0.01 0.03 120 1 0.01 -0.00 -0.00 -0.01 -0.02 -0.08 0.12 0.04 -0.00 121 1 0.01 0.01 -0.00 0.02 0.14 -0.03 0.12 0.01 -0.01 122 1 -0.05 -0.03 -0.00 -0.21 -0.11 -0.04 0.09 0.06 0.01 123 1 -0.01 0.00 0.00 -0.08 -0.03 -0.02 -0.06 -0.05 0.01 124 1 0.01 0.02 -0.01 0.10 0.12 -0.09 -0.12 -0.10 0.02 125 1 0.01 0.02 0.00 0.07 0.09 -0.05 0.08 0.05 0.00 126 1 0.01 -0.01 -0.00 -0.01 -0.08 0.04 0.00 0.04 -0.01 127 1 -0.00 -0.01 -0.01 -0.04 -0.08 -0.08 0.00 0.00 -0.01 128 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.10 0.03 0.03 129 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.08 -0.08 130 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.08 0.05 131 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.12 -0.05 -0.14 132 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.10 0.14 0.13 133 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.15 0.18 0.18 134 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 -0.01 135 1 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.29 -0.18 136 1 -0.00 -0.00 -0.00 0.01 -0.00 0.03 0.14 -0.02 0.31 137 6 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 138 8 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 139 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.01 140 1 0.00 0.01 -0.01 -0.00 -0.01 0.04 -0.00 -0.01 0.02 141 1 -0.00 0.01 0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.01 142 1 0.00 0.00 -0.02 0.00 -0.01 0.03 -0.01 -0.00 0.02 143 7 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 144 1 0.02 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 145 1 0.02 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 146 6 0.06 -0.02 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 147 8 0.01 0.05 0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.01 148 6 -0.03 -0.03 -0.02 0.00 -0.00 -0.00 0.00 0.01 0.00 149 1 -0.08 0.03 0.03 0.00 -0.01 -0.01 0.01 0.00 0.00 150 1 -0.09 0.03 0.02 0.00 -0.00 0.01 0.01 -0.00 -0.00 151 1 -0.07 -0.13 -0.13 0.00 -0.00 0.01 0.01 0.02 0.02 152 7 -0.12 -0.04 0.04 0.03 0.01 -0.01 -0.00 -0.00 0.00 153 1 -0.32 -0.02 0.01 0.08 0.01 0.00 -0.01 -0.00 -0.00 154 1 -0.03 0.14 0.29 0.01 -0.03 -0.07 -0.00 -0.00 0.01 130 131 132 A A A Frequencies -- 535.5854 538.1367 543.3820 Red. masses -- 2.9841 2.2329 2.7664 Frc consts -- 0.5043 0.3810 0.4813 IR Inten -- 23.9939 31.6093 12.4216 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.06 0.09 0.00 0.00 -0.00 0.00 -0.03 -0.09 2 1 0.10 0.09 0.06 0.00 0.00 -0.00 0.02 -0.02 -0.17 3 6 -0.07 0.00 0.06 -0.00 -0.00 0.00 0.01 -0.16 0.01 4 1 -0.08 -0.03 0.06 -0.00 -0.00 0.00 -0.00 -0.33 0.04 5 6 0.01 0.00 0.03 0.00 -0.00 0.00 0.05 -0.07 0.08 6 1 -0.00 0.02 -0.09 0.00 0.00 0.00 0.06 -0.04 0.23 7 1 0.10 -0.04 0.06 -0.00 -0.00 0.00 -0.12 -0.07 0.04 8 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.03 0.06 -0.04 10 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.03 0.02 0.02 11 1 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.06 0.01 0.05 12 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 0.01 0.03 13 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.04 0.05 -0.03 14 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.04 0.07 -0.03 15 6 -0.05 -0.05 -0.08 -0.00 -0.00 -0.00 -0.09 -0.08 0.00 16 8 0.02 -0.06 -0.07 0.00 0.00 -0.00 0.12 0.12 -0.08 17 7 0.01 0.00 -0.01 -0.09 -0.03 0.11 0.00 -0.00 -0.00 18 1 -0.01 -0.04 -0.00 0.23 0.66 0.02 0.01 0.01 -0.00 19 6 0.00 0.00 -0.01 -0.02 -0.06 0.08 -0.00 0.00 -0.00 20 1 -0.01 0.00 -0.01 0.06 -0.05 0.17 -0.00 0.00 -0.00 21 6 -0.00 0.01 -0.00 0.04 -0.07 -0.01 -0.00 0.00 -0.00 22 1 -0.01 0.02 0.01 0.19 -0.17 -0.13 -0.00 0.00 0.00 23 1 -0.00 -0.02 0.00 0.04 0.16 -0.07 -0.00 -0.00 0.00 24 16 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 0.02 0.02 -0.06 -0.00 -0.00 0.00 26 8 0.00 0.00 0.01 -0.03 -0.05 -0.10 0.00 0.00 0.00 27 7 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 28 1 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.01 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 33 1 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 34 16 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 35 6 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 36 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 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-0.01 -0.02 0.04 -0.01 0.01 0.03 88 6 -0.06 0.01 -0.04 -0.00 -0.02 -0.04 0.02 0.02 -0.03 89 6 0.01 -0.05 -0.05 -0.05 -0.03 -0.04 0.01 0.03 -0.04 90 6 0.01 0.00 -0.01 0.03 -0.03 0.07 0.02 -0.01 0.04 91 6 -0.03 -0.02 0.02 0.04 0.01 -0.06 0.01 -0.05 -0.01 92 6 0.03 -0.03 -0.00 -0.06 0.05 -0.01 0.03 -0.05 -0.00 93 6 0.05 -0.02 -0.01 -0.05 0.04 0.02 0.03 -0.01 -0.00 94 8 -0.00 0.04 0.03 0.02 -0.07 -0.03 -0.00 0.05 0.02 95 8 -0.05 0.01 -0.02 0.07 -0.00 0.03 -0.05 0.02 -0.02 96 1 0.01 -0.07 -0.00 0.03 -0.03 0.04 0.02 -0.02 0.00 97 1 -0.04 -0.02 -0.17 0.04 -0.03 0.07 0.03 -0.02 0.02 98 1 0.03 -0.10 0.08 0.05 -0.04 0.09 0.05 -0.04 0.07 99 1 -0.08 0.14 0.02 0.02 -0.04 -0.02 0.02 -0.03 -0.02 100 1 0.05 0.00 -0.04 -0.02 0.01 0.00 0.02 -0.02 -0.02 101 1 0.05 0.05 -0.05 0.01 -0.04 -0.02 0.02 -0.03 -0.02 102 1 -0.04 0.01 -0.06 0.01 0.01 0.04 -0.00 0.00 -0.00 103 1 -0.02 -0.02 0.04 -0.00 0.03 -0.02 -0.00 0.00 -0.01 104 1 -0.05 -0.00 -0.07 0.01 0.02 0.00 0.00 0.00 0.00 105 1 -0.07 0.04 -0.01 -0.19 0.18 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0.00 0.01 124 1 -0.13 -0.07 0.07 0.13 0.13 0.06 0.00 -0.02 -0.02 125 1 0.07 -0.01 0.05 -0.06 -0.01 0.04 -0.03 -0.00 -0.03 126 1 -0.02 -0.10 0.04 -0.01 0.00 0.01 -0.03 0.01 -0.01 127 1 0.02 -0.01 0.06 -0.05 -0.01 -0.01 -0.02 0.02 0.00 128 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 129 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 130 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 131 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 132 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 133 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 134 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 135 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 136 1 0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 137 6 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.01 0.02 0.01 138 8 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 139 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.01 140 1 -0.01 -0.01 0.04 0.00 -0.00 -0.00 -0.01 -0.01 0.00 141 1 0.02 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 142 1 -0.01 -0.00 0.04 -0.00 -0.00 -0.00 -0.03 0.00 0.05 143 7 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 144 1 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.04 -0.03 0.07 145 1 0.01 0.01 0.00 -0.01 0.00 -0.00 0.05 0.04 0.04 146 6 -0.06 0.03 -0.00 0.01 -0.01 0.00 -0.00 -0.04 0.04 147 8 0.00 -0.05 -0.03 -0.00 0.01 0.00 -0.01 0.00 -0.02 148 6 0.02 0.04 0.04 -0.00 -0.00 -0.00 0.00 0.01 0.02 149 1 0.07 -0.03 -0.02 -0.01 0.01 0.00 -0.00 0.11 0.06 150 1 0.08 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.07 151 1 0.06 0.13 0.15 -0.01 -0.01 -0.02 0.01 0.05 -0.03 152 7 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 0.07 153 1 -0.06 0.01 -0.01 0.01 -0.00 0.00 0.09 -0.03 0.08 154 1 -0.00 -0.07 0.05 -0.00 0.02 -0.00 0.06 0.81 0.11 139 140 141 A A A Frequencies -- 587.3647 590.8976 603.6483 Red. masses -- 3.6184 3.0151 1.7574 Frc consts -- 0.7355 0.6203 0.3773 IR Inten -- 86.0882 29.0850 11.2262 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.06 -0.02 2 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.10 0.10 -0.02 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.06 0.05 0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.03 0.03 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 0.02 0.05 6 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.02 0.14 7 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.03 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.00 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 11 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 12 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.01 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.04 -0.01 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.06 -0.03 16 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 0.03 17 7 -0.01 0.00 -0.02 -0.03 0.01 -0.07 0.00 0.00 0.00 18 1 -0.02 -0.06 -0.02 -0.09 -0.31 -0.08 0.00 0.00 0.00 19 6 -0.02 -0.03 -0.03 -0.09 -0.09 -0.10 0.00 0.00 0.00 20 1 -0.03 -0.03 -0.04 -0.14 -0.12 -0.18 0.00 0.00 0.00 21 6 -0.01 -0.00 -0.01 -0.03 0.00 -0.02 0.00 -0.00 0.00 22 1 0.01 -0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 23 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 16 0.01 0.01 0.01 0.03 0.01 0.02 0.00 -0.00 -0.00 25 6 -0.01 -0.03 -0.03 -0.03 -0.10 -0.09 0.00 0.00 0.00 26 8 0.03 0.04 -0.01 0.11 0.14 -0.01 -0.00 -0.00 -0.00 27 7 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 28 1 -0.03 0.04 0.00 0.02 -0.03 0.01 0.00 -0.00 0.00 29 6 0.01 0.05 -0.03 -0.00 -0.03 0.02 0.00 -0.00 0.00 30 1 0.03 0.08 -0.04 -0.01 -0.05 0.02 0.00 -0.00 0.00 31 6 0.02 0.02 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 32 1 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 33 1 0.01 0.01 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 34 16 -0.02 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 35 6 -0.01 0.03 -0.03 0.00 -0.02 0.01 -0.00 -0.00 0.00 36 8 0.01 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.00 -0.00 37 7 0.00 0.03 -0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.00 38 1 0.02 0.02 -0.02 0.03 -0.00 -0.01 0.00 0.00 -0.00 39 6 0.06 0.00 -0.03 -0.02 -0.00 0.02 0.00 0.00 -0.00 40 1 0.06 0.02 -0.05 -0.01 -0.01 0.02 0.00 0.00 -0.00 41 6 0.03 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.00 -0.00 42 1 0.01 0.01 -0.03 -0.01 -0.01 0.02 -0.00 0.00 -0.00 43 1 0.02 0.01 -0.04 -0.01 -0.01 0.02 -0.00 0.00 -0.00 44 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 45 7 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 46 6 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.02 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 48 7 -0.02 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 49 6 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 50 1 -0.04 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 51 6 0.06 -0.07 0.02 -0.02 0.04 -0.02 0.00 -0.00 0.00 52 8 -0.07 -0.01 -0.01 0.03 0.01 -0.01 -0.00 -0.00 -0.00 53 26 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 0.06 -0.01 0.08 -0.01 0.00 -0.01 0.00 0.00 -0.00 55 6 -0.02 0.03 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 6 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 57 6 0.01 -0.05 -0.03 0.00 0.01 0.00 -0.00 0.00 -0.00 58 7 -0.02 0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 59 6 0.06 -0.02 0.06 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 60 6 0.02 -0.06 0.02 -0.00 0.01 -0.00 -0.01 -0.00 0.00 61 6 -0.02 0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 62 6 -0.05 0.04 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 63 6 -0.04 0.05 -0.10 0.01 -0.01 0.01 0.00 -0.00 0.00 64 6 0.04 -0.08 -0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 65 6 0.04 -0.02 0.07 -0.01 0.00 -0.01 0.00 -0.00 -0.00 66 6 0.02 0.04 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 8 0.02 0.02 -0.06 -0.00 -0.00 0.01 -0.00 0.00 -0.00 68 8 -0.07 -0.02 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 69 7 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 70 6 -0.01 0.02 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 71 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 72 6 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 73 6 0.00 -0.01 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 74 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 75 6 0.03 -0.04 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 76 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 77 7 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 78 6 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 79 6 -0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 80 6 0.03 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 81 6 0.03 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 82 6 -0.03 0.04 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 83 6 0.01 -0.00 0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.00 84 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 85 7 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 86 6 0.04 -0.01 -0.06 -0.00 0.00 0.01 0.00 0.00 -0.00 87 6 0.02 -0.01 -0.06 -0.00 0.00 0.01 0.00 -0.00 0.00 88 6 -0.03 -0.03 0.06 0.00 0.00 -0.01 -0.00 -0.00 -0.00 89 6 -0.02 -0.05 0.08 0.00 0.01 -0.01 -0.00 -0.00 -0.00 90 6 -0.04 0.03 -0.08 0.00 -0.00 0.01 0.00 -0.00 0.01 91 6 -0.02 0.09 0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 92 6 -0.06 0.09 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 93 6 -0.05 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 94 8 0.01 -0.08 -0.04 -0.00 0.01 0.00 0.00 -0.00 -0.00 95 8 0.09 -0.03 0.04 -0.01 0.00 -0.00 0.00 0.00 0.00 96 1 -0.04 0.03 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 97 1 -0.05 0.04 -0.04 0.01 -0.01 0.01 0.00 -0.00 0.01 98 1 -0.09 0.07 -0.15 0.01 -0.01 0.02 0.00 -0.00 0.01 99 1 -0.03 0.04 0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.00 100 1 -0.02 0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 101 1 -0.03 0.04 0.03 0.00 -0.01 -0.00 0.00 0.00 -0.00 102 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 103 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 104 1 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 105 1 -0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 -0.00 0.00 106 1 -0.05 0.04 -0.14 0.01 -0.01 0.02 0.00 -0.00 0.00 107 1 -0.07 0.04 -0.16 0.01 -0.01 0.02 0.00 -0.00 0.00 108 1 -0.09 0.14 -0.02 0.01 -0.01 0.00 0.00 0.01 0.00 109 1 -0.07 0.15 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 110 1 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 111 1 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 112 1 -0.01 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 113 1 0.02 0.06 0.04 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 114 1 -0.02 0.03 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 115 1 -0.06 -0.01 -0.03 0.01 -0.00 0.01 0.00 0.00 0.00 116 1 0.12 -0.02 0.10 -0.02 0.00 -0.01 -0.00 0.00 -0.00 117 1 -0.03 -0.03 0.03 0.01 0.00 -0.01 0.01 0.00 0.00 118 1 -0.10 0.16 0.05 0.01 -0.02 -0.01 0.01 0.00 -0.00 119 1 -0.01 0.08 -0.04 0.00 -0.01 0.00 0.00 -0.00 0.00 120 1 -0.04 -0.18 -0.13 0.01 0.02 0.02 0.00 0.00 0.00 121 1 0.08 0.07 -0.10 -0.01 -0.01 0.01 -0.00 0.00 0.00 122 1 -0.03 -0.06 -0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.00 123 1 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 124 1 0.00 0.05 0.03 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 125 1 0.05 -0.01 0.07 -0.01 0.00 -0.01 0.00 0.01 -0.00 126 1 0.00 -0.00 0.03 0.01 0.00 -0.01 0.00 -0.00 -0.00 127 1 0.03 -0.04 0.01 -0.03 -0.01 0.01 -0.00 0.00 0.00 128 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.10 0.07 129 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 0.05 -0.01 130 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.02 131 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.07 0.15 0.06 132 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.15 -0.30 133 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.10 0.11 -0.01 134 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.04 135 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.47 0.26 -0.24 136 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.52 -0.21 0.22 137 6 0.02 0.04 0.01 0.08 0.13 0.04 -0.00 -0.00 -0.00 138 8 0.00 -0.02 -0.01 0.01 -0.09 -0.03 0.00 0.00 -0.00 139 6 -0.01 0.01 0.02 -0.03 0.03 0.08 0.00 -0.00 -0.00 140 1 -0.01 -0.03 -0.01 -0.04 -0.10 -0.05 0.00 0.00 0.00 141 1 -0.02 -0.03 -0.01 -0.07 -0.09 -0.03 0.00 0.00 0.00 142 1 -0.05 0.00 0.09 -0.20 0.02 0.34 0.00 -0.00 -0.00 143 7 -0.01 -0.00 0.03 -0.05 -0.02 0.12 0.00 0.00 -0.00 144 1 -0.06 -0.06 0.11 -0.18 -0.21 0.37 -0.00 0.00 -0.00 145 1 0.08 0.07 0.07 0.25 0.22 0.22 -0.00 0.00 -0.00 146 6 -0.01 -0.02 0.03 0.00 0.02 -0.02 -0.00 0.00 -0.00 147 8 -0.01 -0.00 -0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 148 6 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 149 1 0.00 0.07 0.04 0.00 -0.04 -0.02 0.00 -0.00 -0.00 150 1 0.01 -0.01 -0.05 -0.00 0.00 0.03 0.00 0.00 0.00 151 1 0.01 0.05 -0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 152 7 0.01 -0.03 0.05 -0.01 0.01 -0.02 0.00 0.00 0.00 153 1 0.05 -0.02 0.06 -0.06 0.01 -0.03 -0.00 -0.00 0.00 154 1 0.04 0.57 0.09 -0.01 -0.29 -0.01 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 607.0128 610.0991 611.2116 Red. masses -- 4.6934 2.9839 4.5471 Frc consts -- 1.0189 0.6544 1.0008 IR Inten -- 40.5610 11.4165 93.7450 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 2 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 12 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 19 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 23 1 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 24 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 25 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 26 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 27 7 -0.00 -0.00 -0.01 -0.03 0.02 -0.02 -0.00 0.00 -0.00 28 1 -0.02 0.03 -0.04 -0.15 0.21 -0.20 -0.01 0.01 -0.01 29 6 -0.01 0.01 -0.01 -0.01 0.04 -0.07 0.00 0.00 -0.00 30 1 -0.01 -0.00 -0.01 -0.01 0.01 -0.09 0.00 -0.00 -0.00 31 6 -0.00 -0.00 -0.00 0.02 0.03 -0.03 0.00 0.00 -0.00 32 1 -0.02 -0.01 0.02 -0.02 0.04 0.02 0.00 0.01 -0.00 33 1 0.01 -0.00 0.00 0.07 0.01 -0.02 0.00 0.00 -0.00 34 16 0.03 0.00 -0.00 -0.00 -0.03 0.01 -0.00 -0.00 -0.00 35 6 0.00 0.00 0.00 0.05 0.02 -0.03 0.01 -0.00 -0.00 36 8 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 37 7 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 38 1 0.02 -0.01 0.00 0.16 0.01 -0.07 0.02 0.00 -0.01 39 6 -0.01 -0.01 0.01 -0.09 -0.01 0.07 -0.01 0.00 0.01 40 1 -0.01 -0.01 0.01 -0.05 -0.05 0.10 -0.00 -0.00 0.01 41 6 -0.01 -0.01 0.01 -0.04 -0.03 0.08 -0.00 -0.00 0.00 42 1 -0.00 -0.00 0.01 0.00 -0.05 0.10 0.00 -0.00 0.01 43 1 -0.00 -0.01 0.02 -0.03 -0.03 0.05 -0.00 -0.00 0.00 44 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 45 7 0.00 0.00 -0.00 0.03 0.02 -0.02 0.00 0.00 0.00 46 6 0.01 -0.00 0.00 0.04 0.00 -0.01 0.00 0.01 -0.00 47 1 0.01 -0.01 0.01 0.04 -0.01 0.00 -0.00 0.02 -0.01 48 7 0.00 0.00 -0.00 0.03 0.00 -0.01 0.00 -0.00 0.00 49 6 0.01 -0.00 -0.00 0.02 -0.00 -0.02 -0.00 0.00 -0.01 50 1 0.01 -0.00 0.00 0.05 0.00 -0.02 0.00 0.01 -0.01 51 6 -0.02 0.00 0.00 -0.11 -0.00 0.01 -0.01 0.00 -0.00 52 8 0.02 0.00 0.01 0.13 0.02 0.06 0.01 0.00 0.00 53 26 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 54 6 -0.09 -0.09 0.04 0.01 0.01 -0.01 -0.00 -0.09 0.06 55 6 0.03 0.05 0.04 -0.00 -0.01 -0.00 0.01 0.02 0.00 56 6 -0.02 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.04 57 6 0.02 0.03 0.05 -0.01 -0.00 -0.00 0.07 -0.05 -0.01 58 7 -0.01 -0.00 0.04 -0.00 -0.00 -0.01 0.02 -0.01 0.04 59 6 0.11 0.05 0.02 -0.01 -0.01 -0.00 0.04 -0.00 0.03 60 6 0.12 0.04 -0.01 -0.01 -0.01 0.00 0.05 0.03 -0.04 61 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.06 62 6 -0.10 -0.06 0.03 0.01 0.01 -0.00 -0.02 -0.04 0.01 63 6 -0.03 0.04 -0.06 0.00 -0.00 0.01 -0.03 0.03 -0.06 64 6 -0.02 -0.12 -0.00 0.00 0.01 0.00 0.01 0.03 -0.04 65 6 0.02 -0.08 0.16 0.00 0.00 -0.01 -0.09 0.09 -0.12 66 6 0.07 0.03 0.02 -0.00 -0.01 -0.00 -0.13 0.09 0.01 67 8 0.07 0.06 -0.07 -0.00 -0.00 0.00 -0.06 -0.12 0.09 68 8 -0.13 -0.01 -0.07 0.01 0.00 0.01 0.17 -0.01 0.04 69 7 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.02 -0.01 70 6 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 71 6 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 72 6 0.03 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 73 6 0.02 0.02 -0.01 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 74 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 0.04 75 6 0.02 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 76 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 77 7 -0.02 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.02 78 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.03 79 6 0.03 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.01 80 6 -0.05 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.02 0.02 81 6 -0.03 0.04 0.01 0.01 0.00 0.00 0.02 -0.04 -0.02 82 6 0.04 -0.04 -0.03 0.01 -0.01 -0.00 -0.04 0.05 0.03 83 6 -0.07 0.01 0.01 -0.01 0.00 0.01 0.01 0.01 0.05 84 6 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 85 7 0.02 -0.03 0.03 -0.00 0.01 -0.01 0.02 -0.04 0.04 86 6 -0.07 -0.04 0.07 0.01 0.01 -0.01 -0.01 -0.09 -0.02 87 6 -0.06 0.05 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.08 88 6 0.07 0.11 -0.03 -0.01 -0.02 0.00 0.04 0.07 0.08 89 6 0.08 0.05 -0.01 -0.01 -0.01 -0.00 0.09 0.04 0.08 90 6 -0.03 0.02 -0.07 0.01 -0.00 0.01 -0.06 0.06 -0.16 91 6 -0.01 -0.06 0.02 0.00 0.00 -0.01 -0.08 0.04 0.12 92 6 0.07 -0.11 0.01 -0.01 0.01 -0.00 0.05 -0.03 0.02 93 6 0.08 -0.05 -0.01 -0.01 0.01 0.00 0.05 -0.04 -0.03 94 8 -0.01 0.11 0.04 0.00 -0.01 -0.01 -0.02 0.05 0.02 95 8 -0.10 0.01 -0.06 0.01 -0.00 0.01 -0.05 -0.02 -0.03 96 1 -0.02 0.02 -0.16 0.00 -0.01 0.03 -0.06 0.07 -0.14 97 1 0.00 0.00 -0.12 -0.00 -0.00 0.02 -0.06 0.06 -0.13 98 1 0.05 -0.03 0.01 -0.00 0.00 0.00 -0.09 0.09 -0.20 99 1 0.04 -0.05 -0.04 0.01 -0.01 0.00 -0.03 0.04 0.03 100 1 0.01 -0.03 -0.03 0.01 -0.01 -0.01 -0.04 0.05 0.03 101 1 0.03 -0.06 -0.04 -0.00 -0.00 0.01 -0.05 0.05 0.04 102 1 0.02 -0.00 0.03 -0.00 -0.00 -0.00 0.02 -0.01 0.05 103 1 -0.00 0.02 -0.03 0.00 -0.00 0.00 0.01 -0.00 0.02 104 1 0.02 0.00 0.01 0.00 -0.00 0.00 0.02 -0.01 0.04 105 1 -0.03 0.04 -0.07 0.01 -0.01 0.01 -0.08 0.09 -0.09 106 1 -0.00 0.02 -0.05 0.00 -0.00 0.00 -0.03 0.05 -0.03 107 1 -0.03 0.06 -0.09 0.00 -0.01 0.00 -0.00 0.03 0.03 108 1 0.04 -0.24 -0.03 -0.00 0.03 0.01 -0.02 -0.21 -0.06 109 1 0.16 -0.15 -0.03 -0.02 0.01 0.01 0.16 0.03 -0.06 110 1 0.04 0.04 -0.01 0.01 0.01 -0.00 0.01 0.06 -0.03 111 1 0.01 -0.08 0.00 0.00 -0.02 0.00 -0.00 0.02 -0.03 112 1 0.03 0.03 -0.01 0.01 0.00 -0.00 -0.02 -0.06 -0.02 113 1 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 114 1 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.02 115 1 -0.03 -0.02 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.00 116 1 0.08 0.09 0.09 -0.01 -0.00 -0.01 0.01 -0.10 0.02 117 1 -0.16 -0.05 0.25 0.02 0.00 -0.01 -0.07 0.04 -0.31 118 1 -0.03 -0.15 -0.01 0.01 0.01 -0.00 -0.31 0.05 0.13 119 1 -0.00 -0.04 -0.01 0.00 -0.00 0.00 -0.02 0.13 -0.10 120 1 -0.29 -0.27 -0.15 0.02 0.02 0.01 0.21 0.17 0.12 121 1 0.04 0.17 -0.15 -0.00 -0.01 0.01 -0.08 -0.20 0.11 122 1 0.10 0.05 0.02 -0.02 -0.00 0.00 0.13 -0.02 -0.03 123 1 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.04 0.01 -0.06 124 1 0.10 0.13 0.04 -0.01 -0.02 -0.00 0.01 0.05 0.02 125 1 -0.14 -0.14 0.06 0.02 0.02 -0.01 -0.05 -0.12 0.06 126 1 -0.04 0.01 0.02 -0.02 0.01 0.00 0.01 0.00 0.05 127 1 0.02 -0.03 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.02 128 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 129 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 130 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 131 1 0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 132 1 0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.01 -0.02 133 1 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.00 134 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 135 1 -0.04 0.02 -0.02 -0.00 0.00 -0.00 -0.03 0.01 -0.01 136 1 0.04 -0.01 0.02 0.00 -0.00 -0.00 0.03 -0.01 0.01 137 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 138 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 139 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 140 1 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.00 141 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 142 1 -0.00 -0.00 0.01 -0.01 -0.00 0.02 0.00 -0.00 -0.00 143 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 144 1 0.00 -0.00 0.00 0.03 -0.01 -0.00 0.00 -0.01 0.00 145 1 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 146 6 0.01 -0.03 0.03 0.03 -0.14 0.16 0.00 -0.01 0.01 147 8 -0.00 0.01 -0.01 -0.01 0.03 -0.09 -0.00 0.00 -0.01 148 6 0.00 0.00 0.01 0.00 0.05 0.08 0.00 0.00 0.01 149 1 -0.01 0.07 0.05 -0.04 0.41 0.27 -0.00 0.03 0.02 150 1 -0.01 -0.00 -0.04 -0.02 -0.01 -0.22 -0.00 0.00 -0.02 151 1 -0.01 0.01 -0.04 -0.01 0.12 -0.12 0.00 0.01 -0.01 152 7 -0.01 -0.00 -0.02 -0.05 -0.06 -0.10 -0.00 -0.00 -0.01 153 1 0.02 -0.00 -0.01 0.23 0.01 -0.03 0.01 0.01 -0.00 154 1 -0.02 -0.04 -0.05 -0.14 0.30 -0.39 -0.01 0.00 -0.02 145 146 147 A A A Frequencies -- 618.8288 622.6369 634.5621 Red. masses -- 1.9624 4.3998 2.7802 Frc consts -- 0.4428 1.0050 0.6596 IR Inten -- 31.3965 45.6567 5.3287 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 15 6 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1 -0.00 0.01 0.01 0.00 0.08 0.07 -0.00 -0.02 -0.02 150 1 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.02 -0.02 151 1 0.00 0.01 0.00 0.00 0.07 0.04 -0.00 -0.03 -0.03 152 7 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 153 1 -0.00 0.00 0.00 -0.03 0.04 0.01 0.01 -0.01 -0.01 154 1 0.00 0.01 0.00 0.02 0.04 0.05 -0.01 -0.03 -0.01 151 152 153 A A A Frequencies -- 649.1360 652.2425 658.3222 Red. masses -- 4.5778 4.6704 3.5725 Frc consts -- 1.1365 1.1706 0.9122 IR Inten -- 19.9536 41.0440 14.4869 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.21 0.05 2 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.29 0.40 -0.05 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.09 0.04 0.14 4 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.07 0.16 0.16 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.09 0.04 6 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.12 -0.14 7 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.15 -0.19 0.12 8 6 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.03 -0.01 -0.04 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 0.02 -0.01 10 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.03 0.02 11 1 0.03 -0.01 0.03 -0.04 0.01 -0.03 0.05 -0.01 0.07 12 7 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.05 -0.01 13 6 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.03 0.01 0.04 14 1 0.03 -0.01 0.02 -0.02 0.01 -0.02 0.11 0.02 0.09 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.11 -0.00 16 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 -0.08 17 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 -0.00 -0.02 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.00 0.01 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 23 1 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 24 16 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 25 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 27 7 0.08 0.10 0.05 0.05 0.08 0.03 -0.00 -0.00 -0.00 28 1 0.02 0.14 0.14 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0.00 0.00 -0.00 -0.00 120 1 -0.10 0.07 0.07 0.13 -0.10 -0.09 0.01 -0.00 -0.00 121 1 -0.00 0.02 0.02 0.01 -0.03 -0.03 -0.00 -0.01 0.00 122 1 0.06 -0.01 -0.02 -0.03 0.03 0.02 -0.00 0.00 0.00 123 1 -0.00 0.03 0.02 -0.04 -0.09 -0.05 -0.01 -0.01 0.00 124 1 0.02 -0.04 -0.02 -0.01 0.10 0.03 0.01 0.01 0.00 125 1 -0.02 -0.03 -0.00 -0.00 0.04 0.01 0.00 0.00 -0.00 126 1 -0.06 0.03 0.04 0.14 -0.06 -0.08 -0.00 -0.00 0.00 127 1 -0.03 0.04 -0.02 0.04 -0.06 0.04 0.00 -0.00 0.00 128 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.04 -0.03 129 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.08 0.04 0.10 130 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.15 -0.18 131 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 -0.17 132 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.19 -0.26 133 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.12 -0.19 134 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.03 135 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.34 -0.02 0.03 136 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.16 0.09 0.07 137 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 138 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 139 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 140 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 141 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 142 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 143 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 144 1 -0.02 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 145 1 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 146 6 0.05 -0.06 -0.03 0.03 -0.05 -0.01 -0.00 0.00 -0.00 147 8 -0.08 0.06 0.09 -0.05 0.04 0.05 0.00 -0.00 -0.00 148 6 0.01 -0.14 -0.17 0.01 -0.09 -0.10 -0.00 0.00 0.00 149 1 -0.01 -0.11 -0.14 -0.01 -0.04 -0.07 0.00 -0.00 0.00 150 1 -0.01 -0.13 -0.17 -0.01 -0.09 -0.13 0.00 0.00 0.00 151 1 -0.01 -0.19 -0.24 -0.00 -0.12 -0.16 0.00 0.00 0.00 152 7 0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 153 1 0.03 -0.05 -0.03 0.01 -0.00 -0.01 0.00 0.00 0.00 154 1 -0.02 -0.24 -0.06 -0.01 -0.13 -0.02 0.00 0.00 0.00 154 155 156 A A A Frequencies -- 662.6778 665.2100 668.8750 Red. masses -- 3.1691 3.7295 3.7273 Frc consts -- 0.8200 0.9723 0.9825 IR Inten -- 14.2290 8.0965 19.4278 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 2 1 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 3 6 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.03 -0.01 -0.01 4 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.03 0.00 -0.01 5 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 6 1 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01 -0.06 0.00 7 1 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.02 8 6 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.05 0.02 -0.04 9 7 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 10 6 0.04 -0.02 0.03 -0.00 0.00 -0.00 0.05 -0.01 0.04 11 1 0.11 -0.06 0.10 -0.01 0.01 -0.01 0.17 -0.08 0.15 12 7 -0.05 0.03 -0.04 0.01 -0.00 0.00 -0.07 0.06 -0.07 13 6 0.04 -0.02 0.03 -0.00 0.00 -0.00 0.06 -0.02 0.06 14 1 0.10 -0.05 0.09 -0.01 0.01 -0.01 0.18 -0.08 0.16 15 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.02 16 8 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 17 7 -0.01 -0.01 -0.01 -0.04 -0.04 -0.09 0.01 0.01 0.02 18 1 0.02 0.04 -0.02 0.14 0.28 -0.15 -0.03 -0.03 0.04 19 6 0.01 0.01 -0.01 0.11 0.03 -0.08 -0.02 -0.01 0.02 20 1 -0.01 0.00 -0.03 -0.06 0.03 -0.20 0.01 -0.01 0.04 21 6 0.01 0.02 0.01 0.11 0.14 0.07 -0.02 -0.02 -0.01 22 1 -0.01 0.03 0.03 -0.05 0.25 0.21 0.02 -0.03 -0.02 23 1 0.01 -0.03 0.02 0.12 -0.14 0.14 -0.02 0.01 -0.03 24 16 -0.01 -0.01 -0.00 -0.06 -0.05 -0.05 0.02 0.03 -0.01 25 6 0.02 -0.02 0.01 0.19 -0.16 0.06 -0.04 0.03 -0.01 26 8 -0.01 0.01 0.01 -0.06 0.05 0.05 0.01 -0.01 -0.01 27 7 -0.01 -0.04 -0.00 -0.00 -0.01 0.00 -0.01 -0.04 0.01 28 1 0.00 -0.06 -0.01 -0.00 -0.01 0.00 0.03 -0.10 0.06 29 6 -0.01 -0.02 -0.03 -0.00 0.01 -0.01 -0.01 0.04 -0.05 30 1 -0.01 -0.03 -0.03 -0.01 0.00 -0.01 -0.07 -0.02 0.01 31 6 0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.04 0.13 -0.02 32 1 -0.01 0.00 0.02 -0.01 0.02 0.01 -0.10 0.15 0.06 33 1 0.05 -0.01 -0.01 0.02 0.01 -0.00 0.07 0.06 0.03 34 16 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.07 0.01 35 6 0.00 0.01 0.01 0.01 0.00 -0.01 0.12 0.01 -0.06 36 8 0.00 0.02 0.00 -0.00 0.00 0.00 -0.02 0.01 0.04 37 7 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.07 -0.01 0.02 38 1 -0.10 -0.00 0.06 -0.02 -0.00 0.01 0.19 -0.02 -0.07 39 6 -0.01 -0.00 -0.03 -0.00 -0.01 -0.00 0.00 -0.03 -0.01 40 1 -0.03 0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 41 6 -0.02 -0.01 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 42 1 -0.06 0.03 -0.03 -0.02 -0.00 0.00 -0.01 0.01 -0.01 43 1 -0.05 0.01 0.05 -0.01 0.00 0.01 0.00 -0.01 0.04 44 6 0.03 -0.04 0.07 -0.00 0.00 -0.00 0.01 -0.01 0.01 45 7 0.04 -0.03 0.04 -0.00 0.01 -0.01 -0.01 0.01 -0.01 46 6 -0.05 0.09 -0.11 0.01 -0.01 0.02 0.00 -0.01 0.01 47 1 -0.25 0.39 -0.49 0.04 -0.06 0.07 0.01 -0.02 0.03 48 7 0.11 -0.16 0.19 -0.01 0.02 -0.03 -0.00 0.00 -0.01 49 6 -0.06 0.11 -0.13 0.01 -0.02 0.01 -0.00 0.00 -0.00 50 1 -0.16 0.28 -0.34 0.02 -0.03 0.03 0.00 0.00 0.00 51 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.00 52 8 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 53 26 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 54 6 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.07 55 6 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 0.06 56 6 0.00 -0.01 0.01 -0.01 0.01 -0.04 -0.06 0.05 -0.08 57 6 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 58 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 59 6 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.05 60 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 61 6 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 62 6 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.02 63 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.03 64 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 65 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 66 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 67 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 68 8 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 69 7 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.03 0.01 70 6 -0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.02 -0.01 0.07 71 6 0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.01 0.05 0.03 72 6 0.01 0.01 0.01 -0.00 0.00 -0.03 -0.02 0.01 -0.06 73 6 -0.00 -0.01 0.02 -0.00 0.00 -0.04 0.00 0.04 -0.09 74 6 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.02 -0.01 0.03 75 6 -0.01 0.02 -0.01 0.01 -0.02 0.02 0.03 -0.12 0.07 76 6 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.01 0.01 77 7 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.01 0.02 78 6 0.03 0.01 0.01 -0.02 0.01 -0.02 -0.05 0.06 -0.05 79 6 -0.01 -0.01 0.01 -0.00 0.01 -0.02 -0.02 0.02 -0.06 80 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.04 -0.04 0.00 81 6 0.01 0.02 -0.00 0.02 -0.02 0.01 0.04 -0.04 0.00 82 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 83 6 -0.00 -0.00 -0.03 -0.01 0.01 0.05 0.00 0.02 0.16 84 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 85 7 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.01 86 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 87 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 88 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 89 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.03 90 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.02 -0.01 0.04 91 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 92 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 93 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 94 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 95 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 96 1 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.02 -0.02 0.04 97 1 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.03 98 1 -0.00 0.00 -0.01 0.01 -0.01 0.02 0.03 -0.03 0.06 99 1 -0.02 0.03 0.01 0.03 -0.03 0.00 0.09 -0.08 0.01 100 1 0.01 0.00 -0.01 0.01 -0.01 0.01 0.06 -0.06 0.01 101 1 0.01 0.01 -0.01 -0.02 0.01 0.03 -0.05 0.04 0.09 102 1 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.02 -0.09 103 1 -0.00 0.01 0.00 0.02 -0.02 0.03 0.03 -0.05 0.02 104 1 -0.01 0.02 -0.02 0.03 -0.03 0.05 0.06 -0.09 0.10 105 1 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.03 106 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.03 107 1 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 0.04 108 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.02 109 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.04 0.00 -0.01 110 1 -0.01 -0.03 0.01 0.02 0.07 -0.03 0.06 0.21 -0.10 111 1 0.00 0.00 0.01 -0.00 -0.02 -0.03 0.00 -0.05 -0.09 112 1 0.01 0.04 0.01 -0.01 -0.07 -0.02 -0.02 -0.20 -0.06 113 1 -0.02 -0.03 -0.02 0.04 0.06 0.03 0.10 0.18 0.10 114 1 0.02 -0.01 0.01 -0.02 0.01 -0.03 -0.10 -0.00 -0.09 115 1 0.03 0.00 0.02 -0.02 0.01 -0.03 -0.08 0.02 -0.09 116 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 117 1 0.01 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 118 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 119 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.01 120 1 -0.02 0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 0.01 121 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 122 1 -0.01 -0.02 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 123 1 -0.03 -0.03 0.01 0.00 0.01 -0.02 -0.07 0.01 -0.03 124 1 0.03 0.03 -0.01 -0.00 0.00 0.00 0.06 0.01 0.04 125 1 0.02 0.01 0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.09 126 1 -0.00 -0.01 -0.02 -0.01 0.02 0.05 -0.00 0.06 0.13 127 1 -0.01 0.01 -0.02 0.02 -0.01 0.03 0.04 -0.07 0.12 128 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 129 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 130 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 131 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 132 1 -0.00 0.02 0.04 0.00 -0.00 -0.00 -0.00 0.03 0.05 133 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 134 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 135 1 -0.07 0.02 -0.02 0.01 -0.00 0.00 -0.11 0.06 -0.04 136 1 0.05 -0.02 0.02 -0.00 0.00 -0.00 0.10 -0.04 0.05 137 6 -0.01 -0.00 0.00 -0.07 0.00 0.01 0.01 -0.00 -0.00 138 8 0.01 -0.00 -0.01 0.07 -0.03 -0.06 -0.01 0.01 0.01 139 6 -0.01 0.01 0.02 -0.08 0.05 0.17 0.02 -0.01 -0.03 140 1 -0.01 0.01 0.04 -0.09 0.07 0.28 0.02 -0.01 -0.05 141 1 -0.00 0.01 0.02 -0.02 0.05 0.15 0.01 -0.01 -0.03 142 1 -0.00 0.01 0.02 -0.04 0.04 0.15 0.01 -0.01 -0.03 143 7 -0.00 0.00 -0.00 -0.03 0.01 -0.02 0.01 -0.00 0.00 144 1 -0.03 0.04 -0.02 -0.27 0.31 -0.14 0.03 -0.04 0.02 145 1 -0.03 0.01 -0.01 -0.24 0.03 -0.06 0.05 -0.01 0.01 146 6 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.02 0.05 -0.03 147 8 0.02 -0.02 -0.02 0.00 -0.00 -0.00 0.02 -0.03 0.00 148 6 -0.00 0.04 0.04 -0.00 0.01 0.01 -0.00 0.03 0.02 149 1 0.01 0.00 0.02 -0.00 0.01 0.01 0.01 -0.07 -0.03 150 1 0.01 0.03 0.06 0.00 0.01 0.01 0.01 0.04 0.10 151 1 0.00 0.05 0.07 -0.00 0.02 0.01 0.01 0.03 0.10 152 7 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.00 153 1 0.04 -0.03 -0.00 0.00 -0.00 0.00 -0.09 0.24 0.05 154 1 -0.01 0.01 -0.04 0.00 -0.02 0.00 0.04 -0.16 0.10 157 158 159 A A A Frequencies -- 671.2917 673.6989 681.4589 Red. masses -- 3.3408 3.7651 3.1500 Frc consts -- 0.8870 1.0068 0.8619 IR Inten -- 4.7101 29.5441 9.7730 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.05 -0.01 0.01 0.02 -0.00 -0.03 -0.03 0.01 2 1 -0.04 0.02 0.05 -0.03 0.00 0.03 0.08 0.03 -0.05 3 6 -0.05 0.02 0.01 -0.03 0.01 0.00 0.05 -0.01 -0.00 4 1 -0.06 -0.02 0.01 -0.03 -0.02 0.00 0.05 0.09 -0.03 5 6 0.03 0.05 0.04 0.02 0.03 0.02 -0.08 -0.09 -0.07 6 1 0.03 0.13 0.00 0.02 0.07 0.01 -0.07 -0.20 -0.07 7 1 0.05 0.08 0.04 0.02 0.04 0.02 -0.03 -0.12 -0.05 8 6 0.10 -0.04 0.09 0.05 -0.02 0.05 -0.08 0.00 -0.07 9 7 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 0.14 -0.02 0.07 10 6 -0.08 0.01 -0.06 -0.03 -0.00 -0.02 -0.07 0.10 -0.06 11 1 -0.28 0.13 -0.25 -0.10 0.04 -0.09 -0.32 0.21 -0.25 12 7 0.13 -0.11 0.12 0.05 -0.05 0.05 0.09 -0.00 0.09 13 6 -0.11 0.04 -0.11 -0.05 0.02 -0.05 -0.01 0.04 0.01 14 1 -0.33 0.14 -0.29 -0.15 0.05 -0.13 0.01 0.09 0.02 15 6 -0.04 0.00 -0.04 -0.03 0.00 -0.02 0.09 -0.02 0.07 16 8 0.03 -0.03 -0.01 0.02 -0.01 -0.00 -0.05 0.03 -0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 18 1 -0.01 -0.02 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 0.01 0.01 -0.00 0.02 0.01 0.00 0.01 21 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 22 1 0.00 -0.01 -0.01 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 23 1 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 24 16 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.01 0.00 25 6 -0.01 0.01 -0.00 -0.03 0.02 -0.01 -0.01 0.01 -0.00 26 8 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 27 7 -0.01 -0.06 0.01 0.00 0.05 -0.01 -0.01 -0.05 0.01 28 1 0.03 -0.10 0.05 -0.02 0.08 -0.04 0.01 -0.07 0.01 29 6 -0.02 0.04 -0.07 0.02 -0.05 0.07 -0.02 0.01 -0.05 30 1 -0.07 -0.00 -0.02 0.09 -0.00 -0.00 0.01 0.06 -0.08 31 6 -0.03 0.11 -0.03 0.04 -0.13 0.02 0.04 -0.04 -0.03 32 1 -0.09 0.12 0.07 0.12 -0.14 -0.08 0.01 -0.02 0.02 33 1 0.09 0.04 0.01 -0.07 -0.06 -0.02 0.08 -0.04 -0.02 34 16 0.00 -0.06 0.01 0.00 0.07 -0.03 -0.00 0.02 -0.00 35 6 0.10 0.03 -0.05 -0.14 -0.03 0.07 -0.07 0.04 0.03 36 8 -0.01 0.01 0.04 0.02 -0.00 -0.04 0.03 0.01 0.01 37 7 -0.05 -0.00 0.02 0.08 0.01 -0.02 0.03 0.01 -0.01 38 1 0.12 -0.03 -0.03 -0.26 0.02 0.09 -0.21 -0.03 0.12 39 6 -0.00 -0.04 -0.02 -0.00 0.04 0.01 -0.00 -0.03 -0.04 40 1 -0.01 -0.03 -0.03 -0.00 0.04 0.01 -0.01 -0.01 -0.06 41 6 -0.01 -0.02 0.02 -0.00 0.02 -0.02 -0.04 -0.04 0.02 42 1 -0.04 0.03 -0.02 0.02 -0.01 0.00 -0.10 0.06 -0.04 43 1 -0.03 -0.00 0.08 0.00 0.01 -0.06 -0.12 -0.00 0.13 44 6 0.02 -0.03 0.04 -0.00 0.01 -0.01 0.03 -0.06 0.09 45 7 -0.00 0.02 -0.02 0.02 -0.03 0.03 -0.02 0.07 -0.06 46 6 -0.00 0.01 -0.01 -0.02 0.03 -0.04 0.04 -0.03 0.03 47 1 -0.04 0.06 -0.08 -0.08 0.13 -0.15 0.07 -0.10 0.10 48 7 0.03 -0.03 0.04 0.02 -0.04 0.05 0.02 0.01 -0.02 49 6 -0.01 0.03 -0.04 -0.01 0.02 -0.02 0.01 0.02 -0.03 50 1 -0.04 0.09 -0.11 -0.03 0.04 -0.05 -0.04 0.12 -0.16 51 6 0.01 -0.02 0.01 -0.02 0.02 -0.00 -0.00 -0.02 0.01 52 8 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.00 0.02 53 26 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 54 6 0.00 -0.01 -0.00 -0.02 0.01 -0.06 -0.01 0.01 0.00 55 6 0.01 -0.01 0.01 0.00 0.00 0.05 -0.01 0.01 -0.01 56 6 -0.00 0.01 0.01 -0.05 0.04 -0.08 0.00 -0.01 -0.02 57 6 0.00 0.00 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.01 58 7 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.00 59 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.05 0.00 0.01 -0.00 60 6 -0.00 0.01 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 61 6 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 62 6 0.02 0.01 -0.00 0.00 0.00 0.02 0.01 0.01 -0.01 63 6 -0.00 0.00 -0.00 0.02 -0.02 0.04 0.00 -0.01 0.01 64 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 66 6 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 67 8 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 68 8 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 69 7 0.00 -0.00 -0.00 0.01 -0.02 0.01 0.00 -0.00 -0.01 70 6 0.01 -0.00 0.00 -0.02 -0.00 0.06 -0.00 0.00 0.00 71 6 -0.00 -0.00 0.00 -0.01 0.05 0.03 0.00 0.01 0.01 72 6 -0.00 0.00 0.00 -0.02 0.00 -0.06 -0.01 -0.00 -0.01 73 6 -0.00 -0.00 -0.00 0.01 0.04 -0.09 0.01 0.00 -0.01 74 6 -0.00 -0.00 -0.00 0.02 -0.01 0.04 0.00 -0.00 0.01 75 6 -0.01 0.01 0.00 0.03 -0.12 0.07 -0.01 -0.01 0.01 76 6 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 77 7 -0.00 0.01 0.00 0.01 -0.01 0.02 0.01 -0.01 0.01 78 6 -0.02 0.00 0.00 -0.06 0.03 -0.05 -0.01 -0.01 -0.01 79 6 0.00 0.00 -0.01 -0.01 0.04 -0.05 0.00 0.01 -0.00 80 6 0.00 0.00 -0.01 0.03 -0.05 0.01 0.00 -0.01 -0.00 81 6 -0.01 -0.01 -0.01 0.06 -0.05 0.01 0.01 -0.01 0.01 82 6 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 83 6 -0.01 0.01 0.02 -0.01 0.01 0.14 -0.01 0.00 0.00 84 6 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 85 7 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 86 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 87 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 88 6 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 89 6 0.01 -0.00 -0.00 -0.01 0.02 -0.03 -0.01 0.00 -0.00 90 6 0.00 -0.00 0.00 0.02 -0.01 0.04 0.00 -0.00 0.00 91 6 -0.00 0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 92 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 93 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 94 8 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 95 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 96 1 0.00 -0.00 0.00 0.02 -0.02 0.04 0.00 -0.01 0.01 97 1 0.00 -0.00 0.00 0.01 -0.02 0.03 -0.00 -0.00 -0.01 98 1 0.00 -0.00 0.00 0.02 -0.03 0.06 0.00 -0.01 0.01 99 1 0.02 -0.02 -0.00 0.06 -0.07 0.01 -0.00 0.00 0.00 100 1 0.01 -0.01 0.00 0.01 -0.01 0.03 -0.02 0.01 0.01 101 1 -0.01 -0.00 0.01 -0.06 0.05 0.09 -0.01 0.01 0.01 102 1 0.00 -0.00 -0.00 0.02 -0.02 -0.08 0.00 -0.00 -0.00 103 1 0.00 0.00 -0.00 0.04 -0.05 0.02 0.01 -0.01 0.01 104 1 0.00 -0.00 0.00 0.06 -0.10 0.11 0.01 -0.01 0.02 105 1 -0.01 0.02 -0.01 0.00 0.00 0.02 0.00 -0.00 0.00 106 1 0.01 0.00 0.01 0.01 -0.01 0.04 0.01 -0.01 0.02 107 1 0.00 0.01 0.01 0.02 -0.02 0.05 0.01 -0.00 0.01 108 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.00 0.01 -0.00 109 1 0.00 0.01 -0.00 0.03 0.01 -0.01 -0.00 -0.00 0.00 110 1 0.02 0.04 -0.01 0.02 0.14 -0.08 0.00 0.01 -0.00 111 1 0.01 -0.03 -0.01 -0.02 -0.03 -0.08 -0.00 -0.01 -0.00 112 1 0.02 -0.00 -0.01 -0.05 -0.20 -0.05 -0.00 -0.00 -0.00 113 1 -0.00 -0.01 -0.00 0.10 0.17 0.09 0.01 0.02 0.01 114 1 0.00 -0.00 0.00 -0.10 -0.00 -0.09 -0.01 -0.01 -0.02 115 1 0.01 0.00 0.01 -0.08 0.02 -0.09 0.00 0.01 -0.00 116 1 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 117 1 0.02 -0.00 0.02 0.01 -0.00 0.02 -0.00 -0.00 0.00 118 1 -0.00 0.01 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 119 1 -0.00 0.01 0.01 -0.01 0.03 0.02 -0.00 -0.00 0.00 120 1 -0.03 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.01 121 1 0.00 0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 122 1 0.01 0.01 -0.01 -0.01 0.00 0.02 0.02 0.01 0.01 123 1 0.02 0.02 0.02 -0.02 0.04 -0.05 0.01 -0.01 -0.01 124 1 -0.02 -0.03 0.01 0.03 0.00 0.03 -0.01 -0.00 -0.01 125 1 0.01 -0.01 -0.00 -0.03 0.01 -0.08 -0.01 0.01 0.00 126 1 0.00 0.02 0.01 -0.04 0.03 0.12 -0.02 0.00 0.00 127 1 -0.01 0.01 0.00 0.04 -0.07 0.11 -0.00 -0.00 0.02 128 6 -0.03 -0.02 0.01 -0.01 -0.01 0.01 0.02 0.02 -0.01 129 8 0.01 0.01 0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 130 6 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 0.01 0.01 0.01 131 1 0.02 0.03 0.01 0.01 0.02 0.00 -0.02 -0.03 -0.02 132 1 0.01 -0.06 -0.10 0.00 -0.03 -0.04 -0.01 0.04 0.07 133 1 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.02 -0.01 0.01 134 7 0.02 0.01 0.01 0.01 0.01 0.01 -0.03 -0.01 -0.03 135 1 0.23 -0.12 0.10 0.12 -0.06 0.05 -0.30 0.16 -0.14 136 1 -0.20 0.09 -0.11 -0.11 0.04 -0.06 0.27 -0.11 0.15 137 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 138 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 139 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 140 1 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 141 1 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 142 1 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.00 -0.00 -0.00 143 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 144 1 -0.01 0.01 0.00 0.06 -0.06 0.02 0.02 -0.02 0.00 145 1 0.02 -0.01 0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 146 6 -0.03 0.05 -0.03 0.02 -0.04 0.03 -0.02 0.02 -0.01 147 8 0.03 -0.03 -0.00 -0.02 0.03 -0.00 0.01 -0.02 -0.01 148 6 -0.01 0.04 0.03 0.01 -0.03 -0.02 -0.00 0.04 0.04 149 1 0.02 -0.07 -0.02 -0.01 0.07 0.03 0.01 -0.01 0.01 150 1 0.01 0.05 0.11 -0.01 -0.04 -0.10 0.01 0.03 0.06 151 1 0.01 0.05 0.12 -0.01 -0.03 -0.10 0.00 0.05 0.08 152 7 0.01 0.01 -0.00 -0.02 -0.01 0.00 0.01 0.02 0.01 153 1 -0.06 0.19 0.04 0.10 -0.28 -0.05 0.08 -0.15 -0.03 154 1 0.03 -0.16 0.07 -0.05 0.18 -0.11 -0.02 -0.04 -0.07 160 161 162 A A A Frequencies -- 682.0616 685.2969 689.2373 Red. masses -- 3.2466 5.3263 4.2395 Frc consts -- 0.8899 1.4738 1.1866 IR Inten -- 57.5301 34.3737 1.6735 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 1 -0.06 -0.02 0.03 0.01 0.00 -0.01 0.00 -0.00 0.00 3 6 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.03 -0.06 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.05 0.06 0.05 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 6 1 0.05 0.13 0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 7 1 0.02 0.08 0.03 -0.00 -0.01 -0.00 0.00 0.00 -0.00 8 6 0.05 -0.00 0.05 -0.01 0.00 -0.01 0.00 -0.00 0.00 9 7 -0.10 0.02 -0.05 0.01 0.00 0.00 0.00 -0.00 0.00 10 6 0.06 -0.07 0.05 -0.00 0.01 -0.00 -0.00 0.00 -0.00 11 1 0.25 -0.17 0.20 -0.01 0.01 -0.01 -0.01 0.00 -0.00 12 7 -0.08 0.01 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 0.03 -0.08 0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 15 6 -0.06 0.02 -0.04 0.01 -0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.08 0.16 18 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.09 -0.07 0.22 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.09 0.15 20 1 0.01 0.00 0.01 -0.01 -0.00 -0.02 -0.19 -0.08 0.07 21 6 -0.01 -0.01 -0.01 -0.00 0.02 0.02 -0.01 0.18 0.16 22 1 -0.00 -0.01 -0.01 -0.01 -0.00 -0.03 0.17 0.06 0.04 23 1 -0.01 -0.01 -0.01 0.01 0.05 0.02 -0.07 0.32 0.08 24 16 0.01 0.01 0.00 -0.02 -0.02 0.02 -0.05 -0.05 -0.06 25 6 -0.01 0.01 -0.00 0.02 -0.02 0.00 0.13 -0.17 -0.11 26 8 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.06 -0.12 27 7 -0.01 -0.07 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 28 1 0.01 -0.09 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 29 6 -0.02 0.01 -0.07 0.01 -0.01 0.01 0.00 -0.02 0.02 30 1 0.02 0.09 -0.11 0.03 0.00 -0.01 0.00 -0.03 0.01 31 6 0.06 -0.05 -0.04 0.01 -0.02 -0.00 -0.00 -0.02 0.01 32 1 0.02 -0.03 0.02 0.03 -0.01 -0.02 0.01 -0.02 -0.01 33 1 0.11 -0.05 -0.03 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 34 16 -0.01 0.02 -0.00 -0.04 0.01 0.00 0.00 0.01 -0.00 35 6 -0.09 0.06 0.04 -0.03 0.00 0.01 0.00 -0.01 0.01 36 8 0.04 0.02 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 37 7 0.05 0.01 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 38 1 -0.28 -0.04 0.16 -0.07 0.00 0.03 0.09 0.01 -0.04 39 6 -0.00 -0.04 -0.06 -0.00 0.01 -0.02 0.00 0.01 -0.01 40 1 -0.01 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.01 -0.01 41 6 -0.06 -0.05 0.03 -0.02 -0.01 0.00 -0.02 0.00 0.01 42 1 -0.13 0.08 -0.06 -0.04 0.01 -0.01 -0.05 -0.00 0.01 43 1 -0.17 -0.00 0.19 -0.06 0.00 0.03 -0.06 0.01 0.01 44 6 0.04 -0.08 0.12 0.01 -0.03 0.03 0.01 -0.02 0.02 45 7 -0.04 0.11 -0.10 -0.01 0.02 -0.03 0.00 0.02 -0.02 46 6 0.06 -0.05 0.06 0.01 -0.01 0.01 0.01 -0.00 0.00 47 1 0.14 -0.22 0.24 0.03 -0.04 0.05 0.01 -0.01 0.01 48 7 0.01 0.04 -0.06 0.01 0.01 -0.01 0.01 -0.00 -0.00 49 6 0.02 0.01 -0.02 0.00 0.01 -0.01 -0.00 0.01 -0.02 50 1 -0.02 0.12 -0.16 -0.01 0.04 -0.05 0.01 0.01 -0.02 51 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.00 52 8 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 53 26 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 54 6 -0.01 0.01 0.00 0.08 -0.13 -0.13 -0.01 0.01 0.01 55 6 -0.01 0.01 -0.01 0.07 -0.06 0.20 -0.00 0.00 -0.01 56 6 0.01 -0.02 -0.01 -0.08 0.12 0.10 0.00 -0.01 -0.01 57 6 0.00 -0.01 0.01 -0.06 0.07 -0.14 0.00 -0.00 0.01 58 7 -0.00 0.01 -0.00 0.07 -0.07 0.02 -0.00 0.00 -0.00 59 6 0.00 0.01 0.00 0.03 -0.09 -0.07 -0.00 0.01 0.00 60 6 0.00 -0.01 0.00 0.02 0.03 0.00 -0.00 -0.00 -0.00 61 6 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 -0.00 0.00 62 6 -0.01 -0.00 -0.00 0.05 -0.01 0.11 -0.00 0.00 -0.01 63 6 0.00 -0.00 0.01 -0.05 0.05 -0.08 0.00 -0.00 0.01 64 6 0.00 -0.01 -0.01 -0.03 0.07 0.03 0.00 -0.00 -0.00 65 6 -0.00 0.00 -0.01 -0.02 -0.01 0.02 0.00 0.00 -0.00 66 6 -0.00 0.01 0.01 0.01 -0.03 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1 0.00 -0.03 -0.00 -0.03 0.17 -0.00 0.00 -0.01 -0.00 122 1 0.01 -0.00 0.01 -0.00 0.10 -0.16 0.00 -0.00 0.01 123 1 -0.00 -0.02 -0.01 -0.11 0.13 0.04 0.01 -0.01 -0.00 124 1 0.00 0.03 -0.01 0.00 -0.10 0.21 -0.00 0.00 -0.01 125 1 -0.02 0.01 0.01 0.06 -0.12 -0.17 -0.00 0.01 0.01 126 1 -0.01 -0.01 -0.01 0.09 -0.05 0.01 -0.01 0.00 0.00 127 1 -0.00 -0.00 0.01 0.11 -0.06 -0.14 0.01 0.02 0.01 128 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 129 8 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 130 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 131 1 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 132 1 0.01 -0.03 -0.04 -0.00 0.00 0.01 -0.00 0.00 -0.00 133 1 0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 134 7 0.02 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 135 1 0.19 -0.10 0.09 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 136 1 -0.17 0.07 -0.10 0.01 -0.01 0.01 0.00 -0.00 -0.00 137 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.04 -0.01 138 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.04 0.05 139 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.08 -0.06 -0.16 140 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.08 -0.03 -0.17 141 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.07 -0.02 -0.12 142 1 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.11 -0.05 -0.23 143 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.03 144 1 0.02 -0.02 0.00 -0.05 0.03 0.00 -0.41 0.10 0.19 145 1 0.01 -0.00 -0.00 -0.01 0.02 0.00 0.09 0.30 0.09 146 6 -0.03 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.00 -0.00 147 8 0.02 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 148 6 -0.01 0.05 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 149 1 0.01 -0.02 0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 150 1 0.01 0.05 0.09 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 151 1 0.01 0.07 0.11 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 152 7 0.01 0.03 0.02 0.00 0.00 0.01 0.00 -0.00 0.01 153 1 0.11 -0.22 -0.04 0.03 -0.07 -0.01 0.02 -0.05 -0.00 154 1 -0.02 -0.06 -0.09 -0.00 0.04 -0.02 0.00 0.07 -0.00 163 164 165 A A A Frequencies -- 698.4406 707.0339 713.4016 Red. masses -- 2.9910 4.3098 4.5931 Frc consts -- 0.8597 1.2694 1.3773 IR Inten -- 104.2152 23.8272 4.8832 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 1 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 6 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 7 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 11 1 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 0.02 -0.04 12 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 13 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 14 1 0.00 -0.00 0.00 0.01 0.00 0.01 0.04 -0.02 0.03 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 16 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 17 7 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 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0.00 0.00 0.00 0.00 0.00 0.00 37 7 -0.06 0.01 0.02 0.02 0.00 -0.00 0.01 -0.00 -0.00 38 1 0.47 0.05 -0.21 -0.16 -0.00 0.07 -0.05 -0.00 0.02 39 6 -0.01 0.08 -0.04 0.00 -0.01 -0.00 0.00 -0.00 0.01 40 1 -0.06 0.09 -0.05 0.02 0.00 -0.00 0.02 -0.00 0.01 41 6 -0.10 0.01 -0.02 0.01 -0.00 0.00 0.02 0.00 -0.00 42 1 -0.17 0.01 -0.03 0.02 0.00 -0.00 0.03 -0.01 0.01 43 1 -0.29 0.03 -0.01 0.03 -0.00 0.01 0.04 -0.00 -0.01 44 6 0.05 -0.10 0.14 -0.00 0.01 -0.01 -0.01 0.02 -0.03 45 7 -0.02 0.09 -0.08 -0.00 -0.01 0.00 0.00 -0.01 0.01 46 6 0.05 -0.02 0.02 -0.00 -0.00 0.00 -0.01 0.00 0.00 47 1 0.07 -0.09 0.08 -0.01 0.01 -0.00 0.00 0.01 0.01 48 7 0.03 -0.01 -0.02 -0.00 0.01 0.00 -0.01 0.01 -0.01 49 6 -0.01 0.03 -0.05 0.00 -0.00 0.01 0.00 -0.02 0.02 50 1 -0.06 0.18 -0.24 -0.00 -0.01 0.01 -0.00 -0.01 0.02 51 6 0.04 0.06 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 52 8 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 26 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 -0.00 0.01 0.04 -0.02 0.06 0.01 -0.02 0.01 55 6 -0.00 0.00 -0.01 0.02 -0.04 -0.02 0.01 0.02 -0.01 56 6 -0.00 -0.00 0.00 -0.02 0.03 -0.01 -0.00 -0.01 0.00 57 6 -0.00 0.00 -0.00 -0.04 0.05 -0.01 -0.01 0.02 -0.00 58 7 -0.00 -0.00 0.00 0.06 -0.06 0.04 -0.04 -0.04 0.02 59 6 -0.00 -0.00 0.01 -0.01 -0.10 0.05 0.03 0.01 0.01 60 6 0.00 0.00 0.00 0.06 0.04 0.02 0.01 0.01 -0.00 61 6 -0.00 -0.01 -0.00 -0.05 -0.05 -0.03 -0.05 -0.04 -0.00 62 6 0.01 0.00 -0.01 0.11 -0.00 -0.01 0.08 0.05 -0.00 63 6 -0.00 0.00 -0.00 -0.06 0.06 -0.11 -0.02 0.00 -0.02 64 6 -0.00 0.01 0.00 -0.02 0.09 0.05 -0.00 0.01 0.00 65 6 -0.00 -0.00 0.01 -0.03 -0.01 0.04 -0.00 -0.00 0.01 66 6 0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.00 -0.00 -0.01 67 8 -0.00 0.00 -0.00 -0.01 0.00 0.02 -0.00 0.00 0.00 68 8 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 69 7 0.00 -0.01 -0.02 -0.02 -0.04 -0.10 0.07 0.04 -0.06 70 6 -0.01 -0.01 -0.02 0.02 -0.03 -0.08 -0.15 -0.12 -0.02 71 6 0.01 0.00 0.00 0.04 -0.02 -0.00 0.09 0.06 -0.00 72 6 -0.00 -0.00 -0.00 -0.04 -0.02 -0.00 -0.04 -0.02 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0.00 -0.00 0.01 0.00 146 6 0.03 -0.03 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 147 8 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 148 6 0.01 -0.04 -0.04 -0.00 0.01 0.01 -0.00 0.00 0.00 149 1 -0.02 0.04 0.01 0.00 0.01 0.01 0.00 0.00 0.00 150 1 -0.02 -0.04 -0.08 0.00 0.01 0.01 0.00 0.00 0.00 151 1 -0.01 -0.06 -0.11 0.00 0.01 0.01 0.00 0.01 0.01 152 7 0.04 -0.04 0.03 -0.01 0.02 0.00 -0.01 0.01 -0.00 153 1 -0.02 0.11 0.06 0.04 -0.16 -0.04 0.02 -0.09 -0.02 154 1 0.08 0.34 0.13 -0.03 -0.04 -0.05 -0.02 -0.03 -0.03 166 167 168 A A A Frequencies -- 714.8669 718.8730 720.1237 Red. masses -- 4.4120 3.2885 1.4733 Frc consts -- 1.3284 1.0013 0.4501 IR Inten -- 30.1891 53.9178 144.9720 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 5 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.01 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0.02 -0.05 -0.02 0.01 0.01 0.00 -0.00 117 1 -0.03 -0.02 0.08 0.02 -0.00 0.01 0.00 0.00 -0.01 118 1 0.11 -0.02 -0.04 0.06 0.04 0.01 -0.03 -0.01 0.00 119 1 -0.01 -0.14 0.01 -0.05 0.08 0.11 0.02 -0.01 -0.04 120 1 -0.14 -0.03 -0.03 -0.04 -0.03 -0.05 0.02 0.02 0.02 121 1 -0.01 0.20 -0.00 -0.00 0.12 -0.01 0.00 -0.05 0.00 122 1 -0.15 -0.10 0.10 0.09 0.19 -0.00 -0.02 -0.05 -0.01 123 1 0.03 0.08 -0.16 0.12 0.05 -0.00 -0.05 -0.03 0.02 124 1 -0.20 -0.15 0.06 -0.12 0.02 0.08 0.06 0.02 -0.03 125 1 0.09 0.18 -0.10 -0.01 -0.05 -0.00 0.00 -0.00 0.01 126 1 -0.10 0.06 -0.08 -0.05 0.03 -0.05 0.02 -0.03 0.02 127 1 0.03 -0.05 -0.02 -0.08 0.04 0.03 0.02 -0.00 -0.00 128 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 129 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 130 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 131 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 132 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 133 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 134 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 135 1 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.00 -0.00 0.00 136 1 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 137 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 138 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 139 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 140 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 141 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 142 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 143 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 144 1 0.01 -0.00 -0.00 0.02 -0.02 0.01 0.03 -0.03 0.01 145 1 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.00 146 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 147 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 148 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 149 1 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 150 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 151 1 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 152 7 0.01 -0.02 -0.01 0.02 -0.05 -0.03 0.02 -0.07 -0.04 153 1 -0.06 0.26 0.05 -0.14 0.61 0.13 -0.19 0.87 0.18 154 1 0.03 0.02 0.05 0.06 0.04 0.13 0.09 0.06 0.18 169 170 171 A A A Frequencies -- 725.3633 729.6703 730.3122 Red. masses -- 4.2420 3.7272 4.5664 Frc consts -- 1.3150 1.1692 1.4350 IR Inten -- 40.5379 7.7103 1.7168 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 2 1 0.00 -0.00 -0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.02 3 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 -0.02 0.00 -0.02 4 1 -0.00 -0.01 0.00 -0.02 0.23 -0.12 -0.02 0.17 -0.09 5 6 0.00 -0.00 0.00 -0.07 -0.03 -0.07 -0.06 -0.02 -0.05 6 1 0.00 0.00 0.01 -0.09 0.08 -0.18 -0.07 0.06 -0.14 7 1 -0.00 -0.00 0.00 0.03 0.01 -0.06 0.03 0.01 -0.04 8 6 0.00 -0.00 -0.00 0.16 -0.10 0.14 0.12 -0.07 0.11 9 7 0.00 -0.00 -0.00 -0.10 0.08 -0.09 -0.07 0.05 -0.06 10 6 0.00 0.00 -0.00 0.05 -0.01 0.04 0.03 0.00 0.02 11 1 0.01 -0.00 0.00 0.22 -0.10 0.18 0.12 -0.04 0.09 12 7 -0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 0.00 0.01 13 6 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 14 1 -0.00 -0.01 0.00 -0.37 0.23 -0.31 -0.27 0.16 -0.23 15 6 -0.01 0.01 -0.01 0.18 -0.07 0.11 0.13 -0.05 0.08 16 8 0.00 -0.00 0.00 -0.06 0.03 -0.02 -0.05 0.02 -0.02 17 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 0.00 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 24 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 29 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 32 1 0.02 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 34 16 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 35 6 -0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 36 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 37 7 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.13 0.00 0.05 -0.04 0.00 0.01 0.04 0.00 -0.01 39 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 40 1 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 43 1 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 44 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 45 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 47 1 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.04 48 7 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 49 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 50 1 -0.02 0.03 -0.04 -0.01 0.01 -0.02 0.01 -0.01 0.02 51 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 53 26 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 54 6 -0.04 0.08 0.09 -0.01 -0.01 0.01 -0.00 0.03 -0.02 55 6 0.05 -0.08 -0.06 -0.01 0.01 -0.01 0.02 -0.01 0.02 56 6 -0.04 0.02 0.00 0.02 0.01 0.03 -0.03 -0.01 -0.04 57 6 0.05 -0.04 -0.04 0.01 0.01 -0.03 -0.01 -0.03 0.04 58 7 -0.03 0.02 -0.04 -0.07 -0.02 0.00 0.11 0.02 -0.00 59 6 -0.02 -0.01 0.06 0.01 0.03 0.00 -0.02 -0.06 -0.01 60 6 0.04 -0.01 0.05 0.03 0.02 -0.01 -0.04 -0.03 0.01 61 6 -0.02 0.01 0.02 -0.05 -0.04 0.00 0.06 0.05 -0.01 62 6 -0.01 0.03 -0.08 0.06 0.08 -0.02 -0.09 -0.11 0.03 63 6 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.03 -0.03 64 6 0.03 -0.02 0.01 0.01 -0.04 -0.02 -0.00 0.05 0.03 65 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 66 6 -0.02 0.01 -0.01 -0.00 0.02 0.01 0.00 -0.03 -0.02 67 8 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 68 8 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 69 7 -0.02 -0.02 0.10 0.06 0.03 -0.00 -0.08 -0.04 0.02 70 6 0.16 0.03 0.02 -0.07 -0.05 0.01 0.09 0.06 -0.01 71 6 -0.07 -0.10 -0.02 0.04 0.04 -0.00 -0.05 -0.05 0.00 72 6 0.12 0.09 0.04 -0.03 -0.02 0.00 0.03 0.03 -0.00 73 6 -0.07 -0.02 0.08 -0.02 -0.03 0.01 0.03 0.05 -0.00 74 6 -0.05 0.01 -0.08 0.00 0.01 -0.01 -0.01 -0.01 0.00 75 6 -0.01 0.02 -0.01 0.01 0.01 -0.01 -0.00 -0.01 0.00 76 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.00 77 7 -0.05 0.03 -0.03 0.02 0.06 -0.01 -0.06 -0.12 0.02 78 6 -0.01 0.09 -0.02 -0.09 -0.05 0.03 0.18 0.12 -0.04 79 6 -0.04 0.01 -0.06 0.05 0.04 -0.00 -0.10 -0.07 -0.00 80 6 0.02 -0.05 -0.02 -0.05 -0.04 0.00 0.10 0.07 -0.01 81 6 0.02 -0.01 -0.05 -0.02 0.01 -0.02 0.04 -0.01 0.02 82 6 -0.00 -0.01 -0.01 0.02 -0.01 -0.01 -0.05 0.02 0.02 83 6 0.06 0.00 0.13 0.04 -0.00 0.01 -0.08 0.01 0.00 84 6 0.01 -0.02 0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 85 7 0.08 0.08 0.08 0.04 0.01 -0.01 -0.06 -0.02 0.03 86 6 -0.09 -0.11 0.08 -0.06 -0.05 -0.00 0.10 0.07 0.01 87 6 0.03 0.08 0.01 0.02 0.02 -0.00 -0.04 -0.03 0.00 88 6 -0.04 -0.01 -0.04 -0.00 0.01 -0.00 0.01 0.00 -0.00 89 6 -0.07 -0.00 0.04 -0.00 -0.01 -0.01 -0.01 0.03 0.01 90 6 -0.01 0.03 -0.04 0.01 0.00 0.01 -0.01 -0.00 -0.02 91 6 0.03 -0.02 -0.10 -0.01 0.01 0.01 0.02 -0.02 -0.02 92 6 -0.04 -0.00 -0.03 -0.01 0.01 -0.00 0.01 -0.01 -0.00 93 6 0.01 -0.03 0.04 0.01 -0.01 -0.00 -0.01 0.01 0.00 94 8 0.03 0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 95 8 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 96 1 -0.00 -0.06 -0.02 0.01 -0.02 0.05 -0.01 0.03 -0.09 97 1 -0.07 0.01 -0.20 -0.02 0.00 -0.02 0.03 -0.00 0.03 98 1 0.01 -0.07 0.04 -0.01 -0.01 0.01 0.02 0.01 -0.01 99 1 0.08 -0.06 0.02 0.04 -0.09 -0.04 -0.07 0.17 0.09 100 1 0.08 -0.08 0.00 -0.05 0.02 0.03 0.12 -0.05 -0.07 101 1 -0.06 0.08 0.11 -0.00 -0.05 -0.01 0.00 0.10 0.03 102 1 0.04 0.03 0.05 -0.04 0.01 -0.06 0.05 -0.00 0.06 103 1 -0.05 0.12 -0.22 0.01 -0.04 0.06 -0.01 0.05 -0.09 104 1 0.01 0.09 -0.06 -0.03 -0.01 -0.03 0.04 0.02 0.03 105 1 0.05 -0.05 0.02 0.02 0.02 -0.02 -0.02 -0.03 0.03 106 1 0.03 -0.03 -0.02 0.08 -0.05 0.09 -0.11 0.06 -0.13 107 1 -0.02 0.02 -0.08 0.02 0.03 -0.01 -0.03 -0.04 0.01 108 1 0.04 0.11 0.04 -0.01 -0.01 -0.00 0.02 0.02 0.01 109 1 -0.11 -0.10 0.04 -0.00 0.01 -0.01 -0.01 -0.03 0.01 110 1 -0.00 0.12 -0.08 -0.02 -0.00 -0.01 0.05 0.02 0.01 111 1 -0.01 0.04 -0.08 -0.00 0.07 -0.02 0.01 -0.13 0.03 112 1 -0.07 -0.23 -0.04 -0.03 -0.04 0.00 0.06 0.07 -0.00 113 1 -0.04 -0.09 -0.07 -0.01 0.00 0.01 0.00 -0.01 -0.01 114 1 0.00 -0.06 -0.03 0.01 0.02 0.02 -0.01 -0.02 -0.02 115 1 0.06 -0.00 0.02 -0.02 -0.01 -0.00 0.01 0.00 -0.00 116 1 0.02 0.01 -0.00 0.05 0.03 -0.01 -0.07 -0.04 0.01 117 1 -0.03 0.00 0.00 -0.04 0.00 0.01 0.06 -0.00 -0.01 118 1 0.23 -0.01 -0.10 0.00 0.01 0.01 0.02 -0.02 -0.02 119 1 -0.02 -0.11 0.08 -0.02 0.00 0.02 0.02 -0.02 -0.03 120 1 0.02 -0.08 -0.06 0.01 -0.01 0.01 -0.02 0.01 -0.02 121 1 -0.01 0.06 -0.01 -0.00 -0.05 -0.01 0.01 0.09 0.01 122 1 0.21 -0.01 -0.10 0.06 0.02 -0.04 -0.06 -0.05 0.05 123 1 0.06 0.12 -0.02 0.14 0.09 0.05 -0.30 -0.20 -0.06 124 1 -0.07 -0.32 -0.11 -0.01 -0.01 -0.02 0.03 0.02 0.03 125 1 -0.00 0.12 0.09 0.02 -0.00 0.03 -0.03 0.04 -0.06 126 1 0.04 0.02 0.11 0.04 -0.01 0.01 -0.08 0.02 -0.01 127 1 -0.03 -0.03 -0.05 0.00 0.00 -0.01 0.01 -0.01 -0.01 128 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 129 8 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 130 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 131 1 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 132 1 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 0.01 0.01 133 1 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 0.02 0.02 134 7 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.03 0.01 -0.03 135 1 0.01 -0.01 0.01 -0.25 0.13 -0.11 -0.18 0.10 -0.08 136 1 -0.00 0.00 -0.01 0.20 -0.07 0.13 0.15 -0.05 0.10 137 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 138 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 139 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 140 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 141 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 142 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 143 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 144 1 0.02 -0.02 0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 145 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 146 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 147 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 148 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 149 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 150 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 151 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 152 7 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 153 1 -0.01 0.06 0.01 0.00 -0.01 -0.00 -0.00 0.02 0.00 154 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 172 173 174 A A A Frequencies -- 733.2436 734.2928 742.9211 Red. masses -- 4.6016 4.2497 5.0950 Frc consts -- 1.4576 1.3501 1.6569 IR Inten -- 10.0245 16.6402 14.3321 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 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0.02 0.02 -0.01 -0.03 -0.02 -0.14 -0.20 -0.24 178 179 180 A A A Frequencies -- 758.8396 760.1232 762.6515 Red. masses -- 5.7461 4.3869 3.8876 Frc consts -- 1.9495 1.4934 1.3323 IR Inten -- 5.6169 62.8655 1.8628 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.02 2 1 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.13 -0.07 0.09 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 0.06 0.01 4 1 0.00 0.01 0.00 -0.00 0.01 -0.00 0.08 0.20 0.02 5 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.05 0.27 0.00 6 1 0.00 0.01 0.00 -0.00 0.01 -0.01 0.06 0.30 0.02 7 1 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.02 0.38 -0.05 8 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.12 -0.02 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.09 0.06 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.04 -0.10 -0.02 11 1 -0.04 0.03 -0.04 -0.01 0.00 -0.00 -0.11 -0.01 -0.13 12 7 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.08 -0.03 13 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.07 14 1 0.02 -0.01 0.01 0.04 -0.03 0.04 0.26 -0.28 0.18 15 6 0.00 -0.01 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8 -0.01 -0.01 -0.03 0.01 0.02 0.03 0.00 0.00 0.00 53 26 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 54 6 -0.00 0.04 0.06 0.06 -0.05 0.14 -0.00 -0.01 0.01 55 6 0.02 0.02 -0.07 0.05 -0.03 -0.11 0.01 -0.02 -0.00 56 6 -0.02 -0.00 -0.00 -0.03 0.04 -0.07 -0.01 0.01 -0.02 57 6 -0.02 -0.01 0.03 -0.05 0.08 0.04 -0.01 0.01 0.01 58 7 0.08 0.11 -0.01 0.06 0.08 -0.02 -0.03 -0.01 -0.00 59 6 -0.18 -0.10 0.05 -0.06 -0.03 0.09 0.02 0.02 0.01 60 6 0.13 0.09 -0.02 0.01 0.02 -0.02 -0.01 -0.01 0.01 61 6 0.00 -0.05 -0.03 0.06 -0.04 -0.05 -0.00 0.00 0.00 62 6 -0.06 -0.06 -0.05 -0.06 -0.10 -0.09 0.02 0.01 -0.01 63 6 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 64 6 0.05 -0.02 0.01 -0.04 0.06 -0.00 -0.00 0.00 0.00 65 6 -0.01 -0.04 0.07 -0.03 0.00 0.01 0.00 0.00 -0.01 66 6 -0.05 0.03 -0.05 0.03 -0.02 0.01 0.00 -0.00 0.00 67 8 -0.03 -0.03 0.02 0.02 0.02 -0.01 0.00 0.00 -0.00 68 8 0.02 0.03 -0.04 -0.02 -0.00 0.01 -0.00 -0.00 0.00 69 7 0.02 0.01 0.04 0.04 0.03 0.07 -0.01 -0.00 0.01 70 6 -0.04 -0.03 0.04 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-0.01 -0.01 0.00 89 6 0.13 0.10 -0.02 0.04 -0.07 0.04 0.02 0.01 -0.00 90 6 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 91 6 0.01 0.01 -0.01 -0.04 0.04 -0.03 0.01 -0.00 0.00 92 6 0.04 0.02 0.01 -0.12 0.06 -0.06 0.02 -0.01 0.01 93 6 -0.05 0.00 0.03 0.10 -0.09 0.03 -0.02 0.01 0.00 94 8 -0.01 -0.00 -0.03 0.06 0.03 0.06 -0.01 -0.00 -0.01 95 8 0.02 0.00 -0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 96 1 0.01 -0.03 0.08 0.00 0.01 0.06 0.00 -0.00 0.00 97 1 -0.04 0.01 -0.02 -0.01 0.01 0.05 -0.00 -0.00 -0.01 98 1 -0.04 0.00 -0.03 -0.04 0.03 -0.04 0.00 -0.00 0.01 99 1 0.01 -0.05 -0.05 -0.04 0.03 -0.01 0.00 -0.01 -0.00 100 1 -0.04 0.02 -0.00 -0.01 0.02 -0.02 -0.00 0.00 0.00 101 1 0.06 -0.10 -0.08 0.05 -0.06 -0.07 -0.01 0.00 0.00 102 1 -0.03 0.01 -0.13 -0.01 0.01 -0.15 0.00 -0.00 0.01 103 1 0.02 -0.04 -0.00 0.03 -0.05 -0.04 -0.00 0.00 0.00 104 1 0.03 -0.06 0.05 0.08 -0.09 0.12 -0.01 0.01 -0.01 105 1 -0.02 0.03 -0.02 -0.06 0.04 -0.02 0.01 -0.00 0.00 106 1 0.02 -0.01 0.04 -0.06 0.04 -0.03 0.00 -0.00 -0.00 107 1 0.03 -0.00 0.05 0.03 -0.03 0.09 -0.00 0.01 -0.01 108 1 0.01 0.10 -0.00 -0.00 0.08 0.05 0.00 0.00 -0.00 109 1 0.03 0.02 0.02 -0.20 -0.00 0.01 0.02 -0.00 0.00 110 1 -0.06 -0.04 0.00 -0.01 -0.07 0.04 -0.00 0.01 -0.00 111 1 -0.00 0.19 -0.04 0.00 0.00 0.04 -0.00 0.00 -0.00 112 1 -0.08 -0.05 0.01 0.02 0.08 0.02 -0.00 -0.01 -0.00 113 1 0.02 0.06 0.05 0.05 0.10 0.06 -0.00 -0.01 -0.01 114 1 -0.02 0.03 0.01 -0.05 0.02 -0.03 0.00 -0.00 0.00 115 1 -0.09 -0.03 -0.06 -0.10 -0.02 -0.08 0.01 0.00 0.01 116 1 0.06 0.05 0.04 -0.08 -0.02 0.00 -0.01 -0.01 -0.00 117 1 -0.07 -0.03 0.14 0.02 -0.00 -0.01 0.01 0.00 -0.01 118 1 -0.01 0.02 -0.00 0.20 0.14 -0.01 -0.02 -0.01 -0.00 119 1 0.00 0.11 0.03 -0.10 -0.14 0.14 0.01 0.02 -0.01 120 1 -0.11 -0.05 0.00 -0.04 0.12 0.08 0.01 -0.00 -0.01 121 1 0.05 0.07 -0.02 -0.06 -0.04 0.05 -0.00 0.00 -0.00 122 1 -0.27 -0.24 0.04 -0.01 0.21 0.08 -0.02 0.02 0.02 123 1 -0.00 0.01 -0.00 -0.00 0.10 -0.12 -0.01 0.02 -0.04 124 1 0.09 0.00 -0.11 0.19 -0.04 -0.18 -0.00 -0.05 -0.01 125 1 0.02 0.03 0.10 0.15 -0.02 0.21 -0.03 -0.03 0.02 126 1 0.14 -0.04 0.00 -0.01 -0.03 -0.03 0.00 0.00 0.00 127 1 0.04 -0.01 0.02 0.04 -0.02 0.05 -0.00 0.00 -0.01 128 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 129 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 130 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 131 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.05 -0.04 132 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 133 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 -0.05 134 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.12 -0.04 0.06 135 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.08 0.14 -0.05 136 1 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.18 -0.03 0.37 137 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 138 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 139 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 140 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 141 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 142 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 143 7 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 144 1 -0.03 0.02 -0.00 0.07 -0.06 0.01 0.01 -0.01 0.00 145 1 0.01 -0.01 -0.00 -0.02 0.02 0.00 -0.00 0.00 0.00 146 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 147 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 149 1 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 150 1 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 151 1 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 152 7 0.04 0.01 0.03 -0.04 -0.00 -0.04 -0.00 -0.00 -0.00 153 1 -0.01 -0.04 0.01 0.02 0.04 -0.01 0.00 0.01 -0.00 154 1 0.06 0.08 0.11 -0.08 -0.11 -0.13 -0.01 -0.01 -0.02 181 182 183 A A A Frequencies -- 767.9555 774.3237 776.6601 Red. masses -- 5.6056 2.0469 3.5529 Frc consts -- 1.9478 0.7231 1.2627 IR Inten -- 52.0472 75.0510 20.9079 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 1 -0.05 -0.03 0.03 -0.00 0.00 0.00 0.02 0.01 -0.01 3 6 0.02 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.02 0.03 0.02 0.00 -0.00 0.00 0.01 -0.00 0.01 5 6 0.02 0.06 0.01 0.00 0.00 0.00 0.01 0.02 0.00 6 1 0.02 0.05 0.01 0.00 0.00 0.00 0.01 0.01 0.02 7 1 0.01 0.08 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 8 6 -0.02 0.03 -0.02 -0.00 0.00 -0.00 -0.02 0.02 -0.01 9 7 0.00 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.01 0.01 10 6 -0.02 -0.02 -0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.02 11 1 -0.02 -0.01 -0.02 0.01 -0.01 0.01 0.07 -0.03 0.05 12 7 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 0.02 -0.02 -0.01 0.00 -0.00 0.00 0.03 -0.02 0.02 14 1 -0.03 -0.01 -0.04 -0.01 0.01 -0.01 -0.15 0.09 -0.14 15 6 0.02 -0.04 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 16 8 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 7 0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.01 18 1 0.00 -0.00 0.00 0.02 -0.02 -0.03 -0.01 0.01 0.02 19 6 -0.00 -0.00 0.00 -0.04 -0.01 -0.00 0.02 0.01 0.00 20 1 -0.01 -0.00 -0.01 -0.03 -0.04 -0.06 0.01 0.02 0.03 21 6 -0.02 -0.01 -0.01 -0.16 -0.06 -0.09 0.07 0.03 0.04 22 1 -0.02 -0.01 -0.02 -0.13 -0.10 -0.17 0.05 0.05 0.08 23 1 -0.03 -0.00 -0.02 -0.17 0.06 -0.13 0.07 -0.04 0.06 24 16 0.00 0.00 0.01 0.04 0.03 0.03 -0.02 -0.01 -0.01 25 6 0.02 -0.01 0.00 0.11 -0.06 0.04 -0.05 0.03 -0.02 26 8 -0.00 -0.00 0.00 -0.03 -0.01 0.02 0.01 0.00 -0.01 27 7 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 28 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 29 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 30 1 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 31 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 32 1 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 33 1 0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.03 -0.00 -0.00 34 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.02 0.01 0.01 36 8 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 37 7 0.00 -0.01 -0.00 0.02 0.01 -0.00 -0.01 -0.02 0.00 38 1 0.03 -0.01 -0.01 -0.08 0.02 0.02 0.11 -0.03 -0.03 39 6 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 40 1 0.01 -0.01 0.02 0.04 0.03 0.00 -0.02 -0.05 0.03 41 6 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.03 -0.01 0.02 42 1 -0.01 -0.02 0.02 -0.04 -0.04 0.04 -0.01 -0.01 0.02 43 1 0.01 -0.00 -0.02 -0.00 0.00 -0.06 -0.00 -0.01 0.01 44 6 -0.02 0.02 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.02 45 7 0.01 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 0.02 46 6 -0.00 0.02 -0.02 -0.00 0.01 -0.02 -0.00 0.02 -0.03 47 1 0.03 -0.06 0.06 0.04 -0.05 0.05 0.04 -0.07 0.07 48 7 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 49 6 0.01 -0.04 0.04 0.01 -0.03 0.03 0.03 -0.04 0.03 50 1 -0.13 0.15 -0.20 -0.12 0.15 -0.20 -0.11 0.18 -0.23 51 6 0.01 0.00 -0.00 0.00 -0.06 0.01 0.01 0.06 -0.02 52 8 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 53 26 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 54 6 -0.01 0.10 -0.10 -0.01 -0.01 0.01 -0.05 -0.02 0.01 55 6 -0.05 0.12 0.04 -0.01 0.00 -0.01 -0.05 0.04 -0.02 56 6 0.06 -0.05 0.12 -0.00 -0.01 0.01 0.02 -0.02 0.07 57 6 0.09 -0.08 -0.06 -0.00 -0.00 -0.01 0.01 -0.05 -0.06 58 7 0.18 0.09 0.01 -0.01 -0.03 0.00 -0.00 -0.10 0.01 59 6 -0.15 -0.14 -0.06 0.03 0.01 0.00 0.10 0.03 -0.02 60 6 0.06 0.06 -0.04 -0.01 -0.01 -0.00 -0.04 -0.02 -0.02 61 6 0.03 0.00 -0.01 0.00 -0.01 -0.00 0.02 -0.02 -0.01 62 6 -0.12 -0.09 0.07 0.02 0.00 -0.00 0.05 0.00 0.01 63 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.02 64 6 0.04 -0.01 0.01 -0.02 0.02 -0.00 -0.07 0.05 -0.00 65 6 0.00 -0.03 0.06 -0.01 0.01 -0.01 -0.03 0.03 -0.04 66 6 -0.05 0.02 -0.04 0.02 -0.01 0.01 0.06 -0.03 0.04 67 8 -0.03 -0.02 0.02 0.01 0.01 -0.01 0.04 0.03 -0.02 68 8 0.02 0.03 -0.03 -0.01 -0.01 0.01 -0.03 -0.02 0.03 69 7 0.04 0.02 -0.07 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 70 6 -0.10 0.02 -0.01 0.00 0.01 0.00 -0.01 0.05 0.01 71 6 -0.01 0.04 0.02 -0.01 0.01 0.01 -0.03 0.04 0.03 72 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.02 73 6 0.03 -0.08 0.00 0.01 -0.00 -0.00 0.04 -0.03 -0.01 74 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 75 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.03 -0.03 -0.01 76 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 77 7 -0.02 0.09 -0.02 -0.00 -0.00 0.00 -0.03 0.02 -0.00 78 6 -0.03 0.01 0.09 0.00 0.00 0.00 -0.00 0.01 0.05 79 6 0.00 -0.02 0.03 0.00 -0.00 0.00 0.01 -0.01 0.02 80 6 0.04 0.03 -0.01 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 81 6 -0.06 -0.04 -0.07 0.01 0.00 -0.00 0.03 0.01 -0.05 82 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 83 6 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 84 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 85 7 0.08 0.08 0.05 -0.02 -0.01 0.01 -0.07 -0.02 0.08 86 6 0.01 -0.10 0.02 0.01 0.01 -0.00 0.05 -0.01 0.01 87 6 0.00 -0.03 -0.02 0.00 0.00 -0.00 0.03 0.00 -0.01 88 6 0.08 0.08 -0.01 -0.02 -0.02 0.00 -0.08 -0.07 0.01 89 6 -0.18 -0.06 0.01 0.03 0.03 0.01 0.09 0.12 0.04 90 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.03 91 6 -0.04 0.02 0.01 0.00 0.00 -0.02 -0.00 0.02 -0.09 92 6 -0.10 0.04 -0.03 -0.01 0.01 -0.01 -0.07 0.05 -0.06 93 6 0.09 -0.04 -0.02 0.01 -0.02 0.02 0.05 -0.09 0.07 94 8 0.04 0.01 0.05 0.01 0.01 0.01 0.06 0.03 0.04 95 8 -0.03 -0.01 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 -0.04 96 1 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 97 1 0.01 -0.00 0.03 -0.01 0.00 -0.01 -0.02 0.01 -0.04 98 1 -0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.02 0.01 -0.04 99 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 100 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.01 101 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.02 102 1 -0.01 0.01 -0.06 0.00 0.00 -0.02 0.00 0.01 -0.08 103 1 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.04 104 1 0.01 -0.03 0.03 0.01 -0.01 0.02 0.05 -0.05 0.07 105 1 -0.02 0.00 0.02 -0.02 0.02 -0.02 -0.06 0.06 -0.05 106 1 -0.04 0.03 -0.00 -0.01 0.01 -0.00 -0.03 0.04 -0.01 107 1 0.02 -0.04 0.08 0.00 0.00 0.01 0.01 -0.00 0.04 108 1 -0.03 -0.03 0.02 0.01 0.05 0.02 0.06 0.19 0.07 109 1 -0.11 0.03 -0.02 -0.04 -0.02 0.01 -0.21 -0.07 0.05 110 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 111 1 0.00 -0.04 0.02 0.00 -0.00 0.00 0.00 0.00 0.01 112 1 0.02 0.04 0.01 0.00 0.01 -0.00 0.01 0.04 0.00 113 1 0.00 0.03 0.02 0.01 0.01 0.01 0.02 0.05 0.04 114 1 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.02 0.03 0.00 115 1 -0.05 -0.02 -0.03 -0.01 -0.00 -0.01 -0.08 -0.03 -0.06 116 1 0.04 0.03 0.04 -0.04 -0.01 -0.01 -0.12 -0.04 -0.03 117 1 -0.03 -0.02 0.10 0.01 0.01 -0.03 0.03 0.02 -0.09 118 1 0.06 0.07 0.02 0.06 0.03 -0.02 0.27 0.13 -0.06 119 1 -0.05 -0.12 0.03 -0.02 -0.02 0.04 -0.07 -0.10 0.16 120 1 -0.08 -0.04 -0.01 0.01 0.04 0.02 0.02 0.12 0.06 121 1 0.06 0.07 -0.02 -0.03 -0.02 0.02 -0.09 -0.05 0.05 122 1 0.19 -0.13 -0.13 0.00 -0.00 -0.01 0.04 -0.09 -0.09 123 1 0.13 -0.07 0.22 0.02 0.00 0.01 0.04 -0.06 0.14 124 1 0.03 0.30 0.08 -0.02 -0.00 -0.01 -0.09 0.05 0.01 125 1 0.14 0.27 -0.17 -0.04 -0.03 0.01 -0.17 -0.08 -0.02 126 1 -0.01 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.02 127 1 0.02 -0.01 0.02 0.00 -0.00 0.01 0.03 -0.00 0.03 128 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 129 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 130 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 131 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 132 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 133 1 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 134 7 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 135 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 136 1 -0.05 -0.00 0.08 -0.00 0.00 0.00 -0.02 0.00 0.02 137 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 138 8 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 139 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 140 1 0.00 -0.00 -0.00 0.01 0.00 -0.04 -0.00 -0.00 0.02 141 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.01 142 1 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.01 143 7 0.01 0.00 -0.00 0.05 0.03 -0.00 -0.02 -0.02 0.00 144 1 -0.06 0.07 -0.02 -0.51 0.59 -0.16 0.20 -0.24 0.07 145 1 0.01 -0.02 -0.00 0.09 -0.16 -0.02 -0.03 0.06 0.01 146 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 147 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 148 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 149 1 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 150 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 151 1 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 152 7 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.02 153 1 -0.01 -0.02 -0.00 -0.01 0.08 0.01 -0.01 -0.08 -0.01 154 1 0.01 0.01 0.02 -0.00 -0.05 0.01 0.03 0.07 0.05 184 185 186 A A A Frequencies -- 780.5901 784.8332 789.3160 Red. masses -- 1.6840 1.6111 5.2061 Frc consts -- 0.6046 0.5847 1.9110 IR Inten -- 11.6460 12.8099 237.7783 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 2 1 0.00 0.00 -0.00 -0.05 -0.03 0.02 0.04 0.02 -0.02 3 6 0.01 0.00 0.00 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 4 1 0.01 -0.00 0.01 -0.04 0.02 -0.04 0.00 0.00 -0.01 5 6 0.00 0.01 0.00 -0.02 -0.04 -0.00 0.00 0.01 -0.00 6 1 0.00 -0.00 0.01 -0.03 0.00 -0.06 0.00 0.01 0.00 7 1 -0.00 0.00 -0.00 0.02 -0.04 0.01 -0.00 0.01 -0.01 8 6 -0.01 0.01 -0.01 0.06 -0.04 0.05 0.01 -0.00 0.01 9 7 0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.00 -0.00 -0.00 10 6 -0.01 0.00 -0.01 0.06 -0.02 0.05 0.00 -0.00 -0.01 11 1 0.02 -0.01 0.02 -0.18 0.10 -0.14 0.00 -0.00 -0.01 12 7 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.01 0.01 13 6 0.02 -0.01 0.01 -0.12 0.07 -0.09 -0.01 0.00 -0.01 14 1 -0.09 0.05 -0.08 0.64 -0.36 0.56 0.03 -0.03 0.03 15 6 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.00 -0.00 0.00 16 8 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 17 7 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 1 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 21 6 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.02 0.01 0.01 22 1 -0.01 -0.03 -0.04 0.00 -0.00 0.00 0.02 0.02 0.03 23 1 -0.02 0.04 -0.01 0.00 0.00 0.00 0.02 -0.02 0.02 24 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.01 26 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 27 7 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 28 1 -0.01 0.02 -0.02 -0.00 0.00 -0.00 0.01 0.00 0.01 29 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 30 1 0.01 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 0.01 31 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.04 0.01 32 1 0.01 -0.02 -0.02 0.00 0.00 -0.00 -0.01 -0.04 0.01 33 1 -0.04 0.02 0.00 -0.00 0.00 -0.00 -0.02 -0.04 0.01 34 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 35 6 0.03 -0.01 -0.02 0.00 -0.00 0.00 0.03 0.00 -0.02 36 8 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 37 7 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 38 1 -0.19 0.04 0.06 -0.01 0.00 0.00 0.02 0.03 -0.02 39 6 0.01 0.02 -0.03 0.00 0.00 -0.00 0.00 0.01 0.00 40 1 0.01 0.06 -0.06 -0.00 0.00 -0.00 0.05 0.03 -0.00 41 6 0.03 -0.00 -0.02 0.00 -0.00 -0.00 -0.02 0.01 0.01 42 1 0.01 0.04 -0.05 0.00 0.00 -0.00 -0.03 -0.03 0.03 43 1 -0.02 0.01 0.03 -0.00 0.00 0.00 -0.03 -0.00 -0.04 44 6 0.04 -0.04 0.04 0.00 -0.00 0.00 -0.01 0.00 0.00 45 7 -0.02 0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.00 -0.00 46 6 0.01 -0.04 0.06 0.00 -0.00 0.00 0.01 -0.00 -0.01 47 1 -0.09 0.14 -0.16 -0.01 0.01 -0.02 0.02 -0.03 0.02 48 7 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 49 6 -0.05 0.09 -0.10 -0.00 0.01 -0.01 -0.01 -0.01 0.00 50 1 0.36 -0.49 0.62 0.02 -0.03 0.04 -0.01 0.00 -0.01 51 6 -0.02 -0.05 0.02 -0.00 0.00 0.00 0.01 -0.09 0.01 52 8 0.00 0.02 0.03 -0.00 -0.00 0.00 -0.00 0.02 0.01 53 26 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 54 6 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.07 -0.05 -0.06 55 6 -0.02 0.02 0.01 -0.01 0.01 0.01 0.04 -0.00 0.09 56 6 0.01 -0.01 0.03 0.00 -0.00 0.02 -0.02 0.02 -0.00 57 6 0.02 -0.03 -0.02 0.01 -0.02 -0.01 -0.04 0.03 -0.04 58 7 0.01 -0.02 0.00 0.00 -0.01 -0.00 0.06 0.09 -0.03 59 6 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.12 -0.14 -0.01 60 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.15 0.14 -0.02 61 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.00 0.03 62 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.05 -0.00 0.05 63 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 64 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.12 -0.09 -0.09 65 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.07 0.04 -0.18 66 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.11 0.05 0.20 67 8 0.01 0.00 -0.00 0.00 0.00 -0.00 0.12 0.05 -0.07 68 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.06 -0.10 0.09 69 7 0.01 -0.00 -0.02 -0.00 -0.01 -0.01 0.01 0.01 -0.03 70 6 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.03 -0.03 71 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.03 -0.03 -0.03 72 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 73 6 0.01 -0.02 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 74 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 75 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.04 0.03 0.01 76 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 77 7 -0.02 0.01 -0.00 -0.01 0.01 -0.00 0.03 -0.03 0.02 78 6 0.00 0.01 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.01 79 6 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.01 0.01 -0.02 80 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.03 -0.01 81 6 0.00 0.00 -0.02 -0.00 0.00 -0.02 0.02 -0.03 0.01 82 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.01 83 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.01 84 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 85 7 -0.01 0.00 0.02 -0.01 -0.00 0.02 -0.01 0.03 0.07 86 6 0.02 -0.02 0.00 0.02 -0.01 0.00 -0.02 0.03 0.03 87 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.02 0.01 88 6 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.02 89 6 0.00 0.03 0.01 0.00 0.02 0.00 0.01 0.01 0.05 90 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.02 -0.04 91 6 -0.01 0.01 -0.02 -0.00 0.01 -0.01 0.06 -0.04 -0.05 92 6 -0.02 0.02 -0.01 -0.02 0.01 -0.01 0.03 -0.03 -0.01 93 6 0.02 -0.03 0.01 0.01 -0.02 0.01 -0.04 0.03 0.02 94 8 0.02 0.01 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 95 8 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 0.02 0.01 96 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.06 97 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 -0.09 98 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 99 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 100 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 101 1 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.04 0.05 0.05 102 1 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.11 103 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.06 104 1 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.05 0.05 -0.07 105 1 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.06 -0.02 0.01 106 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.08 -0.06 0.08 107 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 -0.08 108 1 0.01 0.04 0.02 0.01 0.03 0.01 0.06 0.06 0.03 109 1 -0.05 -0.01 0.01 -0.04 -0.00 0.01 -0.04 -0.07 0.04 110 1 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.04 -0.02 111 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 112 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 113 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.02 -0.05 -0.04 114 1 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.02 -0.00 115 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.08 0.03 0.06 116 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.06 0.15 -0.20 117 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.28 0.07 -0.10 118 1 0.06 0.04 -0.01 0.04 0.03 -0.00 0.03 -0.03 -0.04 119 1 -0.02 -0.03 0.04 -0.02 -0.02 0.03 0.06 -0.03 -0.06 120 1 0.00 0.02 0.01 0.00 0.00 0.00 0.08 0.12 0.14 121 1 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.35 -0.30 0.10 122 1 0.03 -0.05 -0.03 0.02 -0.04 -0.03 0.01 0.10 -0.03 123 1 0.03 -0.02 0.06 0.02 -0.00 0.04 -0.02 0.03 -0.02 124 1 -0.02 0.04 0.02 -0.02 0.02 0.02 0.00 0.00 0.10 125 1 -0.04 0.01 -0.03 -0.03 0.00 -0.02 0.15 0.04 -0.11 126 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.04 0.03 -0.02 127 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.01 -0.01 128 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 129 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 130 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 131 1 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.00 0.00 132 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 133 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 134 7 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 -0.00 0.00 135 1 0.01 -0.00 0.00 -0.03 0.00 -0.02 0.00 -0.00 0.00 136 1 -0.01 0.00 0.01 0.06 -0.00 -0.04 -0.00 0.00 -0.00 137 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 138 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 139 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 140 1 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 141 1 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 142 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 143 7 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 144 1 -0.03 0.05 -0.02 0.01 -0.01 0.00 0.01 -0.03 0.01 145 1 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 146 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 147 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 148 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 149 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 150 1 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 151 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 152 7 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 153 1 0.02 0.07 0.01 0.00 -0.00 -0.00 0.01 0.05 0.01 154 1 -0.04 -0.06 -0.06 -0.00 0.00 -0.00 -0.01 -0.08 -0.01 187 188 189 A A A Frequencies -- 790.9526 799.1728 802.9168 Red. masses -- 5.1560 4.5344 4.4044 Frc consts -- 1.9005 1.7063 1.6729 IR Inten -- 36.0813 37.4093 27.9512 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 1 0.01 0.01 -0.01 -0.03 -0.02 0.02 0.01 0.01 -0.01 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 7 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 11 1 0.00 -0.00 0.00 0.03 -0.02 0.02 0.03 -0.01 0.02 12 7 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 13 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.05 0.03 -0.04 -0.05 0.03 -0.05 15 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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0.03 5 6 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.02 0.02 -0.07 6 1 -0.00 -0.01 -0.02 0.01 0.02 0.04 0.05 0.09 0.18 7 1 0.02 -0.01 0.02 -0.04 0.03 -0.04 -0.21 0.10 -0.16 8 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.01 0.02 9 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 10 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 11 1 -0.01 0.00 -0.01 0.02 -0.00 0.01 0.01 0.02 -0.01 12 7 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.01 13 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 14 1 -0.01 0.01 -0.01 0.01 -0.02 0.02 0.02 -0.07 0.05 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 17 7 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 18 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 19 6 0.01 0.02 0.02 0.01 0.02 0.01 -0.00 -0.00 -0.00 20 1 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 21 6 -0.08 -0.04 -0.05 -0.07 -0.03 -0.05 0.00 0.00 0.00 22 1 -0.11 -0.05 -0.10 -0.10 -0.05 -0.10 0.00 0.00 0.00 23 1 -0.09 0.02 -0.07 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-0.02 0.02 139 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.03 140 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.11 141 1 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.10 0.06 0.13 142 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.03 143 7 -0.02 0.02 -0.00 0.00 0.00 0.00 0.03 0.03 -0.00 144 1 0.29 -0.22 0.03 0.02 -0.01 -0.00 0.18 -0.03 -0.04 145 1 -0.10 0.09 -0.01 -0.00 -0.00 -0.00 -0.04 -0.00 -0.03 146 6 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 147 8 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 148 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 149 1 -0.02 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 150 1 -0.03 0.05 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 151 1 -0.02 -0.04 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 152 7 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 153 1 -0.03 0.19 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 154 1 -0.02 -0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 196 197 198 A A A Frequencies -- 840.5245 842.2825 844.8718 Red. masses -- 1.4701 1.5329 1.5234 Frc consts -- 0.6119 0.6407 0.6407 IR Inten -- 6.6095 22.3349 4.9286 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 2 1 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 1 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 -0.01 0.01 -0.03 0.00 0.00 0.01 0.00 -0.00 0.01 7 1 0.03 0.01 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 8 6 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 7 0.03 -0.01 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 10 6 -0.12 0.06 -0.11 0.01 -0.01 0.01 0.02 -0.01 0.02 11 1 0.64 -0.35 0.54 -0.08 0.04 -0.07 -0.14 0.08 -0.12 12 7 0.04 -0.02 0.04 -0.00 0.00 -0.00 -0.01 0.00 -0.01 13 6 -0.04 0.02 -0.03 0.00 -0.00 0.00 0.01 -0.00 0.01 14 1 0.20 -0.12 0.17 -0.02 0.01 -0.02 -0.04 0.02 -0.03 15 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 7 0.00 -0.00 0.01 0.00 -0.01 0.04 0.00 -0.00 0.00 18 1 -0.01 -0.01 0.01 -0.03 -0.04 0.06 -0.00 -0.00 0.01 19 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.00 -0.05 0.04 0.01 -0.01 0.01 0.00 21 6 0.01 -0.00 -0.01 0.02 -0.01 -0.05 0.00 -0.00 -0.01 22 1 -0.02 0.02 0.02 -0.07 0.08 0.08 -0.01 0.01 0.01 23 1 0.00 -0.05 -0.01 0.00 -0.17 -0.02 0.00 -0.02 -0.00 24 16 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 26 8 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 27 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 32 1 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.01 0.00 -0.01 33 1 -0.00 0.00 -0.00 -0.03 0.02 -0.00 0.00 0.01 -0.00 34 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 36 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 7 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 38 1 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 39 6 0.00 0.00 -0.00 0.01 -0.00 -0.02 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.00 0.01 -0.01 41 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 42 1 -0.00 0.01 -0.00 0.00 0.03 -0.03 0.00 0.01 -0.01 43 1 -0.00 0.00 0.01 -0.01 0.00 0.04 -0.00 0.00 0.01 44 6 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 45 7 0.00 -0.00 0.00 0.01 -0.02 0.03 0.00 -0.00 0.01 46 6 -0.01 0.01 -0.02 -0.06 0.09 -0.12 -0.02 0.02 -0.03 47 1 0.04 -0.07 0.08 0.31 -0.51 0.61 0.08 -0.13 0.16 48 7 0.00 -0.01 0.01 0.02 -0.03 0.05 0.00 -0.01 0.01 49 6 -0.00 0.01 -0.01 -0.02 0.03 -0.04 -0.00 0.01 -0.01 50 1 0.02 -0.03 0.03 0.11 -0.15 0.19 0.03 -0.04 0.05 51 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 52 8 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 53 26 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 54 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 55 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 56 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 57 6 -0.03 -0.01 -0.00 0.03 0.03 -0.01 -0.13 -0.10 0.02 58 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 60 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 61 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 62 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 63 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 65 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 66 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 67 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 69 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 70 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 71 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 72 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 73 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 76 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 77 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 78 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 79 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 80 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.04 -0.03 0.00 81 6 0.01 0.01 0.00 -0.02 -0.01 0.00 0.05 0.04 -0.01 82 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 83 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 84 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 85 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 86 6 0.00 0.01 -0.00 -0.02 -0.01 -0.00 0.06 0.04 -0.01 87 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.03 -0.02 0.00 88 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.00 89 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 90 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 91 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 92 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 93 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 94 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 95 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 96 1 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.04 -0.07 97 1 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.04 -0.01 0.05 98 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.03 0.03 0.00 99 1 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 100 1 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 0.01 101 1 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 102 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 103 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 104 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 105 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 106 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 107 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 108 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 109 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 110 1 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 111 1 0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 0.05 -0.01 112 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 113 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 114 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 115 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 116 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 117 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 118 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 119 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 120 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 121 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 122 1 0.12 0.11 -0.02 -0.20 -0.15 0.02 0.71 0.57 -0.08 123 1 -0.01 -0.02 0.01 0.02 0.01 0.00 -0.03 -0.03 0.00 124 1 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 125 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 126 1 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.03 0.00 127 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 128 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 129 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 130 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 131 1 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 132 1 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 133 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 134 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 135 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 136 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 137 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 138 8 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 139 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 140 1 -0.00 -0.00 0.01 -0.00 -0.01 0.03 -0.00 -0.00 0.00 141 1 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 -0.00 -0.00 142 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 143 7 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 144 1 -0.01 0.00 0.00 -0.04 0.00 0.01 -0.00 -0.00 0.00 145 1 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 146 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 147 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 148 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 149 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 150 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 151 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 152 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 153 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 154 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 199 200 201 A A A Frequencies -- 861.1324 870.7553 880.2427 Red. masses -- 1.7775 1.4394 1.9092 Frc consts -- 0.7766 0.6430 0.8716 IR Inten -- 3.9326 4.7218 86.8343 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.07 -0.06 2 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.51 0.17 -0.30 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.08 0.03 4 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.13 -0.01 -0.21 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.06 0.16 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.33 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.43 0.12 0.26 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.04 -0.02 9 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.03 -0.03 10 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 11 1 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.10 -0.01 -0.04 12 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.00 -0.02 14 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.06 -0.05 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.06 0.00 0.04 16 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.02 17 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 24 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 27 7 -0.07 -0.09 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 -0.06 -0.08 -0.11 0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.02 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.21 0.07 -0.22 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.02 0.17 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.20 -0.41 -0.29 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 -0.58 0.33 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 16 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 35 6 0.02 0.05 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 36 8 0.01 0.00 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 7 -0.02 0.02 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 -0.06 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 39 6 0.00 -0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 0.00 -0.03 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.01 41 6 0.02 -0.03 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 43 1 0.04 -0.02 0.09 -0.00 0.00 -0.00 0.00 -0.00 0.02 44 6 -0.01 0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 45 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 47 1 -0.02 0.03 -0.04 -0.00 0.00 -0.00 0.00 -0.01 0.00 48 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 6 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 50 1 -0.01 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 51 6 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 52 8 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 53 26 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 55 6 -0.00 0.00 -0.00 -0.13 -0.11 0.01 -0.00 -0.00 0.00 56 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 57 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58 7 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 59 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 60 6 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 61 6 0.00 -0.00 -0.00 -0.02 -0.02 0.00 -0.00 0.00 0.00 62 6 -0.00 0.00 0.00 0.05 0.04 -0.01 0.00 0.00 0.00 63 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 64 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 65 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 66 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 67 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 68 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 69 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 70 6 -0.00 0.00 0.00 0.05 0.04 -0.01 0.00 0.00 -0.00 71 6 0.00 -0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 72 6 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 73 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 74 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 75 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 76 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 77 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 78 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 79 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 80 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 81 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 82 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 83 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 84 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 85 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 86 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 87 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 88 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 89 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 90 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 91 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 92 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 93 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 94 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 95 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 96 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 97 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 98 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 99 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 100 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 101 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 102 1 -0.00 0.00 -0.00 0.03 -0.00 0.02 0.00 -0.00 0.00 103 1 -0.00 0.00 -0.00 -0.01 0.04 -0.06 0.00 -0.00 -0.00 104 1 -0.00 0.00 -0.00 0.03 0.02 0.03 0.00 -0.00 0.00 105 1 -0.00 0.00 -0.00 0.00 0.03 -0.03 0.00 -0.00 0.00 106 1 -0.00 0.00 0.00 0.06 -0.03 0.06 0.00 -0.00 0.00 107 1 0.00 -0.00 0.00 0.01 0.04 -0.02 -0.00 0.00 -0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 109 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 110 1 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 111 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 112 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 113 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 114 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 115 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 116 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 117 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 118 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 119 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 120 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 121 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 122 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 123 1 0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 124 1 0.00 0.00 0.00 0.74 0.62 -0.06 0.01 0.01 0.00 125 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 126 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 127 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 128 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 129 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 130 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.05 0.04 131 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.10 0.17 132 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.02 0.07 133 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.06 -0.05 134 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.04 -0.04 135 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 136 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.10 0.01 -0.12 137 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 138 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 139 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 140 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 141 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 142 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 143 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 144 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 145 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 146 6 0.03 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 147 8 0.04 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 148 6 0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 149 1 -0.05 0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 150 1 -0.05 0.09 0.10 0.00 0.00 0.00 0.00 -0.00 -0.00 151 1 -0.03 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 152 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 153 1 0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 154 1 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 202 203 204 A A A Frequencies -- 880.8340 908.2849 920.7579 Red. masses -- 2.2852 2.8097 3.4771 Frc consts -- 1.0446 1.3657 1.7368 IR Inten -- 4.2775 40.4046 16.0832 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 1 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 -0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.01 0.04 19 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.15 0.14 0.06 20 1 0.01 0.01 0.01 -0.00 0.00 0.00 0.29 0.15 0.17 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.03 0.03 22 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.12 -0.14 -0.24 23 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.22 -0.00 24 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.04 26 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.03 -0.03 27 7 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.00 28 1 -0.02 -0.02 -0.04 -0.00 0.00 -0.00 0.01 0.01 -0.01 29 6 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.05 0.03 30 1 -0.00 -0.05 -0.01 0.00 0.00 -0.00 -0.02 -0.09 0.06 31 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 32 1 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.09 0.02 33 1 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.07 -0.04 0.01 34 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 0.02 0.05 0.02 -0.00 0.00 -0.00 0.01 0.01 -0.00 36 8 0.04 0.03 0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.01 37 7 -0.04 -0.14 -0.09 0.00 0.00 -0.00 -0.05 0.02 -0.02 38 1 -0.22 -0.21 0.03 0.00 0.00 -0.00 -0.10 -0.01 0.03 39 6 -0.03 0.03 0.04 -0.00 0.00 0.00 0.20 -0.02 -0.18 40 1 0.11 -0.22 0.21 -0.01 0.00 -0.00 0.40 0.01 -0.17 41 6 -0.02 0.20 -0.01 -0.00 -0.00 0.00 -0.01 0.02 0.10 42 1 -0.03 -0.37 0.34 -0.00 0.00 -0.00 -0.20 -0.11 0.15 43 1 -0.02 0.04 -0.63 -0.00 -0.00 0.01 0.01 -0.03 -0.10 44 6 0.05 -0.04 0.06 0.00 -0.00 -0.00 -0.05 0.05 -0.02 45 7 -0.00 -0.04 -0.06 -0.00 -0.01 -0.00 0.04 -0.00 -0.01 46 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.01 -0.02 47 1 0.08 0.00 0.07 0.00 0.01 -0.00 0.03 0.03 -0.05 48 7 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.02 -0.01 49 6 -0.03 0.00 -0.02 0.01 0.00 -0.00 -0.03 -0.04 0.01 50 1 -0.06 -0.09 0.08 0.01 0.00 -0.00 -0.07 -0.01 -0.04 51 6 0.01 0.02 -0.02 0.00 -0.00 -0.00 -0.07 0.09 0.04 52 8 0.01 -0.00 -0.03 0.00 0.00 -0.00 -0.02 -0.02 0.09 53 26 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 -0.00 0.00 0.00 -0.04 0.03 -0.01 -0.00 0.00 0.00 55 6 0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.00 0.00 56 6 0.00 -0.00 0.00 -0.00 0.01 0.04 0.00 0.00 0.00 57 6 -0.00 0.00 -0.00 -0.06 0.07 -0.03 0.00 -0.00 0.00 58 7 0.00 -0.00 -0.00 0.02 -0.02 0.01 -0.00 0.00 0.00 59 6 -0.00 0.00 0.00 -0.02 0.03 0.00 0.00 -0.00 -0.00 60 6 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 61 6 -0.00 0.00 0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 62 6 -0.00 -0.00 0.00 0.02 -0.02 0.00 -0.00 0.00 -0.00 63 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.00 64 6 0.00 -0.00 -0.00 0.01 -0.02 0.02 0.00 0.00 0.00 65 6 0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.00 0.00 0.00 66 6 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 67 8 -0.00 -0.00 0.00 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0.03 140 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 141 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.03 142 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 0.05 143 7 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.10 0.01 144 1 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.21 -0.11 0.08 145 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 0.04 146 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 147 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 148 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 149 1 -0.01 0.01 0.02 -0.00 0.00 0.00 0.00 0.01 0.00 150 1 -0.02 0.03 0.03 -0.00 0.00 0.00 0.00 -0.01 -0.02 151 1 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 152 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 -0.04 -0.02 153 1 -0.02 -0.05 -0.01 0.00 -0.00 -0.00 0.09 0.13 0.05 154 1 0.03 0.01 0.06 0.00 0.00 0.00 -0.12 -0.05 -0.24 205 206 207 A A A Frequencies -- 922.7072 934.4612 936.8488 Red. masses -- 3.3907 2.7974 3.1822 Frc consts -- 1.7009 1.4392 1.6456 IR Inten -- 23.0475 22.3521 6.6067 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0.16 0.07 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.34 0.18 0.21 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.09 -0.03 0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 22 1 -0.14 -0.15 -0.28 0.00 0.01 0.01 0.00 0.00 0.00 23 1 -0.04 0.26 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 24 16 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.02 -0.04 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.03 0.03 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 7 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 1 -0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.01 0.04 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 0.02 0.08 -0.05 0.00 0.01 -0.00 -0.00 -0.00 0.00 31 6 0.01 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.01 -0.08 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 33 1 -0.06 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 35 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 36 8 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 7 0.04 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.07 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 6 -0.16 0.01 0.14 0.00 -0.00 0.00 0.00 -0.00 -0.00 40 1 -0.34 0.01 0.12 -0.00 -0.00 0.00 0.01 -0.00 -0.00 41 6 0.01 -0.02 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.14 0.09 -0.13 0.01 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.01 0.03 0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.00 44 6 0.04 -0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 45 7 -0.03 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 46 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 47 1 -0.03 -0.01 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 48 7 0.01 0.02 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 49 6 0.03 0.04 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 50 1 0.04 0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 51 6 0.05 -0.07 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 52 8 0.03 0.02 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.00 53 26 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 54 6 -0.00 0.00 0.00 -0.00 0.01 0.06 -0.00 0.00 0.01 55 6 -0.00 0.00 -0.00 -0.05 0.07 0.06 -0.01 0.01 -0.00 56 6 -0.00 0.00 -0.00 -0.04 0.04 -0.05 -0.00 0.01 -0.01 57 6 -0.00 0.00 -0.00 0.02 -0.03 -0.03 0.00 -0.00 -0.00 58 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 59 6 -0.00 0.00 0.00 0.06 -0.08 0.01 0.00 -0.01 0.00 60 6 -0.00 0.00 -0.00 0.03 -0.02 -0.06 -0.00 0.00 -0.01 61 6 -0.00 0.00 0.00 0.01 -0.02 -0.05 -0.00 0.00 0.00 62 6 -0.00 0.00 0.00 -0.07 0.08 -0.02 -0.00 0.01 0.00 63 6 0.00 -0.00 0.00 0.03 -0.04 0.03 0.00 -0.00 0.00 64 6 -0.00 0.00 -0.00 -0.01 0.04 -0.08 -0.01 0.00 -0.02 65 6 0.00 -0.00 0.00 -0.09 0.03 0.09 0.01 -0.00 0.01 66 6 -0.00 0.00 -0.00 0.04 -0.07 -0.05 -0.00 0.00 -0.00 67 8 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 -0.00 0.00 68 8 0.00 0.00 -0.00 -0.02 0.02 0.01 0.00 0.00 -0.01 69 7 0.00 -0.00 0.00 0.02 -0.01 0.04 0.00 -0.00 0.01 70 6 -0.00 0.00 0.00 -0.01 0.01 0.09 -0.00 0.00 0.01 71 6 0.00 -0.00 0.00 0.05 -0.06 -0.01 0.01 -0.01 -0.00 72 6 0.00 -0.00 -0.00 0.04 -0.05 -0.01 0.01 -0.01 -0.00 73 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.00 -0.00 -0.01 74 6 0.00 -0.00 -0.00 0.01 -0.02 -0.07 0.00 -0.00 -0.01 75 6 -0.02 -0.01 -0.01 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 76 6 0.01 0.01 0.02 0.01 0.06 0.03 0.00 0.01 0.00 77 7 0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 78 6 -0.00 0.00 -0.00 -0.02 0.03 -0.01 -0.00 0.00 -0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 80 6 -0.00 0.00 0.00 -0.01 0.01 0.04 -0.00 0.00 0.01 81 6 0.00 -0.00 -0.00 0.01 -0.02 0.01 0.00 -0.00 -0.00 82 6 0.00 -0.00 0.00 0.02 -0.03 0.01 0.00 -0.00 0.00 83 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 84 6 0.00 -0.00 0.00 0.01 0.03 -0.02 0.00 0.00 -0.00 85 7 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 86 6 0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 0.00 87 6 0.00 -0.00 -0.00 -0.02 0.03 -0.00 -0.00 0.00 0.00 88 6 0.00 0.00 -0.00 -0.03 -0.01 -0.05 -0.00 -0.00 -0.00 89 6 0.00 -0.00 0.00 -0.01 0.03 0.02 0.00 -0.00 0.00 90 6 0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.00 0.00 0.00 91 6 -0.00 0.00 -0.00 0.04 -0.03 -0.01 -0.00 -0.00 -0.00 92 6 0.00 -0.00 0.00 -0.04 0.03 0.05 -0.00 0.00 0.00 93 6 -0.00 0.00 0.00 0.05 0.01 -0.06 0.00 0.00 -0.00 94 8 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 95 8 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 96 1 -0.00 0.00 0.00 0.01 -0.04 -0.04 -0.00 -0.00 -0.01 97 1 -0.00 0.00 0.00 0.01 -0.01 -0.08 0.00 -0.00 -0.01 98 1 -0.00 0.00 -0.00 0.08 -0.08 0.15 0.00 -0.00 0.01 99 1 -0.00 0.00 -0.00 -0.05 0.04 -0.01 -0.00 0.00 -0.00 100 1 -0.00 0.00 0.00 -0.01 0.02 -0.03 -0.00 0.00 -0.00 101 1 0.00 -0.00 -0.00 0.08 -0.09 -0.10 0.01 -0.01 -0.01 102 1 -0.00 -0.00 0.01 -0.01 -0.01 0.17 -0.00 -0.00 0.02 103 1 -0.00 0.00 0.00 -0.05 0.07 0.02 -0.01 0.01 0.00 104 1 -0.01 0.01 -0.01 -0.12 0.15 -0.25 -0.01 0.02 -0.03 105 1 0.00 -0.00 0.00 -0.04 0.04 -0.02 0.01 -0.01 0.01 106 1 0.00 -0.00 0.00 0.01 0.01 0.08 0.01 -0.01 0.00 107 1 -0.00 0.00 -0.00 0.07 -0.04 0.14 -0.00 0.00 -0.00 108 1 0.00 -0.00 0.00 -0.19 -0.06 -0.09 -0.01 -0.00 -0.01 109 1 0.00 -0.00 0.00 0.15 0.13 -0.08 0.01 0.00 -0.00 110 1 -0.00 -0.01 0.00 -0.02 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0.00 0.00 -0.03 -0.04 129 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.01 130 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.04 131 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 0.09 132 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.06 0.10 133 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 134 7 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.10 -0.08 0.11 135 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.08 136 1 -0.00 0.00 -0.00 0.02 0.00 -0.02 -0.22 -0.04 0.21 137 6 0.02 -0.00 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 138 8 -0.02 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 139 6 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 140 1 -0.01 -0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 141 1 -0.02 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 142 1 -0.03 0.01 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 143 7 -0.10 -0.12 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 144 1 -0.32 -0.04 0.08 0.01 0.01 -0.00 0.00 0.00 -0.00 145 1 0.01 -0.08 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 146 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 147 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 148 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 149 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 150 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 151 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 152 7 0.04 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 153 1 -0.06 -0.08 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 154 1 0.09 0.04 0.18 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 208 209 210 A A A Frequencies -- 943.8874 953.1928 953.5295 Red. masses -- 2.4024 3.5589 3.5074 Frc consts -- 1.2611 1.9052 1.8789 IR Inten -- 11.2087 19.2751 13.7513 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.08 -0.07 0.11 0.07 -0.06 0.09 2 1 -0.02 -0.01 0.00 0.34 0.06 -0.09 0.28 0.05 -0.08 3 6 -0.01 -0.02 0.01 0.13 -0.04 0.03 0.11 -0.04 0.03 4 1 -0.01 -0.05 0.03 0.09 -0.01 -0.12 0.08 -0.02 -0.10 5 6 0.01 0.01 -0.01 -0.12 0.05 -0.04 -0.11 0.04 -0.04 6 1 0.01 0.03 0.02 -0.13 -0.08 -0.24 -0.11 -0.06 -0.21 7 1 -0.03 0.01 -0.02 0.14 0.17 -0.02 0.12 0.15 -0.02 8 6 0.00 0.00 -0.01 0.02 -0.02 0.04 0.02 -0.02 0.03 9 7 0.01 0.01 -0.00 0.01 -0.01 -0.04 0.01 -0.00 -0.04 10 6 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 11 1 0.00 0.01 0.01 -0.02 -0.04 0.02 -0.02 -0.02 0.01 12 7 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 13 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 14 1 0.00 -0.00 -0.01 0.04 0.02 0.03 0.03 0.02 0.01 15 6 0.01 -0.00 0.01 -0.06 0.03 -0.04 -0.05 0.03 -0.04 16 8 -0.00 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 17 7 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 18 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 22 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 24 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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0.27 0.01 0.33 0.11 -0.01 -0.06 -0.12 0.01 0.08 118 1 0.03 -0.02 -0.01 -0.00 0.02 0.01 0.01 -0.03 -0.01 119 1 -0.02 0.00 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 120 1 -0.06 0.32 0.30 0.10 0.14 0.09 -0.12 -0.15 -0.09 121 1 -0.16 -0.40 0.10 0.00 -0.18 0.01 -0.01 0.19 -0.00 122 1 0.01 -0.01 -0.01 0.02 0.00 0.07 -0.03 -0.01 -0.08 123 1 -0.02 0.02 -0.00 -0.03 0.04 0.06 0.03 -0.05 -0.07 124 1 -0.02 -0.01 -0.05 0.02 -0.04 0.04 -0.02 0.05 -0.04 125 1 0.02 0.03 0.05 0.01 0.06 0.03 -0.01 -0.07 -0.03 126 1 0.00 -0.02 0.01 0.10 0.21 -0.06 -0.10 -0.23 0.06 127 1 -0.03 -0.03 -0.01 0.02 0.03 0.02 -0.03 -0.04 -0.02 128 6 0.00 0.00 0.00 0.00 0.08 0.10 0.00 0.07 0.09 129 8 -0.00 0.00 -0.00 -0.10 0.08 -0.02 -0.09 0.07 -0.02 130 6 0.00 -0.00 -0.00 0.02 -0.09 -0.09 0.01 -0.08 -0.08 131 1 -0.00 -0.00 -0.01 -0.04 -0.16 -0.22 -0.03 -0.14 -0.20 132 1 -0.00 -0.00 -0.01 -0.03 -0.08 -0.12 -0.02 -0.07 -0.11 133 1 -0.00 0.00 0.00 -0.02 -0.06 -0.06 -0.02 -0.05 -0.05 134 7 0.01 0.01 -0.01 -0.00 -0.02 0.02 -0.00 -0.01 0.02 135 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 136 1 0.02 0.00 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.02 137 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 138 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 139 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 140 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 141 1 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 142 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 143 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 144 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 145 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 146 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 147 8 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 148 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 149 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 150 1 0.00 -0.00 -0.00 0.01 -0.02 -0.02 -0.01 0.02 0.02 151 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 152 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 153 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 154 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 211 212 213 A A A Frequencies -- 959.6203 960.9720 962.6248 Red. masses -- 5.5113 4.7081 5.3409 Frc consts -- 2.9902 2.5616 2.9159 IR Inten -- 10.0733 62.8581 11.6012 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 2 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 4 1 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.00 5 6 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 6 1 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.02 -0.00 7 1 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.01 9 7 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.01 0.01 -0.01 10 6 0.00 -0.01 -0.01 -0.01 0.03 0.03 -0.01 0.02 0.02 11 1 0.00 -0.01 -0.01 -0.01 0.03 0.03 -0.01 0.02 0.02 12 7 0.01 0.01 -0.00 -0.04 -0.03 0.01 -0.02 -0.02 0.01 13 6 -0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 -0.02 -0.01 14 1 -0.00 -0.00 0.00 0.02 0.01 -0.02 0.01 0.00 -0.01 15 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 7 0.24 -0.13 0.05 0.04 -0.02 0.01 0.03 -0.01 0.01 18 1 0.06 -0.23 0.14 0.01 -0.04 0.02 0.01 -0.03 0.02 19 6 0.05 -0.21 0.06 0.00 -0.04 0.01 0.00 -0.03 0.01 20 1 0.01 -0.20 0.06 -0.02 -0.03 -0.00 -0.01 -0.02 0.00 21 6 -0.16 0.17 -0.05 -0.02 0.03 -0.01 -0.02 0.02 -0.01 22 1 -0.09 0.23 0.12 -0.02 0.04 0.02 -0.01 0.03 0.02 23 1 -0.25 0.04 -0.06 -0.03 -0.00 -0.00 -0.02 0.00 -0.01 24 16 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.06 0.06 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 26 8 -0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 7 -0.00 -0.00 0.00 -0.12 -0.01 0.05 0.23 0.02 -0.11 28 1 -0.00 -0.00 0.00 -0.09 -0.03 -0.04 0.17 0.05 0.02 29 6 -0.00 0.00 -0.00 -0.07 -0.06 0.05 0.16 0.00 0.00 30 1 -0.00 0.00 -0.00 -0.08 -0.14 0.04 0.12 0.06 0.06 31 6 0.00 -0.00 -0.00 0.09 0.00 -0.06 -0.19 0.00 0.07 32 1 0.00 -0.00 -0.00 0.10 0.06 -0.04 -0.18 0.09 0.10 33 1 0.00 0.00 -0.00 0.14 -0.01 -0.04 -0.16 -0.08 0.13 34 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 35 6 0.00 0.00 0.00 0.02 0.03 -0.02 -0.05 0.01 0.02 36 8 0.00 0.00 0.00 0.01 0.01 0.02 0.01 -0.01 -0.00 37 7 -0.00 -0.00 -0.00 -0.03 0.01 -0.04 -0.00 0.01 -0.02 38 1 -0.02 0.00 -0.01 -0.03 0.01 -0.03 -0.00 0.01 -0.02 39 6 0.00 0.00 0.01 -0.01 0.01 -0.05 0.01 0.00 -0.03 40 1 -0.00 -0.00 0.01 0.02 0.00 -0.04 0.02 0.01 -0.03 41 6 0.01 0.00 -0.01 -0.03 -0.03 0.06 -0.02 -0.02 0.03 42 1 0.03 0.01 -0.01 -0.04 -0.03 0.06 -0.03 -0.01 0.02 43 1 0.01 0.01 -0.00 -0.06 -0.04 0.05 -0.05 -0.02 0.03 44 6 -0.00 0.01 0.02 -0.00 -0.03 -0.07 -0.00 -0.02 -0.04 45 7 0.02 0.04 0.02 -0.09 -0.13 -0.05 -0.05 -0.08 -0.02 46 6 0.03 -0.02 -0.03 -0.10 0.08 0.10 -0.06 0.05 0.06 47 1 0.01 -0.03 -0.03 -0.06 0.11 0.13 -0.04 0.06 0.08 48 7 -0.03 -0.04 -0.01 0.13 0.14 0.04 0.08 0.08 0.02 49 6 -0.04 -0.00 0.02 0.14 -0.00 -0.07 0.08 -0.00 -0.04 50 1 0.00 0.01 0.01 0.01 -0.03 -0.05 0.00 -0.02 -0.03 51 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 52 8 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 53 26 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 54 6 0.01 -0.01 0.00 -0.03 0.03 -0.02 -0.03 0.02 -0.00 55 6 0.01 -0.01 0.00 -0.05 0.06 -0.03 -0.02 0.02 -0.00 56 6 0.01 -0.01 -0.02 -0.04 0.05 0.03 -0.02 0.03 0.03 57 6 0.01 -0.01 -0.00 -0.04 0.04 -0.01 -0.02 0.03 0.01 58 7 -0.00 0.00 0.00 0.01 -0.01 0.02 0.01 -0.01 -0.00 59 6 0.00 -0.00 0.00 -0.03 0.03 -0.01 -0.01 0.01 -0.00 60 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.01 61 6 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 62 6 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.00 63 6 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 64 6 -0.01 0.00 -0.00 0.05 -0.01 0.04 0.02 -0.01 0.00 65 6 0.02 -0.01 -0.00 -0.04 0.01 -0.02 -0.03 0.02 0.01 66 6 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.01 67 8 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 68 8 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.00 -0.00 0.01 69 7 -0.01 0.01 -0.00 0.03 -0.03 0.04 0.02 -0.02 0.00 70 6 0.00 -0.00 -0.01 -0.01 0.02 0.07 -0.00 0.01 0.03 71 6 -0.01 0.00 -0.00 0.02 -0.03 0.01 0.01 -0.01 0.01 72 6 -0.00 0.01 0.01 0.03 -0.04 -0.04 0.02 -0.02 -0.02 73 6 -0.00 0.01 0.01 0.01 -0.02 -0.04 0.00 -0.01 -0.02 74 6 0.00 0.00 0.01 -0.00 -0.00 -0.04 -0.00 0.00 -0.02 75 6 0.01 0.01 0.01 -0.05 -0.04 -0.02 -0.02 -0.02 -0.01 76 6 -0.01 -0.01 -0.02 0.03 0.06 0.04 0.01 0.03 0.02 77 7 -0.01 0.02 0.01 0.03 -0.04 -0.00 0.02 -0.03 -0.02 78 6 -0.01 0.01 -0.01 0.02 -0.02 0.01 0.02 -0.02 0.01 79 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.02 80 6 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.02 81 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.00 82 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.00 83 6 -0.01 -0.01 0.00 0.01 0.03 -0.01 0.01 -0.00 -0.00 84 6 0.00 0.01 -0.01 -0.01 -0.03 0.01 -0.01 -0.00 0.01 85 7 -0.01 0.01 -0.00 0.03 -0.03 0.02 0.02 -0.02 -0.00 86 6 0.00 -0.00 -0.01 -0.01 0.01 0.05 -0.00 0.01 0.03 87 6 -0.01 0.01 0.00 0.02 -0.03 -0.00 0.01 -0.02 0.00 88 6 -0.01 0.00 -0.01 0.03 -0.00 0.02 0.02 -0.00 0.01 89 6 -0.00 0.01 0.01 0.01 -0.02 -0.04 0.01 -0.01 -0.03 90 6 -0.00 0.01 0.01 0.01 -0.02 -0.04 0.01 -0.01 -0.03 91 6 0.01 -0.01 -0.01 -0.04 0.02 0.03 -0.02 0.01 0.02 92 6 -0.01 0.00 0.01 0.03 -0.01 -0.04 0.02 -0.01 -0.03 93 6 0.01 0.00 -0.01 -0.03 -0.01 0.04 -0.02 -0.01 0.03 94 8 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 95 8 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 96 1 0.00 -0.01 -0.02 -0.01 0.04 0.08 -0.00 0.03 0.05 97 1 0.00 -0.00 -0.03 -0.01 0.01 0.11 -0.01 0.01 0.07 98 1 0.03 -0.03 0.06 -0.10 0.10 -0.20 -0.06 0.07 -0.12 99 1 -0.01 0.01 -0.00 0.02 -0.02 0.00 0.03 -0.02 0.01 100 1 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 101 1 0.03 -0.03 -0.03 -0.04 0.04 0.04 -0.05 0.06 0.06 102 1 -0.00 0.00 -0.01 -0.01 -0.00 0.05 -0.00 0.00 0.01 103 1 0.00 -0.01 0.00 -0.03 0.04 -0.01 -0.01 0.01 -0.01 104 1 0.01 -0.01 0.02 -0.05 0.07 -0.11 -0.02 0.02 -0.03 105 1 0.01 -0.01 0.00 -0.05 0.04 -0.03 -0.00 0.00 -0.00 106 1 0.00 -0.00 -0.01 -0.02 0.03 0.01 0.01 -0.00 0.01 107 1 -0.01 0.00 -0.01 0.03 -0.02 0.06 0.01 -0.00 0.02 108 1 -0.04 -0.00 -0.02 0.13 0.01 0.06 0.09 0.01 0.04 109 1 0.03 0.02 -0.01 -0.09 -0.05 0.05 -0.07 -0.03 0.03 110 1 -0.01 -0.02 0.01 0.01 0.02 -0.02 0.04 0.09 -0.03 111 1 0.00 0.03 0.01 -0.01 -0.05 -0.02 -0.00 -0.08 -0.03 112 1 0.00 0.05 0.01 -0.01 -0.09 -0.01 0.02 -0.05 -0.03 113 1 -0.02 -0.00 0.00 -0.04 -0.11 -0.06 -0.02 -0.05 -0.03 114 1 0.00 0.02 0.02 0.12 -0.00 0.08 0.06 0.00 0.04 115 1 -0.05 -0.04 -0.03 0.17 0.06 0.17 0.08 0.03 0.08 116 1 0.04 0.02 -0.01 -0.12 -0.03 -0.03 -0.08 -0.05 0.03 117 1 0.03 0.00 0.04 -0.13 -0.00 -0.09 -0.04 -0.00 -0.08 118 1 -0.00 -0.04 -0.02 0.01 0.12 0.06 -0.00 0.08 0.04 119 1 0.02 0.00 -0.02 -0.05 -0.01 0.06 -0.03 -0.01 0.03 120 1 -0.01 0.03 0.02 -0.01 -0.14 -0.11 0.03 -0.04 -0.04 121 1 -0.02 -0.03 0.01 0.07 0.16 -0.04 0.04 0.03 -0.02 122 1 0.00 -0.01 -0.00 -0.02 0.04 -0.02 -0.00 0.03 0.00 123 1 0.01 -0.01 -0.02 -0.06 0.03 0.03 -0.04 0.02 0.03 124 1 0.01 -0.01 0.00 -0.04 0.05 -0.04 -0.01 0.01 -0.01 125 1 -0.01 -0.02 -0.01 0.01 0.04 0.01 0.02 0.05 0.02 126 1 -0.02 -0.04 0.01 0.02 0.08 -0.03 0.06 0.08 -0.02 127 1 -0.00 0.01 0.02 -0.15 -0.16 -0.06 -0.07 -0.08 -0.03 128 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 129 8 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 130 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 131 1 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 132 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 133 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 134 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 135 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 137 6 0.09 -0.07 -0.21 0.01 -0.01 -0.03 0.01 -0.01 -0.02 138 8 -0.12 0.11 -0.14 -0.02 0.02 -0.02 -0.01 0.01 -0.02 139 6 -0.07 0.04 0.22 -0.01 0.01 0.03 -0.01 0.01 0.02 140 1 -0.07 0.08 0.15 -0.01 0.01 0.03 -0.01 0.01 0.02 141 1 -0.22 0.15 0.38 -0.03 0.02 0.06 -0.02 0.01 0.04 142 1 -0.12 0.07 0.20 -0.02 0.01 0.03 -0.01 0.01 0.02 143 7 0.05 0.04 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 144 1 0.12 -0.01 -0.00 0.04 -0.01 0.00 0.04 -0.02 0.00 145 1 0.04 0.07 -0.01 0.01 0.02 -0.00 0.00 0.01 -0.00 146 6 0.00 0.00 0.00 -0.01 0.07 0.09 0.01 -0.13 -0.17 147 8 0.00 0.00 -0.00 0.10 0.05 0.00 -0.19 -0.09 -0.01 148 6 -0.00 -0.00 -0.00 -0.01 -0.08 -0.08 0.03 0.15 0.16 149 1 0.00 -0.00 -0.00 0.04 -0.09 -0.11 -0.08 0.20 0.23 150 1 0.00 -0.00 -0.00 0.05 -0.14 -0.16 -0.10 0.27 0.30 151 1 0.00 -0.00 0.00 0.01 -0.04 -0.05 -0.02 0.06 0.09 152 7 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 153 1 -0.01 -0.01 -0.00 0.04 0.01 0.02 0.01 0.03 0.01 154 1 0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.01 214 215 216 A A A Frequencies -- 964.3110 973.5455 977.2382 Red. masses -- 3.8129 2.1163 4.9181 Frc consts -- 2.0890 1.1818 2.7673 IR Inten -- 28.1934 13.9132 22.0892 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 2 1 0.02 0.00 -0.01 0.01 0.00 0.00 -0.09 -0.05 0.01 3 6 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 4 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.06 0.03 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 6 1 -0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.02 0.09 0.00 7 1 0.01 -0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.03 8 6 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.04 -0.01 -0.07 9 7 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.11 0.10 -0.07 10 6 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.04 0.15 0.14 11 1 0.00 0.02 0.02 -0.01 -0.01 -0.02 -0.02 0.17 0.13 12 7 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.17 -0.15 0.09 13 6 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.00 -0.15 -0.09 14 1 0.02 0.02 -0.02 -0.02 -0.01 0.01 0.10 0.06 -0.08 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 16 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 18 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 16 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 26 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 7 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.03 28 1 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 0.02 0.00 0.06 29 6 0.01 -0.04 0.04 0.00 -0.01 0.01 -0.06 0.13 -0.12 30 1 -0.00 -0.09 0.05 0.00 -0.02 0.01 0.01 0.26 -0.17 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.01 0.04 -0.01 0.05 32 1 0.01 0.09 0.00 0.00 0.03 0.00 -0.00 -0.30 -0.03 33 1 0.05 -0.05 0.02 0.01 -0.02 0.01 -0.12 0.18 -0.08 34 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 35 6 -0.01 0.03 -0.01 -0.00 0.01 -0.00 0.03 -0.11 0.02 36 8 0.01 0.00 0.02 0.00 0.00 0.01 -0.05 -0.02 -0.09 37 7 -0.02 0.01 -0.05 -0.01 0.00 -0.02 0.07 -0.04 0.18 38 1 -0.03 0.01 -0.04 -0.01 0.01 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0.00 148 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 149 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.02 -0.03 150 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 -0.04 -0.04 151 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.05 0.06 152 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 153 1 0.03 0.01 0.02 0.00 -0.00 0.00 -0.04 0.02 -0.01 154 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.03 217 218 219 A A A Frequencies -- 978.7823 979.9854 991.9722 Red. masses -- 4.7743 2.6027 1.7135 Frc consts -- 2.6948 1.4727 0.9934 IR Inten -- 28.5570 16.4233 3.6639 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 1 0.09 0.05 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.00 3 6 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 1 0.01 0.05 -0.03 -0.00 -0.01 0.00 -0.00 -0.00 0.00 5 6 -0.02 -0.03 0.02 0.01 0.01 -0.00 0.00 0.00 0.00 6 1 -0.02 -0.08 -0.01 0.01 0.03 -0.00 0.00 0.00 0.00 7 1 0.02 -0.02 0.03 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 8 6 -0.03 0.01 0.06 0.02 -0.00 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0.00 27 7 0.04 0.01 0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 28 1 0.03 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.00 29 6 -0.05 0.12 -0.12 0.01 -0.02 0.02 0.00 -0.00 0.00 30 1 0.00 0.25 -0.15 -0.01 -0.04 0.03 -0.00 -0.00 0.00 31 6 0.03 -0.01 0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.01 -0.28 -0.02 -0.00 0.04 0.01 -0.00 0.00 0.00 33 1 -0.12 0.18 -0.08 0.01 -0.02 0.01 0.00 0.00 0.00 34 16 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 35 6 0.02 -0.11 0.02 -0.00 0.02 -0.00 -0.00 0.00 -0.00 36 8 -0.05 -0.02 -0.09 0.01 0.00 0.01 0.00 -0.00 -0.00 37 7 0.06 -0.03 0.17 -0.01 0.00 -0.03 0.00 0.00 -0.00 38 1 0.17 -0.05 0.17 -0.03 0.00 -0.02 0.00 0.00 -0.00 39 6 0.09 -0.03 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 40 1 0.17 0.02 -0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.01 41 6 -0.08 0.08 -0.03 0.01 -0.01 0.00 -0.00 -0.00 0.01 42 1 -0.23 -0.10 0.05 0.05 0.01 -0.01 -0.02 -0.00 0.00 43 1 -0.05 0.03 -0.22 -0.00 -0.00 0.02 0.01 -0.00 0.01 44 6 0.01 -0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 45 7 -0.05 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-0.00 0.00 0.00 -0.00 0.03 0.01 -0.02 89 6 0.00 -0.00 -0.01 0.00 0.01 -0.02 0.01 -0.00 0.02 90 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 91 6 -0.02 -0.04 0.01 -0.00 -0.01 0.02 -0.14 -0.18 -0.00 92 6 0.02 0.04 -0.02 0.01 0.00 -0.03 0.12 0.20 -0.02 93 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.03 -0.03 0.04 94 8 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 95 8 0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 -0.01 -0.01 96 1 -0.00 0.01 -0.02 0.00 0.01 0.02 -0.01 0.02 -0.09 97 1 0.01 -0.00 0.00 -0.00 0.00 0.03 0.04 -0.01 -0.00 98 1 0.01 0.00 0.00 -0.02 0.02 -0.04 0.06 -0.02 0.06 99 1 -0.22 0.17 -0.00 -0.02 0.02 -0.00 0.01 -0.00 0.00 100 1 -0.14 0.18 -0.04 -0.01 0.01 -0.01 0.00 -0.01 0.01 101 1 0.21 -0.25 -0.26 0.02 -0.02 -0.02 -0.02 0.02 0.02 102 1 0.00 0.01 -0.09 -0.00 -0.01 0.06 0.00 0.01 -0.09 103 1 0.01 -0.02 -0.05 -0.01 0.01 0.03 0.02 -0.02 -0.04 104 1 0.05 -0.06 0.09 -0.03 0.04 -0.06 0.05 -0.07 0.10 105 1 0.10 -0.07 0.04 0.01 -0.01 0.01 -0.16 0.12 -0.09 106 1 0.05 -0.06 -0.01 0.00 -0.01 -0.00 -0.07 0.09 0.03 107 1 -0.07 0.06 -0.16 -0.01 0.00 -0.02 0.10 -0.07 0.23 108 1 0.05 0.05 0.01 0.06 -0.00 0.03 0.12 0.18 -0.03 109 1 -0.03 0.06 0.01 -0.06 0.03 0.01 0.07 0.25 -0.00 110 1 0.12 0.20 -0.07 0.02 0.03 -0.01 -0.03 -0.02 0.01 111 1 -0.02 -0.30 -0.06 -0.00 -0.04 -0.01 0.01 0.08 0.01 112 1 0.07 -0.15 -0.07 0.01 -0.03 -0.01 -0.02 0.04 0.01 113 1 -0.06 -0.08 -0.03 0.03 0.04 0.02 -0.09 -0.10 -0.04 114 1 0.11 0.04 0.10 -0.06 -0.02 -0.05 0.14 0.06 0.13 115 1 0.04 -0.01 0.08 -0.03 0.00 -0.04 0.03 -0.03 0.09 116 1 0.00 -0.12 0.15 0.02 -0.00 0.01 0.01 0.06 -0.09 117 1 0.10 0.01 -0.15 0.04 0.00 0.01 -0.00 0.01 0.08 118 1 -0.02 -0.04 0.01 -0.05 0.01 0.03 0.03 -0.27 -0.04 119 1 -0.02 -0.03 -0.01 0.01 0.01 -0.03 -0.15 -0.15 0.08 120 1 0.12 -0.02 -0.01 0.01 0.02 0.01 -0.11 -0.02 0.00 121 1 0.01 -0.10 -0.02 -0.03 -0.02 0.01 -0.03 0.10 0.02 122 1 -0.01 0.05 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.02 123 1 0.02 -0.03 -0.05 0.00 0.01 0.00 -0.01 -0.02 -0.02 124 1 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 0.10 125 1 0.11 0.04 -0.03 0.07 0.08 -0.01 0.35 0.27 0.03 126 1 0.13 0.31 -0.16 0.02 0.05 -0.03 -0.06 -0.07 0.02 127 1 -0.08 -0.15 -0.06 0.05 0.08 0.03 -0.10 -0.18 -0.07 128 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 129 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 130 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 131 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 132 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 133 1 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 134 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 135 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 136 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 137 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 138 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 139 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 140 1 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.04 141 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.03 0.01 0.03 142 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 143 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 144 1 0.00 -0.00 0.00 -0.04 0.03 -0.01 -0.00 -0.00 0.00 145 1 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 146 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 147 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 148 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 149 1 0.00 -0.00 -0.00 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 150 1 0.00 -0.00 -0.00 -0.02 0.04 0.04 0.00 -0.00 -0.00 151 1 0.00 0.00 0.00 -0.01 -0.04 -0.04 -0.00 -0.00 -0.00 152 7 0.00 -0.00 0.00 -0.03 -0.01 -0.02 -0.00 -0.00 -0.00 153 1 -0.00 -0.00 0.00 -0.03 -0.02 -0.02 -0.00 0.00 -0.00 154 1 0.00 0.00 0.00 -0.03 -0.03 -0.03 -0.00 -0.00 -0.00 223 224 225 A A A Frequencies -- 1002.1635 1008.6285 1012.5462 Red. masses -- 3.6483 1.6223 3.4563 Frc consts -- 2.1588 0.9724 2.0878 IR Inten -- 11.7969 2.1889 1.2138 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.04 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 1 0.23 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.03 0.07 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 0.02 0.19 -0.10 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.04 -0.10 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 6 1 -0.04 -0.10 -0.06 0.00 0.00 0.00 0.00 0.00 -0.00 7 1 0.01 -0.43 0.10 0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.09 0.05 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.18 0.06 0.25 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.04 -0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 0.01 11 1 0.26 0.22 -0.15 -0.00 -0.00 0.00 -0.00 0.00 0.01 12 7 -0.02 -0.08 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.17 0.04 -0.19 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 0.33 0.29 -0.16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 15 6 -0.03 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 17 7 0.00 -0.00 0.00 0.07 -0.06 0.04 -0.02 0.02 -0.01 18 1 0.00 -0.01 0.00 0.16 -0.22 -0.02 -0.05 0.06 0.01 19 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.08 -0.01 0.01 0.02 20 1 -0.00 -0.00 -0.00 0.02 -0.04 -0.12 -0.04 0.02 0.03 21 6 -0.00 -0.00 0.00 -0.04 0.00 0.04 0.02 -0.01 -0.02 22 1 -0.00 -0.00 -0.00 -0.04 -0.08 -0.13 -0.00 0.02 0.03 23 1 0.00 0.00 0.00 0.12 0.14 0.11 -0.01 -0.05 -0.02 24 16 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 25 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 26 8 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.00 27 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 28 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.01 29 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 30 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.00 33 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 34 16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 35 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 36 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 41 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 44 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 46 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 47 1 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 48 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 49 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 50 1 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.00 51 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 52 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 53 26 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 54 6 -0.01 -0.00 0.00 0.01 -0.02 -0.01 0.08 -0.09 -0.09 55 6 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.04 -0.14 56 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.04 0.05 0.05 57 6 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.05 -0.05 0.06 58 7 0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 0.04 0.15 59 6 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.03 0.03 -0.01 60 6 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.02 61 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.04 62 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.04 -0.05 0.01 63 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.04 0.04 -0.01 64 6 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.06 -0.02 65 6 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.05 0.02 66 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.03 67 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 68 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 69 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.03 0.06 70 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.05 71 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 72 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.06 73 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.03 74 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.03 75 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.04 -0.00 76 6 -0.00 -0.00 0.00 0.01 0.00 0.02 -0.02 -0.03 0.02 77 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.04 -0.05 78 6 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.03 -0.04 0.02 79 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 80 6 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.04 0.05 0.01 81 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 82 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.04 83 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.02 84 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 85 7 0.01 -0.01 0.01 -0.01 0.02 -0.00 -0.06 0.08 0.00 86 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.06 87 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 88 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 89 6 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.03 0.03 0.06 90 6 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.05 91 6 0.00 -0.00 0.01 -0.01 -0.03 -0.00 -0.06 -0.13 -0.01 92 6 0.00 0.00 -0.01 0.01 0.02 -0.00 0.07 0.12 -0.02 93 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.02 94 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 95 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 96 1 0.00 0.01 0.02 -0.00 -0.00 -0.02 -0.00 -0.02 -0.10 97 1 -0.00 0.00 0.02 0.01 -0.00 -0.01 0.05 -0.02 -0.05 98 1 -0.01 0.01 -0.03 0.02 -0.02 0.04 0.12 -0.09 0.20 99 1 0.01 -0.00 0.00 0.02 -0.02 0.00 0.12 -0.10 0.00 100 1 0.00 -0.01 0.00 0.01 -0.02 0.01 0.08 -0.10 0.02 101 1 -0.01 0.01 0.01 -0.02 0.03 0.03 -0.12 0.14 0.14 102 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.10 103 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.05 104 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.07 0.08 -0.13 105 1 0.01 -0.01 0.01 0.01 -0.01 0.00 0.09 -0.06 0.03 106 1 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.04 -0.05 -0.03 107 1 -0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.08 0.06 -0.19 108 1 0.03 -0.01 0.01 0.01 0.03 -0.01 0.06 0.13 -0.02 109 1 -0.03 0.02 0.00 0.01 0.03 -0.00 0.02 0.17 -0.01 110 1 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.05 -0.11 0.03 111 1 -0.00 -0.01 -0.00 0.00 0.02 0.00 0.00 0.08 0.02 112 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.04 0.01 0.03 113 1 0.01 0.01 -0.00 0.05 0.04 0.01 0.09 0.10 0.04 114 1 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 -0.12 -0.05 -0.12 115 1 0.00 0.01 -0.00 0.03 0.04 0.00 -0.01 0.05 -0.06 116 1 0.01 0.01 -0.00 0.01 -0.02 0.02 0.02 -0.08 0.11 117 1 0.02 0.00 0.02 0.01 0.00 -0.03 0.03 0.01 -0.14 118 1 -0.03 0.00 0.01 0.01 -0.05 -0.01 0.00 -0.23 -0.05 119 1 0.01 0.01 -0.02 -0.01 -0.02 0.00 -0.06 -0.10 -0.00 120 1 0.00 0.01 0.01 0.01 -0.02 -0.01 0.09 -0.07 -0.05 121 1 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.02 -0.05 -0.03 122 1 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.04 -0.06 0.06 123 1 -0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.05 0.07 124 1 0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.04 0.04 -0.14 125 1 0.05 0.05 -0.01 0.03 0.00 -0.02 0.00 -0.15 -0.12 126 1 0.00 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.09 0.08 127 1 0.01 0.01 0.00 0.02 0.03 -0.01 0.06 0.18 0.09 128 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 129 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 130 6 -0.04 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 131 1 0.03 0.06 0.17 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 132 1 0.06 0.00 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 133 1 0.04 -0.16 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 134 7 -0.02 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 135 1 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 136 1 -0.04 -0.01 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 137 6 -0.00 0.00 0.00 -0.02 0.03 0.03 0.01 -0.01 -0.01 138 8 -0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 139 6 -0.00 0.00 -0.00 -0.09 0.07 -0.09 0.03 -0.02 0.03 140 1 -0.00 0.00 0.01 -0.15 0.00 0.54 0.05 -0.00 -0.19 141 1 0.01 -0.00 -0.01 0.38 -0.18 -0.46 -0.14 0.06 0.17 142 1 0.00 -0.00 0.00 0.16 -0.11 0.10 -0.06 0.04 -0.03 143 7 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 144 1 0.00 0.00 -0.00 0.04 0.03 -0.03 -0.01 -0.00 0.01 145 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 146 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 147 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 148 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 149 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 150 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 151 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.03 152 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 154 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 226 227 228 A A A Frequencies -- 1014.2838 1015.8829 1020.1492 Red. masses -- 1.5856 1.9233 1.6730 Frc consts -- 0.9611 1.1694 1.0258 IR Inten -- 6.6840 64.9154 2.7723 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.03 0.06 2 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.20 0.03 0.10 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.08 4 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 0.13 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.03 -0.08 6 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.14 0.07 7 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.12 -0.08 -0.07 8 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.00 9 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.03 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 11 1 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.01 0.02 12 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.02 0.05 14 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.10 -0.11 0.04 15 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 16 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 17 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 24 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 7 -0.11 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.23 0.08 0.12 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.01 0.07 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 30 1 -0.00 0.09 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 -0.02 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 0.15 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 0.04 -0.23 0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 34 16 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 35 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 36 8 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 7 0.01 -0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 38 1 0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 6 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 44 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 7 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 46 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 47 1 0.01 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 48 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 49 6 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 50 1 0.02 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 51 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 52 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 53 26 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 54 6 0.00 -0.00 -0.00 -0.07 -0.09 -0.01 0.01 0.01 0.00 55 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 56 6 -0.00 0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 0.00 57 6 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 58 7 -0.00 0.00 0.00 -0.01 0.03 -0.03 -0.00 -0.00 -0.01 59 6 -0.00 0.00 0.00 -0.00 0.04 0.00 -0.01 0.00 0.00 60 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 61 6 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 62 6 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 63 6 -0.00 0.00 -0.00 0.00 -0.02 -0.03 0.00 -0.00 -0.00 64 6 -0.00 -0.00 0.00 -0.08 -0.08 0.05 -0.01 -0.01 0.01 65 6 0.00 0.00 0.00 0.09 0.10 -0.01 0.01 0.01 -0.00 66 6 0.00 -0.00 -0.00 0.00 -0.04 -0.03 0.00 -0.01 -0.00 67 8 -0.00 0.00 0.00 -0.03 -0.00 0.01 -0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 69 7 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 70 6 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 71 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 72 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 73 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 74 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 75 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 76 6 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.00 77 7 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 78 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 79 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 80 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 81 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 82 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 83 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 84 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 85 7 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 86 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 87 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 88 6 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 -0.00 0.00 89 6 -0.00 -0.00 0.00 0.03 0.02 0.01 0.00 -0.01 0.00 90 6 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 91 6 -0.00 -0.00 -0.00 0.05 0.06 -0.02 -0.00 0.00 -0.00 92 6 0.00 0.00 0.00 -0.05 -0.06 0.04 0.00 0.00 0.00 93 6 0.00 -0.00 -0.00 0.02 0.02 -0.03 0.00 0.00 -0.00 94 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 95 8 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 96 1 -0.00 -0.00 -0.00 0.01 -0.02 0.03 -0.00 -0.00 -0.01 97 1 0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 98 1 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 99 1 -0.00 -0.00 -0.00 0.03 -0.02 0.00 -0.00 0.00 0.00 100 1 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.00 0.00 0.00 101 1 -0.00 -0.00 -0.00 -0.03 0.04 0.04 -0.00 0.00 0.00 102 1 -0.00 -0.00 0.01 0.00 -0.01 0.06 0.00 -0.00 0.01 103 1 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.00 0.00 0.01 104 1 -0.00 0.01 -0.01 -0.02 0.03 -0.04 -0.00 0.00 -0.01 105 1 0.00 0.00 -0.00 -0.11 0.11 -0.11 -0.01 0.02 -0.01 106 1 0.00 -0.00 -0.00 -0.03 0.05 0.03 -0.00 0.01 0.01 107 1 -0.00 0.00 -0.00 0.05 -0.00 0.09 0.01 -0.00 0.01 108 1 -0.00 0.00 -0.00 -0.10 -0.06 -0.01 -0.01 0.01 -0.00 109 1 0.00 0.00 -0.00 0.07 -0.13 -0.02 0.01 -0.01 0.00 110 1 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.00 111 1 -0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.01 0.00 112 1 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 113 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 114 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.00 0.01 115 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 116 1 0.00 -0.01 0.01 0.09 -0.10 0.11 0.01 -0.01 0.01 117 1 0.00 0.00 -0.01 0.19 0.06 -0.16 0.01 0.01 -0.03 118 1 0.00 -0.01 -0.00 0.07 0.07 -0.02 0.01 0.00 -0.00 119 1 -0.00 -0.00 0.00 0.04 0.05 0.00 -0.00 -0.01 0.01 120 1 0.00 -0.01 -0.00 -0.03 -0.14 -0.04 -0.01 -0.02 -0.00 121 1 0.00 -0.00 -0.00 -0.08 0.05 -0.00 0.00 0.01 -0.01 122 1 -0.00 -0.00 0.01 0.01 -0.01 0.02 -0.00 -0.00 0.00 123 1 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.00 124 1 -0.00 0.00 -0.00 -0.02 0.04 0.02 -0.01 0.01 0.01 125 1 -0.00 -0.01 -0.00 0.64 0.49 -0.08 -0.05 -0.05 0.01 126 1 -0.02 -0.01 -0.00 -0.02 -0.03 0.02 -0.00 -0.01 0.00 127 1 0.00 0.01 0.00 -0.03 -0.00 0.02 -0.01 -0.01 0.00 128 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.04 129 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 130 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.11 0.09 -0.05 131 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.09 0.22 0.51 132 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.18 -0.01 0.19 133 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.11 -0.44 -0.45 134 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 135 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 136 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 0.05 137 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 138 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 139 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 140 1 0.00 -0.00 -0.01 0.01 -0.00 -0.03 -0.00 -0.00 0.00 141 1 -0.01 0.00 0.01 -0.02 0.01 0.02 0.00 -0.00 -0.00 142 1 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 143 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 144 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 145 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 146 6 0.02 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 147 8 0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 148 6 0.14 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 149 1 -0.21 -0.02 0.09 0.00 0.00 -0.00 0.00 -0.00 -0.00 150 1 -0.20 0.38 0.40 0.00 -0.00 -0.00 0.00 -0.00 -0.00 151 1 -0.07 -0.47 -0.38 0.00 0.01 0.01 0.00 0.00 0.00 152 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 153 1 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 154 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 229 230 231 A A A Frequencies -- 1021.9217 1034.8154 1040.7271 Red. masses -- 2.0803 2.9559 2.8467 Frc consts -- 1.2800 1.8649 1.8166 IR Inten -- 45.2911 21.2525 31.5373 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 2 1 0.02 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 6 1 0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 7 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.02 0.00 8 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 11 1 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.01 -0.03 12 7 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 14 1 -0.03 -0.03 0.01 0.00 -0.02 0.01 0.03 0.04 0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 8 -0.00 -0.00 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0.01 0.11 0.20 0.25 23 1 -0.06 -0.00 -0.03 -0.01 -0.00 -0.01 -0.35 -0.06 -0.22 24 16 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.01 26 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 27 7 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 28 1 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 29 6 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 30 1 -0.06 -0.02 0.05 0.00 0.00 -0.00 -0.03 -0.01 0.02 31 6 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 32 1 -0.00 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 33 1 0.03 0.06 -0.03 -0.00 -0.00 0.00 0.01 0.03 -0.02 34 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 35 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 7 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 38 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 39 6 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 1 0.00 0.00 0.00 0.01 -0.00 0.00 0.02 0.00 0.01 41 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.03 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 43 1 -0.01 -0.00 0.01 -0.02 0.00 0.00 -0.03 0.00 0.01 44 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 7 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 47 1 -0.01 -0.02 -0.00 0.01 0.01 0.01 0.01 0.02 0.01 48 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 49 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 50 1 -0.00 -0.01 -0.00 0.03 0.01 -0.01 0.06 0.02 -0.01 51 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 52 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 26 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 54 6 -0.02 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.01 55 6 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 56 6 -0.04 0.04 -0.04 0.00 -0.00 0.00 -0.00 0.01 0.00 57 6 -0.01 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 58 7 0.04 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 59 6 -0.02 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132 1 -0.00 -0.01 -0.01 -0.02 -0.10 -0.17 0.00 0.01 0.01 133 1 0.00 0.01 0.00 0.02 0.07 0.04 -0.00 -0.00 -0.00 134 7 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 135 1 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 136 1 -0.00 0.00 0.00 -0.04 0.01 0.00 0.00 -0.00 -0.00 137 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.02 0.03 0.06 138 8 0.00 -0.01 0.01 0.00 -0.00 0.00 0.04 -0.04 0.06 139 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.03 0.00 -0.06 140 1 -0.01 0.00 0.03 -0.00 0.00 0.01 -0.04 0.02 0.14 141 1 0.03 -0.01 -0.03 0.01 -0.00 -0.01 0.15 -0.05 -0.16 142 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.10 -0.05 -0.07 143 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 144 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.02 145 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 146 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 147 8 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 148 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 149 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 150 1 -0.01 0.03 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.00 151 1 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 152 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 153 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 154 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 235 236 237 A A A Frequencies -- 1057.0343 1064.5853 1065.6783 Red. masses -- 2.0497 1.9943 1.8438 Frc consts -- 1.3494 1.3317 1.2337 IR Inten -- 5.9646 12.7385 7.1538 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 1 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 5 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 6 1 0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.01 7 1 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 8 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 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0.01 0.00 -0.00 0.00 0.00 -0.00 66 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 67 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 69 7 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 70 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 71 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 72 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 73 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 74 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 75 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 76 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 77 7 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 78 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 79 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 80 6 -0.00 0.00 0.03 0.00 -0.00 0.01 -0.00 0.00 -0.01 81 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 82 6 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.01 83 6 0.03 -0.04 -0.01 0.00 -0.01 -0.00 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1 -0.01 0.00 -0.03 -0.01 0.00 -0.02 0.00 -0.00 0.00 103 1 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 104 1 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 105 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 106 1 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.00 0.01 107 1 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 108 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 109 1 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 110 1 0.13 0.12 0.01 0.03 0.04 -0.00 -0.05 -0.05 -0.00 111 1 -0.01 -0.22 0.02 -0.00 -0.05 0.00 0.00 0.08 -0.01 112 1 0.12 0.13 -0.04 0.03 0.03 -0.01 -0.05 -0.05 0.02 113 1 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 114 1 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 115 1 0.01 0.01 0.01 0.02 0.01 0.01 0.00 0.00 -0.00 116 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 117 1 -0.01 0.00 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 118 1 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 119 1 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 120 1 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0.00 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.00 0.00 139 6 -0.00 0.00 -0.01 -0.02 -0.03 -0.00 0.02 0.03 -0.00 140 1 -0.00 0.00 0.01 -0.01 0.08 0.06 0.01 -0.08 -0.05 141 1 0.01 -0.00 -0.02 0.03 0.06 0.07 -0.02 -0.06 -0.08 142 1 0.01 -0.00 -0.01 0.08 -0.03 -0.14 -0.08 0.02 0.13 143 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 144 1 0.01 -0.01 0.00 0.00 -0.03 0.01 0.02 -0.01 0.00 145 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 0.00 -0.00 146 6 -0.02 0.08 0.01 0.03 -0.07 0.06 -0.04 0.10 -0.11 147 8 0.07 0.03 0.02 -0.01 0.01 -0.01 -0.01 -0.03 0.02 148 6 -0.03 -0.07 0.01 -0.02 0.06 -0.05 0.05 -0.09 0.08 149 1 0.05 0.14 0.08 0.03 -0.27 -0.23 -0.08 0.42 0.37 150 1 0.02 -0.18 -0.31 0.07 0.07 0.26 -0.14 -0.04 -0.34 151 1 0.02 0.12 -0.06 -0.01 -0.04 0.20 0.00 -0.02 -0.37 152 7 0.00 -0.00 -0.00 0.03 0.01 0.02 0.02 0.00 0.01 153 1 -0.01 -0.00 -0.01 0.04 0.01 0.02 0.03 0.00 0.02 154 1 0.00 -0.00 0.01 0.03 0.02 0.02 0.02 0.01 0.01 238 239 240 A A A Frequencies -- 1067.5512 1068.7950 1069.4868 Red. masses -- 1.7275 1.5181 1.7423 Frc consts -- 1.1599 1.0218 1.1742 IR Inten -- 5.4809 8.3217 17.5169 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 0.01 -0.02 2 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.04 3 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 4 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 6 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.05 0.02 7 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 0.01 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 12 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.01 -0.00 -0.03 -0.04 0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 16 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 17 7 0.02 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 -0.04 0.03 0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 19 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 20 1 0.02 -0.02 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 21 6 -0.01 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 22 1 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 23 1 -0.03 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 24 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 7 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 0.03 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.00 -0.00 31 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 33 1 -0.01 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 34 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 36 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 37 7 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 39 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 40 1 -0.02 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 41 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 42 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 43 1 0.04 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 44 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 45 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 50 1 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 51 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 52 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 53 26 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 55 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 56 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 57 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 58 7 0.00 -0.00 0.00 -0.01 0.00 -0.03 0.00 -0.00 -0.00 59 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 60 6 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.00 0.00 0.00 61 6 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 62 6 -0.00 -0.00 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 63 6 -0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 64 6 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 65 6 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 66 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 67 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 69 7 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 70 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 71 6 -0.00 -0.00 0.00 -0.10 -0.08 0.01 -0.00 -0.00 0.00 72 6 -0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 73 6 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 74 6 0.01 0.00 -0.00 0.11 0.10 -0.01 0.00 0.00 -0.00 75 6 0.00 0.00 0.01 0.02 -0.00 0.01 0.00 -0.00 0.00 76 6 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 77 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 78 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 79 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 80 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 81 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 82 6 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 83 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 6 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 85 7 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 86 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 87 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 88 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 89 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 90 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 91 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 92 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 93 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 94 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 95 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 96 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.04 -0.07 97 1 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.05 -0.01 0.07 98 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.03 0.02 0.00 99 1 0.01 -0.00 0.00 0.02 -0.05 -0.02 0.01 -0.03 -0.02 100 1 0.01 -0.01 -0.00 -0.03 0.01 0.03 -0.03 0.02 0.02 101 1 -0.00 0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 -0.00 102 1 -0.02 0.00 -0.01 -0.37 0.04 -0.35 -0.01 0.00 -0.01 103 1 0.00 -0.01 0.03 0.14 -0.34 0.61 0.00 -0.01 0.02 104 1 -0.01 -0.00 -0.02 -0.25 -0.16 -0.21 -0.01 -0.00 -0.01 105 1 0.00 -0.00 0.00 -0.04 0.01 -0.01 -0.00 -0.00 0.00 106 1 0.00 -0.00 0.00 -0.06 0.05 -0.05 -0.00 0.00 -0.00 107 1 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.00 -0.00 0.00 108 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 109 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 110 1 0.02 0.02 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 111 1 -0.00 -0.03 0.00 -0.00 -0.02 0.01 -0.00 0.00 0.00 112 1 0.02 0.02 -0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 113 1 -0.02 -0.02 -0.00 -0.03 -0.06 -0.06 -0.00 -0.00 -0.00 114 1 0.02 0.01 0.02 0.01 -0.04 -0.02 0.00 0.00 0.00 115 1 -0.02 -0.02 -0.00 0.05 0.02 0.04 -0.00 -0.00 0.00 116 1 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 117 1 -0.00 0.00 -0.00 0.01 -0.01 0.03 -0.00 -0.00 -0.00 118 1 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 119 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 120 1 -0.00 -0.00 -0.00 0.07 0.03 -0.00 0.00 0.00 -0.00 121 1 0.00 0.00 -0.00 -0.02 -0.04 0.01 0.00 -0.00 -0.00 122 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 123 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 124 1 0.00 0.00 -0.00 0.01 0.05 0.02 -0.00 0.00 0.00 125 1 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 126 1 0.03 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 127 1 -0.01 -0.01 0.01 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 128 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.12 -0.11 0.09 129 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 130 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.11 0.08 -0.08 131 1 0.00 0.01 0.00 0.00 0.02 0.01 -0.11 -0.49 -0.20 132 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.07 0.39 0.55 133 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.27 -0.28 -0.03 134 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 135 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.02 136 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 137 6 -0.11 -0.14 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 138 8 0.02 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 139 6 0.09 0.13 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 140 1 0.05 -0.35 -0.25 -0.00 0.01 0.00 0.00 -0.00 -0.00 141 1 -0.08 -0.27 -0.34 -0.00 0.01 0.01 -0.00 -0.00 -0.00 142 1 -0.33 0.10 0.59 0.01 -0.00 -0.01 -0.00 0.00 0.01 143 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 144 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 145 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 146 6 0.01 -0.03 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 147 8 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 148 6 -0.01 0.03 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 149 1 0.02 -0.14 -0.12 -0.00 0.01 0.01 0.00 -0.01 -0.01 150 1 0.04 0.02 0.13 -0.00 -0.00 -0.01 0.00 -0.00 0.00 151 1 -0.00 -0.00 0.12 -0.00 -0.00 -0.01 0.00 0.00 0.01 152 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 153 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 154 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 241 242 243 A A A Frequencies -- 1070.7430 1073.7344 1075.8749 Red. masses -- 1.5026 1.4835 2.3599 Frc consts -- 1.0150 1.0077 1.6094 IR Inten -- 1.5280 0.2178 10.3313 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 7 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 12 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 23 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 30 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 32 1 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 33 1 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.02 -0.01 34 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 35 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 36 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 39 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 41 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 43 1 -0.02 0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.01 44 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 45 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 46 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 47 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 48 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 49 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 50 1 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 51 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 52 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 53 26 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 54 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.04 55 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 56 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.02 -0.00 57 6 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.00 58 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.03 0.02 -0.10 59 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.04 0.06 0.04 60 6 -0.00 0.00 -0.02 -0.00 0.00 -0.01 0.03 -0.00 0.12 61 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.07 0.08 62 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.04 -0.02 0.06 63 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.05 0.03 -0.09 64 6 -0.01 -0.00 0.02 -0.00 -0.00 0.01 0.04 0.01 -0.09 65 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.06 -0.05 0.05 66 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 67 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 68 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 69 7 -0.01 0.01 0.00 -0.00 0.00 0.00 0.05 -0.06 -0.02 70 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 71 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.02 0.01 72 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.02 0.04 73 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 74 6 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.05 -0.01 0.00 75 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.04 0.02 0.02 76 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.03 0.00 -0.00 77 7 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 78 6 -0.02 -0.02 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.02 79 6 0.10 0.08 -0.00 0.00 0.00 -0.00 0.02 0.03 0.01 80 6 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.03 81 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 82 6 -0.11 -0.10 0.01 -0.00 -0.00 0.00 -0.03 -0.03 -0.02 83 6 -0.00 -0.02 -0.02 -0.00 0.00 -0.00 0.02 0.01 0.00 84 6 0.00 0.01 0.02 0.00 -0.00 0.00 -0.04 -0.00 -0.02 85 7 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.03 0.04 0.00 86 6 0.00 -0.00 -0.01 0.02 0.02 -0.01 0.01 -0.01 0.02 87 6 0.00 0.00 0.00 -0.10 -0.08 0.01 -0.00 -0.01 0.01 88 6 0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 89 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 90 6 -0.01 0.00 0.00 0.12 0.10 -0.01 0.01 0.01 -0.01 91 6 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 92 6 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 93 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 94 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 95 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 96 1 -0.01 0.01 -0.04 0.12 -0.35 0.55 0.01 -0.03 0.04 97 1 0.02 -0.00 -0.00 -0.40 0.11 -0.49 -0.04 0.01 -0.05 98 1 0.02 -0.00 0.02 -0.23 -0.19 0.01 -0.03 -0.01 -0.01 99 1 -0.13 0.48 0.31 -0.01 0.01 0.00 0.02 0.07 0.07 100 1 0.48 -0.32 -0.37 0.00 -0.00 -0.01 0.16 -0.13 -0.09 101 1 0.15 0.27 0.00 0.00 0.00 -0.00 0.00 0.10 0.04 102 1 -0.05 0.01 -0.05 -0.00 -0.00 0.00 0.11 0.01 0.01 103 1 0.02 -0.04 0.08 0.00 -0.00 0.01 -0.03 0.08 -0.23 104 1 -0.03 -0.02 -0.02 -0.00 0.00 -0.01 0.11 -0.00 0.13 105 1 0.03 -0.02 0.02 0.02 -0.01 0.01 -0.24 0.07 -0.02 106 1 0.03 -0.03 0.02 0.02 -0.01 0.01 -0.32 0.26 -0.27 107 1 -0.01 0.01 -0.02 -0.00 0.01 -0.01 0.04 -0.15 0.20 108 1 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.01 109 1 0.01 -0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 110 1 0.01 0.09 -0.03 -0.01 -0.00 -0.00 0.07 -0.03 0.04 111 1 -0.00 0.00 -0.04 0.00 0.01 -0.00 -0.01 -0.16 0.05 112 1 -0.00 -0.06 -0.01 -0.01 -0.01 0.00 0.08 0.15 -0.01 113 1 0.02 0.01 -0.00 0.00 0.00 0.00 -0.03 -0.07 -0.08 114 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.07 -0.05 115 1 0.02 0.02 0.00 -0.01 -0.00 -0.00 0.08 0.04 0.05 116 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 0.00 0.06 117 1 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.06 -0.04 0.11 118 1 0.01 0.01 -0.00 -0.00 -0.02 -0.00 -0.01 0.04 0.02 119 1 -0.01 -0.01 0.01 -0.01 -0.03 -0.00 0.01 0.02 -0.00 120 1 -0.05 -0.02 0.00 -0.02 -0.01 0.00 0.33 0.10 -0.01 121 1 0.01 0.03 -0.01 0.01 0.01 -0.01 -0.10 -0.18 0.05 122 1 -0.00 0.00 -0.01 0.03 0.03 -0.00 0.04 -0.04 -0.03 123 1 -0.02 -0.03 0.00 0.00 -0.00 0.00 -0.04 0.04 -0.04 124 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.06 0.09 0.05 125 1 -0.01 0.01 -0.00 0.00 0.00 0.00 0.01 -0.05 -0.00 126 1 0.05 0.04 -0.03 -0.01 0.00 -0.00 0.11 -0.01 0.05 127 1 0.00 0.01 -0.00 -0.00 0.00 0.00 0.05 -0.04 -0.06 128 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 129 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 130 6 0.01 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 131 1 -0.01 -0.03 -0.01 -0.01 -0.06 -0.02 -0.00 -0.01 -0.00 132 1 -0.00 0.02 0.03 -0.01 0.04 0.06 -0.00 0.01 0.01 133 1 -0.01 -0.01 -0.00 -0.03 -0.03 -0.00 -0.01 -0.00 0.00 134 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 135 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 136 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 137 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 138 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 139 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 140 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 141 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 142 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 143 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 144 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 145 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 146 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 147 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 148 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 149 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 150 1 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 0.01 151 1 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 152 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 153 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 154 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 1081.5748 1082.8852 1084.1079 Red. masses -- 2.0963 1.6532 1.7867 Frc consts -- 1.4448 1.1422 1.2372 IR Inten -- 27.0720 2.0893 32.0092 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 12 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.01 0.03 0.01 0.01 0.02 0.00 0.00 0.01 -0.00 15 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 7 -0.04 0.02 -0.02 0.01 -0.00 0.00 -0.01 0.01 -0.00 18 1 -0.07 0.09 0.01 0.01 -0.01 -0.00 -0.02 0.03 0.00 19 6 0.07 -0.07 0.02 -0.01 0.01 -0.00 0.02 -0.03 0.01 20 1 0.13 -0.10 0.01 -0.02 0.02 -0.00 0.04 -0.03 0.00 21 6 -0.01 0.06 -0.05 0.00 -0.01 0.01 -0.00 0.02 -0.02 22 1 -0.06 0.14 0.08 0.01 -0.02 -0.01 -0.02 0.05 0.03 23 1 -0.10 -0.09 -0.07 0.02 0.01 0.01 -0.03 -0.03 -0.02 24 16 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 25 6 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 26 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 7 0.01 0.01 0.01 0.01 0.02 0.02 -0.01 -0.02 -0.02 28 1 0.01 0.01 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.02 29 6 -0.03 -0.01 -0.00 -0.04 -0.01 -0.01 0.04 0.01 0.01 30 1 -0.06 -0.01 0.03 -0.07 -0.01 0.04 0.07 0.01 -0.04 31 6 0.03 0.00 0.01 0.04 -0.00 0.01 -0.04 0.00 -0.01 32 1 0.01 -0.07 -0.01 0.02 -0.10 -0.01 -0.02 0.10 0.01 33 1 0.04 0.09 -0.05 0.05 0.12 -0.07 -0.06 -0.13 0.07 34 16 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 35 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 36 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 37 7 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 38 1 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 39 6 0.01 0.01 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 40 1 0.02 -0.00 0.02 0.01 -0.00 0.01 0.00 0.00 -0.00 41 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.03 0.02 -0.02 0.02 0.01 -0.01 -0.00 0.00 -0.00 43 1 -0.06 0.00 0.02 -0.03 0.00 0.01 -0.00 0.00 0.00 44 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 45 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 47 1 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 48 7 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 49 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 50 1 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.01 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 53 26 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 54 6 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.02 55 6 0.00 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.00 0.00 56 6 0.02 -0.03 0.01 -0.01 0.01 0.00 0.01 -0.02 -0.00 57 6 -0.00 0.00 0.02 0.00 -0.00 0.02 -0.00 0.00 -0.03 58 7 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.03 59 6 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 60 6 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.00 -0.02 0.06 61 6 -0.02 -0.01 -0.00 0.08 0.06 0.00 0.08 0.05 0.02 62 6 -0.00 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.02 63 6 0.02 0.01 0.00 -0.09 -0.07 -0.01 -0.07 -0.07 -0.04 64 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.02 0.02 -0.04 65 6 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.02 66 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 67 8 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-0.00 0.00 55 6 -0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 56 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 57 6 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 58 7 -0.04 0.06 0.11 0.01 -0.02 -0.06 -0.00 -0.00 -0.01 59 6 0.04 -0.05 -0.05 -0.02 0.02 0.02 -0.00 0.00 0.00 60 6 0.03 -0.04 0.07 -0.01 0.01 -0.02 -0.00 0.00 -0.00 61 6 0.01 -0.02 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 62 6 -0.03 0.03 -0.04 0.02 -0.02 0.03 0.00 -0.00 0.00 63 6 0.01 -0.01 -0.04 -0.02 0.01 0.01 -0.00 0.00 0.00 64 6 -0.03 0.02 -0.03 0.02 -0.00 0.00 0.00 -0.00 -0.00 65 6 -0.00 -0.02 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 66 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 67 8 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 68 8 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 69 7 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 70 6 0.02 -0.02 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 71 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 72 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 73 6 0.00 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0.01 0.00 0.00 0.00 92 6 0.03 0.03 0.05 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 93 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 94 8 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 95 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 -0.02 -0.05 -0.23 0.00 0.01 0.04 0.00 -0.00 -0.00 97 1 0.01 0.00 -0.25 0.00 -0.00 0.05 0.00 -0.00 -0.01 98 1 0.08 -0.09 0.17 -0.01 0.01 -0.02 0.01 -0.01 0.01 99 1 0.02 -0.05 -0.03 0.00 -0.00 0.00 0.02 -0.02 -0.01 100 1 -0.04 0.02 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.01 101 1 -0.01 -0.03 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 102 1 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.00 0.01 103 1 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 104 1 -0.01 -0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 105 1 -0.12 0.08 -0.07 0.06 -0.02 0.00 0.00 -0.00 0.00 106 1 -0.07 0.08 -0.01 0.06 -0.05 0.03 0.00 -0.00 -0.00 107 1 0.05 -0.03 0.10 -0.03 0.04 -0.07 -0.00 0.00 -0.00 108 1 -0.05 0.09 -0.02 0.02 -0.04 0.01 0.00 -0.01 0.00 109 1 0.17 -0.21 0.04 -0.04 0.06 -0.01 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-0.00 -0.00 0.00 146 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 147 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 148 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 149 1 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 150 1 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 151 1 -0.00 -0.02 -0.03 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 152 7 0.01 0.00 0.00 0.02 0.00 0.02 -0.00 -0.00 -0.00 153 1 0.01 0.01 0.01 0.05 0.02 0.03 -0.00 -0.00 -0.00 154 1 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 250 251 252 A A A Frequencies -- 1111.7804 1114.1413 1117.2612 Red. masses -- 2.0918 1.9966 2.3716 Frc consts -- 1.5234 1.4603 1.7442 IR Inten -- 63.1045 77.6931 52.8026 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.01 0.01 0.05 -0.00 -0.01 -0.03 2 1 -0.00 0.00 0.01 0.02 0.02 0.11 -0.00 -0.01 -0.06 3 6 -0.00 -0.01 -0.00 -0.03 0.02 -0.09 0.01 -0.00 0.05 4 1 -0.00 0.00 -0.00 -0.03 -0.06 -0.07 0.01 0.03 0.04 5 6 0.00 -0.00 0.00 0.04 -0.02 0.02 -0.02 0.01 -0.01 6 1 0.00 -0.00 0.00 0.05 -0.10 0.09 -0.02 0.06 -0.04 7 1 -0.00 0.01 -0.00 -0.03 0.19 -0.07 0.01 -0.10 0.03 8 6 -0.00 0.00 -0.00 -0.04 -0.02 0.03 0.02 0.01 -0.01 9 7 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.01 10 6 -0.00 -0.00 0.00 0.07 -0.02 -0.09 -0.02 0.01 0.03 11 1 -0.01 -0.00 0.01 0.24 0.11 -0.22 -0.09 -0.04 0.08 12 7 0.00 0.00 -0.00 -0.07 -0.10 0.02 0.03 0.04 -0.01 13 6 0.00 -0.00 -0.00 -0.01 0.08 0.06 -0.00 -0.03 -0.02 14 1 -0.01 -0.01 -0.01 0.26 0.60 0.12 -0.11 -0.23 -0.04 15 6 0.01 0.00 -0.01 -0.00 -0.02 0.04 -0.00 0.01 -0.01 16 8 0.01 -0.01 -0.02 -0.02 0.03 0.05 0.01 -0.01 -0.01 17 7 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.00 -0.02 18 1 0.04 -0.02 -0.03 0.02 -0.01 -0.01 0.04 -0.02 -0.04 19 6 -0.03 0.02 0.02 -0.01 0.01 0.01 -0.03 0.02 0.02 20 1 -0.01 0.02 0.04 -0.01 0.01 0.02 -0.01 0.03 0.04 21 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 22 1 0.04 -0.02 0.02 0.02 -0.01 0.01 0.05 -0.02 0.03 23 1 -0.04 0.00 -0.03 -0.02 0.00 -0.01 -0.06 -0.01 -0.04 24 16 -0.00 0.00 -0.01 -0.00 0.00 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0.01 43 1 -0.02 -0.00 0.00 0.02 0.00 -0.01 0.01 -0.00 -0.00 44 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 45 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 6 0.00 -0.01 -0.01 -0.00 0.02 0.02 0.00 0.01 0.01 47 1 -0.01 -0.01 -0.01 0.04 0.06 0.04 0.02 0.03 0.02 48 7 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 49 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 50 1 -0.02 -0.00 0.01 0.10 0.02 -0.04 0.05 0.01 -0.02 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 52 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 53 26 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 54 6 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 55 6 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 56 6 0.02 -0.02 -0.00 0.01 -0.01 0.00 0.02 -0.03 0.01 57 6 0.00 -0.01 -0.03 -0.00 0.00 0.01 -0.00 0.01 0.03 58 7 0.00 -0.01 -0.03 0.00 0.01 0.02 -0.02 0.02 0.04 59 6 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.02 -0.02 -0.02 60 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 61 6 0.00 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0.00 0.05 -0.04 -0.00 80 6 -0.01 0.06 0.02 0.01 -0.02 -0.01 0.04 -0.09 -0.03 81 6 -0.02 0.02 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.02 82 6 0.01 0.00 -0.03 -0.01 0.01 0.00 -0.03 0.02 0.01 83 6 -0.05 -0.10 -0.07 0.01 0.03 0.01 0.04 0.10 0.05 84 6 0.05 0.05 0.09 -0.00 -0.01 -0.02 -0.04 -0.05 -0.07 85 7 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.01 -0.02 -0.03 86 6 0.01 -0.02 -0.02 -0.00 0.00 0.01 -0.02 0.02 0.01 87 6 -0.00 -0.00 -0.03 -0.00 0.00 0.01 0.00 -0.00 0.03 88 6 -0.01 0.01 -0.03 0.00 -0.00 0.01 0.02 -0.02 0.04 89 6 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.02 90 6 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.01 0.00 -0.02 91 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 92 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 93 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 94 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 95 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 96 1 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.02 97 1 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.01 0.01 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116 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.01 117 1 -0.03 -0.00 -0.01 0.02 0.00 0.01 0.07 0.00 0.04 118 1 -0.02 -0.06 -0.01 0.00 0.01 0.00 0.03 0.09 0.02 119 1 0.01 0.07 -0.00 -0.00 -0.02 -0.00 -0.02 -0.10 0.01 120 1 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.02 0.02 0.01 121 1 0.03 -0.00 -0.01 -0.02 0.01 0.01 -0.07 0.01 0.03 122 1 0.04 -0.05 -0.07 -0.01 0.01 0.01 -0.05 0.06 0.08 123 1 0.05 -0.05 0.07 0.03 -0.02 0.04 0.06 -0.07 0.11 124 1 -0.00 0.00 0.02 0.02 -0.02 -0.02 0.03 -0.04 -0.02 125 1 0.01 -0.01 0.03 0.00 0.01 -0.02 -0.04 0.03 -0.06 126 1 0.11 0.08 -0.11 -0.05 0.00 0.00 -0.18 -0.02 0.04 127 1 -0.06 -0.16 0.06 -0.02 -0.05 0.03 -0.06 -0.14 0.07 128 6 0.00 0.00 0.00 0.00 0.00 0.03 -0.00 -0.00 -0.01 129 8 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 130 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.00 0.01 131 1 0.00 0.01 0.01 0.00 -0.01 0.04 -0.00 -0.00 -0.03 132 1 0.00 -0.01 -0.00 0.03 -0.00 0.03 -0.02 0.01 -0.01 133 1 0.00 -0.00 -0.01 0.00 -0.09 -0.09 -0.01 0.05 0.05 134 7 -0.01 0.01 0.02 0.02 -0.04 -0.07 -0.01 0.01 0.02 135 1 -0.10 -0.05 0.06 0.25 0.14 -0.17 -0.06 -0.04 0.04 136 1 0.06 -0.01 -0.06 -0.14 0.02 0.13 0.03 -0.01 -0.03 137 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 138 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 139 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 140 1 -0.01 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 0.04 141 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.02 142 1 0.00 -0.00 0.02 0.00 -0.00 0.01 0.01 -0.00 0.02 143 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 144 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 145 1 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 146 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 147 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 148 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 149 1 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 150 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 151 1 -0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.02 0.02 152 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 154 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 253 254 255 A A A Frequencies -- 1121.8884 1126.4555 1126.6536 Red. masses -- 4.0378 2.7336 2.1066 Frc consts -- 2.9943 2.0437 1.5754 IR Inten -- 23.3474 117.6579 24.3756 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.01 0.02 -0.07 -0.14 0.00 -0.00 -0.01 2 1 0.00 0.00 0.01 0.03 -0.06 -0.24 0.00 -0.00 -0.02 3 6 -0.00 -0.00 -0.01 0.02 0.04 0.22 0.00 0.00 0.02 4 1 -0.00 -0.01 -0.01 0.02 0.14 0.18 0.00 0.01 0.01 5 6 0.00 -0.00 0.00 -0.02 0.07 -0.07 -0.00 0.00 -0.00 6 1 0.00 -0.02 0.01 -0.03 0.33 -0.04 -0.00 0.02 -0.00 7 1 -0.00 0.02 -0.01 -0.01 -0.35 0.09 -0.00 -0.02 0.01 8 6 -0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.07 -0.00 -0.09 0.01 -0.00 -0.01 11 1 -0.01 -0.01 0.01 0.28 0.16 -0.25 0.02 0.01 -0.02 12 7 0.00 -0.00 -0.00 -0.06 -0.07 0.03 -0.00 -0.01 0.00 13 6 0.00 0.00 -0.00 -0.06 0.06 0.11 -0.00 0.00 0.01 14 1 0.00 -0.00 -0.00 0.09 0.34 0.15 0.01 0.02 0.01 15 6 -0.00 -0.00 0.00 0.01 0.03 -0.04 0.00 0.00 -0.00 16 8 -0.00 0.00 0.00 0.01 -0.04 -0.04 0.00 -0.00 -0.00 17 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.06 -0.02 -0.12 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.13 -0.04 -0.17 19 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.09 0.09 0.15 20 1 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.12 0.10 0.12 21 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 -0.04 -0.00 22 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.16 -0.01 0.14 23 1 0.01 0.00 0.00 0.01 0.00 0.01 -0.25 -0.06 -0.20 24 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 25 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 26 8 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.03 -0.03 0.06 27 7 -0.01 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.06 0.03 0.07 -0.00 0.00 0.01 -0.00 0.00 -0.00 29 6 0.02 0.08 -0.08 0.00 0.00 -0.01 -0.00 0.00 0.00 30 1 0.05 0.07 -0.12 0.00 0.00 -0.01 -0.00 0.00 0.00 31 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.08 -0.08 0.05 -0.01 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.04 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 34 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 6 0.01 -0.08 0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 36 8 -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 37 7 0.01 -0.21 0.04 0.00 -0.01 0.00 -0.00 -0.01 -0.00 38 1 0.08 -0.35 0.14 -0.00 -0.01 0.00 0.01 -0.02 0.00 39 6 -0.12 0.29 -0.22 -0.00 0.01 -0.01 -0.00 0.01 -0.00 40 1 -0.22 0.38 -0.30 -0.01 0.01 -0.01 -0.02 0.01 -0.00 41 6 0.11 -0.04 0.16 0.00 -0.00 0.00 0.01 -0.00 0.00 42 1 0.36 -0.01 0.17 0.01 0.00 0.00 0.00 0.01 -0.00 43 1 -0.16 -0.03 0.07 -0.01 -0.00 0.01 -0.01 -0.00 0.00 44 6 -0.01 0.01 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 45 7 0.01 0.02 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 46 6 -0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.00 47 1 -0.04 -0.06 -0.04 0.01 0.01 0.01 -0.00 -0.01 -0.00 48 7 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 49 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 50 1 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 -0.00 0.00 51 6 -0.00 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 52 8 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 53 26 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 54 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 55 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 56 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 7 0.00 0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 59 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 61 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 62 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 63 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 64 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 65 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 66 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 68 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 69 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 70 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 71 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 72 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 73 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 74 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 75 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.02 76 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.01 77 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 78 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 79 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 80 6 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 81 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 82 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 83 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 84 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 86 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 87 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 88 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 89 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 90 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 91 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 92 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 93 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 94 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 96 1 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 97 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 98 1 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 99 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 100 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 101 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 102 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.05 103 1 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.01 104 1 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.03 105 1 -0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 106 1 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 107 1 0.00 -0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 0.02 108 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 109 1 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 110 1 0.00 0.01 -0.00 -0.00 0.02 -0.01 0.00 0.01 -0.00 111 1 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 112 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 113 1 -0.00 0.00 0.01 -0.01 0.01 0.01 0.06 0.08 0.06 114 1 0.00 0.01 0.01 0.01 0.02 0.01 -0.03 0.03 -0.01 115 1 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 -0.04 116 1 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 117 1 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 118 1 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 119 1 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 120 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 121 1 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 122 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 123 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 124 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 125 1 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 126 1 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 127 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.04 -0.01 128 6 0.00 0.00 0.00 -0.02 -0.01 -0.05 -0.00 -0.00 -0.00 129 8 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 130 6 -0.00 0.00 -0.00 0.05 -0.02 0.06 0.00 -0.00 0.00 131 1 0.00 0.00 0.01 -0.01 -0.02 -0.14 -0.00 -0.00 -0.01 132 1 0.01 -0.00 0.00 -0.08 0.03 -0.04 -0.01 0.00 -0.00 133 1 0.00 -0.01 -0.01 -0.03 0.20 0.21 -0.00 0.01 0.01 134 7 0.00 -0.00 -0.00 -0.02 0.01 0.05 -0.00 0.00 0.00 135 1 0.01 0.01 -0.01 -0.14 -0.09 0.11 -0.01 -0.01 0.01 136 1 -0.01 0.00 0.00 0.05 -0.01 -0.02 0.00 -0.00 -0.00 137 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.02 138 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 139 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.03 0.00 140 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.06 0.01 0.17 141 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.08 -0.03 -0.09 142 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.02 0.08 143 7 -0.00 -0.00 0.01 -0.00 -0.00 0.02 0.02 0.01 -0.11 144 1 0.00 0.03 -0.02 0.04 0.03 -0.04 -0.28 -0.19 0.24 145 1 -0.04 -0.04 -0.00 -0.07 -0.08 -0.01 0.42 0.48 0.04 146 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 147 8 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 148 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 149 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 150 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 151 1 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 152 7 0.02 0.01 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 153 1 0.14 0.12 0.10 0.00 0.00 0.00 -0.00 0.00 -0.00 154 1 -0.02 0.03 -0.10 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 256 257 258 A A A Frequencies -- 1128.9187 1145.7075 1146.3213 Red. masses -- 1.9964 2.4736 2.5945 Frc consts -- 1.4991 1.9131 2.0087 IR Inten -- 8.9189 23.0443 4.5974 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 2 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 4 1 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 -0.00 0.02 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 7 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 0.02 0.01 -0.02 -0.02 -0.01 0.02 -0.00 0.00 -0.00 12 7 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 14 1 0.01 0.03 0.01 -0.02 -0.05 -0.01 -0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 7 -0.06 0.00 0.08 -0.01 -0.00 0.02 -0.00 -0.00 0.00 18 1 -0.16 0.06 0.14 -0.02 -0.01 0.02 -0.00 -0.00 0.00 19 6 0.12 -0.02 -0.09 0.01 0.00 -0.02 0.00 -0.00 -0.00 20 1 0.00 -0.06 -0.26 0.02 -0.01 -0.04 0.01 -0.00 -0.00 21 6 -0.05 0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.00 22 1 -0.21 -0.02 -0.19 0.00 -0.02 -0.02 0.00 -0.00 -0.00 23 1 0.20 0.07 0.16 0.05 0.03 0.04 0.01 0.00 0.01 24 16 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 25 6 -0.06 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 8 -0.03 -0.04 0.11 -0.00 -0.00 0.01 0.00 0.00 -0.00 27 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.09 -0.14 28 1 0.00 -0.00 -0.01 -0.02 0.02 0.04 0.14 -0.18 -0.32 29 6 -0.00 0.00 0.00 0.02 -0.02 -0.02 -0.12 0.13 0.20 30 1 -0.00 0.00 0.00 0.01 -0.03 -0.02 -0.10 0.21 0.17 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.11 0.01 -0.05 32 1 0.00 0.00 -0.00 -0.04 -0.04 0.02 0.29 0.29 -0.15 33 1 -0.00 -0.01 0.00 0.03 0.05 -0.03 -0.21 -0.42 0.21 34 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 35 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.03 36 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 37 7 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 38 1 0.01 -0.02 0.01 0.00 0.01 -0.01 0.02 -0.07 0.08 39 6 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.01 40 1 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.04 0.05 -0.03 41 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 42 1 0.01 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 0.01 43 1 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.03 0.00 -0.00 44 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 45 7 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.00 48 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 49 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 50 1 0.01 0.00 -0.01 0.05 0.01 -0.02 0.02 0.00 -0.01 51 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 52 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 53 26 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 54 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 55 6 0.00 -0.00 0.00 -0.01 0.01 -0.04 -0.00 0.00 -0.01 56 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 57 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 58 7 -0.01 0.01 0.00 0.07 -0.07 0.05 0.02 -0.02 0.01 59 6 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.00 0.01 -0.00 60 6 0.01 -0.01 0.00 -0.07 0.09 -0.01 -0.02 0.02 0.00 61 6 0.01 -0.01 -0.00 -0.07 0.09 0.04 -0.01 0.01 0.01 62 6 0.00 -0.00 -0.01 -0.06 0.07 0.02 -0.01 0.01 0.00 63 6 -0.01 0.01 0.00 0.07 -0.08 -0.03 0.01 -0.01 -0.01 64 6 -0.01 0.00 0.00 0.05 -0.04 -0.03 0.01 -0.01 -0.01 65 6 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 66 6 -0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.01 -0.00 67 8 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 68 8 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 69 7 0.00 -0.00 -0.01 -0.01 0.02 0.09 0.01 -0.01 -0.00 70 6 -0.00 0.01 0.01 0.05 -0.06 -0.04 0.01 -0.01 -0.00 71 6 -0.01 0.02 0.00 0.04 -0.06 -0.09 0.01 -0.01 -0.00 72 6 -0.02 0.01 0.01 0.00 -0.02 -0.08 0.00 -0.00 -0.00 73 6 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 0.00 74 6 0.01 -0.01 -0.00 -0.03 0.04 0.06 -0.01 0.01 0.00 75 6 0.04 -0.00 0.02 0.00 0.05 0.07 -0.01 0.01 0.01 76 6 -0.02 0.01 -0.02 -0.01 -0.00 -0.05 0.00 -0.00 -0.01 77 7 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.01 78 6 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 79 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.03 80 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.02 81 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 82 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 83 6 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.03 84 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 85 7 0.00 -0.00 0.00 -0.02 0.02 -0.03 0.00 -0.00 0.02 86 6 -0.00 0.00 -0.00 0.00 0.00 0.03 0.00 -0.00 -0.01 87 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 88 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 89 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 90 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 91 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 92 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 93 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 94 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 95 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 -0.00 -0.00 -0.01 -0.00 0.02 0.02 0.00 -0.01 -0.02 97 1 0.00 -0.00 -0.01 -0.01 0.00 0.02 0.01 -0.00 -0.03 98 1 0.00 -0.00 0.01 -0.02 0.02 -0.05 0.02 -0.02 0.05 99 1 0.00 -0.00 0.00 -0.03 0.03 0.00 0.06 -0.06 -0.01 100 1 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.03 101 1 -0.01 0.01 0.01 0.03 -0.03 -0.04 -0.06 0.04 0.06 102 1 0.00 -0.01 0.07 0.03 0.03 -0.19 0.00 0.01 -0.03 103 1 -0.01 0.03 0.02 0.06 -0.11 -0.07 0.01 -0.01 -0.01 104 1 -0.02 0.04 -0.04 0.12 -0.17 0.25 0.01 -0.02 0.03 105 1 0.03 -0.02 0.01 -0.29 0.19 -0.13 -0.05 0.03 -0.02 106 1 0.01 -0.02 -0.01 -0.12 0.18 0.11 -0.02 0.03 0.02 107 1 -0.02 0.01 -0.03 0.18 -0.10 0.34 0.03 -0.02 0.06 108 1 -0.00 0.01 -0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 109 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.01 0.03 -0.00 110 1 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.02 0.08 -0.03 111 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.03 112 1 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.01 -0.05 -0.02 113 1 -0.06 -0.08 -0.07 -0.11 -0.06 -0.01 -0.01 0.00 0.01 114 1 0.03 -0.03 0.01 0.05 0.06 0.07 0.01 0.02 0.02 115 1 0.03 -0.01 0.05 -0.09 -0.08 -0.02 -0.03 -0.02 -0.01 116 1 -0.01 0.00 -0.00 0.16 0.01 0.06 0.04 0.00 0.01 117 1 0.02 0.00 0.01 -0.25 -0.02 -0.13 -0.05 -0.00 -0.03 118 1 0.00 0.01 0.00 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 119 1 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.02 0.01 120 1 0.01 0.00 -0.00 -0.07 -0.01 0.02 -0.01 -0.01 -0.00 121 1 -0.02 0.01 0.01 0.18 -0.06 -0.09 0.03 -0.01 -0.02 122 1 -0.00 0.00 0.00 0.02 -0.03 -0.01 -0.02 0.03 0.02 123 1 0.00 -0.01 0.01 0.04 -0.04 0.08 -0.03 0.03 -0.07 124 1 0.01 -0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 -0.02 125 1 -0.00 0.00 -0.01 0.02 -0.01 0.02 0.01 -0.00 0.01 126 1 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.03 0.04 -0.07 127 1 -0.00 -0.05 0.00 -0.10 0.12 0.25 0.00 0.02 0.01 128 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 129 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 130 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 131 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 132 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 133 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 134 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 135 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 137 6 -0.03 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 138 8 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 139 6 0.04 -0.03 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 140 1 0.05 -0.01 -0.15 0.01 -0.00 -0.02 0.00 -0.00 -0.00 141 1 -0.07 0.02 0.07 -0.01 0.00 0.01 -0.00 0.00 0.00 142 1 -0.03 0.02 -0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.00 143 7 0.05 0.03 -0.12 0.00 0.00 -0.01 -0.00 0.00 0.00 144 1 -0.19 -0.17 0.20 -0.01 -0.01 0.01 0.01 0.01 -0.01 145 1 0.46 0.50 0.03 0.03 0.03 0.00 -0.01 -0.02 -0.00 146 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.04 -0.05 147 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 148 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.06 0.02 0.04 149 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.07 0.04 0.00 150 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.06 -0.08 -0.05 151 1 0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.01 0.17 0.17 152 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 153 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 259 260 261 A A A Frequencies -- 1154.6373 1165.3327 1170.9540 Red. masses -- 2.5731 2.2878 1.8419 Frc consts -- 2.0211 1.8305 1.4880 IR Inten -- 19.1837 4.8586 17.8254 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 1 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.00 0.00 0.01 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0.01 0.51 0.30 0.33 154 1 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.14 -0.12 -0.35 262 263 264 A A A Frequencies -- 1172.4640 1175.1346 1192.6253 Red. masses -- 2.3382 3.0050 3.6009 Frc consts -- 1.8938 2.4449 3.0176 IR Inten -- 10.6851 23.2254 5.3096 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 -0.01 -0.02 0.02 -0.01 -0.01 0.01 12 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 14 1 -0.00 0.00 -0.00 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0.08 -0.09 0.03 0.02 -0.01 0.04 88 6 -0.01 0.02 0.02 0.07 -0.08 -0.11 0.02 -0.03 -0.00 89 6 -0.00 0.00 0.00 0.01 -0.03 -0.07 0.01 -0.02 -0.02 90 6 0.01 -0.01 -0.01 -0.03 0.03 -0.02 -0.01 0.01 -0.02 91 6 0.01 -0.02 -0.00 -0.04 0.09 0.02 -0.01 0.03 -0.02 92 6 0.00 0.01 0.00 -0.01 -0.05 -0.01 0.00 -0.01 0.00 93 6 0.00 0.01 -0.01 -0.03 -0.01 0.04 -0.01 -0.01 0.02 94 8 0.00 0.00 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.01 95 8 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 96 1 0.00 0.02 0.04 -0.01 -0.03 -0.15 -0.01 0.02 -0.04 97 1 -0.01 0.00 0.05 0.00 -0.00 -0.17 -0.02 0.01 -0.04 98 1 -0.02 0.02 -0.05 0.01 -0.01 0.03 -0.02 0.02 -0.04 99 1 0.17 -0.11 0.02 -0.01 0.02 0.02 0.08 -0.07 -0.01 100 1 0.07 -0.12 0.08 -0.02 0.01 0.02 0.05 -0.06 0.01 101 1 -0.18 0.18 0.20 -0.04 0.05 0.05 -0.00 -0.01 -0.01 102 1 0.02 0.03 -0.18 0.00 -0.00 0.00 -0.04 0.03 -0.16 103 1 0.04 -0.07 -0.08 0.00 -0.00 0.00 -0.01 0.02 -0.11 104 1 0.08 -0.13 0.17 0.00 -0.00 0.01 -0.05 0.04 -0.09 105 1 0.10 -0.06 0.05 0.04 -0.03 0.03 0.02 0.00 -0.01 106 1 0.05 -0.07 -0.02 0.02 -0.02 0.01 0.00 -0.01 -0.03 107 1 -0.06 0.02 -0.11 -0.01 -0.01 -0.00 -0.02 0.02 -0.04 108 1 -0.02 0.11 -0.01 0.05 -0.42 0.01 0.03 -0.24 0.01 109 1 0.02 -0.09 0.01 -0.17 0.48 -0.06 -0.04 0.21 -0.03 110 1 -0.08 -0.03 -0.03 0.01 -0.02 0.01 -0.07 -0.03 -0.03 111 1 0.00 0.10 -0.05 -0.00 -0.02 0.02 0.00 0.09 -0.04 112 1 -0.07 -0.13 0.01 0.01 0.03 -0.00 -0.06 -0.10 0.02 113 1 -0.07 -0.01 0.04 -0.01 -0.00 0.00 -0.07 0.01 0.05 114 1 0.03 0.09 0.08 0.00 0.01 0.01 0.03 0.09 0.08 115 1 -0.11 -0.09 -0.05 -0.01 -0.01 -0.00 -0.11 -0.09 -0.05 116 1 -0.16 -0.01 -0.05 -0.12 -0.01 -0.05 0.03 -0.00 0.01 117 1 0.14 0.01 0.07 0.03 0.01 0.02 0.03 0.00 0.01 118 1 -0.01 0.02 0.01 0.04 -0.04 -0.03 0.04 -0.06 -0.05 119 1 0.02 -0.05 -0.03 -0.07 0.28 0.16 -0.03 0.03 0.05 120 1 0.02 0.01 -0.00 -0.09 0.04 0.04 0.07 -0.03 -0.04 121 1 -0.04 0.03 0.01 0.03 0.01 -0.01 -0.04 0.00 0.02 122 1 -0.02 0.02 0.00 0.16 -0.22 -0.17 -0.05 0.09 0.12 123 1 -0.10 0.10 -0.25 -0.06 0.05 -0.18 0.18 -0.18 0.40 124 1 -0.21 0.26 0.18 0.01 -0.01 -0.04 0.18 -0.22 -0.10 125 1 -0.03 0.03 -0.03 0.07 -0.06 0.02 0.04 -0.05 0.08 126 1 -0.11 0.18 -0.17 -0.00 -0.04 0.03 -0.09 0.17 -0.15 127 1 0.01 0.14 0.11 0.02 -0.01 -0.03 -0.04 0.19 0.20 128 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 129 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 130 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 131 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 132 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 133 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 134 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 135 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 136 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 137 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 138 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 139 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 140 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 141 1 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 142 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 143 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 144 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 145 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 146 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 147 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 148 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 149 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 150 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 151 1 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 152 7 0.01 0.00 0.04 0.00 0.00 0.02 0.00 -0.00 0.00 153 1 0.12 0.07 0.08 0.05 0.03 0.04 0.01 0.00 0.00 154 1 -0.03 -0.03 -0.08 -0.02 -0.01 -0.04 -0.00 -0.00 -0.00 265 266 267 A A A Frequencies -- 1200.6523 1205.6867 1206.5002 Red. masses -- 2.2693 1.6819 1.5427 Frc consts -- 1.9274 1.4405 1.3230 IR Inten -- 292.0565 26.0148 92.3751 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 2 1 0.02 0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.00 0.00 3 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.01 4 1 -0.00 -0.01 0.02 -0.00 -0.01 0.02 0.01 0.02 -0.05 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 6 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 7 1 -0.01 0.01 -0.01 -0.00 0.01 -0.01 0.02 -0.03 0.02 8 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 10 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.02 11 1 -0.04 -0.02 0.03 -0.02 -0.01 0.01 0.04 0.02 -0.04 12 7 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.02 0.03 13 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 14 1 0.02 0.05 0.01 0.01 0.01 -0.00 -0.03 -0.06 -0.01 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 20 1 0.01 -0.00 -0.00 0.03 -0.00 -0.00 0.01 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.01 0.00 0.01 0.03 -0.00 0.02 0.01 -0.00 0.01 23 1 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 7 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 28 1 0.03 -0.00 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 0.00 29 6 -0.01 -0.03 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 30 1 0.04 0.03 -0.04 -0.00 0.00 0.00 -0.02 -0.01 0.02 31 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.04 0.06 -0.03 -0.00 -0.01 0.00 -0.02 -0.02 0.01 33 1 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 34 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 6 0.00 0.02 -0.03 0.00 -0.00 0.00 -0.00 -0.01 0.01 36 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 37 7 0.02 0.05 0.03 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 38 1 0.08 -0.10 0.16 -0.00 0.00 -0.01 -0.03 0.04 -0.07 39 6 -0.04 -0.06 -0.06 0.00 0.00 0.00 0.02 0.02 0.03 40 1 0.07 -0.16 0.02 -0.00 0.01 -0.00 -0.04 0.07 -0.01 41 6 -0.01 0.04 0.04 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 42 1 0.29 -0.10 0.16 -0.02 0.00 -0.01 -0.12 0.04 -0.06 43 1 -0.15 0.01 -0.13 0.01 -0.00 0.01 0.08 -0.00 0.05 44 6 -0.01 -0.08 -0.06 0.00 0.00 0.00 -0.00 0.03 0.03 45 7 -0.01 0.05 0.05 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 46 6 0.02 -0.09 -0.08 -0.00 0.00 0.00 -0.01 0.03 0.02 47 1 -0.12 -0.21 -0.16 0.01 0.02 0.01 0.06 0.09 0.06 48 7 -0.08 0.09 0.11 0.00 -0.00 -0.00 0.02 -0.03 -0.03 49 6 0.07 0.02 -0.02 0.00 -0.00 -0.00 -0.02 -0.01 0.00 50 1 0.26 0.09 -0.09 -0.02 -0.01 0.00 -0.07 -0.03 0.02 51 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 8 -0.01 0.00 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.02 53 26 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 54 6 0.01 -0.01 -0.00 0.02 -0.02 0.01 0.02 -0.02 0.00 55 6 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 56 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.00 57 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 58 7 0.02 -0.02 0.02 -0.02 0.02 -0.03 0.04 -0.05 0.01 59 6 -0.01 0.01 0.01 0.02 -0.01 0.03 -0.04 0.04 0.01 60 6 0.02 -0.01 -0.02 -0.00 -0.02 0.01 0.01 0.02 -0.02 61 6 -0.01 0.01 -0.03 0.03 -0.03 0.01 -0.03 0.02 -0.03 62 6 -0.02 0.03 -0.01 0.01 -0.02 -0.01 -0.02 0.02 -0.00 63 6 0.01 -0.00 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.01 64 6 -0.02 -0.01 0.01 0.01 0.03 -0.01 -0.02 -0.04 0.02 65 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 66 6 -0.01 0.03 0.02 0.01 -0.03 -0.02 -0.02 0.05 0.03 67 8 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 68 8 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 69 7 -0.01 0.00 -0.01 -0.04 0.04 -0.01 -0.02 0.02 -0.01 70 6 -0.00 0.00 0.00 -0.00 0.01 0.03 0.00 0.00 0.02 71 6 0.01 -0.01 -0.01 0.02 -0.02 0.03 0.01 -0.02 0.00 72 6 0.00 -0.00 -0.01 0.03 -0.03 -0.01 0.01 -0.01 -0.02 73 6 -0.00 0.00 0.00 0.00 -0.01 -0.05 -0.00 0.00 -0.01 74 6 -0.00 0.00 0.00 -0.01 0.01 -0.02 -0.00 0.01 -0.00 75 6 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.00 0.01 0.01 76 6 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 77 7 -0.00 0.00 0.00 -0.00 0.01 0.05 -0.00 0.01 0.03 78 6 0.00 -0.00 -0.00 0.02 -0.03 0.01 0.01 -0.02 0.00 79 6 -0.00 0.00 0.00 0.02 -0.03 -0.03 0.01 -0.01 -0.02 80 6 -0.00 0.00 0.00 -0.01 0.00 -0.04 -0.01 0.01 -0.02 81 6 0.00 -0.00 -0.00 -0.03 0.04 -0.00 -0.01 0.01 -0.00 82 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.01 83 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.01 -0.01 0.01 84 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 85 7 -0.02 0.03 0.02 -0.02 0.03 0.05 -0.02 0.03 0.04 86 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 87 6 -0.00 -0.00 -0.02 0.01 -0.02 -0.07 -0.00 -0.00 -0.04 88 6 0.00 0.00 -0.02 0.00 0.00 -0.07 -0.00 0.01 -0.02 89 6 0.00 -0.01 -0.03 -0.01 0.01 -0.05 0.01 -0.01 -0.02 90 6 0.00 -0.00 0.01 0.00 0.00 0.03 0.00 -0.00 0.02 91 6 -0.00 -0.01 0.02 -0.01 -0.02 0.07 0.00 -0.01 0.03 92 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 93 6 0.00 0.01 -0.01 0.02 0.02 -0.03 0.01 0.01 -0.02 94 8 0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 95 8 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 96 1 0.00 -0.01 0.01 0.01 -0.04 -0.01 0.01 -0.02 0.01 97 1 0.00 -0.00 0.00 0.03 -0.01 -0.02 0.01 -0.01 0.01 98 1 0.01 -0.01 0.02 0.04 -0.04 0.09 0.02 -0.02 0.04 99 1 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.02 0.02 0.00 100 1 -0.00 -0.00 0.00 -0.03 0.03 0.01 -0.02 0.02 -0.00 101 1 -0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.00 -0.00 102 1 0.00 0.00 -0.02 -0.01 0.01 -0.05 -0.00 0.00 -0.03 103 1 0.00 -0.01 -0.00 -0.00 0.00 -0.04 0.00 -0.01 -0.02 104 1 0.00 -0.01 0.01 -0.01 0.00 -0.02 -0.00 -0.00 0.00 105 1 0.01 -0.02 0.03 0.03 -0.00 -0.01 -0.01 -0.01 0.02 106 1 0.01 -0.01 0.01 0.01 -0.02 -0.02 -0.00 0.01 0.02 107 1 0.01 -0.02 0.03 -0.03 0.02 -0.05 0.03 -0.03 0.07 108 1 -0.02 0.20 -0.01 -0.04 0.48 0.00 -0.02 0.23 -0.00 109 1 0.01 -0.14 0.03 0.06 -0.41 0.07 0.02 -0.19 0.03 110 1 -0.01 -0.00 -0.00 0.03 0.01 0.01 0.02 0.01 0.01 111 1 0.00 0.01 -0.00 -0.00 -0.04 0.02 -0.00 -0.02 0.01 112 1 -0.01 -0.01 0.00 0.02 0.04 -0.01 0.02 0.02 -0.00 113 1 -0.00 0.00 0.00 -0.03 -0.00 0.01 -0.01 -0.00 0.00 114 1 0.00 0.01 0.01 0.01 0.03 0.03 0.01 0.01 0.01 115 1 -0.01 -0.01 -0.00 -0.03 -0.03 -0.01 -0.01 -0.01 -0.00 116 1 -0.23 -0.03 -0.07 0.26 0.04 0.07 -0.44 -0.06 -0.12 117 1 0.26 0.02 0.09 -0.37 -0.02 -0.14 0.51 0.03 0.18 118 1 -0.05 0.09 0.06 -0.13 0.27 0.17 -0.06 0.08 0.06 119 1 0.01 0.03 -0.01 0.03 0.06 -0.04 0.02 0.05 -0.02 120 1 0.11 -0.06 -0.07 -0.25 0.11 0.13 0.28 -0.15 -0.16 121 1 -0.00 0.03 -0.01 0.03 -0.04 0.01 0.03 0.04 -0.04 122 1 -0.01 0.01 0.01 0.04 -0.06 -0.06 0.00 -0.00 -0.01 123 1 0.00 -0.00 -0.01 0.02 -0.02 0.02 0.01 -0.01 -0.01 124 1 0.05 -0.07 -0.06 0.01 -0.01 0.01 0.09 -0.11 -0.09 125 1 0.04 -0.06 0.08 0.06 -0.04 0.07 0.07 -0.10 0.16 126 1 0.00 0.00 -0.00 0.01 -0.06 0.05 0.03 -0.05 0.04 127 1 -0.02 0.01 0.03 0.00 0.07 0.06 -0.02 0.03 0.05 128 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 129 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 130 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 131 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 132 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 133 1 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 134 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 135 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 136 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 137 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 138 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 139 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 140 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 141 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 142 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 143 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 144 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 145 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 146 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 147 8 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 149 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 150 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 151 1 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 152 7 0.02 0.00 -0.07 -0.00 -0.00 0.00 -0.01 -0.00 0.02 153 1 -0.26 -0.16 -0.17 0.01 0.01 0.01 0.09 0.05 0.06 154 1 0.12 0.09 0.26 -0.00 -0.00 -0.01 -0.04 -0.03 -0.09 268 269 270 A A A Frequencies -- 1209.0562 1213.0639 1230.6425 Red. masses -- 3.4412 1.8215 1.5319 Frc consts -- 2.9639 1.5792 1.3669 IR Inten -- 37.1497 30.4613 41.4309 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.00 0.05 -0.08 -0.05 -0.00 0.00 0.00 2 1 0.02 0.00 -0.00 0.26 0.01 0.03 -0.01 0.00 -0.01 3 6 -0.01 0.01 0.00 -0.09 0.12 0.04 0.01 -0.01 0.00 4 1 -0.00 -0.01 0.03 -0.03 -0.23 0.49 -0.00 0.03 -0.04 5 6 0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.00 0.00 -0.00 6 1 0.00 -0.02 0.02 0.05 -0.47 0.26 -0.00 0.04 -0.01 7 1 -0.01 0.02 -0.01 -0.12 0.23 -0.16 0.00 -0.02 0.01 8 6 -0.00 -0.00 0.01 -0.03 0.02 0.09 -0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.02 -0.01 -0.03 0.00 0.00 -0.00 10 6 -0.01 0.00 0.01 -0.04 0.01 0.05 -0.01 0.00 0.01 11 1 -0.03 -0.01 0.02 -0.21 -0.14 0.19 -0.02 -0.01 0.02 12 7 0.01 -0.00 -0.01 0.03 -0.03 -0.06 0.01 -0.01 -0.02 13 6 -0.00 0.00 0.00 0.04 0.03 -0.03 -0.00 0.01 0.01 14 1 0.01 0.02 0.00 0.10 0.14 -0.02 0.01 0.03 0.01 15 6 0.00 -0.00 0.00 0.04 -0.00 0.00 -0.00 0.00 -0.00 16 8 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 17 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 18 1 0.01 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 19 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 20 1 0.07 -0.01 -0.01 -0.00 0.00 -0.00 0.05 -0.01 -0.00 21 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 0.07 -0.01 0.05 -0.00 -0.00 -0.00 0.04 -0.00 0.03 23 1 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 24 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 26 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 27 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.06 -0.06 28 1 0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.23 0.06 0.10 29 6 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.11 0.08 0.04 30 1 0.01 0.03 -0.01 -0.01 -0.01 0.01 -0.31 -0.13 0.49 31 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 32 1 0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.37 -0.44 0.28 33 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.14 0.13 -0.09 34 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 35 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.02 36 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 37 7 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 38 1 0.02 -0.03 0.05 -0.01 0.02 -0.04 0.00 0.04 -0.04 39 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 40 1 0.02 -0.04 0.01 -0.03 0.03 -0.01 -0.01 0.04 -0.03 41 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 42 1 0.07 -0.02 0.03 -0.06 0.02 -0.03 -0.05 -0.00 -0.00 43 1 -0.05 0.00 -0.02 0.05 -0.00 0.02 0.06 -0.00 -0.01 44 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.00 45 7 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 46 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.02 47 1 -0.02 -0.03 -0.02 0.02 0.03 0.02 -0.01 -0.04 -0.03 48 7 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.03 0.03 49 6 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 50 1 0.03 0.02 -0.00 0.01 -0.01 -0.01 0.07 0.01 -0.04 51 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 52 8 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 53 26 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 54 6 -0.02 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 6 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 56 6 0.02 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 57 6 -0.01 0.00 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 58 7 0.00 -0.01 -0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 59 6 -0.04 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 60 6 -0.02 0.03 0.03 -0.00 0.01 -0.00 0.00 -0.00 0.00 61 6 0.01 -0.01 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 62 6 0.03 -0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 63 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 64 6 0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 65 6 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 66 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 67 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 68 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 69 7 -0.06 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 70 6 0.00 0.00 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 71 6 0.03 -0.03 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 72 6 0.04 -0.05 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 73 6 -0.00 -0.01 -0.10 -0.00 0.00 0.01 0.00 -0.00 0.00 74 6 -0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 75 6 -0.03 0.03 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 76 6 0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 77 7 -0.01 0.04 0.19 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 78 6 0.07 -0.09 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 79 6 0.06 -0.08 -0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 80 6 -0.03 0.02 -0.11 -0.00 0.00 0.00 0.00 -0.00 0.00 81 6 -0.08 0.10 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 82 6 -0.03 0.04 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 83 6 0.04 -0.04 0.06 0.00 -0.00 0.00 0.01 -0.00 -0.00 84 6 -0.03 0.03 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 85 7 0.06 -0.07 -0.03 0.00 0.00 0.01 0.00 -0.00 -0.00 86 6 0.01 -0.02 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 87 6 -0.03 0.04 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 88 6 -0.03 0.03 0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 89 6 0.00 0.01 0.09 0.00 -0.00 -0.00 0.00 -0.00 0.00 90 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 91 6 0.02 0.01 -0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 92 6 0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 6 -0.00 -0.02 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 94 8 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 95 8 0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 96 1 -0.00 0.02 0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 97 1 -0.01 0.00 0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 98 1 -0.02 0.02 -0.04 0.00 -0.01 0.01 -0.00 0.00 -0.00 99 1 -0.07 0.09 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 100 1 -0.08 0.07 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 101 1 -0.05 0.07 0.06 0.01 -0.00 -0.01 0.00 -0.00 -0.00 102 1 -0.02 0.01 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 103 1 -0.01 0.02 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 104 1 -0.04 0.02 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 105 1 -0.02 0.02 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 106 1 -0.02 0.01 -0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.00 107 1 -0.01 0.01 -0.03 0.01 -0.01 0.01 -0.00 0.00 -0.00 108 1 0.05 -0.39 0.01 -0.00 0.02 0.00 -0.00 0.01 -0.00 109 1 -0.01 0.23 -0.05 0.01 -0.03 0.00 -0.01 0.01 -0.00 110 1 0.07 0.03 0.03 0.00 0.00 0.00 0.02 0.03 -0.00 111 1 -0.00 -0.09 0.04 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 112 1 0.06 0.09 -0.02 0.00 0.00 -0.00 0.02 -0.00 -0.01 113 1 -0.05 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 114 1 0.02 0.05 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 115 1 -0.06 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 116 1 0.07 -0.00 0.03 -0.08 -0.01 -0.02 0.00 0.00 0.00 117 1 0.08 0.00 0.04 0.09 0.01 0.03 -0.00 -0.00 -0.00 118 1 0.11 -0.29 -0.17 -0.01 0.01 0.01 0.00 -0.01 -0.00 119 1 -0.00 -0.10 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 120 1 0.19 -0.07 -0.09 0.05 -0.03 -0.03 -0.00 0.00 0.00 121 1 -0.08 0.02 0.03 0.02 0.00 -0.01 -0.00 0.00 0.00 122 1 0.13 -0.19 -0.19 -0.01 0.02 0.01 -0.00 -0.00 -0.00 123 1 -0.00 -0.00 -0.11 -0.00 0.00 0.00 -0.01 0.01 -0.01 124 1 0.02 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 125 1 -0.07 0.06 -0.07 0.01 -0.01 0.03 -0.00 0.01 -0.01 126 1 0.09 -0.21 0.18 0.00 0.00 0.00 -0.05 -0.02 -0.02 127 1 0.04 0.11 0.07 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 128 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 129 8 -0.00 0.00 0.00 -0.03 0.03 -0.00 0.00 -0.00 -0.00 130 6 0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 0.00 -0.00 131 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.05 0.00 0.00 0.00 132 1 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 0.00 -0.00 0.00 133 1 0.00 0.01 0.01 -0.01 0.07 0.07 0.00 -0.00 -0.00 134 7 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 135 1 -0.00 -0.00 0.00 -0.03 -0.04 0.03 0.00 0.00 -0.00 136 1 -0.00 0.00 0.00 -0.03 0.01 0.03 0.00 -0.00 -0.00 137 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 138 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 139 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 140 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 141 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 142 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 143 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 144 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 145 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 146 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.04 147 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.03 0.01 148 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.00 0.02 149 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 0.03 -0.01 150 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.05 -0.03 151 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.12 0.09 152 7 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 153 1 -0.04 -0.03 -0.03 0.04 0.02 0.03 0.00 0.00 0.00 154 1 0.02 0.02 0.05 -0.02 -0.01 -0.04 -0.00 0.00 -0.00 271 272 273 A A A Frequencies -- 1231.8836 1234.8498 1235.5384 Red. masses -- 1.4245 1.5398 2.3359 Frc consts -- 1.2737 1.3834 2.1010 IR Inten -- 5.2582 240.7235 393.7181 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 2 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.05 -0.01 0.04 3 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.04 -0.01 4 1 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.19 0.25 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 6 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.24 0.06 7 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.14 -0.04 8 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.01 10 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.06 -0.02 -0.08 11 1 -0.00 0.00 0.00 -0.01 0.00 0.01 0.17 0.07 -0.18 12 7 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.06 0.09 0.13 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.07 -0.06 14 1 -0.00 -0.00 0.00 -0.01 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0.00 0.00 142 1 -0.04 0.03 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 143 7 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 144 1 -0.03 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.02 -0.01 145 1 0.03 0.06 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 146 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 147 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 148 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 149 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 150 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 151 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.04 0.03 152 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.03 153 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.10 -0.06 -0.07 154 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.08 0.05 0.15 274 275 276 A A A Frequencies -- 1244.1340 1247.6484 1254.7382 Red. masses -- 2.4100 1.8942 1.5008 Frc consts -- 2.1979 1.7372 1.3921 IR Inten -- 132.4663 7.9778 3.2883 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 2 1 0.04 -0.00 0.05 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-0.02 -0.01 0.00 0.01 137 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 138 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 139 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 140 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 141 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 142 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 143 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 144 1 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 0.01 -0.01 145 1 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 146 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 147 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 148 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 149 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 150 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 151 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 152 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 153 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 280 281 282 A A A Frequencies -- 1264.8624 1273.0497 1277.4531 Red. masses -- 1.6946 1.6355 1.3436 Frc consts -- 1.5973 1.5616 1.2918 IR Inten -- 4.1279 175.3247 9.4377 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 3 6 0.00 0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 0.01 -0.12 0.05 0.00 -0.01 0.02 0.00 -0.01 0.01 5 6 -0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 -0.01 -0.12 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 7 1 0.02 -0.20 0.08 0.01 0.02 -0.00 0.00 0.02 -0.00 8 6 0.02 0.06 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 9 7 0.01 -0.04 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.01 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 1 0.19 0.16 -0.11 0.01 0.01 -0.02 0.01 0.01 -0.01 12 7 -0.02 -0.04 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 13 6 0.01 0.06 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 14 1 -0.15 -0.27 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 7 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.02 0.01 -0.02 18 1 -0.00 -0.01 0.01 0.02 -0.01 -0.02 0.17 -0.09 -0.12 19 6 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.05 -0.03 0.03 20 1 -0.05 -0.02 -0.11 0.06 0.01 0.10 0.27 0.04 0.44 21 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.03 0.03 -0.05 22 1 0.02 -0.02 -0.02 -0.02 0.02 0.01 -0.09 0.07 0.00 23 1 -0.16 0.01 -0.10 0.13 -0.01 0.08 0.54 -0.07 0.35 24 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 25 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.00 26 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 27 7 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 28 1 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.02 29 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 30 1 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.04 0.08 0.00 31 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 32 1 0.02 0.03 -0.01 -0.00 -0.01 0.00 -0.01 0.02 0.01 33 1 0.03 0.04 -0.03 -0.02 -0.02 0.01 0.09 0.09 -0.06 34 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 35 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 37 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 38 1 -0.01 0.02 -0.02 -0.00 0.01 -0.01 0.02 -0.06 0.06 39 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 40 1 -0.03 0.01 -0.01 -0.02 0.00 -0.00 -0.08 -0.03 0.02 41 6 -0.01 -0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 42 1 -0.11 -0.01 0.01 -0.02 -0.00 0.00 -0.03 0.00 -0.01 43 1 -0.07 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 44 6 0.04 -0.00 -0.03 0.00 -0.00 -0.00 -0.01 0.00 0.00 45 7 -0.03 0.02 0.03 -0.00 0.00 0.00 0.01 -0.00 -0.01 46 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 47 1 0.13 0.12 0.02 -0.01 -0.01 -0.01 -0.04 -0.04 -0.01 48 7 -0.03 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 49 6 0.04 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 50 1 -0.20 -0.08 0.05 0.01 0.00 -0.01 0.04 0.02 -0.01 51 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 52 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 53 26 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 54 6 0.01 -0.00 0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.00 55 6 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 56 6 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 57 6 -0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 58 7 0.00 -0.00 0.00 -0.02 0.03 -0.00 0.01 -0.01 -0.00 59 6 0.00 -0.01 -0.02 0.02 -0.03 0.00 -0.01 0.01 -0.00 60 6 -0.02 0.02 -0.01 -0.02 0.02 -0.02 -0.00 0.00 0.00 61 6 -0.02 0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.00 62 6 0.01 -0.01 -0.02 0.02 -0.03 0.00 -0.01 0.01 0.01 63 6 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 64 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 65 6 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 66 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 67 8 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 68 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 69 7 0.00 0.00 0.03 -0.01 0.01 -0.01 0.01 -0.01 -0.01 70 6 0.01 -0.02 -0.04 0.01 -0.01 0.02 -0.01 0.01 -0.00 71 6 -0.01 0.01 0.03 -0.00 0.01 0.01 0.01 -0.01 0.01 72 6 0.00 -0.00 0.05 -0.01 0.01 -0.01 -0.00 -0.00 0.01 73 6 -0.00 0.00 -0.04 0.02 -0.02 0.00 -0.01 0.01 0.02 74 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 75 6 0.02 0.02 -0.04 0.00 -0.00 0.01 0.02 0.02 -0.02 76 6 0.01 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.01 0.01 77 7 0.01 -0.01 0.01 -0.02 0.03 -0.01 0.02 -0.02 0.00 78 6 -0.02 0.02 -0.02 0.02 -0.02 0.02 -0.02 0.02 -0.01 79 6 0.03 -0.03 0.02 -0.01 0.02 -0.02 0.01 -0.01 0.01 80 6 0.03 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 -0.00 81 6 -0.02 0.03 -0.01 0.03 -0.04 -0.01 -0.02 0.03 0.01 82 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 83 6 -0.05 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 0.00 84 6 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.01 85 7 0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.01 -0.02 -0.02 86 6 -0.01 0.01 0.01 0.02 -0.02 0.03 -0.01 0.02 0.01 87 6 0.01 -0.02 -0.01 0.02 -0.02 0.03 0.01 -0.01 -0.03 88 6 0.01 -0.00 -0.02 0.02 0.01 -0.01 -0.00 0.00 -0.01 89 6 -0.01 0.01 0.01 0.02 -0.03 0.04 -0.01 0.01 0.03 90 6 -0.00 0.00 0.01 -0.01 0.01 -0.02 -0.00 0.00 0.01 91 6 -0.00 -0.00 0.01 -0.00 -0.02 0.03 0.00 0.00 0.00 92 6 -0.01 0.00 -0.01 -0.05 0.03 -0.04 0.00 0.00 0.00 93 6 0.01 -0.01 0.00 0.07 -0.06 0.02 -0.01 0.00 -0.00 94 8 -0.01 -0.00 -0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 95 8 0.00 0.01 0.01 0.01 0.06 0.03 -0.00 -0.00 -0.00 96 1 0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.02 -0.01 97 1 0.01 -0.00 -0.02 -0.01 0.01 -0.03 0.02 -0.00 -0.01 98 1 0.01 -0.01 0.02 -0.00 0.01 -0.02 0.02 -0.01 0.03 99 1 0.02 -0.00 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 100 1 -0.01 -0.01 0.02 -0.00 0.01 -0.02 0.00 -0.00 0.01 101 1 -0.03 0.04 0.04 0.02 -0.03 -0.03 -0.01 0.01 0.01 102 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.02 103 1 -0.01 0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.02 104 1 -0.02 0.02 -0.03 -0.00 0.01 -0.02 -0.00 -0.00 0.00 105 1 -0.02 0.00 0.01 -0.02 0.01 -0.00 0.01 -0.00 0.00 106 1 -0.00 0.01 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 107 1 0.01 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 108 1 0.01 0.03 0.01 0.07 0.12 0.06 0.01 -0.02 0.00 109 1 0.01 -0.07 0.00 0.07 -0.40 0.01 0.00 -0.01 0.00 110 1 -0.06 -0.11 0.01 0.02 0.03 -0.00 -0.03 -0.05 0.00 111 1 0.01 0.08 0.02 -0.00 -0.02 -0.01 0.01 0.03 0.01 112 1 -0.05 0.04 0.04 0.01 -0.01 -0.01 -0.02 0.02 0.02 113 1 0.09 0.07 0.04 -0.01 -0.01 -0.01 0.04 0.03 0.02 114 1 -0.07 -0.02 -0.05 0.01 -0.00 0.00 -0.03 -0.02 -0.03 115 1 -0.02 0.03 -0.06 0.00 -0.00 0.01 -0.01 0.01 -0.03 116 1 0.15 0.00 0.05 0.08 -0.00 0.03 -0.03 -0.00 -0.01 117 1 0.07 0.00 0.04 0.07 0.01 0.03 0.00 0.00 -0.01 118 1 -0.00 -0.01 0.01 0.04 -0.34 -0.09 -0.01 0.02 0.01 119 1 -0.00 0.11 0.03 0.02 0.64 0.14 0.00 -0.04 -0.02 120 1 0.12 -0.07 -0.08 0.09 -0.05 -0.06 -0.02 0.01 0.01 121 1 -0.11 0.06 0.05 -0.07 0.05 0.03 0.03 -0.01 -0.01 122 1 0.07 -0.08 -0.06 -0.09 0.12 0.08 0.10 -0.13 -0.10 123 1 0.06 -0.07 0.16 -0.06 0.06 -0.12 0.01 -0.02 0.03 124 1 -0.09 0.12 0.10 -0.05 0.06 0.04 0.03 -0.04 -0.03 125 1 0.00 -0.02 0.04 -0.12 0.06 -0.15 -0.01 0.02 -0.04 126 1 0.35 0.18 0.05 -0.08 -0.04 -0.01 0.09 0.09 -0.00 127 1 -0.30 -0.17 0.08 0.01 0.00 -0.00 -0.22 -0.09 0.11 128 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 129 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 130 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 131 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 132 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 133 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 134 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 135 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 136 1 0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 137 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.02 0.02 138 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 139 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 140 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.07 141 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 142 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.04 143 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 144 1 0.02 0.00 -0.01 -0.01 -0.01 0.01 -0.07 -0.04 0.05 145 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.03 0.03 0.01 146 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 147 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 148 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 149 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 150 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 151 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 152 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 153 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 154 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.02 -0.05 283 284 285 A A A Frequencies -- 1278.8226 1280.9188 1288.5170 Red. masses -- 1.5616 2.0025 1.5080 Frc consts -- 1.5047 1.9358 1.4752 IR Inten -- 17.1208 49.1781 48.9773 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 2 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.12 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.04 0.10 4 1 0.00 -0.01 0.01 0.00 0.00 0.01 -0.06 0.63 -0.28 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.05 -0.09 -0.02 6 1 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.06 -0.03 0.11 7 1 0.00 -0.00 0.00 0.00 0.06 -0.02 -0.17 0.48 -0.29 8 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.03 0.05 0.05 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.04 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 0.01 11 1 0.00 -0.00 -0.00 0.02 0.02 -0.01 0.17 0.15 -0.10 12 7 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 0.01 0.03 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.04 14 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.05 -0.18 -0.06 15 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.03 -0.03 16 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 17 7 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 18 1 -0.02 0.01 0.02 -0.09 0.05 0.06 0.00 -0.00 -0.00 19 6 0.01 0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.00 -0.00 20 1 -0.07 -0.02 -0.11 -0.12 -0.02 -0.19 0.00 -0.00 0.00 21 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.05 -0.03 0.01 -0.00 0.00 -0.00 23 1 -0.13 0.02 -0.08 -0.22 0.03 -0.14 -0.00 -0.00 -0.00 24 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 26 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 27 7 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 0.07 -0.05 -0.14 -0.02 0.01 0.01 -0.00 0.00 0.00 29 6 0.02 -0.05 0.08 0.00 0.01 0.00 -0.00 -0.00 0.00 30 1 0.21 0.37 -0.02 0.00 0.03 0.01 0.00 0.00 0.00 31 6 -0.05 -0.03 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 32 1 -0.11 0.01 0.08 0.02 0.04 -0.01 0.00 0.00 -0.00 33 1 0.37 0.34 -0.22 0.05 0.05 -0.03 0.00 0.00 -0.00 34 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 6 -0.01 0.09 -0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 36 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 37 7 0.02 -0.02 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.12 -0.30 0.29 -0.01 0.01 -0.01 -0.00 0.00 -0.00 39 6 0.04 0.04 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.22 -0.14 0.10 -0.05 0.01 -0.01 -0.03 -0.00 -0.00 41 6 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 42 1 -0.13 0.02 -0.04 -0.06 -0.01 0.01 -0.02 -0.00 0.00 43 1 -0.04 0.01 0.02 -0.02 0.00 -0.00 -0.01 0.00 -0.00 44 6 -0.01 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.01 45 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 47 1 0.09 0.09 0.02 -0.03 -0.03 -0.01 0.00 0.00 -0.00 48 7 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.01 49 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 50 1 -0.04 -0.03 -0.01 -0.03 -0.01 0.01 0.01 -0.00 -0.00 51 6 0.05 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 52 8 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 26 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 54 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.00 55 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 56 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 -0.00 57 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 58 7 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 59 6 0.00 -0.00 0.00 -0.04 0.04 0.01 0.00 -0.00 0.00 60 6 0.00 -0.00 -0.00 0.02 -0.02 0.02 -0.00 -0.00 -0.00 61 6 -0.00 0.00 -0.00 0.05 -0.06 0.00 -0.00 0.00 -0.00 62 6 0.00 -0.00 -0.00 -0.03 0.04 0.04 0.00 -0.00 -0.00 63 6 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 64 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 65 6 -0.00 -0.00 0.00 0.03 0.01 0.01 -0.00 -0.00 0.00 66 6 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 67 8 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 68 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 69 7 -0.00 0.00 0.00 0.02 -0.03 -0.04 -0.00 0.00 0.00 70 6 0.00 -0.00 -0.00 -0.03 0.05 0.03 0.00 -0.00 -0.00 71 6 -0.00 0.00 -0.00 0.02 -0.03 -0.05 -0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.00 0.00 0.00 73 6 0.00 -0.00 -0.01 -0.02 0.03 0.07 0.00 -0.00 -0.00 74 6 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 75 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.00 76 6 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 77 7 -0.00 0.00 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 78 6 0.01 -0.01 0.00 -0.04 0.05 0.00 0.00 -0.00 0.00 79 6 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 80 6 -0.01 0.01 0.00 0.04 -0.05 -0.01 -0.00 0.00 0.00 81 6 0.00 -0.00 -0.00 -0.04 0.05 0.04 -0.00 -0.00 -0.00 82 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 83 6 0.01 0.00 -0.00 -0.04 0.01 0.01 0.00 -0.00 -0.00 84 6 -0.00 0.00 0.01 0.02 -0.01 -0.02 -0.00 0.00 0.00 85 7 -0.00 0.00 0.01 0.03 -0.04 -0.06 -0.00 -0.00 -0.00 86 6 0.01 -0.01 -0.00 -0.03 0.04 0.03 0.00 -0.00 0.00 87 6 -0.00 0.00 0.01 0.03 -0.04 -0.04 0.00 -0.00 -0.00 88 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 89 6 0.00 -0.01 -0.01 -0.01 0.02 0.08 0.00 -0.00 0.00 90 6 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 -0.00 0.00 91 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 92 6 -0.00 -0.00 -0.00 -0.02 0.02 -0.02 -0.00 0.00 -0.00 93 6 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 94 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 95 8 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.00 96 1 -0.00 0.00 0.00 -0.00 -0.04 -0.03 0.00 -0.00 0.00 97 1 -0.00 0.00 0.01 0.03 -0.01 -0.05 0.00 -0.00 0.00 98 1 -0.00 0.00 -0.01 0.03 -0.03 0.07 0.00 -0.00 0.00 99 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 100 1 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 101 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 102 1 -0.00 -0.00 0.01 0.02 0.01 -0.04 -0.00 -0.00 0.00 103 1 -0.00 0.00 0.01 0.02 -0.04 -0.02 -0.00 0.00 0.00 104 1 0.00 0.00 -0.00 0.03 -0.03 0.06 -0.00 0.00 -0.00 105 1 -0.00 0.00 -0.00 0.06 -0.02 0.00 -0.00 0.00 0.00 106 1 -0.00 0.00 0.00 0.02 -0.03 -0.04 -0.00 0.00 0.00 107 1 0.00 -0.00 0.00 -0.03 0.03 -0.04 0.00 -0.00 0.00 108 1 -0.00 0.00 -0.00 0.04 -0.01 0.03 0.01 -0.01 0.00 109 1 -0.00 -0.00 -0.00 0.03 -0.19 0.01 0.00 -0.02 0.00 110 1 0.01 0.03 -0.00 -0.05 -0.10 0.01 -0.00 0.00 0.00 111 1 -0.00 -0.02 -0.01 0.01 0.06 0.03 0.00 -0.00 -0.00 112 1 0.01 -0.02 -0.01 -0.04 0.05 0.03 0.00 -0.00 -0.00 113 1 -0.01 -0.01 -0.00 -0.05 -0.04 -0.02 0.00 0.00 0.00 114 1 0.01 0.01 0.01 0.04 0.01 0.03 -0.00 -0.00 -0.00 115 1 -0.00 -0.00 0.00 0.02 -0.01 0.04 -0.00 -0.00 -0.00 116 1 0.01 0.00 0.00 -0.20 -0.01 -0.07 0.00 0.00 0.00 117 1 -0.01 -0.00 0.00 -0.06 -0.00 -0.04 -0.00 -0.00 0.00 118 1 0.00 -0.01 -0.01 0.03 -0.17 -0.05 -0.01 -0.01 -0.00 119 1 0.00 0.01 0.00 0.01 0.23 0.04 0.00 -0.01 -0.00 120 1 0.00 0.00 -0.00 -0.14 0.07 0.09 0.00 -0.00 -0.00 121 1 -0.01 0.01 0.01 0.12 -0.07 -0.05 -0.01 0.01 0.00 122 1 -0.03 0.03 0.03 0.19 -0.24 -0.19 -0.00 0.00 0.00 123 1 -0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 124 1 -0.01 0.01 0.01 0.21 -0.27 -0.23 -0.01 0.01 0.01 125 1 -0.00 0.00 0.00 -0.07 0.06 -0.19 -0.01 0.01 -0.01 126 1 -0.14 -0.04 -0.04 0.20 0.17 0.01 -0.00 -0.00 -0.00 127 1 0.05 0.02 -0.03 0.17 0.13 -0.01 -0.01 -0.01 -0.00 128 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 129 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 130 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 131 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 132 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 133 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 134 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 135 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 136 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.00 0.06 137 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.00 0.00 138 8 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 139 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 140 1 -0.00 -0.00 0.01 -0.01 -0.00 0.04 0.00 0.00 -0.00 141 1 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 142 1 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.00 0.00 -0.00 143 7 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 144 1 0.02 0.00 -0.01 0.03 0.02 -0.02 0.00 -0.00 0.00 145 1 -0.02 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 146 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 147 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 149 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 150 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 151 1 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 152 7 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 153 1 0.05 0.04 0.04 0.01 0.00 0.00 0.00 0.00 0.00 154 1 -0.09 -0.05 -0.16 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 286 287 288 A A A Frequencies -- 1292.8669 1294.0780 1296.4918 Red. masses -- 1.4889 1.9957 2.3507 Frc consts -- 1.4663 1.9691 2.3280 IR Inten -- 41.6267 53.0025 186.2852 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 4 1 -0.00 0.02 -0.01 0.00 -0.02 0.02 -0.01 0.05 -0.05 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 6 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.02 7 1 -0.01 0.01 -0.01 0.01 0.02 -0.00 -0.02 -0.09 0.02 8 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.03 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 11 1 0.00 0.00 -0.00 0.02 0.02 -0.01 -0.08 -0.08 0.04 12 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 14 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 7 -0.01 0.01 -0.00 -0.07 0.05 0.01 -0.02 0.02 0.00 18 1 -0.06 0.04 0.03 -0.46 0.31 0.25 -0.16 0.10 0.08 19 6 -0.01 0.00 -0.01 -0.02 0.03 -0.06 -0.01 0.01 -0.02 20 1 0.04 0.01 0.06 0.13 0.06 0.13 0.07 0.03 0.08 21 6 -0.01 0.00 -0.01 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 22 1 0.05 0.00 0.04 0.33 -0.01 0.21 0.12 -0.00 0.07 23 1 0.07 -0.00 0.04 0.23 0.01 0.14 0.12 -0.00 0.08 24 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 0.00 -0.01 -0.00 26 8 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.01 27 7 0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 28 1 0.03 -0.03 -0.05 0.05 -0.03 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47 1 0.33 0.30 0.07 -0.05 -0.05 -0.01 -0.12 -0.10 -0.02 48 7 0.01 0.03 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 49 6 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 50 1 -0.06 -0.05 -0.01 0.01 0.01 -0.00 0.04 0.02 0.00 51 6 -0.06 -0.00 -0.02 0.00 0.00 -0.00 0.03 0.00 0.01 52 8 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 53 26 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 54 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 55 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 56 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.02 0.01 58 7 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.03 -0.03 0.02 59 6 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.04 0.04 -0.02 60 6 0.02 -0.02 0.01 -0.02 0.03 -0.01 0.05 -0.06 0.04 61 6 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.02 -0.02 0.00 62 6 -0.01 0.02 0.00 0.02 -0.02 0.00 -0.04 0.05 -0.02 63 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 64 6 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.02 -0.03 65 6 0.02 0.00 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1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 145 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 146 6 -0.11 0.09 0.15 -0.00 0.00 0.00 -0.03 0.02 0.04 147 8 -0.03 -0.04 -0.03 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 148 6 0.05 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 149 1 -0.11 -0.14 -0.04 -0.00 -0.00 -0.00 -0.03 -0.04 -0.01 150 1 -0.01 0.02 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.02 151 1 -0.05 -0.27 -0.17 -0.00 -0.01 -0.00 -0.02 -0.08 -0.04 152 7 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.03 0.00 0.00 153 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 154 1 -0.01 -0.00 -0.01 0.03 0.02 0.05 0.07 0.04 0.13 292 293 294 A A A Frequencies -- 1307.8633 1322.9657 1324.2472 Red. masses -- 2.0883 2.2465 2.6852 Frc consts -- 2.1045 2.3166 2.7744 IR Inten -- 21.8798 7.7760 104.4997 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 -0.00 0.01 -0.00 0.02 -0.09 0.00 -0.12 2 1 -0.03 -0.00 -0.03 0.04 0.01 0.09 -0.24 -0.05 -0.57 3 6 -0.00 -0.03 0.01 0.01 -0.00 -0.01 -0.03 0.05 0.02 4 1 -0.02 0.12 -0.15 0.01 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0.02 0.02 0.19 -0.15 -0.12 133 1 0.01 -0.01 -0.01 -0.02 0.05 0.05 0.12 -0.33 -0.33 134 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.02 135 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 136 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.06 -0.00 0.05 137 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 138 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 139 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 140 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 141 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 142 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 143 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 144 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 145 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 146 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 147 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 148 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 149 1 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 150 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 151 1 0.01 0.03 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 152 7 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 153 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 154 1 -0.02 -0.01 -0.04 -0.01 -0.00 -0.01 0.00 0.00 0.01 295 296 297 A A A Frequencies -- 1329.1269 1330.7822 1337.7085 Red. masses -- 1.6693 1.5618 1.4592 Frc consts -- 1.7375 1.6296 1.5385 IR Inten -- 20.7761 48.8361 64.7465 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 1 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 7 1 0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.02 0.02 -0.01 -0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.03 18 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.04 0.09 20 1 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.40 -0.03 -0.43 21 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.03 -0.05 22 1 0.02 -0.00 0.02 0.01 -0.00 0.01 0.47 -0.03 0.34 23 1 0.02 0.01 0.01 0.01 -0.00 0.00 0.35 0.08 0.21 24 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.00 26 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 27 7 0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.04 -0.05 -0.05 -0.01 0.01 0.01 0.01 -0.00 -0.01 29 6 0.00 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 30 1 0.00 0.05 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.01 31 6 -0.02 -0.03 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 32 1 0.07 0.12 -0.04 -0.01 -0.02 0.01 -0.02 -0.02 0.01 33 1 0.13 0.16 -0.11 -0.02 -0.02 0.02 -0.00 -0.01 0.00 34 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.02 -0.09 0.06 -0.00 0.02 -0.01 0.00 -0.00 -0.00 36 8 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 7 -0.01 0.05 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 38 1 -0.08 0.25 -0.20 0.01 -0.04 0.03 -0.00 -0.00 -0.00 39 6 0.01 -0.07 -0.03 -0.00 0.01 0.01 0.00 0.00 0.00 40 1 -0.37 -0.14 -0.05 0.06 0.03 0.00 0.01 0.01 -0.00 41 6 0.04 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 42 1 0.41 -0.03 0.09 -0.08 0.00 -0.01 -0.01 0.00 -0.00 43 1 -0.37 0.02 -0.13 0.06 -0.00 0.02 0.01 -0.00 0.00 44 6 -0.08 0.03 0.05 0.02 -0.01 -0.01 0.00 0.00 -0.00 45 7 -0.04 -0.02 0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 46 6 0.03 -0.03 -0.05 -0.01 0.01 0.01 -0.01 0.00 0.01 47 1 0.31 0.27 0.05 -0.08 -0.07 -0.01 -0.03 -0.02 -0.00 48 7 0.05 0.03 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 49 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 50 1 0.06 0.03 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 51 6 0.05 0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 52 8 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 53 26 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.00 0.00 -0.00 -0.01 0.01 -0.03 0.00 -0.00 -0.00 55 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 56 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 57 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 58 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 59 6 0.00 0.00 0.01 0.02 -0.01 0.05 -0.00 0.01 0.00 60 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 -0.00 61 6 0.01 -0.01 0.01 0.02 -0.02 0.01 0.00 -0.01 -0.00 62 6 -0.01 0.01 0.00 -0.01 0.02 0.05 -0.00 0.00 0.01 63 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 64 6 0.01 -0.00 0.00 0.03 -0.01 0.02 -0.00 0.00 -0.00 65 6 -0.02 0.00 -0.01 -0.11 0.01 -0.06 0.01 -0.00 0.01 66 6 -0.01 0.00 -0.01 -0.04 -0.00 -0.02 0.00 0.00 0.00 67 8 0.01 0.01 -0.00 0.05 0.02 -0.01 -0.00 -0.00 0.00 68 8 -0.00 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.00 69 7 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 70 6 -0.00 0.00 -0.00 -0.02 0.03 -0.01 0.00 -0.00 0.01 71 6 0.00 -0.00 -0.01 0.01 -0.01 -0.03 -0.00 -0.00 -0.03 72 6 -0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.01 0.02 73 6 -0.00 -0.00 -0.01 -0.02 0.03 -0.02 0.01 -0.01 -0.02 74 6 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 75 6 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.02 0.00 76 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 0.01 77 7 0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 0.00 -0.01 78 6 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.00 0.00 0.02 79 6 0.00 -0.00 0.00 0.03 -0.03 0.01 0.01 -0.01 -0.00 80 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.01 0.01 -0.01 81 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.01 82 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 83 6 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 84 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 85 7 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 86 6 0.00 -0.00 -0.00 0.02 -0.03 -0.01 -0.00 0.01 0.01 87 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 88 6 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.01 89 6 0.00 -0.00 0.00 0.02 -0.02 -0.01 0.00 -0.00 0.01 90 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 91 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 92 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 93 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 94 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 95 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 96 1 0.00 -0.00 0.00 0.00 0.01 0.02 0.00 -0.00 -0.00 97 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.00 -0.00 98 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 99 1 0.00 -0.00 0.00 0.02 0.01 0.02 -0.01 0.01 0.00 100 1 0.00 -0.01 0.01 -0.01 -0.01 0.03 -0.01 0.01 0.01 101 1 -0.00 -0.00 0.00 -0.03 0.03 0.03 -0.01 0.01 0.01 102 1 0.00 0.00 -0.00 0.01 0.01 -0.03 0.01 0.00 0.00 103 1 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.02 0.00 104 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 0.03 105 1 0.01 0.00 -0.00 0.03 -0.01 0.00 0.01 -0.00 0.00 106 1 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 107 1 -0.01 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 108 1 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 109 1 0.00 0.00 -0.00 0.00 0.04 -0.01 -0.00 0.00 0.00 110 1 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.02 -0.00 111 1 -0.00 -0.02 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 112 1 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.02 -0.01 113 1 0.01 0.01 0.01 0.02 0.02 0.02 0.04 0.03 0.03 114 1 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.04 -0.00 -0.03 115 1 -0.01 -0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.04 116 1 0.06 -0.00 0.02 0.31 -0.02 0.11 -0.03 0.00 -0.01 117 1 0.12 0.01 0.03 0.51 0.05 0.13 -0.05 -0.01 -0.01 118 1 0.01 0.01 0.00 0.03 0.07 0.02 -0.01 0.02 0.01 119 1 0.00 0.01 -0.00 0.01 0.00 -0.02 0.00 -0.03 -0.01 120 1 -0.11 0.00 0.03 -0.43 0.03 0.15 0.05 -0.01 -0.02 121 1 0.07 -0.02 -0.02 0.22 -0.02 -0.08 -0.04 0.01 0.01 122 1 -0.01 0.00 0.00 -0.10 0.14 0.10 0.00 -0.00 -0.00 123 1 0.01 -0.01 0.02 0.09 -0.09 0.21 -0.01 0.00 -0.01 124 1 0.01 -0.02 -0.01 0.15 -0.19 -0.17 0.01 -0.01 -0.01 125 1 -0.01 0.01 -0.03 -0.08 0.07 -0.18 -0.01 0.01 -0.03 126 1 -0.04 -0.04 0.00 0.01 -0.05 0.02 0.01 -0.06 0.04 127 1 -0.01 -0.03 -0.03 -0.03 -0.06 -0.06 -0.05 -0.16 -0.16 128 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 129 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 130 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 131 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 132 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 133 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 134 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 135 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 136 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 137 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.03 0.02 138 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 139 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 140 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.07 141 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.02 142 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.05 143 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 144 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.05 0.03 -0.03 145 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 146 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 147 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 148 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 149 1 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 150 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 151 1 -0.01 -0.04 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.01 152 7 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 1 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 154 1 -0.07 -0.03 -0.13 0.01 0.01 0.02 0.00 0.00 0.01 298 299 300 A A A Frequencies -- 1341.3472 1345.2852 1346.9842 Red. masses -- 2.1018 1.3579 2.4512 Frc consts -- 2.2280 1.4479 2.6203 IR Inten -- 68.2954 11.8520 44.1661 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 1 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 1 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 8 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 10 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 11 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 12 7 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 7 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 0.02 0.02 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.15 -0.02 -0.18 -0.00 0.00 0.00 0.01 -0.00 0.00 21 6 -0.03 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 0.19 -0.00 0.14 0.00 -0.00 0.00 -0.00 -0.00 -0.01 23 1 0.16 0.03 0.09 0.00 -0.00 0.00 -0.01 -0.00 -0.00 24 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 26 8 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 28 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.02 0.02 0.03 29 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 30 1 -0.03 -0.03 0.02 -0.01 -0.01 0.00 0.09 0.09 -0.07 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 32 1 0.03 0.02 -0.02 0.01 0.01 -0.00 -0.10 -0.11 0.06 33 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.08 0.04 34 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 35 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 36 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 37 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 38 1 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 39 6 0.01 0.00 -0.00 0.01 0.00 -0.00 0.04 0.02 -0.00 40 1 -0.02 0.00 -0.00 -0.03 0.01 -0.01 -0.20 0.11 -0.09 41 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.12 0.03 0.02 42 1 0.03 0.00 0.01 0.03 -0.00 0.01 0.22 -0.01 0.08 43 1 0.10 -0.01 0.00 0.10 -0.01 0.00 0.70 -0.05 0.02 44 6 -0.00 -0.02 -0.00 -0.00 -0.02 -0.01 -0.00 -0.14 -0.08 45 7 -0.01 -0.00 0.00 -0.02 -0.00 0.01 -0.13 -0.01 0.06 46 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.12 0.03 -0.04 47 1 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.11 0.01 -0.06 48 7 0.01 0.00 -0.00 0.01 0.00 -0.00 0.07 -0.00 -0.04 49 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.05 0.08 0.09 50 1 0.02 0.02 0.01 0.02 0.02 0.01 0.15 0.15 0.06 51 6 0.01 0.00 0.00 0.01 0.00 0.00 0.09 0.01 0.03 52 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 53 26 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 54 6 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 55 6 0.01 -0.02 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.01 56 6 0.02 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 57 6 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 58 7 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.01 59 6 0.02 -0.02 -0.02 0.01 -0.02 0.00 -0.00 0.00 0.00 60 6 0.00 -0.01 0.01 0.00 0.03 -0.01 -0.01 -0.00 -0.00 61 6 -0.02 0.03 0.01 0.03 -0.04 -0.00 -0.01 0.01 -0.00 62 6 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.01 63 6 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 64 6 0.01 -0.00 -0.00 -0.12 0.03 0.06 0.03 -0.01 -0.01 65 6 -0.03 0.00 -0.02 -0.01 -0.04 -0.02 0.01 0.01 0.01 66 6 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 67 8 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 68 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 69 7 0.02 -0.03 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 70 6 -0.01 0.00 -0.04 -0.01 0.01 -0.00 -0.00 0.00 -0.00 71 6 -0.00 0.02 0.13 0.00 -0.01 -0.02 0.00 -0.00 0.00 72 6 0.03 -0.04 -0.09 0.00 -0.00 0.00 -0.00 0.00 0.01 73 6 -0.04 0.05 0.08 -0.02 0.02 0.01 0.00 -0.00 -0.00 74 6 0.01 -0.01 -0.03 -0.00 0.00 0.01 -0.00 0.00 -0.00 75 6 0.00 -0.05 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 76 6 -0.03 0.04 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 77 7 0.02 -0.02 0.05 0.00 -0.00 0.01 -0.01 0.01 -0.02 78 6 0.01 -0.02 -0.06 -0.00 -0.00 -0.02 -0.01 0.01 0.01 79 6 -0.06 0.07 0.01 0.00 -0.00 0.01 0.02 -0.03 -0.00 80 6 0.04 -0.04 0.03 -0.00 0.01 -0.00 -0.01 0.02 -0.01 81 6 -0.04 0.05 -0.03 -0.00 0.00 -0.02 0.02 -0.02 0.02 82 6 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 83 6 -0.00 -0.02 0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.01 84 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 85 7 -0.00 0.01 0.03 -0.00 0.00 0.01 0.00 -0.01 -0.00 86 6 0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 0.02 0.00 87 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 -0.00 0.01 88 6 0.01 -0.00 0.04 0.01 -0.00 -0.01 0.00 -0.01 -0.01 89 6 -0.01 0.01 -0.05 -0.00 -0.00 -0.01 -0.01 0.01 0.01 90 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 91 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 0.00 0.00 92 6 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 93 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 94 8 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 95 8 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 96 1 -0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 97 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 98 1 -0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.01 99 1 0.01 -0.05 -0.02 0.01 -0.00 0.00 -0.00 0.02 0.01 100 1 0.04 -0.02 -0.04 0.00 -0.01 0.01 -0.02 0.01 0.02 101 1 0.05 -0.05 -0.06 -0.01 0.01 0.01 -0.02 0.03 0.03 102 1 -0.05 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 103 1 -0.04 0.09 -0.04 0.01 -0.01 -0.01 0.00 -0.00 -0.00 104 1 -0.05 0.09 -0.12 0.00 -0.00 0.01 0.00 -0.00 0.00 105 1 -0.03 0.00 0.00 0.04 -0.00 -0.00 -0.01 -0.00 0.00 106 1 -0.02 0.03 0.02 0.01 -0.03 -0.04 0.00 0.01 0.01 107 1 0.02 0.00 0.02 -0.03 0.00 -0.03 0.01 -0.00 0.01 108 1 0.00 -0.04 0.00 0.02 -0.08 0.02 0.00 -0.00 0.00 109 1 0.00 -0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.02 0.00 110 1 -0.01 -0.07 0.01 0.00 0.00 0.00 0.00 0.03 -0.00 111 1 0.01 0.04 0.05 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 112 1 -0.02 0.08 0.02 0.00 -0.00 -0.00 0.00 -0.03 -0.01 113 1 -0.05 -0.05 -0.08 0.00 0.00 -0.00 0.00 0.00 0.00 114 1 0.10 -0.04 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 115 1 0.10 0.02 0.12 0.00 0.00 -0.00 -0.00 -0.00 -0.00 116 1 0.09 -0.00 0.03 0.27 0.06 0.02 -0.08 -0.01 -0.01 117 1 0.14 0.01 0.03 -0.19 -0.03 0.02 0.02 0.00 -0.01 118 1 0.04 -0.06 -0.04 0.03 0.13 0.04 -0.01 0.01 0.01 119 1 -0.00 0.11 0.04 0.01 0.12 0.01 -0.00 0.00 0.01 120 1 -0.16 0.02 0.06 0.61 0.00 -0.10 -0.12 -0.01 0.01 121 1 0.10 -0.03 -0.04 0.52 0.08 -0.29 -0.15 -0.01 0.08 122 1 0.01 -0.01 0.00 -0.04 0.05 0.04 0.02 -0.02 -0.02 123 1 0.01 0.00 -0.01 0.03 -0.04 0.08 0.01 -0.01 0.01 124 1 -0.06 0.07 0.08 0.07 -0.09 -0.07 0.00 -0.00 -0.00 125 1 0.06 -0.06 0.15 -0.02 0.02 -0.04 -0.00 -0.00 -0.01 126 1 -0.04 0.29 -0.16 -0.00 -0.01 0.00 0.05 -0.12 0.08 127 1 0.09 0.40 0.43 -0.01 0.01 0.01 -0.00 -0.01 -0.01 128 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 129 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 130 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 131 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 132 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 133 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 134 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 135 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 136 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 137 6 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 138 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 139 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 140 1 0.01 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 141 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 142 1 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 143 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 144 1 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 145 1 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 146 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 147 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 149 1 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 0.01 150 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 151 1 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.02 0.01 152 7 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 153 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 0.01 154 1 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.11 -0.04 -0.20 301 302 303 A A A Frequencies -- 1348.8677 1351.0808 1355.8402 Red. masses -- 1.3446 1.7855 1.9287 Frc consts -- 1.4414 1.9203 2.0889 IR Inten -- 10.7932 34.6000 22.3864 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.02 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 4 1 0.00 -0.00 0.00 -0.00 0.03 -0.00 0.01 -0.10 0.01 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 6 1 -0.00 0.01 -0.01 0.00 -0.05 0.01 -0.02 0.18 -0.05 7 1 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.08 0.02 8 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.04 0.01 0.05 9 7 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.02 -0.06 -0.02 10 6 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.02 0.06 0.01 11 1 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.01 0.04 0.03 12 7 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.03 14 1 0.00 -0.00 -0.00 -0.03 -0.04 0.00 0.09 0.12 -0.02 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 16 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.02 21 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.01 23 1 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.01 24 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 7 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.04 -0.08 0.05 -0.00 -0.01 0.00 0.00 0.00 -0.00 30 1 0.32 0.46 -0.23 0.03 0.04 -0.02 -0.02 -0.02 0.01 31 6 0.04 0.08 -0.06 0.00 0.00 -0.01 0.00 -0.00 0.00 32 1 -0.38 -0.44 0.24 -0.03 -0.03 0.03 0.02 0.01 -0.02 33 1 -0.10 -0.26 0.14 -0.01 -0.01 0.00 0.00 0.00 0.00 34 16 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 6 0.02 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 7 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.03 0.11 -0.11 -0.00 0.01 -0.01 0.00 -0.01 0.01 39 6 -0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 40 1 -0.04 0.08 -0.07 0.02 -0.01 0.01 -0.01 0.02 -0.01 41 6 0.03 0.01 0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 42 1 0.02 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.00 0.01 43 1 -0.19 0.01 -0.04 -0.11 0.01 -0.01 0.06 -0.00 0.00 44 6 -0.02 0.02 0.01 -0.00 0.02 0.01 0.01 -0.01 -0.01 45 7 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 46 6 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 47 1 0.04 0.04 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 48 7 0.01 0.01 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 49 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 50 1 0.02 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 51 6 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 52 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 53 26 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 54 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 55 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 56 6 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.02 57 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 58 7 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 59 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 60 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 61 6 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.01 62 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.01 63 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 64 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.00 -0.01 65 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.01 0.00 66 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 67 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 69 7 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.02 0.03 0.01 70 6 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.02 -0.02 0.03 71 6 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.00 -0.00 -0.06 72 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 73 6 -0.00 0.00 0.00 -0.02 0.03 0.02 0.02 -0.03 -0.03 74 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 75 6 0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.03 0.03 76 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.02 0.01 77 7 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.03 78 6 0.00 -0.00 -0.00 -0.02 0.03 0.00 0.03 -0.04 0.01 79 6 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86 6 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 87 6 -0.01 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 88 6 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 89 6 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 90 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 91 6 0.00 -0.03 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 92 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 93 6 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 8 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 95 8 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 97 1 0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 98 1 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 99 1 -0.01 -0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 100 1 0.03 0.00 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 101 1 0.04 -0.04 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 102 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 103 1 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 104 1 0.01 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0.01 0.01 -0.01 -0.01 0.00 0.00 -0.00 123 1 -0.02 0.02 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 124 1 0.02 -0.02 -0.03 0.00 -0.00 -0.00 -0.01 0.01 0.01 125 1 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 126 1 -0.05 0.23 -0.13 0.00 -0.01 0.01 -0.00 -0.00 0.00 127 1 -0.02 -0.15 -0.17 0.00 0.00 0.00 0.01 0.01 0.01 128 6 -0.00 -0.01 -0.01 0.01 0.02 0.04 -0.02 -0.01 -0.03 129 8 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 130 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 131 1 0.01 0.01 0.01 -0.02 -0.04 -0.03 0.02 0.03 0.01 132 1 -0.01 0.01 0.01 0.03 -0.03 -0.04 -0.03 0.02 0.02 133 1 -0.00 0.03 0.02 0.02 -0.05 -0.04 -0.02 0.05 0.04 134 7 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.07 -0.09 0.04 135 1 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.09 0.04 136 1 -0.05 0.00 0.07 0.06 -0.01 -0.10 -0.38 0.02 0.55 137 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 138 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 139 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 140 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 141 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 142 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 143 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 144 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 145 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 146 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 147 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 148 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 149 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 150 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 151 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 7 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 153 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 154 1 -0.02 -0.01 -0.03 -0.00 -0.00 -0.01 0.04 0.01 0.07 307 308 309 A A A Frequencies -- 1371.0769 1372.4201 1381.0790 Red. masses -- 1.6826 1.3875 2.2032 Frc consts -- 1.8636 1.5397 2.4759 IR Inten -- 11.2514 7.6221 4.8191 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.00 0.00 2 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.03 3 6 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.02 0.06 0.05 4 1 0.00 0.08 -0.04 -0.00 -0.01 -0.00 -0.10 -0.37 -0.37 5 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.00 6 1 0.01 -0.09 0.05 -0.00 0.01 -0.00 -0.01 0.09 -0.03 7 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.02 0.15 -0.08 8 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 9 7 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 10 6 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.00 12 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.00 14 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.04 -0.07 -0.00 15 6 -0.06 -0.07 0.04 0.01 0.01 -0.00 0.01 -0.00 0.01 16 8 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 17 7 0.00 0.02 -0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 18 1 0.05 -0.01 -0.03 0.07 -0.01 -0.04 0.00 -0.00 -0.00 19 6 0.05 -0.03 -0.06 0.07 -0.04 -0.08 -0.00 -0.00 -0.00 20 1 -0.31 0.27 0.39 -0.41 0.37 0.55 0.00 -0.00 -0.00 21 6 -0.03 -0.01 0.01 -0.03 -0.01 0.02 0.00 -0.00 0.00 22 1 0.18 -0.05 0.07 0.24 -0.06 0.09 -0.01 0.00 -0.01 23 1 -0.10 0.03 -0.05 -0.15 0.04 -0.07 -0.01 0.00 -0.00 24 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 26 8 -0.00 -0.00 0.02 -0.00 -0.00 0.02 0.00 0.00 -0.00 27 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 28 1 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 29 6 0.01 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 30 1 -0.07 -0.10 0.06 0.04 0.08 -0.03 0.01 -0.03 -0.03 31 6 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 32 1 0.06 0.06 -0.04 -0.04 -0.04 0.02 -0.01 0.00 0.00 33 1 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 34 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 -0.01 0.08 -0.04 0.01 -0.05 0.03 -0.00 0.00 -0.00 36 8 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 37 7 0.01 -0.03 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 38 1 0.03 -0.09 0.05 -0.02 0.06 -0.03 0.00 -0.01 0.01 39 6 0.02 -0.05 0.06 -0.02 0.04 -0.04 0.00 -0.00 0.00 40 1 -0.07 0.48 -0.29 0.05 -0.36 0.22 -0.00 0.02 -0.01 41 6 0.05 0.03 0.00 -0.03 -0.02 -0.00 -0.00 0.00 0.00 42 1 -0.09 -0.04 0.02 0.05 0.02 -0.01 0.00 -0.00 0.00 43 1 -0.26 0.04 -0.07 0.18 -0.02 0.05 0.00 0.00 0.00 44 6 -0.03 -0.01 -0.01 0.02 0.01 0.01 0.00 -0.00 -0.00 45 7 -0.04 -0.01 0.02 0.03 0.00 -0.01 -0.00 -0.00 -0.00 46 6 0.04 -0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 47 1 0.10 0.06 -0.01 -0.06 -0.04 0.00 -0.01 -0.00 -0.00 48 7 0.04 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.00 -0.00 49 6 -0.04 0.00 0.02 0.03 -0.00 -0.02 -0.00 0.00 0.00 50 1 0.12 0.06 -0.02 -0.08 -0.04 0.01 0.00 0.00 0.00 51 6 -0.07 -0.00 -0.02 0.05 0.00 0.01 -0.00 0.00 -0.00 52 8 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 53 26 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 54 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.04 55 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.03 56 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 57 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 58 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 59 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.02 60 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.08 -0.10 0.00 61 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 0.08 -0.03 62 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 0.02 63 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 -0.00 64 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 0.02 65 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.03 66 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 0.04 67 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 68 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.03 69 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.00 70 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 71 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 72 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 73 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.04 -0.01 74 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 75 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 76 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 77 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.05 78 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 0.05 79 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 80 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 81 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.06 82 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 83 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.02 84 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 85 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 86 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.03 -0.00 87 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.09 88 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.12 89 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.06 90 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 91 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 92 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 93 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 94 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 95 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 96 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.06 97 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.00 0.04 98 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.07 -0.06 0.11 99 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.03 0.02 -0.01 100 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.01 101 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 102 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 103 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 104 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 105 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.04 106 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.05 0.09 107 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.09 108 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.01 109 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.00 110 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.03 -0.01 111 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.03 112 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.00 113 1 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 114 1 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 115 1 0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 116 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.18 -0.01 0.05 117 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.07 118 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.11 -0.10 -0.07 119 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.11 0.01 120 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.11 0.11 121 1 -0.01 0.00 0.00 0.00 0.00 -0.00 0.28 0.02 -0.14 122 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.15 -0.21 -0.16 123 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.10 0.10 -0.22 124 1 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.07 0.09 0.06 125 1 0.01 -0.01 0.02 0.00 -0.00 0.00 0.07 -0.06 0.14 126 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.06 -0.18 0.12 127 1 0.01 -0.01 -0.03 0.02 0.01 -0.00 0.00 -0.09 -0.11 128 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 129 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 130 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 131 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.03 0.03 132 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.02 0.04 133 1 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.01 0.03 0.02 134 7 0.02 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 135 1 0.00 0.03 -0.02 -0.00 -0.00 0.00 -0.01 -0.02 0.01 136 1 0.13 -0.01 -0.18 -0.01 0.00 0.02 -0.00 0.00 0.01 137 6 -0.01 0.01 0.02 -0.01 0.01 0.02 0.00 -0.00 -0.00 138 8 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 139 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 140 1 0.00 0.00 -0.04 0.01 0.00 -0.05 -0.00 -0.00 0.00 141 1 0.01 -0.02 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 142 1 0.01 0.01 -0.04 0.01 0.01 -0.05 0.00 -0.00 0.00 143 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 144 1 0.02 0.00 -0.02 0.01 0.02 -0.02 -0.00 -0.00 0.00 145 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 146 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 147 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 148 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 149 1 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 150 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 151 1 0.00 0.01 0.01 0.00 -0.00 0.02 0.00 0.00 0.00 152 7 0.03 0.00 0.01 -0.02 -0.00 -0.01 0.00 -0.00 0.00 153 1 0.02 -0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 154 1 0.06 0.02 0.11 -0.04 -0.01 -0.08 0.00 0.00 0.00 310 311 312 A A A Frequencies -- 1381.6115 1382.7741 1385.1619 Red. masses -- 1.5868 3.1144 1.2834 Frc consts -- 1.7846 3.5085 1.4508 IR Inten -- 32.9761 63.8004 19.7298 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 2 1 0.04 0.01 -0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.04 -0.10 -0.08 -0.01 -0.03 -0.02 0.00 0.00 0.00 4 1 0.16 0.59 0.57 0.04 0.14 0.16 -0.00 -0.01 -0.01 5 6 0.00 0.07 -0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 6 1 0.02 -0.17 0.07 0.00 -0.00 0.01 -0.00 0.00 -0.00 7 1 0.04 -0.23 0.12 0.01 -0.10 0.04 -0.00 0.01 -0.00 8 6 -0.00 -0.02 -0.00 -0.01 0.00 0.02 0.00 -0.00 -0.00 9 7 -0.01 -0.03 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 10 6 0.00 0.03 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 11 1 0.04 0.06 -0.00 0.02 0.03 -0.02 -0.00 -0.00 0.00 12 7 0.02 0.02 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 13 6 -0.02 -0.03 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.05 0.09 0.01 0.02 0.04 -0.00 -0.00 -0.00 0.00 15 6 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 16 8 -0.00 0.02 0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 17 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.05 -0.04 -0.04 0.00 -0.01 -0.01 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 1 0.00 0.00 0.00 -0.04 -0.00 -0.03 -0.00 -0.00 -0.00 23 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 24 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 28 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.07 29 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.09 -0.09 30 1 0.01 -0.01 -0.01 -0.02 0.07 0.05 -0.31 0.67 0.56 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.03 32 1 -0.01 -0.00 0.00 0.02 0.01 -0.01 0.15 0.08 -0.12 33 1 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.13 -0.11 0.10 34 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 35 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.02 -0.00 36 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.02 37 7 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 38 1 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.03 -0.03 39 6 0.00 -0.00 0.00 -0.02 0.03 -0.02 -0.00 0.01 -0.01 40 1 0.00 0.01 -0.00 0.09 -0.21 0.15 0.02 -0.04 0.03 41 6 -0.00 0.00 0.00 0.05 -0.01 -0.00 0.01 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.21 0.03 -0.06 -0.05 0.01 -0.02 43 1 0.00 -0.00 0.00 -0.05 -0.00 -0.00 0.00 -0.00 -0.01 44 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 45 7 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.01 -0.00 0.00 46 6 -0.00 0.00 0.00 0.04 0.00 -0.01 0.01 0.00 -0.00 47 1 -0.00 -0.00 0.00 0.01 -0.02 -0.03 0.01 -0.00 -0.00 48 7 0.00 -0.00 -0.00 0.02 0.02 0.01 0.01 0.00 -0.00 49 6 -0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.01 50 1 -0.00 0.00 0.00 0.10 0.04 -0.03 0.02 0.01 -0.00 51 6 -0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 53 26 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 54 6 -0.01 0.00 -0.02 0.01 -0.00 0.03 -0.00 0.00 -0.00 55 6 0.01 -0.01 -0.01 -0.00 0.00 -0.03 0.00 -0.00 0.00 56 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 57 6 -0.01 0.01 0.00 0.04 -0.04 0.01 -0.00 0.00 -0.00 58 7 0.00 -0.01 0.01 -0.04 0.04 -0.03 0.00 -0.00 0.00 59 6 -0.02 0.02 0.02 0.05 -0.07 -0.03 -0.00 0.01 0.00 60 6 0.04 -0.05 0.01 -0.02 0.02 -0.04 0.00 -0.00 0.00 61 6 -0.02 0.03 -0.01 -0.04 0.05 0.01 -0.00 -0.00 -0.00 62 6 -0.00 0.00 -0.01 0.06 -0.06 0.10 -0.00 0.00 -0.00 63 6 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 64 6 -0.02 0.02 0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 65 6 -0.01 -0.00 -0.01 -0.05 0.00 -0.03 0.00 -0.00 0.00 66 6 -0.00 -0.01 0.00 0.07 -0.05 0.11 -0.00 0.00 -0.01 67 8 0.00 0.00 0.00 -0.06 -0.03 0.01 0.00 0.00 -0.00 68 8 0.00 0.00 -0.00 0.02 0.06 -0.09 -0.00 -0.00 0.01 69 7 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 70 6 0.01 -0.01 -0.01 -0.03 0.05 0.04 0.00 -0.00 -0.00 71 6 -0.00 0.01 0.02 0.01 -0.02 -0.04 -0.00 0.00 0.00 72 6 -0.00 0.00 -0.00 0.00 -0.01 -0.04 0.00 -0.00 0.00 73 6 0.02 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 74 6 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 75 6 0.00 -0.00 0.00 -0.01 0.05 0.05 0.00 -0.00 -0.00 76 6 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 77 7 -0.00 0.00 -0.02 0.02 -0.03 -0.02 -0.00 0.00 -0.00 78 6 -0.01 0.01 0.02 -0.01 0.02 0.03 0.00 -0.00 0.00 79 6 0.00 -0.00 -0.01 -0.02 0.02 0.00 0.00 -0.00 -0.00 80 6 0.01 -0.01 0.00 0.01 -0.02 -0.02 -0.00 0.00 -0.00 81 6 0.01 -0.01 0.02 -0.04 0.05 0.04 0.00 -0.00 0.00 82 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 83 6 -0.01 0.02 -0.01 0.00 -0.01 0.02 -0.00 0.00 -0.00 84 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 85 7 -0.00 0.00 0.00 0.02 -0.01 0.06 -0.00 0.00 -0.00 86 6 -0.00 0.01 0.02 -0.05 0.04 -0.14 0.00 -0.00 0.01 87 6 0.00 -0.01 -0.06 0.00 0.02 0.15 0.00 -0.00 -0.01 88 6 -0.01 0.02 0.06 0.04 -0.05 -0.04 -0.00 0.00 0.00 89 6 0.01 -0.01 -0.02 -0.04 0.04 -0.06 0.00 -0.00 0.00 90 6 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.00 0.00 0.00 91 6 0.00 -0.01 -0.02 -0.00 0.02 0.02 0.00 -0.00 -0.00 92 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 93 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 94 8 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 95 8 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 96 1 0.00 -0.04 0.03 -0.01 0.09 -0.10 0.00 -0.01 0.01 97 1 0.04 -0.00 0.03 -0.09 0.00 -0.09 0.01 -0.00 0.01 98 1 0.04 -0.04 0.07 -0.09 0.10 -0.15 0.01 -0.01 0.01 99 1 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 100 1 -0.01 0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.01 101 1 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 102 1 -0.01 -0.00 0.01 0.02 0.00 -0.03 -0.00 -0.00 0.00 103 1 -0.01 0.01 0.01 0.02 -0.02 -0.02 -0.00 0.00 0.00 104 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 105 1 -0.01 -0.02 0.02 -0.04 0.00 0.01 0.00 -0.00 0.00 106 1 0.01 0.02 0.04 -0.03 0.04 0.04 0.00 -0.00 0.00 107 1 0.02 -0.01 0.04 0.03 0.03 0.01 0.00 -0.00 0.00 108 1 -0.01 -0.02 -0.01 0.02 0.03 0.01 -0.00 -0.00 -0.00 109 1 -0.01 0.02 -0.00 0.01 -0.07 0.00 -0.00 0.00 -0.00 110 1 -0.01 0.02 -0.01 0.00 -0.03 0.01 -0.00 -0.00 0.00 111 1 -0.00 -0.01 -0.02 0.00 0.01 0.03 0.00 -0.00 -0.00 112 1 -0.00 -0.03 -0.00 -0.01 0.03 0.01 -0.00 -0.01 -0.00 113 1 -0.00 0.00 0.00 0.01 0.03 0.05 0.00 0.00 -0.00 114 1 0.00 -0.00 0.00 -0.06 0.04 -0.02 0.00 -0.00 0.00 115 1 0.00 -0.00 0.00 -0.04 -0.01 -0.06 0.00 0.00 0.00 116 1 0.07 -0.00 0.02 0.10 -0.03 0.05 -0.00 0.00 -0.00 117 1 0.02 0.00 0.02 0.10 0.02 0.06 -0.01 -0.00 -0.00 118 1 0.06 -0.03 -0.03 -0.11 -0.08 -0.01 0.01 0.00 -0.00 119 1 0.01 0.05 -0.01 -0.02 0.01 0.09 0.00 0.00 -0.01 120 1 -0.02 0.05 0.05 -0.04 -0.02 -0.00 0.00 0.01 0.00 121 1 0.13 0.00 -0.07 0.02 0.04 -0.02 0.01 -0.00 -0.00 122 1 0.05 -0.06 -0.05 0.13 -0.18 -0.09 -0.00 0.00 0.00 123 1 -0.04 0.04 -0.08 -0.05 0.05 -0.14 -0.00 0.00 -0.00 124 1 -0.06 0.08 0.06 0.17 -0.22 -0.21 -0.01 0.01 0.01 125 1 0.01 -0.01 0.02 0.09 -0.09 0.22 -0.00 0.00 -0.01 126 1 0.03 -0.09 0.06 -0.03 0.11 -0.06 0.00 -0.01 0.01 127 1 0.00 -0.00 -0.00 -0.02 -0.24 -0.29 -0.00 0.00 0.01 128 6 0.00 0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 129 8 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 130 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 131 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 132 1 0.02 -0.03 -0.04 0.01 -0.01 -0.02 -0.00 0.00 0.00 133 1 0.02 -0.03 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.00 134 7 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 135 1 0.02 0.03 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 136 1 -0.00 -0.01 -0.01 -0.01 -0.00 0.02 0.00 0.00 -0.00 137 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 138 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 139 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 140 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 141 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 142 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 143 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 144 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 145 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 146 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.03 0.04 147 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 148 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 149 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.08 -0.04 150 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.03 -0.07 151 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.03 -0.07 -0.07 152 7 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 153 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 154 1 0.00 -0.00 0.00 0.02 0.01 0.05 0.01 0.00 0.01 313 314 315 A A A Frequencies -- 1388.0510 1397.6796 1402.0427 Red. masses -- 1.8643 3.8351 4.9930 Frc consts -- 2.1163 4.4141 5.7827 IR Inten -- 50.2886 45.4207 2.6433 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 3 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.01 0.02 0.03 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 7 1 0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.01 0.04 -0.02 8 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 9 7 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 10 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.04 -0.03 0.03 12 7 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 13 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 14 1 0.01 0.01 -0.00 -0.01 -0.00 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0.00 142 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 143 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 144 1 0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.01 -0.02 0.01 145 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 146 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 147 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 148 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 149 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 150 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 151 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 152 7 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 153 1 -0.03 0.02 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 154 1 -0.07 -0.03 -0.15 0.01 0.00 0.01 0.02 0.01 0.03 316 317 318 A A A Frequencies -- 1414.0259 1418.4503 1419.7064 Red. masses -- 2.7018 2.3374 2.0904 Frc consts -- 3.1829 2.7709 2.4824 IR Inten -- 52.7480 46.8306 57.7496 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.00 0.00 -0.00 0.00 0.00 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-0.01 -0.02 0.03 -0.02 -0.01 101 1 0.02 -0.02 -0.03 0.02 -0.02 -0.03 -0.00 -0.02 -0.02 102 1 0.01 0.00 0.01 0.00 0.00 -0.00 0.01 0.00 0.01 103 1 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 104 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 105 1 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 106 1 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 107 1 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 108 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 110 1 -0.00 0.02 -0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 111 1 -0.00 0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.00 112 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 113 1 -0.01 -0.02 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.00 114 1 0.00 -0.02 -0.02 0.01 -0.01 -0.00 -0.01 0.00 -0.01 115 1 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 116 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 117 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 118 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 119 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 120 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 121 1 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 122 1 0.01 -0.02 -0.01 0.02 -0.03 -0.02 -0.02 0.02 0.02 123 1 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.02 124 1 -0.01 0.01 0.00 0.02 -0.03 -0.02 -0.04 0.05 0.04 125 1 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.02 126 1 0.02 -0.04 0.03 0.01 -0.02 0.02 0.00 -0.01 0.01 127 1 -0.00 0.04 0.05 -0.00 0.03 0.04 0.00 -0.02 -0.03 128 6 -0.00 -0.00 -0.00 0.02 0.02 0.07 0.00 0.00 0.00 129 8 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 130 6 0.00 0.01 0.01 -0.02 -0.10 -0.12 -0.00 -0.00 -0.00 131 1 -0.01 -0.02 -0.02 0.24 0.35 0.34 0.00 0.01 0.01 132 1 0.00 -0.01 -0.03 -0.08 0.19 0.59 -0.00 0.00 0.01 133 1 -0.00 -0.03 -0.01 0.01 0.47 0.17 0.00 0.01 0.00 134 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 135 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 136 1 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.00 137 6 -0.04 0.02 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 138 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 139 6 0.06 -0.05 -0.11 0.00 -0.00 -0.00 0.01 -0.01 -0.01 140 1 0.04 0.25 0.43 0.00 0.01 0.01 0.00 0.03 0.04 141 1 -0.21 0.29 0.30 -0.00 0.01 0.01 -0.02 0.03 0.03 142 1 -0.39 -0.01 0.40 -0.01 0.00 0.01 -0.04 -0.00 0.04 143 7 0.04 0.05 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 144 1 0.17 0.16 -0.16 0.01 0.01 -0.01 -0.00 -0.00 0.00 145 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 146 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.03 147 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 148 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.02 -0.09 -0.12 149 1 0.03 -0.03 -0.02 -0.00 0.00 0.00 -0.20 0.52 0.28 150 1 0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.12 0.16 0.46 151 1 -0.02 -0.02 -0.05 0.00 0.00 0.00 0.17 0.19 0.47 152 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 153 1 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 154 1 0.04 0.01 0.07 0.00 0.00 0.00 -0.01 -0.00 -0.01 322 323 324 A A A Frequencies -- 1426.2464 1428.6187 1433.5455 Red. masses -- 2.6496 2.2931 1.5688 Frc consts -- 3.1755 2.7575 1.8996 IR Inten -- 22.5970 94.8989 2.1152 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 1 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 7 1 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.01 12 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 7 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 18 1 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 20 1 -0.01 -0.00 -0.00 0.05 0.01 0.05 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 22 1 -0.00 -0.00 -0.01 -0.03 0.00 -0.02 -0.00 0.00 0.00 23 1 -0.01 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 24 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.01 0.02 0.01 -0.05 -0.06 -0.03 -0.00 -0.00 -0.01 26 8 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 0.00 27 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 28 1 -0.02 0.02 0.03 -0.01 0.01 0.01 0.01 -0.00 -0.02 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 1 0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.01 0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 33 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 34 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 35 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 36 8 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 7 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 38 1 -0.00 -0.01 0.01 0.00 0.03 -0.04 -0.00 0.00 -0.00 39 6 0.03 0.01 -0.00 -0.16 -0.04 0.02 -0.01 -0.00 0.00 40 1 -0.11 -0.06 0.02 0.62 0.32 -0.09 0.04 0.02 -0.00 41 6 -0.01 0.00 0.00 0.07 -0.00 -0.01 0.01 0.00 0.00 42 1 0.03 0.01 0.00 -0.26 -0.02 -0.05 -0.03 0.01 -0.01 43 1 0.04 -0.01 -0.01 -0.21 0.02 0.01 -0.01 -0.00 -0.01 44 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 45 7 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.00 0.00 0.00 46 6 -0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 0.00 0.00 47 1 0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 48 7 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 49 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 50 1 -0.02 -0.00 0.01 0.06 0.01 -0.03 0.01 0.00 0.00 51 6 -0.04 -0.01 -0.01 0.22 0.06 0.03 0.01 0.00 0.00 52 8 0.01 0.00 -0.00 -0.04 -0.01 0.03 -0.00 -0.00 0.00 53 26 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 54 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 55 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 56 6 0.02 -0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 57 6 -0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.01 0.02 58 7 0.01 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.01 -0.00 59 6 -0.03 0.04 0.03 -0.01 0.01 0.00 -0.00 0.01 0.03 60 6 0.03 -0.04 0.02 0.01 -0.01 0.01 -0.01 0.02 -0.00 61 6 -0.04 0.05 -0.02 -0.01 0.01 -0.00 0.02 -0.02 0.00 62 6 0.02 -0.03 -0.09 0.00 -0.01 -0.01 -0.01 0.02 -0.01 63 6 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 64 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 65 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 66 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 67 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 68 8 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 69 7 -0.01 -0.00 -0.12 -0.00 -0.00 -0.02 -0.01 0.02 0.01 70 6 0.04 -0.04 0.17 0.01 -0.01 0.03 0.01 -0.01 -0.01 71 6 0.03 -0.03 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.00 72 6 -0.02 0.01 -0.09 -0.00 0.01 -0.00 0.00 -0.00 -0.01 73 6 -0.05 0.07 0.11 -0.01 0.01 0.01 0.03 -0.03 0.00 74 6 -0.01 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 75 6 -0.01 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 77 7 0.03 -0.03 0.04 0.00 0.00 0.01 0.02 -0.02 0.01 78 6 -0.05 0.05 -0.05 -0.00 0.00 -0.01 -0.01 0.01 -0.02 79 6 0.03 -0.03 0.04 0.00 -0.01 0.00 -0.04 0.04 -0.00 80 6 0.02 -0.03 -0.01 -0.00 0.00 -0.00 0.05 -0.05 0.04 81 6 -0.04 0.04 -0.07 -0.00 0.00 -0.01 -0.03 0.03 -0.04 82 6 -0.02 0.02 0.00 -0.01 0.01 0.01 0.08 -0.10 -0.06 83 6 -0.01 0.02 -0.02 0.00 0.00 -0.00 -0.01 0.03 -0.03 84 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 85 7 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 86 6 0.03 -0.04 -0.02 0.00 -0.00 0.00 0.01 -0.02 -0.04 87 6 -0.01 0.02 0.04 0.00 -0.00 0.00 -0.01 0.02 0.02 88 6 0.00 -0.01 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 89 6 0.01 -0.01 0.03 -0.00 0.00 0.01 0.02 -0.02 -0.01 90 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 91 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 92 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 93 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 94 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 96 1 0.00 0.06 -0.05 0.00 0.01 -0.01 0.00 0.04 -0.04 97 1 -0.06 0.00 -0.04 -0.01 -0.00 -0.01 -0.05 -0.00 -0.03 98 1 -0.04 0.04 -0.06 -0.01 0.01 -0.01 -0.03 0.03 -0.04 99 1 0.07 -0.06 0.02 0.02 -0.05 -0.01 -0.15 0.48 0.12 100 1 0.07 -0.06 0.03 0.05 -0.03 -0.01 -0.48 0.22 0.16 101 1 0.01 -0.04 -0.06 0.01 -0.03 -0.04 -0.11 0.30 0.38 102 1 0.05 0.02 0.12 0.01 0.00 0.02 -0.00 -0.00 0.03 103 1 0.01 -0.09 0.07 0.01 -0.02 0.00 -0.01 0.00 0.03 104 1 0.07 -0.09 0.08 0.01 -0.02 0.01 0.02 -0.00 0.01 105 1 -0.06 -0.01 0.03 -0.01 -0.01 0.01 0.02 0.01 -0.01 106 1 -0.01 0.05 0.06 0.00 0.01 0.02 0.01 -0.02 -0.03 107 1 0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.02 -0.01 -0.01 108 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 109 1 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 110 1 -0.00 0.05 -0.02 0.00 0.01 -0.01 -0.04 -0.03 0.02 111 1 -0.01 0.01 -0.04 -0.00 0.01 -0.00 0.00 -0.07 -0.06 112 1 0.02 -0.00 0.00 0.00 0.01 0.00 0.01 -0.08 -0.03 113 1 -0.03 -0.04 0.02 -0.01 -0.02 -0.01 0.01 0.03 0.01 114 1 -0.07 0.01 -0.07 -0.01 -0.01 -0.03 0.02 0.01 0.03 115 1 -0.07 -0.02 -0.05 -0.02 -0.01 -0.01 0.04 0.01 0.01 116 1 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 117 1 0.01 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 118 1 -0.03 0.03 0.02 -0.00 0.01 0.00 -0.00 0.01 0.01 119 1 0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 120 1 -0.03 0.05 0.06 -0.01 0.01 0.02 0.01 -0.01 -0.00 121 1 0.07 0.01 -0.04 0.02 -0.00 -0.01 -0.03 0.01 0.01 122 1 -0.11 0.16 0.13 -0.02 0.03 0.02 -0.01 0.01 0.02 123 1 0.10 -0.11 0.18 0.03 -0.03 0.05 -0.05 0.06 -0.11 124 1 -0.28 0.36 0.29 -0.05 0.06 0.05 -0.01 0.01 0.01 125 1 -0.06 0.06 -0.17 -0.00 0.00 -0.02 -0.07 0.06 -0.16 126 1 0.08 -0.18 0.12 0.00 -0.01 0.01 0.06 -0.16 0.10 127 1 0.03 -0.19 -0.27 0.00 -0.01 -0.02 -0.00 0.01 0.02 128 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 129 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 130 6 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 131 1 0.03 0.04 0.04 0.01 0.01 0.01 0.01 0.01 0.01 132 1 -0.01 0.02 0.07 -0.00 0.00 0.01 -0.00 0.00 0.01 133 1 0.00 0.06 0.02 -0.00 0.01 0.00 -0.00 0.01 0.00 134 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 135 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 136 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 137 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 138 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 139 6 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 140 1 -0.00 -0.02 -0.02 0.01 0.02 0.02 0.00 0.00 0.00 141 1 0.01 -0.02 -0.02 -0.01 0.01 0.02 -0.00 0.00 0.00 142 1 0.02 -0.00 -0.02 -0.03 0.00 0.02 -0.01 0.00 0.00 143 7 -0.01 -0.01 -0.00 0.03 0.03 0.01 0.00 0.00 0.00 144 1 -0.03 -0.02 0.02 0.10 0.09 -0.08 0.01 0.01 -0.01 145 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 146 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 147 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 148 6 -0.00 0.02 0.03 -0.00 0.01 0.01 0.00 -0.00 -0.00 149 1 0.05 -0.13 -0.07 0.03 -0.06 -0.03 -0.01 0.02 0.01 150 1 0.03 -0.04 -0.11 0.02 -0.02 -0.05 -0.01 0.01 0.02 151 1 -0.04 -0.05 -0.11 -0.02 -0.02 -0.06 0.01 0.01 0.02 152 7 0.01 0.00 0.00 -0.08 -0.02 -0.02 -0.00 -0.00 -0.00 153 1 0.02 -0.01 -0.00 -0.09 0.06 0.00 -0.01 0.00 0.00 154 1 0.04 0.01 0.07 -0.19 -0.07 -0.36 -0.01 -0.00 -0.02 325 326 327 A A A Frequencies -- 1434.8046 1438.6024 1439.4833 Red. masses -- 1.2959 2.1696 1.3602 Frc consts -- 1.5718 2.6455 1.6606 IR Inten -- 2.2340 0.2959 4.1248 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 12 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.02 23 1 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 0.01 24 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 26 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 0.01 0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 41 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 -0.01 0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 44 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 45 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 48 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 49 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 50 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 51 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 52 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 53 26 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 54 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 55 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.00 56 6 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 57 6 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 58 7 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 59 6 -0.00 0.00 0.02 -0.02 0.01 -0.09 0.00 -0.01 -0.03 60 6 -0.00 0.00 -0.00 0.05 -0.06 0.01 0.01 -0.01 0.00 61 6 0.00 -0.00 0.00 -0.05 0.06 0.00 -0.01 0.01 -0.00 62 6 -0.00 0.00 -0.01 0.05 -0.05 0.02 0.01 -0.01 0.01 63 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 64 6 0.00 -0.00 0.00 -0.02 0.02 0.00 -0.00 0.00 -0.00 65 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 66 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 67 8 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 68 8 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 69 7 -0.01 0.01 -0.01 0.01 -0.02 -0.03 0.01 -0.01 0.00 70 6 0.01 -0.01 0.02 0.00 0.00 0.07 -0.02 0.02 -0.01 71 6 -0.00 -0.00 -0.03 0.02 -0.03 -0.07 -0.00 0.00 0.02 72 6 -0.01 0.01 0.02 -0.02 0.03 0.04 0.02 -0.02 -0.01 73 6 0.02 -0.02 0.01 -0.04 0.05 -0.00 -0.02 0.02 -0.01 74 6 0.01 -0.01 0.02 0.02 -0.01 0.07 -0.05 0.03 -0.12 75 6 0.01 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.01 0.00 76 6 -0.08 -0.07 -0.07 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 77 7 0.01 -0.01 -0.00 -0.04 0.05 0.02 -0.02 0.02 0.00 78 6 -0.02 0.02 0.01 0.05 -0.07 -0.04 0.03 -0.03 -0.01 79 6 0.01 -0.02 0.01 -0.03 0.03 -0.02 -0.01 0.01 -0.01 80 6 0.00 -0.01 -0.01 -0.01 0.02 0.03 -0.01 0.01 0.01 81 6 -0.01 0.02 -0.00 0.04 -0.05 -0.01 0.02 -0.02 0.01 82 6 -0.01 0.02 0.01 0.03 -0.04 -0.02 0.01 -0.01 -0.01 83 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 84 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 85 7 -0.01 0.01 0.01 0.02 -0.03 -0.04 0.01 -0.01 -0.01 86 6 0.01 -0.01 -0.02 -0.01 0.02 0.06 -0.01 0.02 0.02 87 6 -0.01 0.01 0.01 0.01 -0.02 -0.05 0.01 -0.01 -0.02 88 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.00 0.00 0.00 89 6 0.01 -0.01 -0.01 -0.04 0.05 0.06 -0.02 0.02 0.01 90 6 0.00 -0.00 -0.00 0.02 -0.02 0.08 0.00 0.00 0.01 91 6 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 92 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 93 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 94 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 95 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 96 1 -0.00 0.02 -0.01 0.03 0.06 -0.29 0.00 -0.01 -0.03 97 1 -0.02 0.00 -0.00 -0.09 -0.05 -0.27 0.01 -0.01 -0.03 98 1 -0.01 0.01 -0.01 -0.17 0.15 -0.17 -0.02 0.02 -0.01 99 1 0.03 -0.08 -0.02 -0.06 0.19 0.05 -0.02 0.05 0.01 100 1 0.08 -0.04 -0.02 -0.20 0.10 0.05 -0.05 0.03 0.01 101 1 0.01 -0.05 -0.06 -0.03 0.12 0.13 -0.00 0.03 0.03 102 1 -0.02 -0.01 -0.09 -0.05 -0.02 -0.22 0.23 0.06 0.44 103 1 0.00 0.03 -0.04 0.06 0.05 -0.25 -0.05 -0.27 0.50 104 1 -0.03 0.04 -0.03 -0.19 0.04 -0.13 0.38 -0.14 0.33 105 1 -0.00 0.01 -0.00 -0.05 -0.05 0.06 -0.01 -0.01 0.01 106 1 0.00 -0.00 -0.01 -0.00 0.07 0.11 -0.00 0.01 0.02 107 1 -0.01 -0.00 -0.01 0.04 0.01 0.04 0.01 0.01 0.01 108 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 109 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 110 1 0.00 0.02 -0.01 -0.01 -0.04 0.03 -0.00 -0.02 0.01 111 1 -0.00 0.02 -0.00 0.01 -0.04 0.00 0.00 -0.02 0.01 112 1 0.01 0.02 0.01 -0.01 -0.04 -0.02 -0.01 -0.01 -0.01 113 1 0.26 0.44 0.15 0.05 0.08 0.02 0.07 0.11 0.03 114 1 0.22 0.22 0.48 0.04 0.03 0.08 0.04 0.07 0.13 115 1 0.49 0.21 0.15 0.08 0.04 0.03 0.12 0.07 0.01 116 1 -0.00 -0.00 0.00 0.04 -0.00 0.01 0.01 0.00 0.00 117 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 118 1 0.00 0.00 0.00 -0.05 0.00 -0.00 -0.01 -0.01 -0.01 119 1 0.00 0.00 -0.00 -0.01 -0.01 0.05 -0.00 0.00 0.01 120 1 0.01 -0.00 0.00 -0.05 0.05 0.04 -0.01 0.00 0.00 121 1 -0.01 0.01 0.00 0.07 -0.02 -0.03 0.01 -0.01 -0.00 122 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.02 123 1 -0.02 0.02 -0.05 0.12 -0.12 0.30 0.05 -0.05 0.11 124 1 -0.03 0.04 0.03 -0.00 -0.00 -0.02 0.05 -0.06 -0.05 125 1 -0.03 0.02 -0.06 0.14 -0.12 0.31 0.05 -0.04 0.10 126 1 0.01 -0.01 0.01 -0.04 0.06 -0.06 -0.02 0.04 -0.03 127 1 -0.01 0.01 0.03 0.00 0.01 0.01 -0.01 -0.01 -0.01 128 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 129 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 130 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 131 1 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.00 0.00 0.00 132 1 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 0.00 0.00 133 1 -0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 134 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 135 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 136 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 137 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 138 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 139 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 140 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 141 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 142 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 143 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 144 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 145 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 146 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 147 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 148 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 149 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 150 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 151 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 152 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 154 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 328 329 330 A A A Frequencies -- 1442.7243 1446.7671 1453.4162 Red. masses -- 1.5815 1.2171 1.6114 Frc consts -- 1.9395 1.5010 2.0055 IR Inten -- 1.2142 3.6092 21.2542 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 12 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 24 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 0.00 0.00 -0.00 0.00 0.00 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47 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 48 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 49 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 50 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 52 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 53 26 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 54 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 55 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 56 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 57 6 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 58 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 59 6 -0.02 0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.01 -0.07 60 6 0.02 -0.03 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 61 6 -0.02 0.03 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.03 62 6 0.02 -0.02 0.01 -0.00 0.00 0.00 0.01 -0.01 0.02 63 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.03 0.05 -0.10 64 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 65 6 -0.00 -0.00 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1.7349 1.0905 2.4939 Frc consts -- 2.1622 1.4140 3.2508 IR Inten -- 4.6003 1.9988 23.8165 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 3 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 7 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 11 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.02 0.03 12 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 13 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 14 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 7 -0.00 0.00 0.00 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-0.01 -0.00 0.00 -0.00 0.00 -0.05 0.06 -0.00 55 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 56 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.04 57 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.03 58 7 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.03 59 6 0.02 -0.01 0.08 0.00 -0.00 0.00 -0.00 -0.01 -0.12 60 6 -0.05 0.06 0.01 -0.00 0.00 0.00 0.02 -0.03 -0.02 61 6 0.03 -0.04 -0.01 -0.00 0.00 -0.00 0.02 -0.01 0.07 62 6 -0.01 0.01 -0.04 0.00 -0.00 -0.00 -0.01 0.01 -0.02 63 6 -0.03 0.06 -0.09 0.00 -0.00 0.00 -0.00 0.01 -0.03 64 6 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 65 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.05 66 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 67 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 68 8 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 69 7 0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.02 -0.02 -0.00 70 6 0.01 -0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.02 71 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 72 6 -0.01 0.01 -0.00 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145 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 146 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 147 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 148 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 149 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 150 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 151 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 152 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 153 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 154 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 334 335 336 A A A Frequencies -- 1489.4066 1492.7777 1495.8434 Red. masses -- 1.4478 1.1424 2.3196 Frc consts -- 1.8922 1.4999 3.0580 IR Inten -- 23.2968 60.5754 37.2689 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 2 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 0.04 0.01 0.10 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 4 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 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115 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 116 1 0.09 0.59 -0.29 -0.00 -0.01 0.00 -0.04 -0.16 0.08 117 1 0.27 -0.17 -0.58 -0.00 0.00 0.01 -0.08 0.05 0.16 118 1 -0.04 0.03 0.02 0.01 -0.00 -0.00 0.10 -0.02 -0.01 119 1 -0.00 -0.02 0.02 0.00 0.00 -0.01 0.03 0.01 -0.10 120 1 -0.03 -0.03 -0.03 0.00 -0.00 -0.00 0.00 -0.03 -0.04 121 1 0.03 -0.04 0.01 0.00 -0.00 0.00 0.02 -0.05 0.01 122 1 -0.02 0.03 -0.01 -0.01 0.02 0.01 -0.19 0.26 0.15 123 1 0.03 -0.03 0.03 0.00 -0.00 0.00 0.01 -0.02 -0.07 124 1 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.05 0.07 0.08 125 1 0.01 -0.00 0.07 0.00 -0.00 -0.01 0.03 -0.04 -0.00 126 1 0.02 -0.04 0.04 0.00 -0.01 0.00 0.07 -0.14 0.11 127 1 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 0.04 0.05 128 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 129 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 130 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 131 1 0.00 0.02 -0.01 0.01 0.03 -0.01 -0.06 -0.23 0.09 132 1 -0.02 0.01 -0.00 -0.04 0.02 -0.01 0.26 -0.14 0.05 133 1 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 0.03 0.16 0.04 134 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 135 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 137 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 138 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 139 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 140 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 141 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 142 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 143 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 144 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 145 1 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 146 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 147 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 148 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 149 1 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.03 -0.02 0.00 150 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.02 151 1 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 0.01 152 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 153 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 1 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 337 338 339 A A A Frequencies -- 1498.1189 1498.8859 1500.5640 Red. masses -- 1.4093 1.0841 1.1755 Frc consts -- 1.8636 1.4351 1.5595 IR Inten -- 143.3301 53.5656 2.5220 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 1 0.04 0.01 0.14 0.00 0.00 0.01 -0.00 -0.00 -0.02 3 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 0.00 0.13 0.15 0.00 0.01 0.01 -0.00 -0.01 -0.02 7 1 0.16 -0.04 0.04 0.02 -0.00 0.00 -0.02 -0.00 -0.00 8 6 -0.03 0.00 0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 0.04 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.06 -0.07 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.00 11 1 0.17 0.10 -0.14 0.02 0.01 -0.01 -0.01 -0.00 0.00 12 7 0.02 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 0.05 0.06 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 7 0.01 -0.00 -0.00 -0.03 0.02 0.02 0.00 -0.00 -0.00 18 1 -0.03 0.02 0.02 0.18 -0.09 -0.12 -0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.00 0.00 -0.00 20 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 0.01 -0.01 -0.01 -0.03 0.02 0.03 -0.00 0.00 0.00 23 1 -0.00 -0.01 0.00 0.02 0.04 -0.01 -0.00 0.00 -0.00 24 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 26 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 32 1 0.02 -0.03 -0.04 -0.00 0.00 0.00 -0.02 0.04 0.05 33 1 0.05 -0.02 0.02 -0.01 0.00 -0.00 -0.05 0.02 -0.02 34 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 6 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.03 -0.09 0.05 -0.00 -0.01 0.00 0.00 0.01 -0.01 43 1 -0.00 0.03 0.10 -0.00 0.00 0.01 -0.00 -0.00 -0.01 44 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 7 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 47 1 0.02 0.03 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 48 7 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 49 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 50 1 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 51 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 52 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 53 26 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 55 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 56 6 -0.01 0.02 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 57 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 58 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 59 6 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.03 60 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 61 6 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.02 62 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 63 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 64 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 67 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 69 7 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 70 6 0.02 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 71 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 72 6 0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.01 0.01 0.01 73 6 0.02 -0.02 0.03 0.00 -0.00 0.00 -0.01 0.01 -0.01 74 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 75 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 76 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 77 7 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 78 6 -0.00 -0.00 -0.04 -0.00 -0.00 -0.01 0.00 0.00 0.03 79 6 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 80 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 81 6 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 82 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 83 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 84 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 85 7 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 86 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 87 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 88 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 89 6 0.03 -0.03 0.02 0.00 -0.00 0.00 -0.03 0.03 -0.02 90 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 91 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 92 6 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.06 -0.04 -0.00 93 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 94 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 95 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 96 1 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.09 -0.00 97 1 -0.02 0.01 0.03 0.00 -0.00 0.00 0.09 -0.02 -0.02 98 1 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.02 0.02 -0.02 99 1 0.02 0.02 0.02 0.00 0.01 0.01 -0.01 -0.01 -0.01 100 1 -0.00 -0.02 0.04 0.00 -0.01 0.01 -0.00 0.01 -0.02 101 1 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 102 1 -0.07 -0.01 -0.02 -0.02 -0.00 -0.01 0.04 0.01 0.01 103 1 -0.05 0.09 0.05 -0.01 0.02 0.01 0.02 -0.05 -0.03 104 1 0.05 0.03 0.02 0.01 0.01 0.01 -0.03 -0.01 -0.02 105 1 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 -0.03 106 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.04 107 1 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.03 0.04 108 1 0.13 0.06 0.12 0.03 0.02 0.03 0.43 0.21 0.42 109 1 0.15 0.06 -0.11 0.04 0.01 -0.03 0.51 0.21 -0.38 110 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 111 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 112 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 113 1 -0.02 -0.00 0.02 -0.01 -0.00 0.01 0.01 0.00 -0.01 114 1 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 115 1 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 116 1 0.02 0.08 -0.04 0.00 0.01 -0.00 -0.01 -0.04 0.02 117 1 0.04 -0.02 -0.08 0.00 -0.00 -0.01 -0.02 0.01 0.03 118 1 -0.05 0.01 0.01 -0.01 0.00 0.00 -0.14 -0.01 -0.02 119 1 -0.02 -0.01 0.05 -0.00 -0.00 0.01 -0.05 -0.04 0.16 120 1 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 121 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 122 1 0.06 -0.09 -0.06 0.01 -0.01 -0.01 -0.04 0.06 0.04 123 1 0.01 -0.00 0.05 0.00 -0.00 0.01 -0.00 -0.00 -0.02 124 1 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.02 0.03 0.02 125 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 126 1 -0.03 0.04 -0.04 -0.01 0.01 -0.01 0.01 -0.02 0.02 127 1 0.00 -0.02 -0.03 0.00 -0.00 -0.01 0.00 0.00 0.01 128 6 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 129 8 -0.02 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 130 6 -0.03 0.02 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 131 1 -0.10 -0.42 0.16 -0.01 -0.04 0.02 0.02 0.07 -0.03 132 1 0.47 -0.25 0.09 0.05 -0.03 0.01 -0.08 0.04 -0.02 133 1 0.06 0.30 0.08 0.01 0.03 0.01 -0.01 -0.05 -0.02 134 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 135 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 136 1 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 137 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 138 8 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.00 -0.00 0.00 139 6 0.01 -0.00 0.00 -0.05 0.01 -0.03 0.00 -0.00 0.00 140 1 0.00 0.03 0.05 -0.03 -0.19 -0.31 0.00 0.01 0.01 141 1 -0.05 -0.06 -0.04 0.35 0.40 0.26 -0.01 -0.02 -0.01 142 1 -0.06 0.05 -0.06 0.38 -0.32 0.44 -0.01 0.01 -0.02 143 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 144 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 145 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 146 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 147 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 148 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 149 1 0.02 0.01 -0.00 -0.00 -0.01 -0.00 -0.03 -0.02 0.00 150 1 0.02 -0.01 0.02 -0.00 -0.00 -0.01 -0.02 0.01 -0.02 151 1 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.02 152 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 153 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 154 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 340 341 342 A A A Frequencies -- 1502.4223 1504.2101 1505.7351 Red. masses -- 1.1314 1.2485 1.4628 Frc consts -- 1.5046 1.6644 1.9540 IR Inten -- 90.0705 65.4407 5.5283 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.00 -0.00 -0.01 0.02 0.01 0.03 -0.01 -0.00 0.01 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 4 1 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.01 0.02 5 6 0.00 0.00 0.00 -0.03 -0.03 -0.05 -0.03 -0.02 -0.02 6 1 -0.00 -0.01 -0.02 0.01 0.25 0.47 0.01 0.12 0.34 7 1 -0.03 -0.00 -0.00 0.51 0.04 0.08 0.38 0.10 0.05 8 6 0.00 0.00 -0.00 -0.04 -0.00 0.03 0.01 -0.02 -0.02 9 7 -0.00 -0.00 -0.00 0.03 0.03 -0.02 -0.02 -0.02 0.02 10 6 0.00 0.00 -0.00 -0.05 -0.06 0.02 0.05 0.05 -0.02 11 1 -0.00 -0.00 0.00 0.12 0.07 -0.10 -0.13 -0.08 0.10 12 7 0.00 0.00 -0.00 0.01 0.02 0.00 -0.02 -0.03 0.00 13 6 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.01 0.03 0.01 14 1 0.00 0.00 0.00 0.03 0.01 -0.02 -0.05 -0.10 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 7 -0.03 0.01 0.03 0.00 -0.00 -0.00 -0.01 0.01 0.01 28 1 0.11 -0.09 -0.16 -0.01 0.00 0.01 0.04 -0.03 -0.05 29 6 0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 31 6 -0.05 0.03 0.02 -0.00 0.00 0.00 0.02 -0.02 -0.01 32 1 0.15 -0.30 -0.35 0.01 -0.01 -0.01 -0.09 0.16 0.20 33 1 0.42 -0.18 0.16 0.01 -0.01 0.01 -0.22 0.11 -0.09 34 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 41 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 42 1 0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.04 -0.01 0.01 43 1 -0.01 0.00 0.01 0.00 0.01 0.02 0.02 0.00 0.01 44 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 45 7 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.03 0.02 0.01 46 6 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.05 -0.03 0.00 47 1 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.07 0.11 0.05 48 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 49 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.01 50 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.07 0.03 -0.01 51 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 53 26 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 54 6 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 55 6 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.02 56 6 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.02 0.01 57 6 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.02 58 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 59 6 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 60 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 61 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 62 6 -0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.05 63 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 64 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 65 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 66 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 67 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 68 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 69 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 70 6 0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.04 0.05 0.00 71 6 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 72 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.02 73 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.02 -0.03 74 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 75 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 76 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 77 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 78 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 79 6 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.02 80 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.03 81 6 -0.00 0.01 0.00 -0.00 0.01 0.01 0.01 -0.02 -0.03 82 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 83 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 84 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 85 7 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 86 6 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.02 0.03 -0.00 87 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 88 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 89 6 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 90 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 91 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 92 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 93 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 94 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 95 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 96 1 0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 97 1 0.02 -0.00 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.00 98 1 -0.01 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.01 0.01 99 1 -0.02 -0.03 -0.03 -0.01 -0.00 -0.01 0.04 0.04 0.05 100 1 0.01 0.03 -0.05 -0.00 0.01 -0.01 0.00 -0.05 0.08 101 1 0.01 0.03 0.01 -0.00 0.01 0.01 -0.00 -0.05 -0.03 102 1 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.12 0.02 0.06 103 1 0.00 -0.01 -0.00 -0.04 0.07 0.04 0.09 -0.16 -0.08 104 1 -0.00 -0.00 -0.00 0.04 0.02 0.02 -0.10 -0.06 -0.05 105 1 0.02 0.01 -0.01 0.02 0.02 -0.02 -0.06 -0.05 0.06 106 1 0.01 -0.02 -0.02 0.02 -0.03 -0.03 -0.04 0.09 0.09 107 1 -0.00 -0.01 0.02 -0.01 -0.03 0.02 0.03 0.06 -0.07 108 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.03 0.01 0.03 109 1 0.03 0.01 -0.02 -0.02 -0.01 0.02 0.03 0.01 -0.02 110 1 -0.02 -0.01 -0.00 0.01 -0.01 0.01 0.03 0.02 -0.00 111 1 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 0.00 0.01 0.05 112 1 0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.03 -0.00 0.01 113 1 0.00 0.00 -0.00 -0.01 0.00 0.02 0.02 -0.01 -0.03 114 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.02 115 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.02 -0.03 116 1 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.00 -0.02 0.01 117 1 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.00 0.01 0.02 118 1 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 119 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 -0.02 120 1 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.03 0.04 121 1 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.04 -0.02 122 1 -0.02 0.03 0.02 -0.00 0.01 -0.01 0.02 -0.03 0.00 123 1 -0.00 -0.00 -0.00 0.01 -0.01 0.04 -0.03 0.03 -0.10 124 1 -0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.02 125 1 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.04 0.04 -0.07 126 1 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 127 1 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.03 0.04 128 6 -0.00 0.00 0.00 -0.00 0.01 0.02 0.00 0.00 -0.00 129 8 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 130 6 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.00 0.00 -0.01 131 1 0.01 0.03 -0.02 0.07 0.33 -0.14 -0.02 -0.09 0.05 132 1 -0.03 0.02 -0.00 -0.36 0.19 -0.07 0.09 -0.05 0.01 133 1 0.00 -0.02 -0.01 -0.03 -0.24 -0.08 -0.01 0.06 0.03 134 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 135 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 136 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 137 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 138 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 139 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 140 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 141 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 142 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 143 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 144 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 145 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 146 6 0.03 0.00 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.00 147 8 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 148 6 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.03 0.00 -0.00 149 1 0.38 0.25 -0.04 -0.02 -0.01 0.00 0.27 0.20 -0.02 150 1 0.28 -0.14 0.28 -0.02 0.01 -0.02 0.22 -0.12 0.21 151 1 -0.09 -0.11 -0.19 0.01 0.01 0.01 -0.07 -0.11 -0.13 152 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 153 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 154 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 343 344 345 A A A Frequencies -- 1506.5446 1507.4830 1509.0441 Red. masses -- 1.2632 1.9237 2.7714 Frc consts -- 1.6892 2.5757 3.7184 IR Inten -- 55.6823 105.4918 69.3816 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 1 -0.02 -0.01 -0.00 -0.03 -0.01 -0.01 0.01 0.00 0.01 3 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.02 0.00 0.01 0.01 0.00 -0.00 0.00 5 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 -0.00 -0.01 -0.01 6 1 0.00 0.08 0.27 0.00 0.04 0.19 0.00 0.05 0.06 7 1 0.30 0.10 0.03 0.21 0.09 0.02 0.06 -0.01 0.01 8 6 0.01 -0.02 -0.03 0.02 -0.01 -0.04 -0.01 0.01 0.02 9 7 -0.03 -0.03 0.02 -0.04 -0.03 0.02 0.02 0.02 -0.01 10 6 0.06 0.07 -0.03 0.07 0.07 -0.03 -0.03 -0.04 0.02 11 1 -0.16 -0.10 0.13 -0.18 -0.11 0.14 0.09 0.05 -0.07 12 7 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.01 0.01 -0.00 13 6 0.01 0.03 0.01 0.01 0.03 0.01 -0.00 -0.01 -0.00 14 1 -0.06 -0.10 0.00 -0.06 -0.10 0.00 0.03 0.04 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 23 1 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 24 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 7 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 -0.04 0.03 0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.01 29 6 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 30 1 0.00 -0.02 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 31 6 -0.04 0.03 0.01 0.02 -0.02 -0.01 0.00 -0.00 -0.00 32 1 0.13 -0.25 -0.30 -0.08 0.17 0.20 -0.01 0.02 0.03 33 1 0.34 -0.16 0.14 -0.23 0.11 -0.10 -0.03 0.01 -0.01 34 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 39 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 40 1 -0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.03 0.01 -0.01 41 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 42 1 0.01 0.01 -0.01 0.10 0.07 -0.04 0.16 0.03 -0.02 43 1 -0.00 -0.00 -0.01 -0.04 -0.02 -0.06 -0.09 0.00 0.00 44 6 0.00 0.01 0.00 -0.01 0.04 0.04 -0.05 0.07 0.09 45 7 -0.01 -0.00 -0.00 -0.05 -0.05 -0.01 -0.10 -0.10 -0.02 46 6 0.01 0.01 -0.00 0.10 0.06 -0.00 0.21 0.13 -0.00 47 1 -0.01 -0.02 -0.01 -0.13 -0.20 -0.09 -0.30 -0.44 -0.20 48 7 -0.00 -0.00 0.00 -0.04 -0.01 0.01 -0.08 -0.03 0.02 49 6 0.00 -0.00 -0.00 0.03 -0.00 -0.02 0.08 0.00 -0.04 50 1 -0.00 -0.01 -0.00 -0.11 -0.05 0.01 -0.26 -0.11 0.05 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 52 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 53 26 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 54 6 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.02 55 6 0.00 -0.00 0.01 -0.01 0.01 -0.04 0.01 -0.01 0.04 56 6 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.01 -0.01 0.02 57 6 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 0.00 0.02 58 7 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.03 59 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.02 0.02 -0.03 60 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 61 6 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 62 6 0.01 -0.01 -0.01 -0.02 0.03 0.08 0.01 -0.02 -0.08 63 6 0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 64 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 65 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 66 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 67 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 68 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 69 7 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.01 -0.01 0.02 70 6 -0.01 0.01 0.00 0.06 -0.07 0.00 -0.05 0.06 -0.00 71 6 0.00 -0.00 -0.01 -0.00 0.00 0.03 -0.00 0.01 -0.03 72 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.01 73 6 -0.00 0.00 -0.01 0.01 -0.01 0.03 -0.00 -0.00 -0.02 74 6 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.00 0.01 0.01 75 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 76 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 77 7 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 78 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.01 -0.01 79 6 0.00 -0.00 0.00 0.01 -0.01 -0.02 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 154 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 346 347 348 A A A Frequencies -- 1513.1414 1513.7972 1515.1589 Red. masses -- 1.0561 1.0563 1.2690 Frc consts -- 1.4247 1.4261 1.7165 IR Inten -- 6.1760 4.1386 40.0344 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 1 -0.01 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 1 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 11 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 12 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 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0.00 -0.00 -0.00 -0.01 0.01 -0.01 87 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 88 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 89 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.03 0.02 90 6 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 91 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.02 92 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 93 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 95 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.01 -0.03 -0.09 -0.00 0.00 0.01 0.02 -0.14 -0.08 97 1 -0.04 0.03 0.09 0.00 -0.00 -0.01 0.07 0.01 0.10 98 1 -0.10 -0.10 0.01 0.01 0.01 -0.00 -0.13 -0.08 -0.01 99 1 -0.02 0.01 -0.01 -0.05 0.03 -0.02 0.06 0.17 0.12 100 1 0.01 -0.01 0.01 0.03 -0.04 0.03 0.02 -0.18 0.27 101 1 -0.02 -0.02 0.01 -0.06 -0.06 0.02 -0.07 -0.21 -0.09 102 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.30 0.04 0.01 103 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.13 -0.29 -0.09 104 1 -0.00 -0.01 -0.00 -0.00 0.00 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0.00 -0.00 0.03 -0.04 -0.02 123 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 124 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.05 0.01 125 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.06 126 1 -0.00 0.01 -0.00 0.00 0.00 0.00 0.02 -0.01 0.01 127 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.05 128 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 129 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 130 6 -0.04 -0.01 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 131 1 -0.14 0.14 -0.54 0.01 -0.01 0.04 0.00 -0.01 0.02 132 1 0.12 0.01 0.35 -0.01 -0.00 -0.03 -0.00 -0.00 -0.01 133 1 0.62 0.13 -0.27 -0.05 -0.01 0.02 -0.02 -0.01 0.01 134 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 135 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 136 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 137 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 138 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 139 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 140 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 141 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 142 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 143 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 144 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 145 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 146 6 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.00 0.00 -0.00 147 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 148 6 -0.00 -0.00 0.00 -0.00 -0.05 0.02 0.00 0.00 -0.00 149 1 0.03 -0.01 -0.01 0.37 -0.13 -0.18 -0.02 0.00 0.01 150 1 -0.03 0.02 0.02 -0.40 0.29 0.20 0.02 -0.01 -0.01 151 1 0.01 0.04 -0.03 0.12 0.56 -0.40 -0.01 -0.03 0.02 152 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 153 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 154 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 349 350 351 A A A Frequencies -- 1516.1798 1516.2188 1516.8082 Red. masses -- 1.0562 1.0506 1.1151 Frc consts -- 1.4305 1.4230 1.5116 IR Inten -- 10.5476 7.4559 9.5065 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 12 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 7 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 -0.13 0.06 0.08 0.01 -0.01 -0.01 -0.00 0.00 0.00 19 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 27 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 34 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 35 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 36 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 44 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 47 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 48 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 49 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 51 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 52 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 53 26 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 54 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 55 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 56 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 57 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 58 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 59 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 60 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 61 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 62 6 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 63 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 64 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 65 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 66 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 67 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 68 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 69 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 70 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 71 6 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 72 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 73 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 74 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 75 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 76 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 77 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 78 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 79 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 80 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 81 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 82 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 83 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 84 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 85 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 86 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 87 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.01 88 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.00 89 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 90 6 -0.00 -0.00 0.00 -0.04 -0.04 0.01 -0.03 0.02 0.01 91 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.01 -0.04 92 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 93 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 94 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 95 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 96 1 -0.01 0.02 0.04 -0.07 0.19 0.40 0.03 -0.41 0.04 97 1 0.01 -0.01 -0.04 0.16 -0.14 -0.43 0.43 -0.10 -0.08 98 1 0.05 0.04 -0.00 0.50 0.46 -0.06 -0.08 0.17 -0.14 99 1 -0.00 0.00 0.00 0.00 0.04 0.02 -0.00 -0.05 -0.02 100 1 0.00 -0.00 0.00 0.01 -0.04 0.06 -0.01 0.05 -0.07 101 1 -0.00 -0.00 -0.00 -0.02 -0.05 -0.01 0.03 0.06 0.01 102 1 0.01 0.00 0.00 0.08 0.01 0.01 -0.05 -0.00 0.01 103 1 0.01 -0.01 -0.01 0.03 -0.07 -0.02 -0.01 0.04 0.00 104 1 -0.01 -0.00 -0.01 -0.04 0.01 -0.03 0.01 -0.02 0.02 105 1 0.01 0.01 -0.01 0.05 0.02 -0.04 -0.19 -0.08 0.14 106 1 0.00 -0.01 -0.02 0.02 -0.05 -0.05 -0.05 0.18 0.19 107 1 -0.00 -0.01 0.02 -0.00 -0.03 0.06 -0.01 0.08 -0.22 108 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.05 -0.09 109 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 -0.03 0.08 110 1 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 111 1 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.01 0.00 112 1 0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.01 0.01 0.01 113 1 0.01 -0.00 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.00 114 1 0.00 0.00 0.00 0.03 -0.03 0.01 -0.02 0.02 -0.00 115 1 -0.00 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.01 116 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 117 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 118 1 0.01 0.00 0.00 0.03 0.01 0.00 -0.37 0.05 0.01 119 1 0.00 0.00 -0.01 0.01 0.00 -0.03 -0.08 -0.03 0.39 120 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.03 -0.04 121 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 122 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.02 123 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 124 1 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 125 1 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.03 -0.05 126 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 127 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 128 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 129 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 130 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 131 1 -0.00 0.00 -0.01 -0.03 0.01 -0.09 -0.01 -0.01 -0.01 132 1 0.00 -0.00 0.01 0.05 -0.01 0.08 0.02 -0.01 0.01 133 1 0.01 0.00 -0.00 0.12 0.04 -0.05 0.02 0.01 -0.00 134 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 135 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 136 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 137 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 138 8 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 139 6 -0.03 -0.04 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 140 1 0.08 0.62 -0.30 -0.01 -0.06 0.03 0.00 0.02 -0.01 141 1 0.58 0.01 -0.12 -0.05 -0.00 0.01 0.01 -0.00 -0.00 142 1 -0.33 0.07 0.13 0.03 -0.01 -0.01 -0.01 0.00 0.00 143 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 144 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 145 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 146 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 147 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 148 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 149 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 150 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 151 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 152 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 153 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 154 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 352 353 354 A A A Frequencies -- 1517.8878 1518.8481 1521.0566 Red. masses -- 1.1515 1.1780 1.4574 Frc consts -- 1.5632 1.6011 1.9867 IR Inten -- 1.9289 3.9768 1.5642 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 7 1 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 12 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 1 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 0.01 -0.01 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 30 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.01 0.03 0.03 0.01 -0.02 -0.03 0.00 -0.01 -0.01 33 1 -0.03 0.02 -0.02 0.03 -0.02 0.02 0.01 -0.00 0.00 34 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 36 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 41 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 43 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 44 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 45 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 46 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.00 -0.00 -0.00 48 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 49 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 50 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 51 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 52 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 53 26 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 54 6 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.02 55 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.03 56 6 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.02 0.00 57 6 -0.00 0.01 0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.00 58 7 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.02 59 6 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.03 60 6 -0.00 0.00 0.03 -0.00 0.00 0.00 -0.01 0.01 0.05 61 6 -0.02 0.01 -0.01 -0.00 0.00 -0.01 -0.03 0.03 -0.02 62 6 0.01 -0.01 -0.02 0.00 -0.00 0.00 0.03 -0.04 -0.07 63 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.00 0.01 64 6 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.01 -0.03 -0.02 65 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 66 6 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 67 8 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 68 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 69 7 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.02 0.01 70 6 -0.02 0.02 -0.00 -0.01 0.01 0.01 -0.05 0.06 0.03 71 6 -0.01 0.02 -0.00 -0.00 0.01 -0.02 -0.00 -0.01 -0.07 72 6 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.03 -0.03 0.03 73 6 0.02 -0.03 0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.03 74 6 0.01 0.02 0.00 0.02 -0.00 -0.01 0.01 -0.03 0.00 75 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 76 6 0.01 -0.03 0.01 0.01 -0.02 0.01 0.00 0.01 -0.01 77 7 -0.00 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.01 -0.01 78 6 -0.01 0.01 -0.04 0.02 -0.02 0.02 -0.00 0.01 0.03 79 6 0.02 -0.03 -0.00 -0.02 0.03 -0.01 -0.01 0.01 0.01 80 6 -0.01 0.01 0.02 0.02 -0.02 -0.02 -0.00 0.00 -0.02 81 6 0.00 -0.01 0.00 -0.01 0.02 0.05 0.00 -0.00 -0.01 82 6 -0.01 -0.00 0.02 0.01 0.02 -0.03 0.00 -0.00 -0.00 83 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 84 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 85 7 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 86 6 0.00 -0.00 -0.00 0.02 -0.03 0.01 -0.00 0.00 0.00 87 6 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 88 6 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 89 6 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.02 -0.03 -0.00 90 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 91 6 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 92 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 94 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 95 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.01 -0.07 0.01 0.00 -0.02 0.00 0.01 -0.11 0.01 97 1 0.07 -0.01 0.00 0.02 -0.00 -0.01 0.12 -0.03 -0.02 98 1 -0.02 0.02 -0.02 -0.00 0.01 -0.01 -0.02 0.05 -0.04 99 1 -0.03 -0.13 -0.08 0.01 0.28 0.14 0.02 -0.02 0.00 100 1 -0.02 0.13 -0.20 0.08 -0.28 0.39 -0.01 0.01 -0.01 101 1 0.06 0.17 0.06 -0.17 -0.37 -0.10 0.02 0.02 -0.01 102 1 -0.01 0.01 0.19 -0.27 -0.02 0.06 -0.24 -0.04 -0.15 103 1 0.10 -0.11 -0.17 -0.08 0.20 -0.00 -0.18 0.31 0.20 104 1 -0.17 -0.23 -0.06 0.06 -0.15 0.09 0.25 0.10 0.18 105 1 0.21 0.08 -0.15 -0.01 0.00 0.00 0.27 0.06 -0.16 106 1 0.05 -0.18 -0.21 0.01 -0.01 0.00 0.02 -0.17 -0.21 107 1 0.02 -0.08 0.24 -0.01 -0.02 -0.01 0.07 -0.02 0.29 108 1 -0.03 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 109 1 -0.03 -0.01 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.01 110 1 -0.05 0.01 -0.02 0.07 -0.04 0.05 0.01 0.02 -0.01 111 1 0.01 -0.04 -0.02 -0.02 0.07 -0.02 0.01 -0.01 0.04 112 1 -0.02 0.02 0.02 0.08 -0.04 -0.06 -0.04 0.00 0.02 113 1 -0.12 -0.22 -0.08 -0.15 -0.16 0.00 -0.03 0.12 0.13 114 1 -0.21 0.34 0.09 -0.21 0.27 0.02 0.05 -0.15 -0.10 115 1 0.13 0.30 -0.24 0.13 0.21 -0.14 -0.02 -0.18 0.20 116 1 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.00 117 1 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 0.00 118 1 -0.11 0.02 0.01 -0.03 0.01 0.00 -0.11 0.01 0.01 119 1 -0.02 -0.01 0.11 -0.00 -0.01 0.02 -0.02 -0.01 0.12 120 1 -0.00 0.05 0.07 -0.01 -0.03 -0.04 0.02 0.15 0.19 121 1 0.00 0.06 -0.04 0.01 -0.05 0.02 -0.01 0.20 -0.10 122 1 0.02 -0.02 -0.02 -0.03 0.04 0.01 0.00 -0.00 0.00 123 1 -0.02 0.02 -0.00 0.02 -0.01 0.02 -0.01 0.01 -0.06 124 1 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 125 1 -0.00 0.01 0.01 0.02 -0.02 0.02 -0.04 0.04 -0.06 126 1 -0.03 0.03 -0.03 0.04 -0.04 0.05 0.01 -0.01 0.01 127 1 0.02 0.02 0.03 0.00 0.04 0.06 -0.04 0.04 0.06 128 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 129 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 130 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 131 1 0.00 -0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.00 -0.01 132 1 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 133 1 -0.01 -0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.00 134 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 135 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 136 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 137 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 138 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 139 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 140 1 -0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 141 1 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 142 1 0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 143 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 144 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 145 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 146 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 147 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 148 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 149 1 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.00 -0.00 -0.00 150 1 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.00 -0.00 151 1 0.00 0.01 -0.01 -0.01 -0.04 0.02 0.00 0.01 -0.00 152 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 153 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 154 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 355 356 357 A A A Frequencies -- 1523.2838 1526.6431 1529.1608 Red. masses -- 1.6068 1.4166 1.1947 Frc consts -- 2.1966 1.9452 1.6459 IR Inten -- 4.4311 4.6326 28.5449 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 12 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 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-0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.20 0.06 0.12 101 1 -0.00 0.00 0.00 0.00 0.01 0.00 0.37 0.19 -0.26 102 1 0.38 0.01 -0.38 -0.21 -0.00 0.22 0.00 0.00 -0.00 103 1 -0.03 -0.10 0.24 0.02 0.05 -0.15 0.00 -0.00 -0.00 104 1 0.15 0.55 -0.05 -0.09 -0.31 0.02 -0.00 0.00 -0.00 105 1 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.01 -0.00 -0.00 106 1 0.00 -0.00 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.00 107 1 0.00 -0.00 0.01 0.02 0.03 -0.00 0.01 0.01 0.01 108 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 110 1 0.02 0.01 0.00 0.01 0.00 0.00 -0.18 -0.21 0.09 111 1 0.00 0.00 0.03 0.00 -0.00 0.01 -0.04 -0.00 -0.41 112 1 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.31 0.03 -0.14 113 1 -0.11 -0.16 -0.03 0.10 0.08 -0.02 0.00 0.00 -0.00 114 1 -0.16 0.20 0.02 0.12 -0.12 0.02 0.00 -0.00 0.00 115 1 0.07 0.16 -0.13 -0.06 -0.08 0.04 -0.00 0.00 -0.00 116 1 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 117 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 118 1 -0.04 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0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 137 6 0.04 -0.03 -0.02 0.09 -0.08 -0.05 -0.00 0.00 0.00 138 8 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 139 6 -0.00 0.00 0.01 -0.00 0.00 0.03 0.00 -0.00 -0.00 140 1 0.00 0.07 0.04 0.01 0.17 0.08 -0.00 -0.00 -0.00 141 1 0.00 -0.06 -0.05 0.00 -0.14 -0.12 -0.00 0.00 0.00 142 1 -0.08 0.05 -0.04 -0.17 0.11 -0.09 0.00 -0.00 0.00 143 7 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 144 1 0.01 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 145 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 146 6 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.02 0.01 0.02 147 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 148 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 149 1 0.02 0.00 -0.01 0.05 -0.00 -0.02 0.05 0.02 -0.01 150 1 0.00 0.00 0.01 -0.00 0.00 0.03 -0.01 0.01 0.05 151 1 -0.00 0.01 -0.02 -0.00 0.01 -0.05 0.00 0.02 -0.05 152 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 153 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 154 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 364 365 366 A A A Frequencies -- 1546.5978 1547.6094 1548.3800 Red. masses -- 3.8855 1.7967 1.1769 Frc consts -- 5.4758 2.5354 1.6625 IR Inten -- 368.1854 264.2485 9.0266 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 1 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 7 1 -0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 9 7 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.03 0.02 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 12 7 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 7 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 18 1 0.05 -0.03 -0.03 -0.09 0.05 0.06 -0.02 0.01 0.01 19 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 23 1 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 24 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 7 -0.05 0.02 0.05 0.11 -0.05 -0.11 0.02 -0.01 -0.02 28 1 0.18 -0.13 -0.25 -0.40 0.30 0.56 -0.06 0.05 0.09 29 6 0.02 0.01 -0.02 -0.04 -0.01 0.03 -0.01 -0.00 0.00 30 1 -0.01 0.02 0.02 0.02 -0.00 -0.05 0.00 0.00 -0.01 31 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 32 1 -0.01 0.02 0.03 0.05 -0.06 -0.09 0.01 -0.01 -0.02 33 1 -0.02 0.02 -0.02 0.06 -0.05 0.05 0.01 -0.01 0.01 34 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 6 0.01 -0.03 0.03 -0.00 0.03 -0.02 0.00 0.00 -0.00 36 8 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 7 -0.01 0.03 -0.04 0.01 -0.01 0.02 0.00 -0.00 0.00 38 1 0.04 -0.15 0.12 -0.02 0.06 -0.04 -0.00 0.00 0.00 39 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 40 1 -0.03 0.06 -0.04 -0.01 -0.01 0.00 -0.00 0.00 -0.00 41 6 -0.13 -0.05 0.05 -0.02 -0.01 0.01 -0.01 -0.00 0.00 42 1 0.26 0.24 -0.08 0.06 0.03 -0.00 0.03 0.02 -0.00 43 1 -0.09 -0.10 -0.17 -0.03 -0.01 -0.02 -0.01 -0.01 -0.01 44 6 0.33 0.18 -0.03 0.07 0.04 -0.01 0.03 0.02 -0.00 45 7 -0.08 -0.03 0.02 -0.02 -0.01 0.00 -0.01 -0.00 0.00 46 6 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 48 7 -0.00 0.04 0.04 -0.00 0.01 0.01 -0.00 0.00 0.00 49 6 -0.19 -0.17 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 -0.00 50 1 0.43 0.01 -0.23 0.09 0.00 -0.05 0.04 -0.00 -0.02 51 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 52 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 53 26 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 54 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 55 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 56 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 57 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 58 7 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 59 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 60 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 61 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 62 6 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.01 63 6 0.01 0.00 0.00 0.01 0.01 0.01 -0.04 -0.03 -0.02 64 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.04 0.01 65 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 66 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.04 0.02 -0.01 67 8 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 68 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 69 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 70 6 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 71 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 72 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 73 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.00 74 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 75 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 76 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 77 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 78 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 79 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 80 6 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 81 6 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 82 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 0.00 83 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 84 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 85 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 86 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 87 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 88 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 89 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.02 0.01 90 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 92 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 93 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 94 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 95 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 96 1 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 97 1 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 98 1 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.01 99 1 0.16 -0.00 0.12 -0.17 0.02 -0.11 -0.04 0.01 -0.03 100 1 -0.07 0.00 0.07 0.06 -0.00 -0.06 0.01 0.00 -0.02 101 1 0.12 0.05 -0.10 -0.13 -0.04 0.11 -0.03 -0.01 0.03 102 1 0.04 0.00 -0.02 0.01 0.00 -0.01 -0.03 -0.00 0.01 103 1 0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.01 0.02 -0.00 104 1 0.01 0.04 -0.01 0.00 0.01 0.00 0.01 -0.02 0.01 105 1 -0.08 0.03 0.00 -0.13 0.06 0.00 0.44 -0.20 -0.01 106 1 0.04 -0.03 0.01 0.07 -0.06 0.01 -0.23 0.17 -0.03 107 1 -0.06 -0.08 -0.05 -0.11 -0.15 -0.07 0.36 0.47 0.25 108 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 109 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 110 1 -0.04 -0.05 0.02 0.03 0.05 -0.03 -0.00 0.01 -0.01 111 1 -0.01 -0.01 -0.08 0.01 -0.01 0.08 0.00 -0.00 0.01 112 1 0.06 0.01 -0.03 -0.07 0.00 0.04 -0.01 0.01 0.01 113 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 114 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 115 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 116 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.02 -0.04 0.03 117 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.02 0.02 0.05 118 1 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 119 1 -0.01 -0.00 0.03 -0.00 0.00 0.00 0.00 0.00 -0.01 120 1 0.01 0.03 0.03 0.02 0.05 0.07 -0.07 -0.19 -0.25 121 1 -0.01 0.04 -0.01 -0.02 0.09 -0.03 0.07 -0.32 0.10 122 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.02 -0.01 123 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 124 1 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.03 0.02 0.02 125 1 -0.02 0.02 -0.05 -0.00 0.00 -0.01 -0.01 0.02 -0.02 126 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.01 -0.01 127 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 128 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 129 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 130 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 131 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 132 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 133 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 134 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 135 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 136 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 137 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 138 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 139 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 140 1 -0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.00 -0.00 141 1 0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 142 1 -0.01 0.01 -0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 143 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 144 1 -0.02 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 145 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 146 6 0.04 -0.02 -0.04 -0.10 0.05 0.09 -0.02 0.01 0.01 147 8 -0.01 0.00 0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.00 148 6 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 149 1 -0.08 -0.05 0.01 0.18 0.12 -0.02 0.03 0.02 -0.00 150 1 -0.05 0.02 -0.07 0.10 -0.04 0.17 0.02 -0.01 0.03 151 1 0.02 0.04 0.06 -0.04 -0.07 -0.15 -0.01 -0.01 -0.02 152 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 153 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 154 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 367 368 369 A A A Frequencies -- 1563.9192 1566.9386 1572.8142 Red. masses -- 6.0608 4.5390 1.9101 Frc consts -- 8.7339 6.5662 2.7840 IR Inten -- 85.7661 66.4860 175.6975 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 0.03 -0.00 0.05 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.13 -0.06 -0.40 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 4 1 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.06 -0.12 -0.01 -0.00 -0.00 -0.00 6 1 0.00 0.00 -0.00 -0.04 -0.11 0.20 -0.00 -0.00 0.00 7 1 -0.00 -0.00 0.00 0.22 0.22 -0.06 0.01 0.01 -0.00 8 6 -0.00 -0.00 0.00 0.24 0.34 -0.08 0.01 0.01 -0.00 9 7 0.00 0.00 -0.00 -0.02 -0.05 -0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.03 -0.03 0.01 0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 0.05 0.04 -0.04 0.00 0.00 -0.00 12 7 0.00 0.00 -0.00 0.05 0.01 -0.06 0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 -0.21 -0.20 0.12 -0.01 -0.01 0.00 14 1 0.00 -0.00 -0.00 0.11 0.52 0.20 0.00 0.02 0.01 15 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 16 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 19 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 24 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 26 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 27 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 0.03 28 1 0.01 -0.00 -0.01 -0.02 0.01 0.02 0.08 -0.06 -0.09 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 30 1 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.09 0.02 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 32 1 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.03 0.03 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.03 -0.02 34 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.04 0.11 -0.10 36 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 37 7 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.06 -0.11 0.15 38 1 0.00 -0.01 0.01 0.02 -0.06 0.05 -0.19 0.69 -0.55 39 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.06 40 1 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.21 0.08 41 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 42 1 0.00 0.00 -0.00 0.01 0.02 -0.01 0.05 -0.09 0.06 43 1 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.05 0.03 0.07 44 6 0.00 0.00 0.00 0.02 0.01 -0.00 0.04 0.02 -0.00 45 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 46 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 47 1 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.00 48 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 49 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.00 50 1 -0.00 -0.00 -0.00 0.03 0.00 -0.01 0.05 0.00 -0.03 51 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 52 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 53 26 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 54 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 56 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 57 6 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 58 7 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 59 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 60 6 0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 6 -0.02 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 62 6 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 63 6 0.01 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 65 6 -0.05 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 66 6 0.44 0.28 -0.21 0.00 0.00 -0.00 0.00 0.00 -0.00 67 8 -0.25 -0.11 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 8 -0.05 -0.09 0.12 -0.00 -0.00 0.00 -0.00 -0.00 0.00 69 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 70 6 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 71 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 72 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 73 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 74 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 75 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 76 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 77 7 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 78 6 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 79 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 80 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 81 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.01 82 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 83 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 84 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 85 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 86 6 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 87 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 88 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 89 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 90 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 91 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 92 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 93 6 0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 94 8 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 95 8 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 97 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 98 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 99 1 -0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 100 1 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.02 -0.01 -0.01 101 1 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.02 -0.01 0.01 102 1 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 103 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 104 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 105 1 -0.14 0.13 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 106 1 0.22 -0.23 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 107 1 -0.20 -0.42 0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.01 108 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 109 1 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 110 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 111 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 112 1 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 113 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 114 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 115 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 116 1 0.14 -0.18 0.14 0.00 -0.00 0.00 0.00 -0.00 0.00 117 1 0.15 0.08 0.29 0.00 0.00 0.00 0.00 0.00 0.00 118 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 119 1 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 120 1 -0.04 0.04 0.04 0.00 0.00 0.00 -0.00 -0.01 -0.01 121 1 0.08 0.01 -0.06 -0.00 0.01 -0.00 0.00 -0.01 0.01 122 1 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 123 1 0.01 -0.01 0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.02 124 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 125 1 -0.02 0.01 -0.02 0.01 -0.01 0.02 -0.00 0.00 -0.01 126 1 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 127 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.02 128 6 0.00 -0.00 0.00 -0.03 -0.00 -0.03 0.00 -0.00 -0.00 129 8 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 130 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 131 1 -0.00 0.00 -0.00 -0.01 -0.05 0.01 0.00 0.00 0.00 132 1 -0.00 0.00 0.00 0.05 -0.02 0.01 -0.00 0.00 -0.00 133 1 0.00 0.00 -0.00 -0.00 0.04 0.03 -0.00 -0.00 0.00 134 7 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 135 1 0.00 0.00 -0.00 -0.03 -0.03 0.01 -0.00 0.00 -0.00 136 1 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 -0.00 -0.00 137 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 138 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 139 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 140 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 141 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 142 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 143 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 144 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 145 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 146 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.03 147 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 148 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 149 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 150 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 151 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 152 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 153 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.04 -0.00 -0.00 154 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 370 371 372 A A A Frequencies -- 1582.6902 1596.8677 1599.8401 Red. masses -- 4.7640 5.8986 1.7442 Frc consts -- 7.0310 8.8621 2.6303 IR Inten -- 95.5942 14.1225 49.9010 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.00 -0.11 2 1 0.00 0.00 0.02 -0.01 -0.00 -0.03 0.24 0.11 0.82 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.02 4 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 6 1 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 -0.03 -0.03 7 1 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.00 8 6 0.01 0.01 -0.00 0.00 0.01 -0.00 0.04 0.05 -0.03 9 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 10 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 11 1 0.00 0.01 -0.00 0.01 0.01 -0.01 -0.03 -0.01 0.03 12 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 13 6 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.03 -0.03 0.02 14 1 0.00 0.03 0.01 0.01 0.02 0.00 0.00 0.06 0.03 15 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.00 16 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 7 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 -0.04 0.02 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 -0.03 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 24 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 7 -0.01 0.01 0.01 -0.00 0.00 0.00 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0.00 0.00 0.00 373 374 375 A A A Frequencies -- 1601.2084 1615.6931 1618.5081 Red. masses -- 2.9096 1.3160 5.6761 Frc consts -- 4.3952 2.0241 8.7605 IR Inten -- 142.5157 279.4762 4.1510 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.00 -0.07 -0.03 -0.00 -0.04 0.00 0.00 0.01 2 1 0.16 0.07 0.52 0.10 0.04 0.28 -0.02 -0.01 -0.05 3 6 0.01 -0.03 0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 4 1 0.00 -0.00 -0.03 0.01 0.04 -0.02 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 -0.00 -0.01 -0.02 -0.00 -0.02 -0.01 0.00 0.00 0.00 7 1 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 8 6 0.02 0.02 -0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 9 7 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 10 6 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 11 1 -0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 12 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 14 1 -0.00 0.02 0.01 -0.00 0.01 0.01 0.00 0.01 0.00 15 6 0.02 0.02 -0.00 -0.04 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0.00 34 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 35 6 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 36 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 7 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 0.01 -0.03 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 43 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 44 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 45 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 48 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 49 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 50 1 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 51 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 52 8 -0.00 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0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 144 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 145 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 146 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 147 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 149 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 150 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 151 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 152 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 153 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 154 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 376 377 378 A A A Frequencies -- 1628.3389 1631.2127 1641.5097 Red. masses -- 6.6135 9.7058 6.0239 Frc consts -- 10.3317 15.2161 9.5635 IR Inten -- 30.1056 110.2323 24.4661 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.03 -0.01 -0.00 -0.04 -0.00 -0.00 -0.01 3 6 0.00 -0.00 0.00 -0.00 0.00 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0.00 0.00 -0.00 -0.00 -0.00 0.00 150 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 151 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 152 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 153 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 154 1 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 379 380 381 A A A Frequencies -- 1653.5803 1664.2050 1670.7654 Red. masses -- 6.8725 1.3174 1.3211 Frc consts -- 11.0717 2.1497 2.1727 IR Inten -- 0.5748 207.2703 38.3089 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 12 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.01 19 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 20 1 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 21 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 24 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.10 26 8 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.07 27 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 0.00 -0.00 0.00 0.01 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0.00 0.00 -0.00 47 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 49 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 50 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 51 6 -0.00 -0.00 0.00 0.06 0.02 -0.05 0.00 0.00 0.01 52 8 0.00 -0.00 -0.00 -0.01 -0.00 0.04 0.00 0.00 -0.01 53 26 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 54 6 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 6 -0.10 0.13 0.10 0.00 -0.00 -0.00 0.00 -0.00 0.00 56 6 0.03 -0.03 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 57 6 -0.04 0.06 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 58 7 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 59 6 0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 60 6 -0.03 0.05 0.15 -0.00 0.00 0.00 0.00 -0.00 0.00 61 6 -0.01 0.00 -0.15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 62 6 0.06 -0.08 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 63 6 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 64 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 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-0.00 -0.00 -0.00 0.02 138 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 139 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 140 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 141 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 142 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 143 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.07 -0.02 144 1 0.00 0.00 -0.00 0.02 0.02 -0.05 -0.31 -0.30 0.57 145 1 0.00 0.00 0.00 0.03 0.04 0.02 -0.40 -0.51 -0.20 146 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 147 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 149 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 150 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 151 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 152 7 0.00 0.00 0.00 -0.09 -0.01 -0.05 -0.01 -0.00 -0.01 153 1 -0.01 -0.00 -0.00 0.80 0.01 0.10 0.08 -0.01 0.01 154 1 -0.00 0.00 -0.01 0.10 -0.12 0.54 0.02 -0.01 0.07 382 383 384 A A A Frequencies -- 1685.3687 1735.1703 1756.5676 Red. masses -- 6.0568 6.5184 5.9821 Frc consts -- 10.1363 11.5631 10.8751 IR Inten -- 2.5153 136.0667 121.8326 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 19 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 20 1 0.00 -0.00 0.00 0.01 0.01 0.02 -0.04 -0.04 -0.12 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 23 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 24 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.01 -0.01 0.04 0.10 0.10 -0.25 26 8 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.04 -0.03 0.15 27 7 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 28 1 -0.00 0.00 0.00 0.03 -0.04 -0.04 0.04 -0.03 -0.02 29 6 -0.00 0.00 -0.00 -0.01 -0.03 -0.03 -0.00 -0.00 -0.01 30 1 -0.00 -0.00 0.00 0.04 0.27 0.03 -0.00 0.05 0.01 31 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.02 0.02 -0.00 -0.00 0.00 0.00 34 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 35 6 0.00 0.00 0.00 0.24 0.32 0.41 0.04 0.04 0.08 36 8 -0.00 -0.00 -0.00 -0.13 -0.21 -0.22 -0.02 -0.03 -0.04 37 7 0.00 -0.00 0.00 -0.03 -0.03 -0.07 -0.01 0.01 -0.02 38 1 -0.00 0.00 -0.00 -0.14 0.18 -0.22 -0.02 -0.10 0.06 39 6 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.03 40 1 -0.00 -0.00 0.00 0.01 -0.08 0.08 0.20 0.07 -0.03 41 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 42 1 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.03 0.04 -0.01 43 1 0.00 -0.00 -0.00 0.05 -0.00 0.04 0.01 -0.02 -0.01 44 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 45 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 49 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 50 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 51 6 -0.00 -0.00 -0.00 0.02 -0.01 -0.06 -0.04 0.03 0.45 52 8 0.00 0.00 -0.00 -0.01 0.00 0.04 0.05 -0.01 -0.24 53 26 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 54 6 0.10 -0.09 0.25 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 6 0.12 -0.16 -0.14 -0.00 0.00 0.00 0.00 -0.00 -0.00 56 6 -0.05 0.05 -0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 57 6 -0.11 0.16 0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 7 0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 59 6 -0.05 0.04 -0.19 -0.00 0.00 0.00 0.00 -0.00 -0.00 60 6 0.03 -0.05 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 61 6 0.01 -0.01 0.09 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 62 6 -0.07 0.10 0.13 0.00 -0.00 -0.00 -0.00 0.00 0.00 63 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 64 6 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 66 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 68 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 69 7 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 70 6 -0.08 0.10 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 71 6 -0.04 0.04 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 72 6 0.05 -0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 73 6 0.05 -0.05 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 74 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 75 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 76 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 77 7 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 78 6 0.02 -0.01 0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.00 79 6 -0.02 0.03 0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 80 6 -0.01 0.00 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 81 6 0.05 -0.07 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.00 82 6 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 83 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 84 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 85 7 -0.01 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 86 6 0.10 -0.13 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 87 6 0.08 -0.09 0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 88 6 -0.09 0.11 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 89 6 -0.07 0.06 -0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 90 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 91 6 0.02 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 92 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 93 6 0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 94 8 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 95 8 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 96 1 -0.01 0.07 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 97 1 -0.07 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 98 1 0.03 -0.03 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 99 1 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 100 1 0.01 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.01 101 1 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.01 0.00 -0.00 102 1 0.04 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 103 1 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 104 1 -0.01 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 105 1 0.04 0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 106 1 -0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 107 1 0.02 0.01 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 108 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 109 1 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 111 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 112 1 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 113 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 114 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 115 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 116 1 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 117 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 118 1 -0.05 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 119 1 0.01 -0.05 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 120 1 -0.02 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 121 1 -0.01 -0.04 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 122 1 0.14 -0.20 -0.17 -0.00 0.00 0.00 0.00 -0.00 0.00 123 1 0.06 -0.06 0.14 0.00 0.00 -0.00 -0.00 -0.00 -0.00 124 1 -0.18 0.23 0.17 0.00 -0.00 -0.00 -0.00 0.00 0.00 125 1 -0.21 0.20 -0.43 0.00 -0.00 0.00 -0.00 0.00 -0.00 126 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 127 1 -0.01 0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 128 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 129 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 130 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 131 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 132 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 133 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 134 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 135 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 136 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 137 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 138 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 139 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 140 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 141 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 143 7 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.06 -0.07 0.04 144 1 -0.00 -0.00 0.00 -0.03 -0.03 0.04 0.25 0.23 -0.33 145 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.13 0.16 0.11 146 6 -0.00 -0.00 0.00 -0.03 -0.03 -0.01 -0.07 -0.05 -0.02 147 8 0.00 0.00 0.00 0.02 0.02 0.01 0.04 0.03 0.01 148 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 149 1 0.00 0.00 -0.00 0.00 0.01 0.00 0.04 -0.00 -0.02 150 1 0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 0.01 0.03 151 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.05 152 7 0.00 0.00 0.00 0.03 0.00 0.04 -0.04 -0.00 -0.09 153 1 -0.01 -0.00 -0.00 -0.43 -0.04 -0.10 0.14 -0.13 -0.10 154 1 -0.00 0.00 -0.01 -0.09 0.07 -0.35 0.10 -0.03 0.39 385 386 387 A A A Frequencies -- 1775.9928 1776.8468 1780.6749 Red. masses -- 7.6917 6.9980 7.2197 Frc consts -- 14.2940 13.0174 13.4878 IR Inten -- 378.3471 173.7131 561.6318 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.01 0.00 0.03 -0.06 -0.02 -0.00 0.00 0.00 2 1 -0.03 -0.01 -0.05 0.31 0.08 0.48 -0.02 -0.00 -0.03 3 6 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 4 1 0.01 0.00 0.01 -0.05 -0.02 -0.12 0.00 -0.00 0.01 5 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 6 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 7 1 0.00 -0.00 0.00 -0.03 0.03 -0.03 0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 16 8 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 17 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.04 -0.04 -0.03 19 6 0.01 0.01 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.03 20 1 0.04 0.04 0.12 0.01 0.01 0.02 0.05 0.07 0.18 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 22 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 23 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.10 -0.09 0.24 -0.02 -0.02 0.04 -0.15 -0.14 0.36 26 8 0.04 0.03 -0.14 0.01 0.01 -0.02 0.05 0.05 -0.21 27 7 -0.03 -0.04 -0.02 -0.00 -0.00 -0.00 0.03 0.03 0.01 28 1 -0.22 0.11 0.19 -0.01 0.01 0.01 0.16 -0.07 -0.15 29 6 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 30 1 0.07 -0.03 -0.05 0.00 -0.00 -0.00 -0.05 0.02 0.04 31 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 32 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 33 1 0.04 0.02 -0.01 0.00 -0.00 0.00 -0.03 -0.01 0.01 34 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 6 0.03 0.05 0.03 0.00 0.01 0.00 -0.02 -0.01 -0.02 36 8 -0.02 -0.03 -0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 37 7 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.03 0.11 -0.09 -0.00 0.02 -0.01 0.01 0.03 -0.00 39 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 40 1 0.12 0.03 -0.02 0.02 0.00 -0.00 0.10 0.05 -0.03 41 6 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-0.00 -0.00 -0.00 0.00 -0.01 0.01 121 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 122 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 123 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 124 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 125 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 126 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 127 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 128 6 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 129 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 130 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 131 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 132 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 133 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 134 7 0.00 -0.00 -0.00 0.05 -0.02 -0.11 -0.00 -0.00 0.00 135 1 0.00 -0.00 0.00 0.09 -0.13 -0.02 0.00 0.00 -0.00 136 1 -0.00 0.00 0.01 -0.18 0.08 0.45 0.00 -0.00 0.00 137 6 0.26 -0.25 0.58 -0.01 0.01 -0.01 -0.00 0.00 0.00 138 8 -0.15 0.15 -0.35 0.00 -0.00 0.01 0.00 0.00 -0.00 139 6 -0.01 0.01 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 140 1 -0.01 0.08 0.20 0.00 -0.00 -0.01 -0.00 0.00 -0.00 141 1 0.06 -0.13 -0.19 -0.00 0.00 0.00 0.00 -0.00 0.00 142 1 -0.06 0.03 -0.05 0.00 -0.00 0.00 0.00 0.00 0.00 143 7 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 144 1 0.02 0.00 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 145 1 0.08 0.08 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 146 6 -0.04 -0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 147 8 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 148 6 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 149 1 0.02 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 150 1 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 151 1 -0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 152 7 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 153 1 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 154 1 0.01 -0.00 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 391 392 393 A A A Frequencies -- 3026.1867 3027.7401 3030.5741 Red. masses -- 1.0404 1.0415 1.0475 Frc consts -- 5.6137 5.6252 5.6685 IR Inten -- 50.6555 38.9682 47.1006 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 27 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 34 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 35 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 36 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 37 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 39 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 48 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 49 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 50 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 52 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 53 26 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 54 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 56 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 57 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 58 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 59 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 60 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 61 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 62 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 63 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 64 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 65 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 68 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 69 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 70 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 71 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 72 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 73 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.00 -0.03 75 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 76 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 77 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 78 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 79 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 80 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 81 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 82 6 -0.00 0.00 0.00 0.01 -0.03 -0.05 0.00 -0.00 -0.00 83 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 84 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 85 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 86 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 87 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 88 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 89 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 90 6 0.03 -0.03 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 91 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 92 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 93 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 94 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 96 1 -0.61 -0.08 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 0.16 0.68 -0.12 0.00 0.01 -0.00 0.00 0.01 -0.00 98 1 0.14 -0.19 -0.23 0.00 -0.00 -0.00 0.00 -0.00 -0.00 99 1 0.00 0.00 -0.00 -0.34 -0.28 0.45 -0.00 -0.00 0.01 100 1 -0.00 -0.01 -0.00 0.41 0.51 0.28 0.00 0.01 0.00 101 1 0.00 -0.00 0.00 -0.19 0.12 -0.20 -0.00 0.00 -0.00 102 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.38 0.00 103 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.78 0.34 0.18 104 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.20 0.08 0.22 105 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 106 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 107 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 108 1 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 111 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 112 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 113 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 114 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 115 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 116 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 117 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 118 1 0.00 -0.01 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 119 1 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 120 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 121 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 122 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 123 1 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 124 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 125 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 126 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 127 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 128 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 129 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 130 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 131 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 132 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 133 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 134 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 135 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 136 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 137 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 138 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 139 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 140 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 141 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 142 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 143 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 144 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 145 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 146 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 147 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 148 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 149 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 150 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 151 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 152 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 153 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 154 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 394 395 396 A A A Frequencies -- 3040.3950 3041.3334 3047.0439 Red. masses -- 1.0682 1.0644 1.0621 Frc consts -- 5.8178 5.8006 5.8099 IR Inten -- 53.3371 56.0315 66.3520 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 1 -0.11 0.01 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.07 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 0.94 0.05 -0.10 0.04 0.00 -0.00 -0.01 -0.00 0.00 7 1 -0.09 0.10 0.26 -0.00 0.00 0.01 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 16 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-0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 43 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 45 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 48 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 49 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 51 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 53 26 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 54 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 55 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 56 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 57 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 58 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 59 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 60 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 61 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 62 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 63 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 65 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 66 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 67 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 68 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 69 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 71 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 72 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 73 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 74 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 75 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 77 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 78 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 79 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 80 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 81 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 82 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 83 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 84 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 85 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 86 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 87 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 88 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 89 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 90 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 91 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.03 0.02 -0.05 92 6 -0.00 -0.00 0.00 0.06 0.01 -0.03 0.02 0.01 0.01 93 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 94 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 95 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 96 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.00 0.00 97 1 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.04 0.01 98 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 99 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 100 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 101 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 102 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 104 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 105 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 107 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 108 1 0.03 0.00 -0.03 -0.58 -0.06 0.68 -0.09 -0.01 0.11 109 1 0.01 0.00 0.01 -0.16 -0.09 -0.33 -0.10 -0.05 -0.18 110 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 111 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 112 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 113 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 114 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 115 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 116 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 117 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 118 1 0.00 -0.00 0.01 -0.01 0.05 -0.15 0.04 -0.28 0.79 119 1 -0.01 0.00 -0.00 0.15 -0.01 0.04 -0.46 0.04 -0.14 120 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 121 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 122 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 123 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 124 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 125 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 126 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 127 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 128 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 129 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 130 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 131 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 132 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 133 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 134 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 135 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 136 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 137 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 138 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 139 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 140 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 141 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 142 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 143 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 144 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 145 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 146 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 147 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 148 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 149 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 150 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 151 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 152 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 153 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 154 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 397 398 399 A A A Frequencies -- 3048.2841 3052.8862 3054.4498 Red. masses -- 1.0701 1.0377 1.0628 Frc consts -- 5.8582 5.6983 5.8422 IR Inten -- 39.7806 47.6367 21.8387 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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0.00 0.00 0.00 0.00 -0.00 135 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 136 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 137 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 138 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 139 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 140 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 141 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 142 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 143 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 144 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 145 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 146 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 147 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 148 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 -0.00 -0.00 -0.00 149 1 -0.00 0.00 -0.00 0.16 -0.21 0.41 0.00 -0.00 0.00 150 1 -0.00 -0.00 0.00 0.43 0.60 -0.16 0.00 0.00 -0.00 151 1 -0.00 0.00 0.00 -0.42 0.11 0.05 -0.00 0.00 0.00 152 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 153 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 154 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 406 407 408 A A A Frequencies -- 3068.5421 3072.4442 3077.9429 Red. masses -- 1.1003 1.1003 1.0659 Frc consts -- 6.1042 6.1196 5.9496 IR Inten -- 17.1882 13.9344 2.5393 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.11 -0.35 0.15 21 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.00 22 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.23 0.70 -0.34 23 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.24 0.08 0.36 24 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 37 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 44 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 45 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 46 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 48 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 49 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 50 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 51 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 26 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 54 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 55 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 56 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 57 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 58 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 59 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 61 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 62 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 63 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 64 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 65 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 66 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 67 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 69 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 70 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 71 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 72 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 73 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 74 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 75 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 76 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 77 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 78 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 79 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 80 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 81 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 82 6 0.00 0.00 -0.00 0.06 0.06 -0.02 0.00 0.00 -0.00 83 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 84 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 85 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 86 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 87 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 88 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 89 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 90 6 -0.07 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 91 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 92 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 93 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 94 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 95 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 96 1 0.74 0.07 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 97 1 0.12 0.64 -0.12 -0.00 -0.00 0.00 -0.00 -0.00 0.00 98 1 -0.03 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 99 1 -0.00 -0.00 0.00 -0.39 -0.31 0.55 -0.00 -0.00 0.00 100 1 -0.00 -0.00 -0.00 -0.37 -0.47 -0.29 -0.00 -0.00 -0.00 101 1 -0.00 0.00 -0.00 -0.01 0.03 -0.03 -0.00 0.00 -0.00 102 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 103 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 104 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 105 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 106 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 107 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 108 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 109 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 110 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 111 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 112 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 113 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 114 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 115 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 116 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 117 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 118 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 119 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 120 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 121 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 122 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 123 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 124 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 125 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 126 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 127 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.02 128 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 129 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 130 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 131 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 132 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 133 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 134 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 135 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 136 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 137 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 138 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 139 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 140 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 141 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 142 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 143 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 144 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 145 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 146 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 147 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 148 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 149 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 150 1 0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 151 1 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 152 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 153 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 154 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 409 410 411 A A A Frequencies -- 3082.6538 3087.8181 3089.6557 Red. masses -- 1.0732 1.0688 1.0986 Frc consts -- 6.0086 6.0041 6.1790 IR Inten -- 12.0671 3.4601 11.9105 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 27 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.05 0.01 -0.04 -0.04 0.01 -0.03 0.00 -0.00 0.00 30 1 0.56 -0.13 0.46 0.50 -0.12 0.41 -0.00 0.00 -0.00 31 6 0.04 -0.03 0.00 -0.03 0.04 0.01 0.00 -0.00 -0.00 32 1 -0.42 0.14 -0.35 0.38 -0.13 0.31 -0.00 0.00 -0.00 33 1 -0.01 0.20 0.32 0.01 -0.29 -0.47 -0.00 0.00 0.00 34 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 39 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 41 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 42 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 44 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 45 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 46 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 47 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 48 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 49 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 50 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 51 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 53 26 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 54 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 56 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 57 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 58 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 59 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 60 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 61 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 62 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 63 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 64 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 65 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 66 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 67 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 68 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 69 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 70 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 71 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 72 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 73 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 74 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 75 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 76 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 77 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 78 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 79 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 80 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 81 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 82 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 83 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 84 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 85 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 86 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 87 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 88 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 89 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 90 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 91 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.01 -0.04 92 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 93 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 94 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 95 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 97 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 98 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 99 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 100 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 101 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 102 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 103 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 104 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 105 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 106 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 107 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 108 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.16 0.02 -0.18 109 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.22 -0.10 -0.37 110 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 111 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 112 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 113 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 114 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 115 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 116 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 117 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 118 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.12 0.34 119 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.75 -0.05 0.20 120 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 121 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 122 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 123 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 124 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 125 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.05 0.04 126 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 127 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 128 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 129 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 130 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 131 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 132 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 133 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 134 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 135 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 136 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 137 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 138 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 139 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 140 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 141 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 142 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 143 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 144 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 145 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 146 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 147 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 148 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 149 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 150 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 151 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 152 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 153 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 154 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 412 413 414 A A A Frequencies -- 3090.1844 3090.9567 3092.3489 Red. masses -- 1.0838 1.0903 1.0809 Frc consts -- 6.0976 6.1376 6.0902 IR Inten -- 4.4903 10.6593 27.8951 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.08 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 0.94 -0.08 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.06 0.08 0.20 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.07 0.03 20 1 0.00 0.00 -0.00 -0.02 -0.07 0.03 0.25 0.80 -0.33 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.01 22 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.08 0.26 -0.13 23 1 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.15 0.05 0.24 24 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 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0.00 -0.00 0.00 149 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 150 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 151 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 152 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 153 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 154 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 421 422 423 A A A Frequencies -- 3113.7981 3118.4061 3120.3981 Red. masses -- 1.0981 1.0978 1.0959 Frc consts -- 6.2729 6.2901 6.2868 IR Inten -- 17.2405 0.8587 8.8687 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 4 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.19 0.02 0.04 5 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.02 -0.07 6 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.29 -0.02 0.02 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.22 0.31 0.84 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 34 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 37 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 46 6 -0.00 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0.02 -0.05 -0.00 0.00 -0.00 65 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 66 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 68 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 69 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 70 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 71 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 72 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 73 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 74 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 75 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 76 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 77 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 78 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 79 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 80 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 81 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 82 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 83 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 84 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 85 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 86 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 87 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 88 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 89 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 90 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 91 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 92 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 93 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 94 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 95 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 96 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 97 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 98 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 99 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 100 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 101 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 102 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 103 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 104 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 105 1 0.01 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 106 1 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 107 1 -0.06 0.03 0.02 0.03 -0.02 -0.01 0.00 -0.00 -0.00 108 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 109 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 110 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.03 111 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.01 0.01 112 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.07 113 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 114 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 115 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 116 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 117 1 0.00 0.11 -0.03 -0.00 -0.08 0.02 -0.00 -0.00 0.00 118 1 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.00 -0.00 119 1 -0.05 0.01 -0.02 -0.06 0.01 -0.02 -0.00 0.00 -0.00 120 1 -0.07 0.56 -0.45 0.05 -0.37 0.30 0.00 -0.00 0.00 121 1 -0.15 -0.12 -0.27 0.14 0.11 0.28 0.00 0.00 0.00 122 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 123 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 124 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 125 1 -0.30 0.40 0.30 -0.41 0.55 0.41 -0.00 0.00 0.00 126 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 127 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 128 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 129 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 130 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 131 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 132 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 133 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 134 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 135 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 136 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 137 6 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425 426 A A A Frequencies -- 3120.8387 3121.3685 3121.6666 Red. masses -- 1.0999 1.0991 1.1021 Frc consts -- 6.3119 6.3090 6.3277 IR Inten -- 28.1861 5.7491 36.9886 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 -0.04 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 7 1 -0.03 0.04 0.12 -0.01 0.01 0.02 -0.01 0.01 0.02 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 30 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 34 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 36 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 37 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 44 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 45 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 48 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 49 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 50 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 51 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 52 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 53 26 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 54 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 56 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 57 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 58 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 59 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 61 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 62 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 63 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 64 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 65 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 66 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 67 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 68 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 69 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 70 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 71 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 72 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 73 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 74 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 75 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 76 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.01 0.06 77 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 78 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 79 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 80 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 81 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 82 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 83 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 6 -0.07 -0.00 -0.05 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 85 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 86 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 87 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 88 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 89 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 90 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 91 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 92 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 93 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 94 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 95 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 97 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 98 1 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 99 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 100 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 101 1 0.05 -0.03 0.05 0.01 -0.01 0.01 0.00 -0.00 0.00 102 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 103 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 104 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.03 105 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 106 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 107 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 108 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 109 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 -0.10 0.14 0.21 -0.03 0.04 0.06 -0.00 0.00 0.00 111 1 0.63 0.08 -0.06 0.19 0.02 -0.02 0.01 0.00 -0.00 112 1 0.26 -0.22 0.49 0.08 -0.07 0.14 0.00 -0.00 0.01 113 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.08 0.10 114 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.45 0.38 -0.43 115 1 -0.01 0.01 0.01 -0.00 0.00 0.00 0.34 -0.43 -0.37 116 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 117 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 118 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 119 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 120 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 121 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 122 1 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 123 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 124 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 125 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 126 1 -0.06 0.09 0.15 -0.02 0.03 0.05 -0.00 0.00 0.00 127 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.05 0.04 128 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 129 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 130 6 0.02 0.01 -0.01 -0.07 -0.03 0.04 -0.00 -0.00 0.00 131 1 -0.19 0.06 0.05 0.64 -0.20 -0.17 0.00 -0.00 -0.00 132 1 -0.09 -0.15 0.05 0.30 0.52 -0.17 0.00 0.00 -0.00 133 1 0.03 -0.02 0.04 -0.11 0.08 -0.16 -0.00 0.00 -0.00 134 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 135 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 136 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 137 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 138 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 139 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 140 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 141 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 142 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 143 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 144 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 145 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 146 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 147 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 148 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 149 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 150 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 151 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 152 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 153 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 154 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 427 428 429 A A A Frequencies -- 3124.1212 3124.7108 3132.9516 Red. masses -- 1.1011 1.0961 1.0991 Frc consts -- 6.3321 6.3055 6.3562 IR Inten -- 12.8978 17.0162 14.1945 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 24 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 27 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 35 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 39 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 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0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 121 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 122 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 123 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 124 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 125 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 126 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.06 0.11 127 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 128 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 129 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 130 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 131 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 132 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 133 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 134 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 135 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 136 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 137 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 138 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 139 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 140 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 141 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 142 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 143 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 144 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 146 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 147 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 148 6 0.03 0.06 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 149 1 0.25 -0.30 0.62 -0.00 0.00 -0.01 0.01 -0.01 0.01 150 1 -0.35 -0.49 0.12 0.00 0.01 -0.00 -0.01 -0.01 0.00 151 1 -0.27 0.09 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 152 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 153 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 154 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 433 434 435 A A A Frequencies -- 3141.0463 3141.8885 3144.4591 Red. masses -- 1.1034 1.1077 1.1003 Frc consts -- 6.4138 6.4423 6.4098 IR Inten -- 6.7890 5.7099 11.4792 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.03 -0.09 0.04 0.00 0.00 -0.00 -0.00 -0.01 0.00 21 6 0.05 0.02 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.14 -0.43 0.20 0.00 0.01 -0.01 -0.01 -0.02 0.01 23 1 -0.46 0.18 0.70 0.02 -0.01 -0.02 -0.03 0.01 0.04 24 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 0.09 -0.02 0.07 -0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.04 -0.02 -0.08 0.00 0.00 0.00 32 1 0.02 -0.01 0.01 0.49 -0.18 0.38 -0.00 0.00 -0.00 33 1 -0.00 0.01 0.02 -0.04 0.40 0.62 0.00 -0.00 -0.00 34 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 35 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 36 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 41 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 43 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 44 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 47 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 48 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 49 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 50 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 51 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 52 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 53 26 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 55 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 56 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 57 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 58 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 60 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 61 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 62 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 63 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 65 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 66 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 67 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 68 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 69 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 70 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 71 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 72 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 73 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 74 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 75 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 76 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.07 -0.05 77 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 78 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 79 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 80 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 81 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 82 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 83 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 84 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 85 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 86 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 87 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 88 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 89 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 90 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 91 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 92 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 94 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 98 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 99 1 0.00 0.00 -0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 100 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 101 1 -0.01 0.00 -0.01 -0.07 0.05 -0.08 -0.00 0.00 -0.00 102 1 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.01 0.10 -0.00 103 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 104 1 0.03 -0.01 -0.03 -0.00 0.00 0.00 -0.16 0.07 0.19 105 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 107 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 108 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 109 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 110 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 111 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 112 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 113 1 -0.03 0.03 -0.03 0.00 -0.00 0.00 0.45 -0.49 0.49 114 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.24 -0.18 0.21 115 1 -0.01 0.01 0.01 -0.00 0.00 0.00 0.11 -0.13 -0.14 116 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 117 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 118 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 119 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 120 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 121 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 122 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 123 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 124 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 125 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 126 1 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 127 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.12 -0.13 0.11 128 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 129 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 130 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 131 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 132 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 133 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 134 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 135 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 136 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 137 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 138 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 139 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 140 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 141 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 142 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 143 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 144 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 146 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 147 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 148 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 149 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 150 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 151 1 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 152 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 153 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 154 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 436 437 438 A A A Frequencies -- 3145.9798 3157.9598 3159.3067 Red. masses -- 1.0993 1.1017 1.1034 Frc consts -- 6.4102 6.4736 6.4886 IR Inten -- 13.6747 9.5336 14.7371 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 30 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.03 0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 0.00 -0.03 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 35 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 37 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 39 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 41 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 44 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 46 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 48 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 49 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 50 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 51 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 26 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 54 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 55 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 56 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 57 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 58 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 59 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 60 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 61 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 62 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 63 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 65 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 66 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 67 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 68 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 69 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 70 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 71 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 72 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 73 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 74 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 75 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 76 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 77 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 78 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 79 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 80 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 81 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 82 6 0.02 -0.02 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 83 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 84 6 0.05 -0.02 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 85 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 86 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 87 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 88 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 89 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 90 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 91 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 92 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 93 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 94 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 95 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 98 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 99 1 0.06 0.04 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 100 1 -0.04 -0.06 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 101 1 -0.29 0.20 -0.31 0.00 -0.00 0.00 0.00 -0.00 0.00 102 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 103 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 104 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 105 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 106 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 107 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 108 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 109 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 1 -0.23 0.37 0.58 0.00 -0.00 -0.00 -0.00 0.00 0.01 111 1 -0.41 -0.06 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 112 1 0.06 -0.05 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 113 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 114 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 115 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 116 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 117 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 118 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 119 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 120 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 122 1 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 123 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 124 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 125 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 126 1 -0.06 0.09 0.16 0.00 -0.00 -0.00 -0.00 0.00 0.00 127 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 128 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 129 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 130 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.05 -0.05 131 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.39 -0.11 -0.12 132 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.10 -0.14 0.04 133 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.41 -0.36 0.69 134 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 135 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 136 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 137 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 138 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 139 6 -0.00 -0.00 -0.00 -0.08 0.02 -0.03 -0.00 0.00 -0.00 140 1 0.00 -0.00 0.00 0.89 -0.10 0.07 0.00 -0.00 0.00 141 1 0.00 -0.00 0.00 0.07 -0.28 0.28 0.00 -0.00 0.00 142 1 0.00 0.00 0.00 0.05 0.15 0.04 0.00 0.00 0.00 143 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 144 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 146 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 147 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 148 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 149 1 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 150 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 151 1 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 152 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 153 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 154 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 439 440 441 A A A Frequencies -- 3160.6437 3212.0656 3213.8336 Red. masses -- 1.1024 1.0862 1.0864 Frc consts -- 6.4887 6.6030 6.6114 IR Inten -- 20.6133 13.3208 17.1378 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 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7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 153 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 154 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 448 449 450 A A A Frequencies -- 3373.0203 3452.6878 3470.0758 Red. masses -- 1.0669 1.0572 1.0804 Frc consts -- 7.1516 7.4255 7.6649 IR Inten -- 392.2363 84.1070 282.4304 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 36 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 7 0.00 0.00 0.01 0.00 0.01 0.01 -0.02 -0.05 -0.05 38 1 -0.02 -0.06 -0.06 -0.04 -0.10 -0.10 0.25 0.67 0.67 39 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 41 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 45 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 46 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 50 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 6 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 52 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 53 26 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 56 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 57 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 58 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 59 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 60 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 61 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 62 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 63 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 65 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 66 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 67 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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-0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 87 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 88 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 89 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 90 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 91 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 92 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 93 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 94 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 95 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 96 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 98 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 99 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 100 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 101 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 102 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 103 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 104 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 105 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 106 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 107 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 108 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 109 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 110 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 111 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 112 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 113 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 114 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 115 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 116 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 117 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 118 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 119 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 120 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 121 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 122 1 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-0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 141 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 142 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 143 7 -0.03 -0.05 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 144 1 0.40 0.59 0.65 -0.04 -0.06 -0.06 0.03 0.05 0.05 145 1 0.06 0.03 -0.22 -0.01 -0.00 0.03 0.00 0.00 -0.02 146 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 147 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 148 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 149 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 150 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 151 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 152 7 -0.00 0.00 -0.00 -0.01 0.02 -0.06 -0.00 0.00 -0.01 153 1 -0.01 -0.02 0.08 -0.16 -0.24 0.86 -0.03 -0.04 0.14 154 1 0.03 -0.00 -0.01 0.36 -0.01 -0.11 0.06 -0.00 -0.02 451 452 453 A A A Frequencies -- 3561.1960 3580.1602 3617.0034 Red. masses -- 1.0767 1.0439 1.0781 Frc consts -- 8.0455 7.8835 8.3098 IR Inten -- 33.0723 17.7270 64.8453 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 7 -0.03 0.01 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.47 -0.11 0.87 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 27 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.05 -0.02 28 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.73 0.65 0.21 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 34 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 36 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 37 7 -0.00 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-0.00 -0.00 0.00 -0.00 56 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 58 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 59 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 60 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 61 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 62 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 63 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 64 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 65 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 66 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 67 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 69 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 70 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 72 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 73 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 74 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 75 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 76 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 77 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 78 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 79 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 80 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 81 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 82 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 83 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 84 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 85 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 86 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 87 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 88 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 89 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 90 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 91 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 92 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 94 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 95 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 96 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 97 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 98 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 99 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 100 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 102 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 103 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 105 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 107 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 108 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 109 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 110 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 111 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 112 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 113 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 114 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 115 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 116 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 117 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 118 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 119 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 120 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 121 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 122 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 123 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 124 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 125 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 126 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 127 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 128 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 129 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 130 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 131 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 132 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 133 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 134 7 -0.00 -0.00 0.00 -0.02 -0.02 0.05 0.00 -0.00 -0.00 135 1 0.00 -0.00 -0.00 0.03 -0.38 -0.62 -0.00 0.00 0.00 136 1 0.00 0.00 0.00 0.22 0.64 -0.00 -0.00 0.00 -0.00 137 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 138 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 139 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 140 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 141 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 142 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 143 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 144 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 145 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 146 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 147 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 149 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 150 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 151 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 152 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 153 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 154 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 454 455 456 A A A Frequencies -- 3630.7267 3665.7066 3709.3918 Red. masses -- 1.0936 1.0873 1.1043 Frc consts -- 8.4938 8.6080 8.9524 IR Inten -- 38.6863 78.4742 44.3153 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 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-0.00 -0.00 -0.00 -0.00 0.00 26 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 28 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 36 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 37 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 41 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 45 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 48 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 49 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 52 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 53 26 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 56 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 57 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 58 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 59 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 60 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 61 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 62 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 63 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 65 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 66 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 67 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 68 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 69 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 70 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 71 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 72 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 73 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 74 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 76 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 77 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 78 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 79 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 81 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 82 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 83 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 84 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 85 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 86 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 87 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 88 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 89 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 90 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 91 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 92 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 93 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 94 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 95 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 97 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 98 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 99 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 100 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 101 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 102 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 103 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 104 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 105 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 106 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 107 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 108 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 109 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 110 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 111 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 112 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 113 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 114 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 115 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 116 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 117 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 118 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 119 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 120 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 122 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 123 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 124 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 125 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 126 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 127 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 128 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 129 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 130 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 131 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 132 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 133 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 134 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.07 -0.04 135 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.35 0.58 136 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.23 0.69 -0.00 137 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 138 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 139 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 140 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 141 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 142 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 143 7 -0.00 -0.00 -0.00 0.01 0.00 -0.08 0.00 -0.00 -0.00 144 1 0.00 0.00 0.00 0.08 0.13 0.13 0.00 0.00 0.00 145 1 -0.00 -0.00 0.00 -0.22 -0.12 0.94 -0.00 -0.00 0.00 146 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 147 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 148 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 149 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 150 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 151 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 152 7 -0.07 -0.01 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 153 1 0.05 0.10 -0.34 0.00 0.00 -0.00 -0.00 -0.00 0.00 154 1 0.88 -0.03 -0.29 -0.00 -0.00 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 16 and mass 31.97207 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 7 and mass 14.00307 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 16 and mass 31.97207 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 8 and mass 15.99491 Atom 37 has atomic number 7 and mass 14.00307 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 7 and mass 14.00307 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 7 and mass 14.00307 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 8 and mass 15.99491 Atom 53 has atomic number 26 and mass 55.93494 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 6 and mass 12.00000 Atom 58 has atomic number 7 and mass 14.00307 Atom 59 has atomic number 6 and mass 12.00000 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 6 and mass 12.00000 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 8 and mass 15.99491 Atom 68 has atomic number 8 and mass 15.99491 Atom 69 has atomic number 7 and mass 14.00307 Atom 70 has atomic number 6 and mass 12.00000 Atom 71 has atomic number 6 and mass 12.00000 Atom 72 has atomic number 6 and mass 12.00000 Atom 73 has atomic number 6 and mass 12.00000 Atom 74 has atomic number 6 and mass 12.00000 Atom 75 has atomic number 6 and mass 12.00000 Atom 76 has atomic number 6 and mass 12.00000 Atom 77 has atomic number 7 and mass 14.00307 Atom 78 has atomic number 6 and mass 12.00000 Atom 79 has atomic number 6 and mass 12.00000 Atom 80 has atomic number 6 and mass 12.00000 Atom 81 has atomic number 6 and mass 12.00000 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 6 and mass 12.00000 Atom 84 has atomic number 6 and mass 12.00000 Atom 85 has atomic number 7 and mass 14.00307 Atom 86 has atomic number 6 and mass 12.00000 Atom 87 has atomic number 6 and mass 12.00000 Atom 88 has atomic number 6 and mass 12.00000 Atom 89 has atomic number 6 and mass 12.00000 Atom 90 has atomic number 6 and mass 12.00000 Atom 91 has atomic number 6 and mass 12.00000 Atom 92 has atomic number 6 and mass 12.00000 Atom 93 has atomic number 6 and mass 12.00000 Atom 94 has atomic number 8 and mass 15.99491 Atom 95 has atomic number 8 and mass 15.99491 Atom 96 has atomic number 1 and mass 1.00783 Atom 97 has atomic number 1 and mass 1.00783 Atom 98 has atomic number 1 and mass 1.00783 Atom 99 has atomic number 1 and mass 1.00783 Atom 100 has atomic number 1 and mass 1.00783 Atom 101 has atomic number 1 and mass 1.00783 Atom 102 has atomic number 1 and mass 1.00783 Atom 103 has atomic number 1 and mass 1.00783 Atom 104 has atomic number 1 and mass 1.00783 Atom 105 has atomic number 1 and mass 1.00783 Atom 106 has atomic number 1 and mass 1.00783 Atom 107 has atomic number 1 and mass 1.00783 Atom 108 has atomic number 1 and mass 1.00783 Atom 109 has atomic number 1 and mass 1.00783 Atom 110 has atomic number 1 and mass 1.00783 Atom 111 has atomic number 1 and mass 1.00783 Atom 112 has atomic number 1 and mass 1.00783 Atom 113 has atomic number 1 and mass 1.00783 Atom 114 has atomic number 1 and mass 1.00783 Atom 115 has atomic number 1 and mass 1.00783 Atom 116 has atomic number 1 and mass 1.00783 Atom 117 has atomic number 1 and mass 1.00783 Atom 118 has atomic number 1 and mass 1.00783 Atom 119 has atomic number 1 and mass 1.00783 Atom 120 has atomic number 1 and mass 1.00783 Atom 121 has atomic number 1 and mass 1.00783 Atom 122 has atomic number 1 and mass 1.00783 Atom 123 has atomic number 1 and mass 1.00783 Atom 124 has atomic number 1 and mass 1.00783 Atom 125 has atomic number 1 and mass 1.00783 Atom 126 has atomic number 1 and mass 1.00783 Atom 127 has atomic number 1 and mass 1.00783 Atom 128 has atomic number 6 and mass 12.00000 Atom 129 has atomic number 8 and mass 15.99491 Atom 130 has atomic number 6 and mass 12.00000 Atom 131 has atomic number 1 and mass 1.00783 Atom 132 has atomic number 1 and mass 1.00783 Atom 133 has atomic number 1 and mass 1.00783 Atom 134 has atomic number 7 and mass 14.00307 Atom 135 has atomic number 1 and mass 1.00783 Atom 136 has atomic number 1 and mass 1.00783 Atom 137 has atomic number 6 and mass 12.00000 Atom 138 has atomic number 8 and mass 15.99491 Atom 139 has atomic number 6 and mass 12.00000 Atom 140 has atomic number 1 and mass 1.00783 Atom 141 has atomic number 1 and mass 1.00783 Atom 142 has atomic number 1 and mass 1.00783 Atom 143 has atomic number 7 and mass 14.00307 Atom 144 has atomic number 1 and mass 1.00783 Atom 145 has atomic number 1 and mass 1.00783 Atom 146 has atomic number 6 and mass 12.00000 Atom 147 has atomic number 8 and mass 15.99491 Atom 148 has atomic number 6 and mass 12.00000 Atom 149 has atomic number 1 and mass 1.00783 Atom 150 has atomic number 1 and mass 1.00783 Atom 151 has atomic number 1 and mass 1.00783 Atom 152 has atomic number 7 and mass 14.00307 Atom 153 has atomic number 1 and mass 1.00783 Atom 154 has atomic number 1 and mass 1.00783 Molecular mass: 1269.39353 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.89823 0.19810 0.39235 Y -0.26764 0.95461 0.13074 Z -0.34864 -0.22244 0.91048 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00117 0.00077 0.00074 Rotational constants (GHZ): 0.02434 0.01603 0.01533 Zero-point vibrational energy 3218155.8 (Joules/Mol) 769.15769 (Kcal/Mol) Warning -- explicit consideration of 145 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.85 19.53 21.74 27.10 27.71 (Kelvin) 37.03 37.78 40.42 44.52 47.45 48.06 52.95 55.32 58.03 60.15 66.20 69.42 70.41 71.42 77.83 79.38 84.10 88.15 91.12 94.07 98.16 104.25 108.38 110.32 113.60 117.90 128.47 130.97 135.21 138.78 142.65 145.99 148.78 152.60 154.28 156.12 160.90 164.97 168.60 172.55 176.16 180.04 182.06 185.69 193.17 202.55 204.17 214.81 216.45 223.05 226.06 233.03 234.57 241.05 251.30 253.88 258.85 263.89 268.83 272.79 279.70 285.22 287.17 291.46 305.00 309.83 314.80 326.42 329.55 332.33 338.48 340.64 354.14 359.96 367.06 373.98 385.96 393.24 398.20 406.89 418.08 423.23 427.91 431.75 437.63 447.20 452.79 456.29 457.89 471.04 485.60 491.49 496.91 503.70 505.00 512.18 517.86 524.53 530.52 532.67 536.35 538.38 545.61 550.59 557.21 561.09 566.69 567.59 583.07 591.19 599.76 606.49 615.86 619.38 623.84 647.84 673.24 680.70 693.25 708.89 731.95 750.14 753.52 770.32 770.59 774.26 781.81 783.44 789.83 800.39 806.01 816.19 843.54 845.09 850.17 868.52 873.36 877.80 879.40 890.36 895.84 912.99 916.12 916.68 929.36 933.96 938.43 947.18 953.45 957.09 962.36 965.84 969.30 980.47 981.33 985.99 991.66 1004.90 1017.26 1026.43 1028.53 1034.30 1036.10 1043.64 1049.83 1050.76 1054.97 1056.48 1068.90 1073.30 1077.58 1091.15 1091.80 1093.65 1097.29 1104.92 1114.08 1117.44 1123.10 1129.20 1135.65 1138.00 1149.83 1155.22 1166.98 1168.11 1175.52 1181.28 1199.09 1206.05 1209.33 1211.86 1215.58 1238.98 1252.82 1266.47 1267.32 1306.82 1324.77 1327.57 1344.48 1347.92 1358.04 1371.43 1371.92 1380.68 1382.62 1385.00 1387.43 1400.71 1406.03 1408.25 1409.98 1427.23 1430.39 1432.50 1439.10 1441.89 1451.19 1456.83 1459.33 1461.63 1467.77 1470.32 1488.87 1497.37 1503.85 1509.43 1514.16 1520.84 1531.70 1533.27 1535.97 1537.76 1538.75 1540.56 1544.86 1547.94 1556.14 1558.03 1559.79 1578.53 1582.64 1597.45 1599.60 1603.00 1607.49 1614.15 1620.72 1621.00 1624.26 1648.42 1649.30 1661.27 1676.65 1684.74 1686.91 1690.76 1715.92 1727.47 1734.71 1735.88 1739.56 1745.33 1770.62 1772.41 1776.67 1777.66 1790.03 1795.09 1805.29 1808.08 1814.47 1818.62 1819.85 1831.63 1837.97 1839.94 1842.96 1853.89 1860.15 1861.89 1865.36 1872.07 1873.86 1878.05 1881.72 1903.45 1905.30 1912.32 1914.70 1924.66 1929.90 1935.57 1938.01 1940.72 1943.90 1950.75 1954.56 1957.08 1972.34 1972.67 1974.61 1987.06 1987.83 1989.50 1992.94 1997.10 2010.95 2017.23 2034.47 2040.83 2042.64 2045.46 2046.61 2051.98 2052.05 2055.46 2062.55 2064.36 2069.83 2071.10 2075.76 2081.58 2091.14 2092.53 2134.43 2140.08 2142.92 2147.77 2152.19 2155.46 2156.56 2158.98 2161.65 2164.22 2166.42 2167.58 2168.93 2171.18 2177.07 2178.02 2179.98 2181.44 2181.50 2182.35 2183.90 2185.28 2188.46 2191.67 2196.50 2200.12 2201.66 2202.41 2202.83 2208.71 2208.99 2215.81 2225.21 2226.66 2227.77 2250.13 2254.48 2262.93 2277.14 2297.54 2301.81 2303.78 2324.62 2328.67 2342.82 2346.95 2361.77 2379.13 2394.42 2403.86 2424.87 2496.52 2527.31 2555.26 2556.49 2561.99 2587.10 2588.56 4321.80 4354.01 4356.24 4360.32 4374.45 4375.80 4384.02 4385.80 4392.42 4394.67 4396.20 4397.81 4401.38 4405.87 4406.34 4408.70 4414.95 4420.56 4428.47 4435.25 4442.68 4445.33 4446.09 4447.20 4449.20 4449.53 4455.31 4460.91 4466.09 4468.52 4474.74 4480.06 4486.69 4489.56 4490.19 4490.95 4491.38 4494.91 4495.76 4507.62 4508.97 4510.90 4514.01 4519.27 4520.48 4524.18 4526.36 4543.60 4545.54 4547.46 4621.45 4623.99 4636.91 4734.72 4742.38 4746.52 4756.58 4781.15 4853.02 4967.65 4992.67 5123.77 5151.05 5204.06 5223.81 5274.13 5336.99 Zero-point correction= 1.225731 (Hartree/Particle) Thermal correction to Energy= 1.313440 Thermal correction to Enthalpy= 1.314384 Thermal correction to Gibbs Free Energy= 1.093490 Sum of electronic and zero-point Energies= -4818.575326 Sum of electronic and thermal Energies= -4818.487616 Sum of electronic and thermal Enthalpies= -4818.486672 Sum of electronic and thermal Free Energies= -4818.707567 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 824.196 327.336 464.912 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 47.293 Rotational 0.889 2.981 42.104 Vibrational 822.419 321.374 375.516 Vibration 1 0.593 1.987 7.819 Vibration 2 0.593 1.986 7.404 Vibration 3 0.593 1.986 7.191 Vibration 4 0.593 1.986 6.753 Vibration 5 0.593 1.986 6.709 Vibration 6 0.593 1.985 6.133 Vibration 7 0.593 1.985 6.094 Vibration 8 0.593 1.984 5.959 Vibration 9 0.594 1.984 5.768 Vibration 10 0.594 1.983 5.641 Vibration 11 0.594 1.983 5.616 Vibration 12 0.594 1.982 5.424 Vibration 13 0.594 1.982 5.337 Vibration 14 0.594 1.981 5.243 Vibration 15 0.594 1.980 5.172 Vibration 16 0.595 1.979 4.982 Vibration 17 0.595 1.978 4.888 Vibration 18 0.595 1.978 4.860 Vibration 19 0.595 1.978 4.832 Vibration 20 0.596 1.976 4.662 Vibration 21 0.596 1.976 4.623 Vibration 22 0.596 1.974 4.509 Vibration 23 0.597 1.973 4.416 Vibration 24 0.597 1.972 4.351 Vibration 25 0.597 1.971 4.288 Vibration 26 0.598 1.969 4.204 Vibration 27 0.599 1.967 4.085 Vibration 28 0.599 1.965 4.009 Vibration 29 0.599 1.965 3.974 Vibration 30 0.600 1.963 3.917 Vibration 31 0.600 1.962 3.844 Vibration 32 0.602 1.957 3.676 Vibration 33 0.602 1.956 3.638 Vibration 34 0.603 1.953 3.576 Vibration 35 0.603 1.952 3.525 Vibration 36 0.604 1.950 3.471 Vibration 37 0.604 1.948 3.426 Vibration 38 0.605 1.946 3.389 Vibration 39 0.605 1.944 3.340 Vibration 40 0.606 1.943 3.318 Vibration 41 0.606 1.942 3.295 Vibration 42 0.607 1.940 3.237 Vibration 43 0.608 1.937 3.189 Vibration 44 0.608 1.935 3.146 Vibration 45 0.609 1.933 3.102 Vibration 46 0.610 1.930 3.062 Vibration 47 0.610 1.928 3.019 Vibration 48 0.611 1.927 2.998 Vibration 49 0.612 1.924 2.960 Vibration 50 0.613 1.919 2.884 Vibration 51 0.615 1.913 2.793 Vibration 52 0.615 1.911 2.778 Vibration 53 0.618 1.903 2.681 Vibration 54 0.618 1.902 2.667 Vibration 55 0.620 1.897 2.610 Vibration 56 0.621 1.895 2.584 Vibration 57 0.622 1.889 2.527 Vibration 58 0.623 1.888 2.514 Vibration 59 0.624 1.882 2.463 Vibration 60 0.627 1.874 2.385 Vibration 61 0.628 1.871 2.366 Vibration 62 0.629 1.867 2.329 Vibration 63 0.631 1.862 2.293 Vibration 64 0.632 1.858 2.259 Vibration 65 0.633 1.854 2.232 Vibration 66 0.635 1.848 2.185 Vibration 67 0.637 1.842 2.149 Vibration 68 0.638 1.840 2.137 Vibration 69 0.639 1.836 2.110 Vibration 70 0.643 1.823 2.027 Vibration 71 0.645 1.818 1.998 Vibration 72 0.647 1.812 1.969 Vibration 73 0.651 1.800 1.904 Vibration 74 0.652 1.797 1.886 Vibration 75 0.653 1.794 1.871 Vibration 76 0.655 1.787 1.838 Vibration 77 0.656 1.784 1.827 Vibration 78 0.661 1.769 1.758 Vibration 79 0.663 1.762 1.729 Vibration 80 0.665 1.754 1.695 Vibration 81 0.668 1.746 1.662 Vibration 82 0.673 1.731 1.607 Vibration 83 0.676 1.723 1.575 Vibration 84 0.678 1.716 1.554 Vibration 85 0.682 1.706 1.517 Vibration 86 0.687 1.691 1.471 Vibration 87 0.689 1.685 1.450 Vibration 88 0.691 1.679 1.431 Vibration 89 0.693 1.674 1.416 Vibration 90 0.695 1.666 1.394 Vibration 91 0.700 1.653 1.358 Vibration 92 0.702 1.646 1.337 Vibration 93 0.704 1.641 1.325 Vibration 94 0.705 1.639 1.319 Vibration 95 0.711 1.621 1.273 Vibration 96 0.718 1.601 1.224 Vibration 97 0.721 1.592 1.205 Vibration 98 0.724 1.585 1.187 Vibration 99 0.727 1.575 1.166 Vibration 100 0.728 1.573 1.162 Vibration 101 0.731 1.563 1.140 Vibration 102 0.734 1.555 1.122 Vibration 103 0.738 1.545 1.103 Vibration 104 0.741 1.537 1.085 Vibration 105 0.742 1.533 1.079 Vibration 106 0.744 1.528 1.068 Vibration 107 0.745 1.525 1.063 Vibration 108 0.749 1.514 1.042 Vibration 109 0.752 1.507 1.029 Vibration 110 0.756 1.497 1.011 Vibration 111 0.758 1.492 1.000 Vibration 112 0.761 1.483 0.985 Vibration 113 0.761 1.482 0.983 Vibration 114 0.770 1.459 0.944 Vibration 115 0.775 1.447 0.923 Vibration 116 0.780 1.434 0.903 Vibration 117 0.784 1.423 0.887 Vibration 118 0.790 1.409 0.865 Vibration 119 0.792 1.404 0.857 Vibration 120 0.794 1.397 0.847 Vibration 121 0.809 1.360 0.795 Vibration 122 0.825 1.321 0.743 Vibration 123 0.830 1.310 0.729 Vibration 124 0.838 1.290 0.705 Vibration 125 0.848 1.266 0.677 Vibration 126 0.864 1.231 0.637 Vibration 127 0.876 1.203 0.607 Vibration 128 0.879 1.197 0.601 Vibration 129 0.890 1.172 0.575 Vibration 130 0.891 1.171 0.575 Vibration 131 0.893 1.166 0.569 Vibration 132 0.899 1.154 0.558 Vibration 133 0.900 1.152 0.556 Vibration 134 0.904 1.142 0.546 Vibration 135 0.912 1.126 0.531 Vibration 136 0.916 1.117 0.523 Vibration 137 0.923 1.102 0.509 Vibration 138 0.943 1.061 0.474 Vibration 139 0.945 1.059 0.472 Vibration 140 0.948 1.051 0.466 Vibration 141 0.962 1.024 0.443 Vibration 142 0.966 1.017 0.438 Vibration 143 0.969 1.010 0.433 Vibration 144 0.970 1.008 0.431 Vibration 145 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot -502.969859 -1158.130899 Total V=0 60.826671 140.058585 Vib (Bot) -520.769836 -1199.116862 Vib (Bot) 1 0.188090D+02 1.274365 2.934334 Vib (Bot) 2 0.152617D+02 1.183603 2.725346 Vib (Bot) 3 0.137137D+02 1.137153 2.618392 Vib (Bot) 4 0.109972D+02 1.041283 2.397642 Vib (Bot) 5 0.107560D+02 1.031652 2.375467 Vib (Bot) 6 0.804533D+01 0.905544 2.085092 Vib (Bot) 7 0.788571D+01 0.896841 2.065052 Vib (Bot) 8 0.736985D+01 0.867459 1.997397 Vib (Bot) 9 0.669149D+01 0.825523 1.900837 Vib (Bot) 10 0.627618D+01 0.797695 1.836761 Vib (Bot) 11 0.619763D+01 0.792226 1.824168 Vib (Bot) 12 0.562314D+01 0.749979 1.726890 Vib (Bot) 13 0.538162D+01 0.730913 1.682989 Vib (Bot) 14 0.512986D+01 0.710106 1.635078 Vib (Bot) 15 0.494836D+01 0.694461 1.599057 Vib (Bot) 16 0.449452D+01 0.652684 1.502860 Vib (Bot) 17 0.428493D+01 0.631944 1.455105 Vib (Bot) 18 0.422483D+01 0.625809 1.440978 Vib (Bot) 19 0.416457D+01 0.619570 1.426614 Vib (Bot) 20 0.382010D+01 0.582075 1.340277 Vib (Bot) 21 0.374514D+01 0.573468 1.320458 Vib (Bot) 22 0.353348D+01 0.548202 1.262283 Vib (Bot) 23 0.336992D+01 0.527619 1.214889 Vib (Bot) 24 0.325927D+01 0.513121 1.181504 Vib (Bot) 25 0.315630D+01 0.499179 1.149401 Vib (Bot) 26 0.302379D+01 0.480552 1.106512 Vib (Bot) 27 0.284546D+01 0.454152 1.045724 Vib (Bot) 28 0.273599D+01 0.437115 1.006494 Vib (Bot) 29 0.268718D+01 0.429296 0.988492 Vib (Bot) 30 0.260865D+01 0.416415 0.958831 Vib (Bot) 31 0.251238D+01 0.400085 0.921230 Vib (Bot) 32 0.230299D+01 0.362291 0.834207 Vib (Bot) 33 0.225819D+01 0.353760 0.814563 Vib (Bot) 34 0.218636D+01 0.339721 0.782236 Vib (Bot) 35 0.212910D+01 0.328195 0.755698 Vib (Bot) 36 0.207022D+01 0.316015 0.727653 Vib (Bot) 37 0.202196D+01 0.305772 0.704066 Vib (Bot) 38 0.198327D+01 0.297381 0.684745 Vib (Bot) 39 0.193263D+01 0.286148 0.658880 Vib (Bot) 40 0.191113D+01 0.281289 0.647693 Vib (Bot) 41 0.188815D+01 0.276035 0.635595 Vib (Bot) 42 0.183070D+01 0.262618 0.604700 Vib (Bot) 43 0.178450D+01 0.251516 0.579138 Vib (Bot) 44 0.174507D+01 0.241812 0.556793 Vib (Bot) 45 0.170400D+01 0.231470 0.532980 Vib (Bot) 46 0.166816D+01 0.222237 0.511720 Vib (Bot) 47 0.163109D+01 0.212477 0.489247 Vib (Bot) 48 0.161251D+01 0.207503 0.477793 Vib (Bot) 49 0.158000D+01 0.198657 0.457424 Vib (Bot) 50 0.151678D+01 0.180923 0.416592 Vib (Bot) 51 0.144407D+01 0.159590 0.367469 Vib (Bot) 52 0.143213D+01 0.155982 0.359161 Vib (Bot) 53 0.135839D+01 0.133026 0.306303 Vib (Bot) 54 0.134764D+01 0.129574 0.298356 Vib (Bot) 55 0.130602D+01 0.115951 0.266986 Vib (Bot) 56 0.128782D+01 0.109854 0.252948 Vib (Bot) 57 0.124746D+01 0.096026 0.221109 Vib (Bot) 58 0.123887D+01 0.093026 0.214201 Vib (Bot) 59 0.120384D+01 0.080569 0.185517 Vib (Bot) 60 0.115201D+01 0.061456 0.141507 Vib (Bot) 61 0.113962D+01 0.056760 0.130695 Vib (Bot) 62 0.111641D+01 0.047825 0.110120 Vib (Bot) 63 0.109376D+01 0.038923 0.089624 Vib (Bot) 64 0.107238D+01 0.030347 0.069877 Vib (Bot) 65 0.105573D+01 0.023554 0.054235 Vib (Bot) 66 0.102785D+01 0.011931 0.027473 Vib (Bot) 67 0.100650D+01 0.002815 0.006481 Vib (Bot) 68 0.999155D+00 -0.000367 -0.000846 Vib (Bot) 69 0.983330D+00 -0.007301 -0.016810 Vib (Bot) 70 0.936186D+00 -0.028638 -0.065941 Vib (Bot) 71 0.920319D+00 -0.036062 -0.083035 Vib (Bot) 72 0.904492D+00 -0.043595 -0.100382 Vib (Bot) 73 0.869327D+00 -0.060817 -0.140036 Vib (Bot) 74 0.860242D+00 -0.065379 -0.150542 Vib (Bot) 75 0.852330D+00 -0.069392 -0.159782 Vib (Bot) 76 0.835269D+00 -0.078174 -0.180001 Vib (Bot) 77 0.829412D+00 -0.081230 -0.187038 Vib (Bot) 78 0.794360D+00 -0.099983 -0.230219 Vib (Bot) 79 0.780048D+00 -0.107879 -0.248400 Vib (Bot) 80 0.763146D+00 -0.117392 -0.270306 Vib (Bot) 81 0.747276D+00 -0.126519 -0.291321 Vib (Bot) 82 0.721080D+00 -0.142017 -0.327005 Vib (Bot) 83 0.705904D+00 -0.151254 -0.348276 Vib (Bot) 84 0.695863D+00 -0.157476 -0.362603 Vib (Bot) 85 0.678833D+00 -0.168237 -0.387380 Vib (Bot) 86 0.657906D+00 -0.181836 -0.418694 Vib (Bot) 87 0.648609D+00 -0.188017 -0.432925 Vib (Bot) 88 0.640362D+00 -0.193575 -0.445722 Vib (Bot) 89 0.633720D+00 -0.198103 -0.456148 Vib (Bot) 90 0.623753D+00 -0.204988 -0.472001 Vib (Bot) 91 0.608085D+00 -0.216035 -0.497440 Vib (Bot) 92 0.599210D+00 -0.222421 -0.512144 Vib (Bot) 93 0.593754D+00 -0.226393 -0.521290 Vib (Bot) 94 0.591300D+00 -0.228192 -0.525432 Vib (Bot) 95 0.571622D+00 -0.242891 -0.559277 Vib (Bot) 96 0.551021D+00 -0.258832 -0.595983 Vib (Bot) 97 0.543021D+00 -0.265184 -0.610608 Vib (Bot) 98 0.535800D+00 -0.270997 -0.623994 Vib (Bot) 99 0.526970D+00 -0.278214 -0.640611 Vib (Bot) 100 0.525305D+00 -0.279588 -0.643776 Vib (Bot) 101 0.516263D+00 -0.287129 -0.661139 Vib (Bot) 102 0.509261D+00 -0.293059 -0.674794 Vib (Bot) 103 0.501227D+00 -0.299966 -0.690697 Vib (Bot) 104 0.494175D+00 -0.306119 -0.704865 Vib (Bot) 105 0.491682D+00 -0.308316 -0.709923 Vib (Bot) 106 0.487447D+00 -0.312073 -0.718574 Vib (Bot) 107 0.485139D+00 -0.314134 -0.723320 Vib (Bot) 108 0.477046D+00 -0.321440 -0.740143 Vib (Bot) 109 0.471580D+00 -0.326444 -0.751666 Vib (Bot) 110 0.464472D+00 -0.333040 -0.766854 Vib (Bot) 111 0.460371D+00 -0.336892 -0.775722 Vib (Bot) 112 0.454551D+00 -0.342418 -0.788445 Vib (Bot) 113 0.453620D+00 -0.343308 -0.790496 Vib (Bot) 114 0.438115D+00 -0.358412 -0.825275 Vib (Bot) 115 0.430280D+00 -0.366249 -0.843319 Vib (Bot) 116 0.422231D+00 -0.374450 -0.862203 Vib (Bot) 117 0.416062D+00 -0.380842 -0.876921 Vib (Bot) 118 0.407675D+00 -0.389686 -0.897285 Vib (Bot) 119 0.404591D+00 -0.392983 -0.904878 Vib (Bot) 120 0.400720D+00 -0.397159 -0.914493 Vib (Bot) 121 0.380769D+00 -0.419338 -0.965562 Vib (Bot) 122 0.361098D+00 -0.442375 -1.018606 Vib (Bot) 123 0.355585D+00 -0.449056 -1.033990 Vib (Bot) 124 0.346559D+00 -0.460223 -1.059702 Vib (Bot) 125 0.335725D+00 -0.474016 -1.091462 Vib (Bot) 126 0.320550D+00 -0.494104 -1.137716 Vib (Bot) 127 0.309200D+00 -0.509760 -1.173766 Vib (Bot) 128 0.307151D+00 -0.512648 -1.180415 Vib (Bot) 129 0.297206D+00 -0.526942 -1.213329 Vib (Bot) 130 0.297049D+00 -0.527171 -1.213857 Vib (Bot) 131 0.294932D+00 -0.530278 -1.221011 Vib (Bot) 132 0.290638D+00 -0.536648 -1.235677 Vib (Bot) 133 0.289718D+00 -0.538024 -1.238846 Vib (Bot) 134 0.286155D+00 -0.543399 -1.251222 Vib (Bot) 135 0.280393D+00 -0.552233 -1.271564 Vib (Bot) 136 0.277381D+00 -0.556923 -1.282362 Vib (Bot) 137 0.272031D+00 -0.565381 -1.301839 Vib (Bot) 138 0.258271D+00 -0.587924 -1.353745 Vib (Bot) 139 0.257517D+00 -0.589194 -1.356669 Vib (Bot) 140 0.255062D+00 -0.593354 -1.366248 Vib (Bot) 141 0.246433D+00 -0.608301 -1.400665 Vib (Bot) 142 0.244215D+00 -0.612228 -1.409707 Vib (Bot) 143 0.242201D+00 -0.615825 -1.417988 Vib (Bot) 144 0.241480D+00 -0.617120 -1.420970 Vib (Bot) 145 0.236610D+00 -0.625967 -1.441342 Vib (V=0) 43.026693 99.072622 Vib (V=0) 1 0.193156D+02 1.285909 2.960914 Vib (V=0) 2 0.157699D+02 1.197828 2.758102 Vib (V=0) 3 0.142228D+02 1.152984 2.654844 Vib (V=0) 4 0.115086D+02 1.061022 2.443093 Vib (V=0) 5 0.112676D+02 1.051833 2.421936 Vib (V=0) 6 0.856086D+01 0.932517 2.147200 Vib (V=0) 7 0.840154D+01 0.924359 2.128415 Vib (V=0) 8 0.788679D+01 0.896900 2.065189 Vib (V=0) 9 0.721015D+01 0.857944 1.975489 Vib (V=0) 10 0.679606D+01 0.832257 1.916343 Vib (V=0) 11 0.671777D+01 0.827225 1.904756 Vib (V=0) 12 0.614533D+01 0.788545 1.815692 Vib (V=0) 13 0.590480D+01 0.771205 1.775765 Vib (V=0) 14 0.565417D+01 0.752369 1.732393 Vib (V=0) 15 0.547356D+01 0.738270 1.699929 Vib (V=0) 16 0.502225D+01 0.700898 1.613878 Vib (V=0) 17 0.481400D+01 0.682507 1.571529 Vib (V=0) 18 0.475431D+01 0.677088 1.559052 Vib (V=0) 19 0.469448D+01 0.671588 1.546388 Vib (V=0) 20 0.435269D+01 0.638757 1.470793 Vib (V=0) 21 0.427837D+01 0.631278 1.453571 Vib (V=0) 22 0.406868D+01 0.609453 1.403318 Vib (V=0) 23 0.390681D+01 0.591822 1.362721 Vib (V=0) 24 0.379740D+01 0.579487 1.334317 Vib (V=0) 25 0.369566D+01 0.567692 1.307159 Vib (V=0) 26 0.356485D+01 0.552042 1.271123 Vib (V=0) 27 0.338905D+01 0.530079 1.220551 Vib (V=0) 28 0.328130D+01 0.516046 1.188241 Vib (V=0) 29 0.323330D+01 0.509646 1.173503 Vib (V=0) 30 0.315613D+01 0.499155 1.149347 Vib (V=0) 31 0.306165D+01 0.485956 1.118954 Vib (V=0) 32 0.285664D+01 0.455855 1.049646 Vib (V=0) 33 0.281288D+01 0.449151 1.034209 Vib (V=0) 34 0.274280D+01 0.438194 1.008979 Vib (V=0) 35 0.268702D+01 0.429271 0.988432 Vib (V=0) 36 0.262974D+01 0.419913 0.966885 Vib (V=0) 37 0.258286D+01 0.412101 0.948898 Vib (V=0) 38 0.254532D+01 0.405743 0.934257 Vib (V=0) 39 0.249626D+01 0.397290 0.914793 Vib (V=0) 40 0.247545D+01 0.393654 0.906422 Vib (V=0) 41 0.245323D+01 0.389738 0.897404 Vib (V=0) 42 0.239775D+01 0.379805 0.874533 Vib (V=0) 43 0.235322D+01 0.371663 0.855786 Vib (V=0) 44 0.231528D+01 0.364604 0.839533 Vib (V=0) 45 0.227585D+01 0.357143 0.822352 Vib (V=0) 46 0.224148D+01 0.350535 0.807136 Vib (V=0) 47 0.220600D+01 0.343606 0.791182 Vib (V=0) 48 0.218825D+01 0.340097 0.783103 Vib (V=0) 49 0.215723D+01 0.333896 0.768823 Vib (V=0) 50 0.209707D+01 0.321613 0.740541 Vib (V=0) 51 0.202819D+01 0.307108 0.707142 Vib (V=0) 52 0.201690D+01 0.304685 0.701562 Vib (V=0) 53 0.194749D+01 0.289476 0.666542 Vib (V=0) 54 0.193741D+01 0.287221 0.661350 Vib (V=0) 55 0.189846D+01 0.278402 0.641044 Vib (V=0) 56 0.188147D+01 0.274498 0.632055 Vib (V=0) 57 0.184393D+01 0.265745 0.611900 Vib (V=0) 58 0.183597D+01 0.263864 0.607570 Vib (V=0) 59 0.180355D+01 0.256127 0.589755 Vib (V=0) 60 0.175584D+01 0.244484 0.562945 Vib (V=0) 61 0.174448D+01 0.241666 0.556457 Vib (V=0) 62 0.172326D+01 0.236352 0.544221 Vib (V=0) 63 0.170263D+01 0.231120 0.532174 Vib (V=0) 64 0.168321D+01 0.226139 0.520704 Vib (V=0) 65 0.166815D+01 0.222235 0.511715 Vib (V=0) 66 0.164302D+01 0.215642 0.496533 Vib (V=0) 67 0.162385D+01 0.210547 0.484802 Vib (V=0) 68 0.161728D+01 0.208785 0.480744 Vib (V=0) 69 0.160315D+01 0.204974 0.471970 Vib (V=0) 70 0.156134D+01 0.193498 0.445545 Vib (V=0) 71 0.154737D+01 0.189595 0.436558 Vib (V=0) 72 0.153349D+01 0.185682 0.427548 Vib (V=0) 73 0.150286D+01 0.176919 0.407370 Vib (V=0) 74 0.149500D+01 0.174640 0.402123 Vib (V=0) 75 0.148816D+01 0.172650 0.397542 Vib (V=0) 76 0.147349D+01 0.168346 0.387631 Vib (V=0) 77 0.146847D+01 0.166864 0.384218 Vib (V=0) 78 0.143862D+01 0.157946 0.363684 Vib (V=0) 79 0.142654D+01 0.154284 0.355251 Vib (V=0) 80 0.141236D+01 0.149944 0.345259 Vib (V=0) 81 0.139912D+01 0.145856 0.335845 Vib (V=0) 82 0.137747D+01 0.139083 0.320250 Vib (V=0) 83 0.136504D+01 0.135146 0.311186 Vib (V=0) 84 0.135687D+01 0.132538 0.305180 Vib (V=0) 85 0.134310D+01 0.128108 0.294979 Vib (V=0) 86 0.132634D+01 0.122655 0.282424 Vib (V=0) 87 0.131896D+01 0.120231 0.276843 Vib (V=0) 88 0.131244D+01 0.118080 0.271890 Vib (V=0) 89 0.130722D+01 0.116348 0.267901 Vib (V=0) 90 0.129942D+01 0.113748 0.261916 Vib (V=0) 91 0.128725D+01 0.109664 0.252511 Vib (V=0) 92 0.128042D+01 0.107352 0.247187 Vib (V=0) 93 0.127624D+01 0.105931 0.243916 Vib (V=0) 94 0.127436D+01 0.105293 0.242445 Vib (V=0) 95 0.125944D+01 0.100178 0.230669 Vib (V=0) 96 0.124406D+01 0.094841 0.218380 Vib (V=0) 97 0.123815D+01 0.092775 0.213622 Vib (V=0) 98 0.123286D+01 0.090913 0.209336 Vib (V=0) 99 0.122643D+01 0.088642 0.204106 Vib (V=0) 100 0.122522D+01 0.088214 0.203121 Vib (V=0) 101 0.121870D+01 0.085896 0.197783 Vib (V=0) 102 0.121369D+01 0.084106 0.193662 Vib (V=0) 103 0.120797D+01 0.082058 0.188945 Vib (V=0) 104 0.120300D+01 0.080266 0.184819 Vib (V=0) 105 0.120125D+01 0.079633 0.183362 Vib (V=0) 106 0.119829D+01 0.078561 0.180893 Vib (V=0) 107 0.119668D+01 0.077977 0.179549 Vib (V=0) 108 0.119107D+01 0.075936 0.174849 Vib (V=0) 109 0.118730D+01 0.074562 0.171686 Vib (V=0) 110 0.118245D+01 0.072782 0.167586 Vib (V=0) 111 0.117966D+01 0.071758 0.165229 Vib (V=0) 112 0.117573D+01 0.070309 0.161893 Vib (V=0) 113 0.117511D+01 0.070078 0.161360 Vib (V=0) 114 0.116479D+01 0.066247 0.152540 Vib (V=0) 115 0.115965D+01 0.064328 0.148120 Vib (V=0) 116 0.115443D+01 0.062368 0.143607 Vib (V=0) 117 0.115047D+01 0.060874 0.140168 Vib (V=0) 118 0.114513D+01 0.058857 0.135522 Vib (V=0) 119 0.114319D+01 0.058119 0.133823 Vib (V=0) 120 0.114076D+01 0.057195 0.131697 Vib (V=0) 121 0.112848D+01 0.052493 0.120870 Vib (V=0) 122 0.111676D+01 0.047959 0.110431 Vib (V=0) 123 0.111355D+01 0.046709 0.107551 Vib (V=0) 124 0.110836D+01 0.044681 0.102882 Vib (V=0) 125 0.110226D+01 0.042282 0.097358 Vib (V=0) 126 0.109393D+01 0.038989 0.089776 Vib (V=0) 127 0.108788D+01 0.036582 0.084232 Vib (V=0) 128 0.108681D+01 0.036152 0.083244 Vib (V=0) 129 0.108166D+01 0.034092 0.078499 Vib (V=0) 130 0.108158D+01 0.034060 0.078425 Vib (V=0) 131 0.108050D+01 0.033626 0.077428 Vib (V=0) 132 0.107833D+01 0.032753 0.075417 Vib (V=0) 133 0.107787D+01 0.032567 0.074989 Vib (V=0) 134 0.107609D+01 0.031850 0.073338 Vib (V=0) 135 0.107325D+01 0.030703 0.070695 Vib (V=0) 136 0.107179D+01 0.030109 0.069327 Vib (V=0) 137 0.106921D+01 0.029063 0.066921 Vib (V=0) 138 0.106276D+01 0.026437 0.060874 Vib (V=0) 139 0.106242D+01 0.026296 0.060548 Vib (V=0) 140 0.106130D+01 0.025838 0.059494 Vib (V=0) 141 0.105743D+01 0.024252 0.055842 Vib (V=0) 142 0.105645D+01 0.023851 0.054918 Vib (V=0) 143 0.105557D+01 0.023488 0.054084 Vib (V=0) 144 0.105526D+01 0.023359 0.053786 Vib (V=0) 145 0.105316D+01 0.022494 0.051794 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.177766D+10 9.249848 21.298563 Rotational 0.354919D+09 8.550129 19.687400 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000010761 0.000008679 -0.000047237 2 1 -0.000016020 0.000007190 0.000005334 3 6 0.000026443 0.000003052 0.000090950 4 1 -0.000005300 -0.000005547 -0.000006666 5 6 -0.000038894 0.000027921 -0.000035193 6 1 0.000008266 -0.000005666 0.000004279 7 1 0.000004089 0.000009722 -0.000001410 8 6 -0.000007159 0.000017214 0.000018075 9 7 -0.000005363 -0.000026352 -0.000021321 10 6 0.000055641 -0.000008178 0.000023110 11 1 -0.000003998 0.000002327 -0.000005734 12 7 -0.000056765 -0.000001369 -0.000025521 13 6 -0.000005700 0.000022853 -0.000022198 14 1 0.000008838 -0.000003123 0.000010137 15 6 0.000025841 -0.000040589 -0.000022200 16 8 -0.000029087 0.000006572 0.000016991 17 7 -0.000024206 0.000017486 -0.000016717 18 1 0.000004075 -0.000005650 0.000003050 19 6 0.000029408 0.000000412 0.000030412 20 1 -0.000011366 -0.000001920 -0.000002879 21 6 -0.000046643 -0.000007364 -0.000011680 22 1 0.000004425 0.000002331 0.000006118 23 1 -0.000002069 0.000000405 0.000001882 24 16 0.000036288 0.000007300 -0.000012085 25 6 -0.000051448 0.000012382 0.000001515 26 8 0.000019206 -0.000009611 -0.000006052 27 7 -0.000011685 0.000005303 0.000014511 28 1 -0.000001723 0.000009951 -0.000007432 29 6 0.000013062 -0.000002416 -0.000026854 30 1 -0.000000066 0.000000236 -0.000003440 31 6 0.000002792 0.000005788 0.000001687 32 1 -0.000003204 -0.000010886 0.000005918 33 1 0.000003281 0.000001604 -0.000000231 34 16 0.000005974 -0.000002606 0.000011321 35 6 -0.000032760 -0.000023203 -0.000047607 36 8 0.000015188 0.000015938 0.000023835 37 7 0.000010042 -0.000017389 0.000011910 38 1 -0.000007557 -0.000010376 0.000015445 39 6 0.000016067 0.000045185 -0.000015339 40 1 -0.000006717 0.000003149 0.000004531 41 6 -0.000007048 -0.000023119 0.000006528 42 1 -0.000006467 0.000005313 0.000002458 43 1 0.000008690 0.000002123 -0.000010561 44 6 -0.000007427 0.000047762 0.000023166 45 7 0.000026261 -0.000029606 -0.000006834 46 6 -0.000004837 -0.000032161 0.000013721 47 1 -0.000001845 0.000005281 -0.000003051 48 7 0.000001723 0.000062978 -0.000036680 49 6 -0.000006409 -0.000017981 0.000008278 50 1 0.000004580 -0.000007692 -0.000005797 51 6 0.000010499 -0.000008219 -0.000009548 52 8 -0.000008035 -0.000015621 -0.000004947 53 26 0.000036681 -0.000058989 0.000067150 54 6 0.000016367 0.000000591 0.000019374 55 6 -0.000015013 0.000021566 0.000013088 56 6 0.000002113 0.000004881 -0.000010641 57 6 0.000002578 -0.000014280 -0.000010863 58 7 0.000004309 0.000011912 -0.000050027 59 6 -0.000014202 0.000007561 -0.000026476 60 6 0.000041453 -0.000039783 0.000036859 61 6 -0.000039863 0.000022698 -0.000001162 62 6 0.000032830 -0.000023730 -0.000004550 63 6 0.000008074 0.000002092 0.000002927 64 6 -0.000001751 0.000044670 -0.000000934 65 6 0.000002577 0.000000473 -0.000026048 66 6 -0.000016728 -0.000047022 0.000041058 67 8 0.000007967 0.000006782 -0.000001881 68 8 0.000010422 0.000028639 -0.000036671 69 7 -0.000052454 0.000025758 -0.000016658 70 6 0.000027399 -0.000024482 -0.000006474 71 6 0.000001078 -0.000006830 -0.000001112 72 6 0.000006889 0.000005045 -0.000002919 73 6 0.000018990 -0.000018732 -0.000001482 74 6 0.000000376 0.000005820 0.000004868 75 6 -0.000004455 -0.000002058 0.000016658 76 6 0.000011278 -0.000002701 0.000000298 77 7 -0.000011517 0.000006503 0.000000361 78 6 0.000009737 0.000009440 0.000011162 79 6 -0.000041003 -0.000017854 -0.000014481 80 6 0.000025710 0.000028336 0.000008875 81 6 -0.000002621 -0.000033153 0.000029608 82 6 0.000011806 0.000009135 -0.000007717 83 6 -0.000001185 0.000008169 -0.000005148 84 6 -0.000004912 0.000013537 -0.000010602 85 7 0.000002873 -0.000000214 -0.000004368 86 6 0.000010562 0.000021669 -0.000016239 87 6 -0.000017890 -0.000015625 0.000018527 88 6 -0.000018022 0.000040797 -0.000054266 89 6 0.000000139 -0.000017063 0.000008014 90 6 0.000005612 -0.000000271 0.000001225 91 6 -0.000006066 -0.000042071 0.000018994 92 6 0.000026583 0.000106406 -0.000034244 93 6 0.000026642 -0.000135682 0.000035254 94 8 -0.000013667 0.000068714 0.000001941 95 8 -0.000022629 0.000046061 -0.000015432 96 1 0.000000297 0.000002441 -0.000003412 97 1 0.000001280 -0.000000975 0.000001923 98 1 -0.000000441 -0.000004265 0.000001387 99 1 -0.000003049 0.000008858 0.000005331 100 1 0.000001750 -0.000006844 -0.000001943 101 1 -0.000006808 -0.000007711 0.000005090 102 1 0.000000992 0.000000890 0.000000782 103 1 -0.000001035 0.000000033 -0.000000647 104 1 -0.000000352 -0.000003193 -0.000002871 105 1 -0.000006331 -0.000005306 -0.000007761 106 1 -0.000004512 -0.000009290 0.000005130 107 1 0.000002040 0.000010781 -0.000005989 108 1 -0.000004459 -0.000023142 0.000013813 109 1 -0.000000584 -0.000007311 0.000007987 110 1 0.000003011 0.000002826 -0.000001881 111 1 0.000007598 -0.000012660 0.000005975 112 1 -0.000002957 0.000001768 0.000001424 113 1 -0.000003848 0.000003231 -0.000001156 114 1 -0.000003111 0.000000382 -0.000001769 115 1 -0.000000709 0.000000086 0.000000192 116 1 0.000003949 -0.000008364 -0.000001364 117 1 -0.000017502 0.000002867 0.000011401 118 1 0.000006375 0.000001190 -0.000004949 119 1 -0.000004502 -0.000007225 -0.000003236 120 1 -0.000006280 -0.000003597 0.000006001 121 1 0.000003814 -0.000011276 -0.000002380 122 1 0.000005677 0.000001821 0.000001850 123 1 -0.000001687 0.000001448 0.000005428 124 1 -0.000004311 -0.000002027 0.000000149 125 1 -0.000012242 -0.000000525 0.000010656 126 1 -0.000002064 0.000003297 0.000002833 127 1 -0.000001954 0.000003035 -0.000009254 128 6 0.000011147 -0.000105811 0.000073355 129 8 -0.000018047 0.000048787 -0.000020510 130 6 0.000003439 0.000010717 -0.000026844 131 1 0.000000245 0.000003054 -0.000001206 132 1 -0.000000668 0.000012146 0.000008470 133 1 0.000001276 -0.000000451 -0.000009431 134 7 0.000037877 -0.000004956 0.000026286 135 1 -0.000007412 0.000004861 -0.000018934 136 1 -0.000014032 0.000016366 -0.000016857 137 6 0.000020068 -0.000024022 0.000015090 138 8 -0.000013316 0.000008833 -0.000009603 139 6 0.000007920 -0.000014272 0.000001825 140 1 -0.000004988 0.000006066 -0.000006672 141 1 -0.000000632 0.000005128 -0.000002754 142 1 -0.000000100 0.000003572 0.000001195 143 7 0.000026001 0.000000174 0.000040046 144 1 -0.000002728 0.000002233 -0.000040714 145 1 0.000001148 0.000010930 0.000005055 146 6 0.000010061 -0.000028864 0.000044125 147 8 0.000004913 0.000012752 -0.000001376 148 6 -0.000004269 0.000011576 -0.000050286 149 1 0.000001794 -0.000013989 0.000008911 150 1 0.000006454 -0.000002678 0.000019127 151 1 -0.000003455 0.000007565 -0.000000399 152 7 0.000018877 0.000002847 0.000002541 153 1 -0.000012900 0.000006617 0.000018471 154 1 -0.000003908 0.000003049 -0.000013445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135682 RMS 0.000020923 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Tue Apr 1 11:03:43 2025, MaxMem= 4026531840 cpu: 11.0 elap: 0.7 (Enter /soft/g16.a03/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000087108 RMS 0.000013642 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00017 0.00026 0.00058 0.00064 0.00064 Eigenvalues --- 0.00080 0.00089 0.00098 0.00114 0.00132 Eigenvalues --- 0.00168 0.00175 0.00232 0.00237 0.00265 Eigenvalues --- 0.00294 0.00306 0.00347 0.00396 0.00447 Eigenvalues --- 0.00471 0.00484 0.00504 0.00522 0.00536 Eigenvalues --- 0.00561 0.00579 0.00593 0.00605 0.00620 Eigenvalues --- 0.00628 0.00687 0.00700 0.00714 0.00746 Eigenvalues --- 0.00803 0.00830 0.00848 0.00868 0.00890 Eigenvalues --- 0.00998 0.01001 0.01047 0.01079 0.01107 Eigenvalues --- 0.01150 0.01191 0.01198 0.01201 0.01253 Eigenvalues --- 0.01325 0.01347 0.01394 0.01489 0.01540 Eigenvalues --- 0.01559 0.01587 0.01659 0.01693 0.01705 Eigenvalues --- 0.01743 0.01752 0.01804 0.01807 0.01825 Eigenvalues --- 0.01848 0.01916 0.01975 0.01987 0.01993 Eigenvalues --- 0.02047 0.02281 0.02331 0.02404 0.02448 Eigenvalues --- 0.02465 0.02634 0.02673 0.02783 0.02794 Eigenvalues --- 0.02869 0.02915 0.03046 0.03137 0.03262 Eigenvalues --- 0.03428 0.03496 0.03610 0.03721 0.03797 Eigenvalues --- 0.03827 0.03856 0.03922 0.03951 0.03968 Eigenvalues --- 0.03982 0.03995 0.04073 0.04161 0.04254 Eigenvalues --- 0.04373 0.04414 0.04419 0.04448 0.04526 Eigenvalues --- 0.04530 0.04544 0.04560 0.04641 0.04666 Eigenvalues --- 0.04684 0.04689 0.04720 0.04745 0.04821 Eigenvalues --- 0.04851 0.04860 0.04881 0.04955 0.04981 Eigenvalues --- 0.05040 0.05094 0.05202 0.05307 0.05357 Eigenvalues --- 0.05398 0.05461 0.05517 0.05530 0.05652 Eigenvalues --- 0.05659 0.05670 0.05677 0.05747 0.05775 Eigenvalues --- 0.05895 0.05957 0.05977 0.06011 0.06041 Eigenvalues --- 0.06048 0.06059 0.06093 0.06103 0.06118 Eigenvalues --- 0.06124 0.06204 0.06316 0.06431 0.06602 Eigenvalues --- 0.06610 0.06977 0.07174 0.07180 0.07378 Eigenvalues --- 0.07479 0.07567 0.07624 0.07761 0.07929 Eigenvalues --- 0.08094 0.08172 0.08227 0.08330 0.08886 Eigenvalues --- 0.09270 0.09435 0.09540 0.09593 0.10009 Eigenvalues --- 0.10216 0.10547 0.10613 0.10693 0.10772 Eigenvalues --- 0.10844 0.10925 0.11256 0.11318 0.11503 Eigenvalues --- 0.11529 0.11614 0.11642 0.11914 0.11949 Eigenvalues --- 0.12004 0.12050 0.12111 0.12150 0.12207 Eigenvalues --- 0.12253 0.12343 0.12396 0.12426 0.12489 Eigenvalues --- 0.12553 0.12555 0.12596 0.12638 0.12657 Eigenvalues --- 0.12662 0.12827 0.12934 0.12951 0.13049 Eigenvalues --- 0.13149 0.13161 0.13290 0.13399 0.13478 Eigenvalues --- 0.13585 0.13648 0.13791 0.13837 0.14065 Eigenvalues --- 0.14184 0.14226 0.14238 0.14324 0.14340 Eigenvalues --- 0.14360 0.14501 0.14659 0.14825 0.14912 Eigenvalues --- 0.14949 0.15030 0.15060 0.15113 0.15236 Eigenvalues --- 0.15352 0.15392 0.15628 0.15800 0.15842 Eigenvalues --- 0.16412 0.16460 0.16590 0.16860 0.16925 Eigenvalues --- 0.17236 0.17362 0.17472 0.17624 0.18041 Eigenvalues --- 0.18156 0.18207 0.18360 0.18458 0.18688 Eigenvalues --- 0.18772 0.18827 0.18971 0.19071 0.19133 Eigenvalues --- 0.19217 0.19355 0.19380 0.19426 0.19547 Eigenvalues --- 0.19730 0.19787 0.20173 0.20264 0.20388 Eigenvalues --- 0.20511 0.20561 0.20828 0.20891 0.21057 Eigenvalues --- 0.21311 0.21698 0.21753 0.21799 0.22017 Eigenvalues --- 0.22109 0.22198 0.22359 0.22568 0.22640 Eigenvalues --- 0.22709 0.22846 0.22911 0.23082 0.23341 Eigenvalues --- 0.23538 0.23706 0.23875 0.23947 0.24217 Eigenvalues --- 0.24295 0.24756 0.24905 0.25311 0.25835 Eigenvalues --- 0.25988 0.26131 0.26473 0.26892 0.26968 Eigenvalues --- 0.27197 0.27527 0.27753 0.28313 0.28346 Eigenvalues --- 0.28817 0.28983 0.29226 0.29343 0.29801 Eigenvalues --- 0.29944 0.30073 0.30409 0.30527 0.30687 Eigenvalues --- 0.31121 0.31377 0.31449 0.31976 0.32283 Eigenvalues --- 0.32379 0.32509 0.32601 0.32638 0.32684 Eigenvalues --- 0.32759 0.32822 0.32877 0.32993 0.33042 Eigenvalues --- 0.33089 0.33126 0.33151 0.33228 0.33254 Eigenvalues --- 0.33269 0.33332 0.33354 0.33469 0.33539 Eigenvalues --- 0.33611 0.33623 0.33686 0.33740 0.33781 Eigenvalues --- 0.33806 0.33827 0.33863 0.33940 0.33959 Eigenvalues --- 0.34000 0.34044 0.34082 0.34090 0.34133 Eigenvalues --- 0.34176 0.34198 0.34229 0.34297 0.34335 Eigenvalues --- 0.34404 0.34450 0.34482 0.34512 0.34533 Eigenvalues --- 0.34542 0.34603 0.34633 0.34658 0.34686 Eigenvalues --- 0.34725 0.34734 0.34740 0.34895 0.34968 Eigenvalues --- 0.35020 0.35174 0.35181 0.35199 0.35258 Eigenvalues --- 0.35303 0.35425 0.35708 0.35776 0.35916 Eigenvalues --- 0.35987 0.36051 0.36398 0.36597 0.36893 Eigenvalues --- 0.37304 0.37568 0.37592 0.37758 0.37888 Eigenvalues --- 0.38220 0.38230 0.38402 0.38570 0.38768 Eigenvalues --- 0.39158 0.39297 0.39628 0.40039 0.40245 Eigenvalues --- 0.41286 0.41654 0.41814 0.42167 0.42451 Eigenvalues --- 0.42474 0.42765 0.42991 0.43290 0.43419 Eigenvalues --- 0.43718 0.44103 0.44445 0.44650 0.45044 Eigenvalues --- 0.45350 0.45727 0.46119 0.46401 0.46573 Eigenvalues --- 0.46716 0.47244 0.47607 0.47669 0.47828 Eigenvalues --- 0.47964 0.49138 0.50108 0.50934 0.51086 Eigenvalues --- 0.51967 0.52235 0.53099 0.54768 0.55692 Eigenvalues --- 0.57287 0.59214 0.59513 0.68088 0.74899 Eigenvalues --- 0.75639 0.77950 0.78528 0.80799 0.81437 Eigenvalues --- 0.82269 0.83323 0.84457 0.88402 1.41076 Eigenvalues --- 4.06388 Angle between quadratic step and forces= 83.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00872045 RMS(Int)= 0.00007540 Iteration 2 RMS(Cart)= 0.00008111 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000055 ITry= 1 IFail=0 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94329 -0.00001 0.00000 -0.00005 -0.00005 1.94323 R2 2.76974 0.00002 0.00000 0.00010 0.00010 2.76984 R3 2.59388 -0.00002 0.00000 -0.00022 -0.00022 2.59366 R4 2.06881 0.00000 0.00000 0.00001 0.00001 2.06882 R5 2.94765 -0.00006 0.00000 -0.00030 -0.00030 2.94735 R6 2.89989 -0.00001 0.00000 -0.00012 -0.00012 2.89977 R7 2.07572 0.00001 0.00000 0.00000 0.00000 2.07572 R8 2.06704 0.00000 0.00000 0.00002 0.00002 2.06706 R9 2.82893 -0.00001 0.00000 0.00001 0.00001 2.82894 R10 2.62201 0.00003 0.00000 0.00012 0.00012 2.62213 R11 2.60775 -0.00002 0.00000 -0.00008 -0.00008 2.60767 R12 2.50816 -0.00001 0.00000 -0.00004 -0.00004 2.50812 R13 2.03938 0.00000 0.00000 0.00002 0.00002 2.03940 R14 2.58765 0.00001 0.00000 0.00001 0.00001 2.58766 R15 2.59445 0.00001 0.00000 0.00006 0.00006 2.59451 R16 3.74484 -0.00003 0.00000 -0.00027 -0.00027 3.74457 R17 2.03785 0.00000 0.00000 0.00001 0.00001 2.03786 R18 2.31574 0.00002 0.00000 -0.00002 -0.00002 2.31572 R19 2.58225 0.00002 0.00000 0.00032 0.00032 2.58257 R20 1.91697 0.00001 0.00000 -0.00005 -0.00005 1.91692 R21 2.76291 -0.00001 0.00000 0.00006 0.00006 2.76297 R22 2.60036 -0.00002 0.00000 -0.00004 -0.00004 2.60032 R23 2.06873 -0.00000 0.00000 -0.00001 -0.00001 2.06872 R24 2.91276 0.00000 0.00000 -0.00017 -0.00017 2.91259 R25 2.91300 -0.00000 0.00000 0.00005 0.00005 2.91305 R26 2.06950 -0.00000 0.00000 0.00002 0.00002 2.06952 R27 2.06596 -0.00000 0.00000 -0.00002 -0.00002 2.06594 R28 3.46642 0.00002 0.00000 0.00026 0.00026 3.46668 R29 3.56951 -0.00000 0.00000 -0.00014 -0.00014 3.56937 R30 2.33166 0.00001 0.00000 -0.00001 -0.00001 2.33165 R31 2.54419 -0.00002 0.00000 -0.00010 -0.00010 2.54409 R32 1.91066 0.00000 0.00000 -0.00009 -0.00009 1.91056 R33 2.74305 0.00002 0.00000 -0.00009 -0.00009 2.74296 R34 2.58583 -0.00001 0.00000 -0.00005 -0.00005 2.58578 R35 2.06921 0.00000 0.00000 0.00001 0.00001 2.06922 R36 2.90926 -0.00000 0.00000 0.00013 0.00013 2.90939 R37 2.91541 0.00001 0.00000 -0.00012 -0.00012 2.91529 R38 2.06760 0.00000 0.00000 0.00004 0.00004 2.06764 R39 2.06549 -0.00000 0.00000 -0.00004 -0.00004 2.06545 R40 3.48252 0.00001 0.00000 0.00005 0.00005 3.48257 R41 3.56242 -0.00001 0.00000 0.00005 0.00005 3.56247 R42 2.33745 -0.00003 0.00000 0.00008 0.00008 2.33753 R43 2.55547 0.00002 0.00000 -0.00006 -0.00006 2.55540 R44 1.93017 0.00000 0.00000 -0.00001 -0.00001 1.93016 R45 2.76680 -0.00003 0.00000 -0.00007 -0.00007 2.76673 R46 2.06598 -0.00001 0.00000 0.00001 0.00001 2.06599 R47 2.90842 0.00000 0.00000 0.00011 0.00011 2.90853 R48 2.91478 -0.00000 0.00000 0.00009 0.00009 2.91487 R49 2.06497 0.00001 0.00000 -0.00001 -0.00001 2.06496 R50 2.07513 -0.00001 0.00000 -0.00011 -0.00011 2.07502 R51 2.82979 -0.00001 0.00000 -0.00002 -0.00002 2.82977 R52 2.61352 0.00002 0.00000 0.00016 0.00016 2.61368 R53 2.61932 -0.00001 0.00000 -0.00004 -0.00004 2.61928 R54 2.49562 -0.00003 0.00000 -0.00010 -0.00010 2.49553 R55 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 R56 2.61683 0.00001 0.00000 0.00003 0.00003 2.61687 R57 2.58148 0.00000 0.00000 0.00004 0.00004 2.58151 R58 3.69766 -0.00003 0.00000 -0.00064 -0.00064 3.69702 R59 2.03677 -0.00001 0.00000 0.00001 0.00001 2.03677 R60 2.33533 -0.00000 0.00000 -0.00002 -0.00002 2.33531 R61 2.56954 -0.00001 0.00000 -0.00003 -0.00003 2.56951 R62 3.67568 -0.00001 0.00000 -0.00007 -0.00007 3.67561 R63 3.84246 -0.00001 0.00000 -0.00058 -0.00058 3.84188 R64 3.92089 0.00000 0.00000 0.00037 0.00037 3.92125 R65 3.85090 0.00001 0.00000 0.00050 0.00050 3.85140 R66 2.61646 -0.00002 0.00000 0.00001 0.00001 2.61646 R67 2.64621 0.00001 0.00000 -0.00002 -0.00002 2.64619 R68 2.06264 -0.00001 0.00000 -0.00002 -0.00002 2.06261 R69 2.61396 0.00002 0.00000 0.00002 0.00002 2.61399 R70 2.63551 -0.00002 0.00000 -0.00005 -0.00005 2.63546 R71 2.04841 -0.00000 0.00000 -0.00001 -0.00001 2.04840 R72 2.63331 -0.00000 0.00000 -0.00003 -0.00003 2.63328 R73 2.63233 -0.00001 0.00000 0.00006 0.00006 2.63239 R74 2.04889 0.00000 0.00000 -0.00000 -0.00000 2.04889 R75 2.65058 0.00002 0.00000 0.00006 0.00006 2.65063 R76 2.61332 -0.00001 0.00000 -0.00003 -0.00003 2.61329 R77 2.04929 -0.00000 0.00000 -0.00001 -0.00001 2.04928 R78 2.62448 -0.00001 0.00000 -0.00011 -0.00011 2.62437 R79 2.60771 0.00001 0.00000 0.00008 0.00008 2.60780 R80 2.75341 0.00002 0.00000 0.00007 0.00007 2.75348 R81 2.59079 -0.00000 0.00000 0.00000 0.00000 2.59080 R82 2.83576 -0.00001 0.00000 -0.00013 -0.00013 2.83564 R83 2.74600 -0.00002 0.00000 -0.00011 -0.00011 2.74589 R84 2.83007 -0.00000 0.00000 0.00000 0.00000 2.83007 R85 2.07398 -0.00001 0.00000 -0.00007 -0.00007 2.07391 R86 2.07999 0.00001 0.00000 0.00003 0.00003 2.08002 R87 2.07359 -0.00000 0.00000 0.00006 0.00006 2.07365 R88 2.93766 -0.00001 0.00000 0.00002 0.00002 2.93768 R89 2.06730 0.00001 0.00000 0.00002 0.00002 2.06732 R90 2.07166 0.00000 0.00000 0.00003 0.00003 2.07169 R91 2.92371 0.00001 0.00000 0.00007 0.00007 2.92379 R92 2.07365 0.00001 0.00000 -0.00002 -0.00002 2.07363 R93 2.07088 -0.00000 0.00000 0.00001 0.00001 2.07089 R94 2.37964 0.00001 0.00000 0.00003 0.00003 2.37967 R95 2.38443 -0.00005 0.00000 -0.00010 -0.00010 2.38433 R96 2.57853 0.00001 0.00000 0.00004 0.00004 2.57856 R97 2.59527 -0.00001 0.00000 0.00002 0.00002 2.59528 R98 2.73243 0.00001 0.00000 0.00005 0.00005 2.73248 R99 2.60334 0.00001 0.00000 -0.00004 -0.00004 2.60330 R100 2.83769 0.00000 0.00000 -0.00001 -0.00001 2.83768 R101 2.75459 -0.00000 0.00000 0.00002 0.00002 2.75461 R102 2.83567 0.00002 0.00000 0.00006 0.00006 2.83573 R103 2.07072 -0.00000 0.00000 0.00001 0.00001 2.07073 R104 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 R105 2.06588 -0.00000 0.00000 -0.00003 -0.00003 2.06586 R106 2.90229 0.00000 0.00000 0.00002 0.00002 2.90231 R107 2.06446 0.00001 0.00000 0.00002 0.00002 2.06448 R108 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R109 2.06978 -0.00000 0.00000 -0.00000 -0.00000 2.06978 R110 2.07142 0.00000 0.00000 0.00001 0.00001 2.07143 R111 2.58216 0.00001 0.00000 0.00003 0.00003 2.58219 R112 2.56837 -0.00002 0.00000 -0.00001 -0.00001 2.56835 R113 2.73647 0.00000 0.00000 -0.00001 -0.00001 2.73646 R114 2.60250 -0.00002 0.00000 0.00006 0.00006 2.60256 R115 2.83829 0.00000 0.00000 0.00004 0.00004 2.83833 R116 2.75840 0.00001 0.00000 -0.00004 -0.00004 2.75836 R117 2.83750 -0.00001 0.00000 -0.00001 -0.00001 2.83749 R118 2.07580 0.00000 0.00000 -0.00006 -0.00006 2.07575 R119 2.07648 -0.00000 0.00000 0.00002 0.00002 2.07650 R120 2.06464 -0.00000 0.00000 0.00010 0.00010 2.06474 R121 2.90549 0.00001 0.00000 -0.00002 -0.00002 2.90548 R122 2.06320 -0.00000 0.00000 -0.00002 -0.00002 2.06317 R123 2.06666 -0.00000 0.00000 0.00000 0.00000 2.06666 R124 2.07033 0.00001 0.00000 0.00000 0.00000 2.07033 R125 2.07244 0.00000 0.00000 -0.00001 -0.00001 2.07243 R126 2.60743 0.00001 0.00000 -0.00006 -0.00006 2.60737 R127 2.56026 -0.00001 0.00000 0.00002 0.00002 2.56028 R128 2.75139 0.00000 0.00000 0.00002 0.00002 2.75140 R129 2.58513 -0.00002 0.00000 -0.00006 -0.00006 2.58508 R130 2.83402 -0.00000 0.00000 -0.00001 -0.00001 2.83401 R131 2.76549 0.00001 0.00000 0.00008 0.00008 2.76558 R132 2.83178 -0.00001 0.00000 0.00005 0.00005 2.83182 R133 2.07595 -0.00000 0.00000 -0.00001 -0.00001 2.07593 R134 2.07653 -0.00000 0.00000 0.00002 0.00002 2.07654 R135 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R136 2.94095 -0.00005 0.00000 -0.00027 -0.00027 2.94068 R137 2.07272 0.00000 0.00000 0.00003 0.00003 2.07275 R138 2.07014 -0.00000 0.00000 -0.00002 -0.00002 2.07013 R139 2.97745 0.00001 0.00000 0.00043 0.00043 2.97788 R140 2.07587 0.00002 0.00000 0.00005 0.00005 2.07592 R141 2.06840 -0.00000 0.00000 -0.00001 -0.00001 2.06839 R142 2.37971 0.00001 0.00000 0.00006 0.00006 2.37977 R143 2.36460 -0.00003 0.00000 -0.00019 -0.00019 2.36440 R144 2.32300 0.00005 0.00000 0.00013 0.00013 2.32313 R145 2.87602 0.00001 0.00000 0.00001 0.00001 2.87604 R146 2.06886 -0.00000 0.00000 -0.00002 -0.00002 2.06884 R147 2.07370 -0.00001 0.00000 -0.00002 -0.00002 2.07368 R148 2.06399 0.00001 0.00000 0.00002 0.00002 2.06401 R149 1.90898 0.00001 0.00000 0.00010 0.00010 1.90908 R150 1.90805 0.00001 0.00000 0.00010 0.00010 1.90815 R151 2.31100 0.00002 0.00000 0.00000 0.00000 2.31100 R152 2.87859 -0.00001 0.00000 -0.00001 -0.00001 2.87858 R153 2.06442 0.00001 0.00000 -0.00006 -0.00006 2.06436 R154 2.06898 -0.00001 0.00000 0.00002 0.00002 2.06900 R155 2.07221 0.00000 0.00000 0.00006 0.00006 2.07227 R156 1.93940 0.00003 0.00000 0.00005 0.00005 1.93944 R157 1.90717 0.00000 0.00000 -0.00002 -0.00002 1.90715 R158 2.32112 -0.00001 0.00000 -0.00001 -0.00001 2.32111 R159 2.87135 -0.00002 0.00000 -0.00016 -0.00016 2.87118 R160 2.06920 0.00001 0.00000 -0.00004 -0.00004 2.06916 R161 2.07100 -0.00000 0.00000 -0.00026 -0.00026 2.07075 R162 2.06398 0.00001 0.00000 0.00028 0.00028 2.06426 R163 1.92958 -0.00002 0.00000 -0.00000 -0.00000 1.92957 R164 1.91424 -0.00000 0.00000 -0.00001 -0.00001 1.91423 A1 1.97645 -0.00001 0.00000 0.00009 0.00009 1.97654 A2 2.02341 -0.00000 0.00000 0.00036 0.00036 2.02377 A3 2.08637 0.00001 0.00000 0.00008 0.00008 2.08645 A4 1.90034 -0.00001 0.00000 -0.00007 -0.00007 1.90027 A5 1.91368 -0.00001 0.00000 -0.00008 -0.00008 1.91360 A6 1.98775 0.00001 0.00000 -0.00002 -0.00002 1.98773 A7 1.90377 0.00000 0.00000 -0.00004 -0.00004 1.90373 A8 1.84554 -0.00000 0.00000 -0.00015 -0.00015 1.84539 A9 1.91032 0.00001 0.00000 0.00036 0.00036 1.91068 A10 1.89155 0.00003 0.00000 0.00017 0.00017 1.89171 A11 1.87200 -0.00001 0.00000 -0.00003 -0.00003 1.87197 A12 1.95350 -0.00005 0.00000 -0.00020 -0.00020 1.95330 A13 1.87623 -0.00001 0.00000 0.00001 0.00001 1.87624 A14 1.91433 -0.00000 0.00000 -0.00005 -0.00005 1.91428 A15 1.95342 0.00003 0.00000 0.00011 0.00011 1.95354 A16 2.09026 0.00001 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D386 0.02631 0.00000 0.00000 0.00032 0.00032 0.02663 D387 -3.13826 0.00000 0.00000 0.00038 0.00038 -3.13788 D388 -3.11007 0.00000 0.00000 -0.00000 -0.00000 -3.11007 D389 0.00855 0.00000 0.00000 0.00006 0.00006 0.00860 D390 -0.01279 0.00000 0.00000 -0.00032 -0.00032 -0.01312 D391 3.14120 0.00000 0.00000 -0.00028 -0.00028 3.14092 D392 3.12354 0.00000 0.00000 -0.00000 -0.00000 3.12354 D393 -0.00565 0.00000 0.00000 0.00004 0.00004 -0.00561 D394 3.11047 -0.00000 0.00000 -0.00008 -0.00008 3.11039 D395 -0.03417 0.00000 0.00000 0.00027 0.00027 -0.03390 D396 -0.00839 -0.00000 0.00000 -0.00014 -0.00014 -0.00853 D397 3.13015 0.00000 0.00000 0.00021 0.00021 3.13036 D398 0.00458 0.00000 0.00000 0.00016 0.00016 0.00474 D399 3.12769 0.00000 0.00000 -0.00005 -0.00005 3.12764 D400 -3.13381 0.00000 0.00000 -0.00022 -0.00022 -3.13403 D401 -0.01070 -0.00000 0.00000 -0.00042 -0.00042 -0.01112 D402 -1.08469 -0.00000 0.00000 0.00167 0.00167 -1.08302 D403 1.01147 0.00000 0.00000 0.00169 0.00169 1.01317 D404 3.10830 -0.00000 0.00000 0.00168 0.00168 3.10998 D405 2.05317 0.00000 0.00000 0.00210 0.00210 2.05527 D406 -2.13385 0.00000 0.00000 0.00213 0.00213 -2.13173 D407 -0.03703 0.00000 0.00000 0.00211 0.00211 -0.03492 D408 -3.12868 -0.00000 0.00000 -0.00008 -0.00008 -3.12877 D409 0.00053 -0.00000 0.00000 -0.00013 -0.00013 0.00040 D410 0.02987 -0.00000 0.00000 0.00010 0.00010 0.02997 D411 -3.12411 -0.00000 0.00000 0.00005 0.00005 -3.12405 D412 -1.84879 -0.00001 0.00000 0.00063 0.00063 -1.84817 D413 0.30484 0.00000 0.00000 0.00069 0.00069 0.30553 D414 2.35077 0.00001 0.00000 0.00063 0.00063 2.35140 D415 1.27138 -0.00001 0.00000 0.00039 0.00039 1.27177 D416 -2.85818 -0.00000 0.00000 0.00046 0.00046 -2.85772 D417 -0.81225 0.00001 0.00000 0.00040 0.00040 -0.81185 D418 -2.20674 0.00002 0.00000 0.00115 0.00115 -2.20559 D419 -0.15057 0.00000 0.00000 0.00102 0.00102 -0.14955 D420 1.91098 0.00001 0.00000 0.00113 0.00113 1.91211 D421 1.92674 0.00001 0.00000 0.00111 0.00111 1.92785 D422 -2.30027 -0.00001 0.00000 0.00098 0.00098 -2.29929 D423 -0.23872 0.00000 0.00000 0.00109 0.00109 -0.23763 D424 -0.09671 0.00001 0.00000 0.00116 0.00116 -0.09555 D425 1.95946 -0.00001 0.00000 0.00103 0.00103 1.96049 D426 -2.26218 0.00000 0.00000 0.00114 0.00114 -2.26103 D427 0.63285 -0.00001 0.00000 -0.00144 -0.00144 0.63141 D428 -2.54297 0.00001 0.00000 -0.00129 -0.00129 -2.54426 D429 -1.47001 -0.00001 0.00000 -0.00163 -0.00163 -1.47164 D430 1.63736 0.00000 0.00000 -0.00148 -0.00148 1.63587 D431 2.81460 -0.00000 0.00000 -0.00120 -0.00120 2.81341 D432 -0.36121 0.00002 0.00000 -0.00105 -0.00105 -0.36226 D433 -0.60670 0.00001 0.00000 0.00216 0.00216 -0.60454 D434 1.46746 0.00001 0.00000 0.00221 0.00221 1.46968 D435 -2.74393 0.00001 0.00000 0.00208 0.00208 -2.74185 D436 2.54838 -0.00001 0.00000 0.00152 0.00152 2.54991 D437 -1.66063 -0.00001 0.00000 0.00158 0.00158 -1.65906 D438 0.41116 -0.00001 0.00000 0.00144 0.00144 0.41260 D439 -2.50893 -0.00000 0.00000 -0.00816 -0.00816 -2.51709 D440 -0.38167 -0.00000 0.00000 -0.00812 -0.00812 -0.38979 D441 1.72588 0.00000 0.00000 -0.00853 -0.00853 1.71735 D442 0.62896 -0.00000 0.00000 -0.00789 -0.00789 0.62106 D443 2.75622 -0.00000 0.00000 -0.00786 -0.00786 2.74836 D444 -1.41942 0.00000 0.00000 -0.00827 -0.00827 -1.42769 D445 -1.48221 -0.00001 0.00000 -0.03594 -0.03594 -1.51815 D446 0.61747 -0.00002 0.00000 -0.03512 -0.03512 0.58235 D447 2.72908 -0.00001 0.00000 -0.03386 -0.03386 2.69522 D448 1.64021 -0.00000 0.00000 -0.03599 -0.03599 1.60422 D449 -2.54330 -0.00001 0.00000 -0.03517 -0.03517 -2.57847 D450 -0.43169 0.00000 0.00000 -0.03391 -0.03391 -0.46560 Item Value Threshold Converged? Maximum Force 0.000087 0.002500 YES RMS Force 0.000014 0.001667 YES Maximum Displacement 0.103048 0.010000 NO RMS Displacement 0.008719 0.006667 NO Predicted change in Energy=-2.167739D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0283 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4657 -DE/DX = 0.0 ! ! R3 R(1,128) 1.3725 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0948 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5597 -DE/DX = -0.0001 ! ! R6 R(3,15) 1.5345 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0984 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0938 -DE/DX = 0.0 ! ! R9 R(5,8) 1.497 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3876 -DE/DX = 0.0 ! ! R11 R(8,13) 1.3799 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3272 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0792 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3693 -DE/DX = 0.0 ! ! R15 R(12,13) 1.373 -DE/DX = 0.0 ! ! R16 R(12,53) 1.9815 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0784 -DE/DX = 0.0 ! ! R18 R(15,16) 1.2254 -DE/DX = 0.0 ! ! R19 R(15,134) 1.3666 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0144 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4621 -DE/DX = 0.0 ! ! R22 R(17,137) 1.376 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0947 -DE/DX = 0.0 ! ! R24 R(19,21) 1.5413 -DE/DX = 0.0 ! ! R25 R(19,25) 1.5415 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0951 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0932 -DE/DX = 0.0 ! ! R28 R(21,24) 1.8345 -DE/DX = 0.0 ! ! R29 R(24,75) 1.8888 -DE/DX = 0.0 ! ! R30 R(25,26) 1.2339 -DE/DX = 0.0 ! ! R31 R(25,143) 1.3463 -DE/DX = 0.0 ! ! R32 R(27,28) 1.011 -DE/DX = 0.0 ! ! R33 R(27,29) 1.4515 -DE/DX = 0.0 ! ! R34 R(27,146) 1.3683 -DE/DX = 0.0 ! ! R35 R(29,30) 1.095 -DE/DX = 0.0 ! ! R36 R(29,31) 1.5396 -DE/DX = 0.0 ! ! R37 R(29,35) 1.5427 -DE/DX = 0.0 ! ! R38 R(31,32) 1.0942 -DE/DX = 0.0 ! ! R39 R(31,33) 1.093 -DE/DX = 0.0 ! ! R40 R(31,34) 1.8429 -DE/DX = 0.0 ! ! R41 R(34,83) 1.8852 -DE/DX = 0.0 ! ! R42 R(35,36) 1.237 -DE/DX = 0.0 ! ! R43 R(35,37) 1.3523 -DE/DX = 0.0 ! ! R44 R(37,38) 1.0214 -DE/DX = 0.0 ! ! R45 R(37,39) 1.4641 -DE/DX = 0.0 ! ! R46 R(39,40) 1.0933 -DE/DX = 0.0 ! ! R47 R(39,41) 1.5391 -DE/DX = 0.0 ! ! R48 R(39,51) 1.5425 -DE/DX = 0.0 ! ! R49 R(41,42) 1.0927 -DE/DX = 0.0 ! ! R50 R(41,43) 1.0981 -DE/DX = 0.0 ! ! R51 R(41,44) 1.4974 -DE/DX = 0.0 ! ! R52 R(44,45) 1.3831 -DE/DX = 0.0 ! ! R53 R(44,49) 1.3861 -DE/DX = 0.0 ! ! R54 R(45,46) 1.3206 -DE/DX = 0.0 ! ! R55 R(46,47) 1.0799 -DE/DX = 0.0 ! ! R56 R(46,48) 1.3848 -DE/DX = 0.0 ! ! R57 R(48,49) 1.3661 -DE/DX = 0.0 ! ! R58 R(48,53) 1.9564 -DE/DX = 0.0 ! ! R59 R(49,50) 1.0778 -DE/DX = 0.0 ! ! R60 R(51,52) 1.2358 -DE/DX = 0.0 ! ! R61 R(51,152) 1.3597 -DE/DX = 0.0 ! ! R62 R(53,58) 1.945 -DE/DX = 0.0 ! ! R63 R(53,69) 2.033 -DE/DX = 0.0 ! ! R64 R(53,77) 2.075 -DE/DX = 0.0 ! ! R65 R(53,85) 2.0381 -DE/DX = 0.0 ! ! R66 R(54,59) 1.3846 -DE/DX = 0.0 ! ! R67 R(54,89) 1.4003 -DE/DX = 0.0 ! ! R68 R(54,125) 1.0915 -DE/DX = 0.0 ! ! R69 R(55,62) 1.3833 -DE/DX = 0.0 ! ! R70 R(55,70) 1.3946 -DE/DX = 0.0 ! ! R71 R(55,124) 1.084 -DE/DX = 0.0 ! ! R72 R(56,73) 1.3935 -DE/DX = 0.0 ! ! R73 R(56,78) 1.393 -DE/DX = 0.0 ! ! R74 R(56,123) 1.0842 -DE/DX = 0.0 ! ! R75 R(57,81) 1.4027 -DE/DX = 0.0 ! ! R76 R(57,86) 1.3829 -DE/DX = 0.0 ! ! R77 R(57,122) 1.0844 -DE/DX = 0.0 ! ! R78 R(58,59) 1.3888 -DE/DX = 0.0 ! ! R79 R(58,62) 1.38 -DE/DX = 0.0 ! ! R80 R(59,60) 1.4571 -DE/DX = 0.0 ! ! R81 R(60,61) 1.371 -DE/DX = 0.0 ! ! R82 R(60,64) 1.5006 -DE/DX = 0.0 ! ! R83 R(61,62) 1.4531 -DE/DX = 0.0 ! ! R84 R(61,63) 1.4976 -DE/DX = 0.0 ! ! R85 R(63,105) 1.0975 -DE/DX = 0.0 ! ! R86 R(63,106) 1.1007 -DE/DX = 0.0 ! ! R87 R(63,107) 1.0973 -DE/DX = 0.0 ! ! R88 R(64,65) 1.5546 -DE/DX = 0.0 ! ! R89 R(64,120) 1.094 -DE/DX = 0.0 ! ! R90 R(64,121) 1.0963 -DE/DX = 0.0 ! ! R91 R(65,66) 1.5472 -DE/DX = 0.0 ! ! R92 R(65,116) 1.0973 -DE/DX = 0.0 ! ! R93 R(65,117) 1.0959 -DE/DX = 0.0 ! ! R94 R(66,67) 1.2593 -DE/DX = 0.0 ! ! R95 R(66,68) 1.2617 -DE/DX = 0.0 ! ! R96 R(69,70) 1.3645 -DE/DX = 0.0 ! ! R97 R(69,73) 1.3734 -DE/DX = 0.0 ! ! R98 R(70,71) 1.446 -DE/DX = 0.0 ! ! R99 R(71,72) 1.3776 -DE/DX = 0.0 ! ! R100 R(71,74) 1.5016 -DE/DX = 0.0 ! ! R101 R(72,73) 1.4577 -DE/DX = 0.0 ! ! R102 R(72,75) 1.5006 -DE/DX = 0.0 ! ! R103 R(74,102) 1.0958 -DE/DX = 0.0 ! ! R104 R(74,103) 1.0993 -DE/DX = 0.0 ! ! R105 R(74,104) 1.0932 -DE/DX = 0.0 ! ! R106 R(75,76) 1.5358 -DE/DX = 0.0 ! ! R107 R(75,127) 1.0925 -DE/DX = 0.0 ! ! R108 R(76,113) 1.0936 -DE/DX = 0.0 ! ! R109 R(76,114) 1.0953 -DE/DX = 0.0 ! ! R110 R(76,115) 1.0962 -DE/DX = 0.0 ! ! R111 R(77,78) 1.3664 -DE/DX = 0.0 ! ! R112 R(77,81) 1.3591 -DE/DX = 0.0 ! ! R113 R(78,79) 1.4481 -DE/DX = 0.0 ! ! R114 R(79,80) 1.3772 -DE/DX = 0.0 ! ! R115 R(79,82) 1.502 -DE/DX = 0.0 ! ! R116 R(80,81) 1.4597 -DE/DX = 0.0 ! ! R117 R(80,83) 1.5015 -DE/DX = 0.0 ! ! R118 R(82,99) 1.0984 -DE/DX = 0.0 ! ! R119 R(82,100) 1.0988 -DE/DX = 0.0 ! ! R120 R(82,101) 1.0926 -DE/DX = 0.0 ! ! R121 R(83,84) 1.5375 -DE/DX = 0.0 ! ! R122 R(83,126) 1.0918 -DE/DX = 0.0 ! ! R123 R(84,110) 1.0936 -DE/DX = 0.0 ! ! R124 R(84,111) 1.0956 -DE/DX = 0.0 ! ! R125 R(84,112) 1.0967 -DE/DX = 0.0 ! ! R126 R(85,86) 1.3798 -DE/DX = 0.0 ! ! R127 R(85,89) 1.3548 -DE/DX = 0.0 ! ! R128 R(86,87) 1.456 -DE/DX = 0.0 ! ! R129 R(87,88) 1.368 -DE/DX = 0.0 ! ! R130 R(87,90) 1.4997 -DE/DX = 0.0 ! ! R131 R(88,89) 1.4635 -DE/DX = 0.0 ! ! R132 R(88,91) 1.4985 -DE/DX = 0.0 ! ! R133 R(90,96) 1.0985 -DE/DX = 0.0 ! ! R134 R(90,97) 1.0989 -DE/DX = 0.0 ! ! R135 R(90,98) 1.094 -DE/DX = 0.0 ! ! R136 R(91,92) 1.5561 -DE/DX = -0.0001 ! ! R137 R(91,118) 1.0969 -DE/DX = 0.0 ! ! R138 R(91,119) 1.0955 -DE/DX = 0.0 ! ! R139 R(92,93) 1.5758 -DE/DX = 0.0 ! ! R140 R(92,108) 1.0985 -DE/DX = 0.0 ! ! R141 R(92,109) 1.0945 -DE/DX = 0.0 ! ! R142 R(93,94) 1.2593 -DE/DX = 0.0 ! ! R143 R(93,95) 1.2512 -DE/DX = 0.0 ! ! R144 R(128,129) 1.2293 -DE/DX = 0.0 ! ! R145 R(128,130) 1.5219 -DE/DX = 0.0 ! ! R146 R(130,131) 1.0948 -DE/DX = 0.0 ! ! R147 R(130,132) 1.0973 -DE/DX = 0.0 ! ! R148 R(130,133) 1.0922 -DE/DX = 0.0 ! ! R149 R(134,135) 1.0102 -DE/DX = 0.0 ! ! R150 R(134,136) 1.0098 -DE/DX = 0.0 ! ! R151 R(137,138) 1.2229 -DE/DX = 0.0 ! ! R152 R(137,139) 1.5233 -DE/DX = 0.0 ! ! R153 R(139,140) 1.0924 -DE/DX = 0.0 ! ! R154 R(139,141) 1.0949 -DE/DX = 0.0 ! ! R155 R(139,142) 1.0966 -DE/DX = 0.0 ! ! R156 R(143,144) 1.0263 -DE/DX = 0.0 ! ! R157 R(143,145) 1.0092 -DE/DX = 0.0 ! ! R158 R(146,147) 1.2283 -DE/DX = 0.0 ! ! R159 R(146,148) 1.5194 -DE/DX = 0.0 ! ! R160 R(148,149) 1.095 -DE/DX = 0.0 ! ! R161 R(148,150) 1.0958 -DE/DX = 0.0 ! ! R162 R(148,151) 1.0924 -DE/DX = 0.0 ! ! R163 R(152,153) 1.0211 -DE/DX = 0.0 ! ! R164 R(152,154) 1.013 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2475 -DE/DX = 0.0 ! ! A2 A(2,1,128) 115.9533 -DE/DX = 0.0 ! ! A3 A(3,1,128) 119.5447 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.8773 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.6413 -DE/DX = 0.0 ! ! A6 A(1,3,15) 113.8886 -DE/DX = 0.0 ! ! A7 A(4,3,5) 109.0758 -DE/DX = 0.0 ! ! A8 A(4,3,15) 105.733 -DE/DX = 0.0 ! ! A9 A(5,3,15) 109.474 -DE/DX = 0.0 ! ! A10 A(3,5,6) 108.3872 -DE/DX = 0.0 ! ! A11 A(3,5,7) 107.2561 -DE/DX = 0.0 ! ! A12 A(3,5,8) 111.9156 -DE/DX = 0.0 ! ! A13 A(6,5,7) 107.5008 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.6802 -DE/DX = 0.0 ! ! A15 A(7,5,8) 111.9294 -DE/DX = 0.0 ! ! A16 A(5,8,9) 119.7636 -DE/DX = 0.0 ! ! A17 A(5,8,13) 130.8109 -DE/DX = 0.0 ! ! A18 A(9,8,13) 109.1423 -DE/DX = 0.0 ! ! A19 A(8,9,10) 104.1492 -DE/DX = 0.0 ! ! A20 A(9,10,11) 123.6077 -DE/DX = 0.0 ! ! A21 A(9,10,12) 114.2252 -DE/DX = 0.0 ! ! A22 A(11,10,12) 122.1435 -DE/DX = 0.0 ! ! A23 A(10,12,13) 104.2473 -DE/DX = 0.0 ! ! A24 A(10,12,53) 127.2406 -DE/DX = 0.0 ! ! A25 A(13,12,53) 127.2975 -DE/DX = 0.0 ! ! A26 A(8,13,12) 108.2339 -DE/DX = 0.0 ! ! A27 A(8,13,14) 129.9175 -DE/DX = 0.0 ! ! A28 A(12,13,14) 121.8477 -DE/DX = 0.0 ! ! A29 A(3,15,16) 121.4995 -DE/DX = 0.0 ! ! A30 A(3,15,134) 115.2456 -DE/DX = 0.0 ! ! A31 A(16,15,134) 123.1328 -DE/DX = 0.0 ! ! A32 A(18,17,19) 114.8154 -DE/DX = 0.0 ! ! A33 A(18,17,137) 116.3378 -DE/DX = 0.0 ! ! A34 A(19,17,137) 120.4473 -DE/DX = 0.0 ! ! A35 A(17,19,20) 110.4716 -DE/DX = 0.0 ! ! A36 A(17,19,21) 109.2855 -DE/DX = 0.0 ! ! A37 A(17,19,25) 113.4793 -DE/DX = 0.0 ! ! A38 A(20,19,21) 110.2578 -DE/DX = 0.0 ! ! A39 A(20,19,25) 105.485 -DE/DX = 0.0 ! ! A40 A(21,19,25) 107.7701 -DE/DX = 0.0 ! ! A41 A(19,21,22) 109.5979 -DE/DX = 0.0 ! ! A42 A(19,21,23) 109.8053 -DE/DX = 0.0 ! ! A43 A(19,21,24) 114.7721 -DE/DX = 0.0 ! ! A44 A(22,21,23) 107.3361 -DE/DX = 0.0 ! ! A45 A(22,21,24) 107.0961 -DE/DX = 0.0 ! ! A46 A(23,21,24) 107.9494 -DE/DX = 0.0 ! ! A47 A(21,24,75) 100.7427 -DE/DX = 0.0001 ! ! A48 A(19,25,26) 118.6145 -DE/DX = 0.0 ! ! A49 A(19,25,143) 116.2497 -DE/DX = 0.0 ! ! A50 A(26,25,143) 124.9064 -DE/DX = 0.0 ! ! A51 A(28,27,29) 117.6681 -DE/DX = 0.0 ! ! A52 A(28,27,146) 119.5734 -DE/DX = 0.0 ! ! A53 A(29,27,146) 121.1129 -DE/DX = 0.0 ! ! A54 A(27,29,30) 109.5266 -DE/DX = 0.0 ! ! A55 A(27,29,31) 110.9513 -DE/DX = 0.0 ! ! A56 A(27,29,35) 112.9764 -DE/DX = 0.0 ! ! A57 A(30,29,31) 110.5472 -DE/DX = 0.0 ! ! A58 A(30,29,35) 105.0057 -DE/DX = 0.0 ! ! A59 A(31,29,35) 107.6705 -DE/DX = 0.0 ! ! A60 A(29,31,32) 109.6399 -DE/DX = 0.0 ! ! A61 A(29,31,33) 108.2714 -DE/DX = 0.0 ! ! A62 A(29,31,34) 112.3014 -DE/DX = 0.0 ! ! A63 A(32,31,33) 108.342 -DE/DX = 0.0 ! ! A64 A(32,31,34) 107.6912 -DE/DX = 0.0 ! ! A65 A(33,31,34) 110.5234 -DE/DX = 0.0 ! ! A66 A(31,34,83) 101.7821 -DE/DX = 0.0 ! ! A67 A(29,35,36) 119.9906 -DE/DX = 0.0 ! ! A68 A(29,35,37) 116.0164 -DE/DX = 0.0 ! ! A69 A(36,35,37) 123.8835 -DE/DX = 0.0 ! ! A70 A(35,37,38) 120.4991 -DE/DX = 0.0 ! ! A71 A(35,37,39) 121.0309 -DE/DX = 0.0 ! ! A72 A(38,37,39) 117.3893 -DE/DX = 0.0 ! ! A73 A(37,39,40) 106.864 -DE/DX = 0.0 ! ! A74 A(37,39,41) 112.4442 -DE/DX = 0.0 ! ! A75 A(37,39,51) 106.6873 -DE/DX = 0.0 ! ! A76 A(40,39,41) 108.9688 -DE/DX = 0.0 ! ! A77 A(40,39,51) 109.1983 -DE/DX = 0.0 ! ! A78 A(41,39,51) 112.4824 -DE/DX = 0.0 ! ! A79 A(39,41,42) 109.4603 -DE/DX = 0.0 ! ! A80 A(39,41,43) 106.5903 -DE/DX = 0.0 ! ! A81 A(39,41,44) 113.9622 -DE/DX = 0.0 ! ! A82 A(42,41,43) 106.7978 -DE/DX = 0.0 ! ! A83 A(42,41,44) 110.0958 -DE/DX = 0.0 ! ! A84 A(43,41,44) 109.6394 -DE/DX = 0.0 ! ! A85 A(41,44,45) 121.9082 -DE/DX = 0.0 ! ! A86 A(41,44,49) 128.496 -DE/DX = 0.0 ! ! A87 A(45,44,49) 109.5733 -DE/DX = 0.0 ! ! A88 A(44,45,46) 103.9285 -DE/DX = 0.0 ! ! A89 A(45,46,47) 123.8865 -DE/DX = 0.0 ! ! A90 A(45,46,48) 114.4745 -DE/DX = 0.0 ! ! A91 A(47,46,48) 121.5798 -DE/DX = 0.0 ! ! A92 A(46,48,49) 103.8476 -DE/DX = 0.0 ! ! A93 A(46,48,53) 127.8382 -DE/DX = 0.0 ! ! A94 A(49,48,53) 128.2207 -DE/DX = 0.0 ! ! A95 A(44,49,48) 108.1623 -DE/DX = 0.0 ! ! A96 A(44,49,50) 129.4921 -DE/DX = 0.0 ! ! A97 A(48,49,50) 122.3383 -DE/DX = 0.0 ! ! A98 A(39,51,52) 123.6467 -DE/DX = 0.0 ! ! A99 A(39,51,152) 113.5929 -DE/DX = 0.0 ! ! A100 A(52,51,152) 122.7413 -DE/DX = 0.0 ! ! A101 A(12,53,58) 94.3492 -DE/DX = 0.0 ! ! A102 A(12,53,69) 91.6433 -DE/DX = 0.0 ! ! A103 A(12,53,77) 84.2866 -DE/DX = 0.0 ! ! A104 A(12,53,85) 88.3957 -DE/DX = 0.0 ! ! A105 A(48,53,58) 96.2526 -DE/DX = 0.0 ! ! A106 A(48,53,69) 91.616 -DE/DX = 0.0 ! ! A107 A(48,53,77) 85.0843 -DE/DX = 0.0 ! ! A108 A(48,53,85) 88.0029 -DE/DX = 0.0 ! ! A109 A(58,53,69) 91.9251 -DE/DX = 0.0 ! ! A110 A(58,53,85) 89.9178 -DE/DX = 0.0 ! ! A111 A(69,53,77) 88.5116 -DE/DX = 0.0 ! ! A112 A(77,53,85) 89.6503 -DE/DX = 0.0 ! ! A113 A(59,54,89) 124.8363 -DE/DX = 0.0 ! ! A114 A(59,54,125) 118.135 -DE/DX = 0.0 ! ! A115 A(89,54,125) 117.0148 -DE/DX = 0.0 ! ! A116 A(62,55,70) 126.3909 -DE/DX = 0.0 ! ! A117 A(62,55,124) 116.3863 -DE/DX = 0.0 ! ! A118 A(70,55,124) 117.2217 -DE/DX = 0.0 ! ! A119 A(73,56,78) 126.3896 -DE/DX = 0.0 ! ! A120 A(73,56,123) 117.5752 -DE/DX = 0.0 ! ! A121 A(78,56,123) 116.0352 -DE/DX = 0.0 ! ! A122 A(81,57,86) 127.076 -DE/DX = 0.0 ! ! A123 A(81,57,122) 117.181 -DE/DX = 0.0 ! ! A124 A(86,57,122) 115.7387 -DE/DX = 0.0 ! ! A125 A(53,58,59) 128.2175 -DE/DX = 0.0 ! ! A126 A(53,58,62) 126.8066 -DE/DX = 0.0 ! ! A127 A(59,58,62) 104.976 -DE/DX = 0.0 ! ! A128 A(54,59,58) 125.2528 -DE/DX = 0.0 ! ! A129 A(54,59,60) 123.6983 -DE/DX = 0.0 ! ! A130 A(58,59,60) 111.0334 -DE/DX = 0.0 ! ! A131 A(59,60,61) 106.0966 -DE/DX = 0.0 ! ! A132 A(59,60,64) 125.0651 -DE/DX = 0.0 ! ! A133 A(61,60,64) 128.8294 -DE/DX = 0.0 ! ! A134 A(60,61,62) 106.852 -DE/DX = 0.0 ! ! A135 A(60,61,63) 127.8473 -DE/DX = 0.0 ! ! A136 A(62,61,63) 125.2971 -DE/DX = 0.0 ! ! A137 A(55,62,58) 125.0939 -DE/DX = 0.0 ! ! A138 A(55,62,61) 123.8646 -DE/DX = 0.0 ! ! A139 A(58,62,61) 111.0412 -DE/DX = 0.0 ! ! A140 A(61,63,105) 111.4846 -DE/DX = 0.0 ! ! A141 A(61,63,106) 111.2574 -DE/DX = 0.0 ! ! A142 A(61,63,107) 110.1733 -DE/DX = 0.0 ! ! A143 A(105,63,106) 107.0798 -DE/DX = 0.0 ! ! A144 A(105,63,107) 108.1535 -DE/DX = 0.0 ! ! A145 A(106,63,107) 108.563 -DE/DX = 0.0 ! ! A146 A(60,64,65) 114.3298 -DE/DX = 0.0 ! ! A147 A(60,64,120) 109.454 -DE/DX = 0.0 ! ! A148 A(60,64,121) 109.9122 -DE/DX = 0.0 ! ! A149 A(65,64,120) 107.1174 -DE/DX = 0.0 ! ! A150 A(65,64,121) 107.8043 -DE/DX = 0.0 ! ! A151 A(120,64,121) 108.0104 -DE/DX = 0.0 ! ! A152 A(64,65,66) 115.1769 -DE/DX = 0.0 ! ! A153 A(64,65,116) 108.2887 -DE/DX = 0.0 ! ! A154 A(64,65,117) 111.3654 -DE/DX = 0.0 ! ! A155 A(66,65,116) 107.2827 -DE/DX = 0.0 ! ! A156 A(66,65,117) 108.5205 -DE/DX = 0.0 ! ! A157 A(116,65,117) 105.71 -DE/DX = 0.0 ! ! A158 A(65,66,67) 115.5582 -DE/DX = 0.0 ! ! A159 A(65,66,68) 120.0189 -DE/DX = 0.0 ! ! A160 A(67,66,68) 124.3857 -DE/DX = 0.0 ! ! A161 A(53,69,70) 125.3022 -DE/DX = 0.0 ! ! A162 A(53,69,73) 128.5674 -DE/DX = 0.0 ! ! A163 A(70,69,73) 106.1253 -DE/DX = 0.0 ! ! A164 A(55,70,69) 124.4708 -DE/DX = 0.0 ! ! A165 A(55,70,71) 124.3267 -DE/DX = 0.0 ! ! A166 A(69,70,71) 111.2025 -DE/DX = 0.0 ! ! A167 A(70,71,72) 106.1416 -DE/DX = 0.0 ! ! A168 A(70,71,74) 124.6058 -DE/DX = 0.0 ! ! A169 A(72,71,74) 129.2526 -DE/DX = 0.0 ! ! A170 A(71,72,73) 106.2844 -DE/DX = 0.0 ! ! A171 A(71,72,75) 128.8688 -DE/DX = 0.0 ! ! A172 A(73,72,75) 124.8458 -DE/DX = 0.0 ! ! A173 A(56,73,69) 124.3815 -DE/DX = 0.0 ! ! A174 A(56,73,72) 125.3714 -DE/DX = 0.0 ! ! A175 A(69,73,72) 110.2455 -DE/DX = 0.0 ! ! A176 A(71,74,102) 111.2467 -DE/DX = 0.0 ! ! A177 A(71,74,103) 111.819 -DE/DX = 0.0 ! ! A178 A(71,74,104) 111.3096 -DE/DX = 0.0 ! ! A179 A(102,74,103) 106.8883 -DE/DX = 0.0 ! ! A180 A(102,74,104) 107.3121 -DE/DX = 0.0 ! ! A181 A(103,74,104) 108.0341 -DE/DX = 0.0 ! ! A182 A(24,75,72) 112.7271 -DE/DX = 0.0001 ! ! A183 A(24,75,76) 106.7038 -DE/DX = 0.0 ! ! A184 A(24,75,127) 105.0743 -DE/DX = 0.0 ! ! A185 A(72,75,76) 114.4611 -DE/DX = -0.0001 ! ! A186 A(72,75,127) 109.6881 -DE/DX = 0.0 ! ! A187 A(76,75,127) 107.6465 -DE/DX = 0.0 ! ! A188 A(75,76,113) 111.7999 -DE/DX = 0.0 ! ! A189 A(75,76,114) 109.0718 -DE/DX = 0.0 ! ! A190 A(75,76,115) 111.0548 -DE/DX = 0.0 ! ! A191 A(113,76,114) 107.8095 -DE/DX = 0.0 ! ! A192 A(113,76,115) 108.4715 -DE/DX = 0.0 ! ! A193 A(114,76,115) 108.5272 -DE/DX = 0.0 ! ! A194 A(53,77,78) 126.964 -DE/DX = 0.0 ! ! A195 A(53,77,81) 126.634 -DE/DX = 0.0 ! ! A196 A(78,77,81) 106.3961 -DE/DX = 0.0 ! ! A197 A(56,78,77) 125.174 -DE/DX = 0.0 ! ! A198 A(56,78,79) 123.9772 -DE/DX = 0.0 ! ! A199 A(77,78,79) 110.848 -DE/DX = 0.0 ! ! A200 A(78,79,80) 106.1593 -DE/DX = 0.0 ! ! A201 A(78,79,82) 124.112 -DE/DX = 0.0 ! ! A202 A(80,79,82) 129.7062 -DE/DX = 0.0 ! ! A203 A(79,80,81) 105.9867 -DE/DX = 0.0 ! ! A204 A(79,80,83) 129.5403 -DE/DX = 0.0 ! ! A205 A(81,80,83) 124.47 -DE/DX = 0.0 ! ! A206 A(57,81,77) 124.6665 -DE/DX = 0.0 ! ! A207 A(57,81,80) 124.7263 -DE/DX = 0.0 ! ! A208 A(77,81,80) 110.6009 -DE/DX = 0.0 ! ! A209 A(79,82,99) 110.7361 -DE/DX = 0.0 ! ! A210 A(79,82,100) 111.9412 -DE/DX = 0.0 ! ! A211 A(79,82,101) 111.418 -DE/DX = 0.0 ! ! A212 A(99,82,100) 107.1571 -DE/DX = 0.0 ! ! A213 A(99,82,101) 107.7288 -DE/DX = 0.0 ! ! A214 A(100,82,101) 107.6492 -DE/DX = 0.0 ! ! A215 A(34,83,80) 113.6682 -DE/DX = 0.0 ! ! A216 A(34,83,84) 106.6087 -DE/DX = 0.0 ! ! A217 A(34,83,126) 104.9604 -DE/DX = 0.0 ! ! A218 A(80,83,84) 114.624 -DE/DX = 0.0 ! ! A219 A(80,83,126) 109.0631 -DE/DX = 0.0 ! ! A220 A(84,83,126) 107.3077 -DE/DX = 0.0 ! ! A221 A(83,84,110) 111.755 -DE/DX = 0.0 ! ! A222 A(83,84,111) 110.163 -DE/DX = 0.0 ! ! A223 A(83,84,112) 110.5188 -DE/DX = 0.0 ! ! A224 A(110,84,111) 107.9792 -DE/DX = 0.0 ! ! A225 A(110,84,112) 108.1106 -DE/DX = 0.0 ! ! A226 A(111,84,112) 108.1994 -DE/DX = 0.0 ! ! A227 A(53,85,86) 126.6668 -DE/DX = 0.0 ! ! A228 A(53,85,89) 127.3462 -DE/DX = 0.0 ! ! A229 A(86,85,89) 105.9864 -DE/DX = 0.0 ! ! A230 A(57,86,85) 125.2923 -DE/DX = 0.0 ! ! A231 A(57,86,87) 124.4117 -DE/DX = 0.0 ! ! A232 A(85,86,87) 110.2821 -DE/DX = 0.0 ! ! A233 A(86,87,88) 106.692 -DE/DX = 0.0 ! ! A234 A(86,87,90) 124.8343 -DE/DX = 0.0 ! ! A235 A(88,87,90) 128.4736 -DE/DX = 0.0 ! ! A236 A(87,88,89) 105.7641 -DE/DX = 0.0 ! ! A237 A(87,88,91) 130.3798 -DE/DX = 0.0001 ! ! A238 A(89,88,91) 123.8473 -DE/DX = -0.0001 ! ! A239 A(54,89,85) 124.418 -DE/DX = 0.0 ! ! A240 A(54,89,88) 124.3048 -DE/DX = 0.0 ! ! A241 A(85,89,88) 111.2731 -DE/DX = 0.0 ! ! A242 A(87,90,96) 111.7691 -DE/DX = 0.0 ! ! A243 A(87,90,97) 112.0345 -DE/DX = 0.0 ! ! A244 A(87,90,98) 110.8577 -DE/DX = 0.0 ! ! A245 A(96,90,97) 107.0153 -DE/DX = 0.0 ! ! A246 A(96,90,98) 107.3796 -DE/DX = 0.0 ! ! A247 A(97,90,98) 107.5381 -DE/DX = 0.0 ! ! A248 A(88,91,92) 113.9974 -DE/DX = 0.0 ! ! A249 A(88,91,118) 109.4079 -DE/DX = 0.0 ! ! A250 A(88,91,119) 109.4094 -DE/DX = 0.0 ! ! A251 A(92,91,118) 109.8253 -DE/DX = 0.0 ! ! A252 A(92,91,119) 106.7147 -DE/DX = 0.0 ! ! A253 A(118,91,119) 107.2455 -DE/DX = 0.0 ! ! A254 A(91,92,93) 113.0541 -DE/DX = 0.0 ! ! A255 A(91,92,108) 110.1872 -DE/DX = 0.0 ! ! A256 A(91,92,109) 111.4225 -DE/DX = 0.0 ! ! A257 A(93,92,108) 105.5262 -DE/DX = 0.0 ! ! A258 A(93,92,109) 109.6856 -DE/DX = 0.0 ! ! A259 A(108,92,109) 106.6079 -DE/DX = 0.0 ! ! A260 A(92,93,94) 115.5942 -DE/DX = -0.0001 ! ! A261 A(92,93,95) 114.3399 -DE/DX = 0.0 ! ! A262 A(94,93,95) 130.0302 -DE/DX = 0.0001 ! ! A263 A(1,128,129) 122.9636 -DE/DX = 0.0 ! ! A264 A(1,128,130) 114.5498 -DE/DX = 0.0 ! ! A265 A(129,128,130) 122.4823 -DE/DX = 0.0 ! ! A266 A(128,130,131) 112.3459 -DE/DX = 0.0 ! ! A267 A(128,130,132) 108.8669 -DE/DX = 0.0 ! ! A268 A(128,130,133) 109.3354 -DE/DX = 0.0 ! ! A269 A(131,130,132) 107.4146 -DE/DX = 0.0 ! ! A270 A(131,130,133) 110.0297 -DE/DX = 0.0 ! ! A271 A(132,130,133) 108.7649 -DE/DX = 0.0 ! ! A272 A(15,134,135) 118.3936 -DE/DX = 0.0 ! ! A273 A(15,134,136) 117.4418 -DE/DX = 0.0 ! ! A274 A(135,134,136) 119.3782 -DE/DX = 0.0 ! ! A275 A(17,137,138) 122.6406 -DE/DX = 0.0 ! ! A276 A(17,137,139) 115.1297 -DE/DX = 0.0 ! ! A277 A(138,137,139) 122.2294 -DE/DX = 0.0 ! ! A278 A(137,139,140) 108.78 -DE/DX = 0.0 ! ! A279 A(137,139,141) 113.0316 -DE/DX = 0.0 ! ! A280 A(137,139,142) 109.1592 -DE/DX = 0.0 ! ! A281 A(140,139,141) 109.5288 -DE/DX = 0.0 ! ! A282 A(140,139,142) 107.8001 -DE/DX = 0.0 ! ! A283 A(141,139,142) 108.4098 -DE/DX = 0.0 ! ! A284 A(25,143,144) 121.5821 -DE/DX = 0.0 ! ! A285 A(25,143,145) 119.357 -DE/DX = 0.0 ! ! A286 A(144,143,145) 119.0305 -DE/DX = 0.0 ! ! A287 A(27,146,147) 121.7174 -DE/DX = 0.0 ! ! A288 A(27,146,148) 115.3361 -DE/DX = 0.0 ! ! A289 A(147,146,148) 122.937 -DE/DX = 0.0 ! ! A290 A(146,148,149) 110.5518 -DE/DX = 0.0 ! ! A291 A(146,148,150) 112.2923 -DE/DX = 0.0 ! ! A292 A(146,148,151) 108.5088 -DE/DX = 0.0 ! ! A293 A(149,148,150) 107.7335 -DE/DX = 0.0 ! ! A294 A(149,148,151) 108.2695 -DE/DX = 0.0 ! ! A295 A(150,148,151) 109.4052 -DE/DX = 0.0 ! ! A296 A(51,152,153) 116.1511 -DE/DX = 0.0 ! ! A297 A(51,152,154) 115.8476 -DE/DX = 0.0 ! ! A298 A(153,152,154) 117.3832 -DE/DX = 0.0 ! ! A299 L(12,53,48,58,-1) 190.6018 -DE/DX = 0.0 ! ! A300 L(58,53,77,12,-1) 178.6357 -DE/DX = 0.0 ! ! A301 L(69,53,85,12,-1) 180.039 -DE/DX = 0.0 ! ! A302 L(12,53,48,58,-2) 183.6333 -DE/DX = 0.0 ! ! A303 L(58,53,77,12,-2) 179.6044 -DE/DX = 0.0 ! ! A304 L(69,53,85,12,-2) 181.852 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -115.2771 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 3.9827 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) 127.0216 -DE/DX = 0.0 ! ! D4 D(128,1,3,4) 27.0009 -DE/DX = 0.0 ! ! D5 D(128,1,3,5) 146.2608 -DE/DX = 0.0 ! ! D6 D(128,1,3,15) -90.7003 -DE/DX = 0.0 ! ! D7 D(2,1,128,129) 160.9395 -DE/DX = 0.0 ! ! D8 D(2,1,128,130) -18.3198 -DE/DX = 0.0 ! ! D9 D(3,1,128,129) 19.6368 -DE/DX = 0.0 ! ! D10 D(3,1,128,130) -159.6225 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 72.6951 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -171.514 -DE/DX = 0.0 ! ! D13 D(1,3,5,8) -48.3869 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -168.1672 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) -52.3763 -DE/DX = 0.0 ! ! D16 D(4,3,5,8) 70.7508 -DE/DX = 0.0 ! ! D17 D(15,3,5,6) -52.9152 -DE/DX = 0.0 ! ! D18 D(15,3,5,7) 62.8757 -DE/DX = 0.0 ! ! D19 D(15,3,5,8) -173.9972 -DE/DX = 0.0 ! ! D20 D(1,3,15,16) 166.076 -DE/DX = 0.0 ! ! D21 D(1,3,15,134) -17.8214 -DE/DX = 0.0 ! ! D22 D(4,3,15,16) 46.5776 -DE/DX = 0.0 ! ! D23 D(4,3,15,134) -137.3198 -DE/DX = 0.0 ! ! D24 D(5,3,15,16) -70.7939 -DE/DX = 0.0 ! ! D25 D(5,3,15,134) 105.3088 -DE/DX = 0.0 ! ! D26 D(3,5,8,9) 73.8531 -DE/DX = 0.0 ! ! D27 D(3,5,8,13) -99.3149 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) -46.4779 -DE/DX = 0.0 ! ! D29 D(6,5,8,13) 140.3541 -DE/DX = 0.0 ! ! D30 D(7,5,8,9) -165.7054 -DE/DX = 0.0 ! ! D31 D(7,5,8,13) 21.1266 -DE/DX = 0.0 ! ! D32 D(5,8,9,10) -174.1126 -DE/DX = 0.0 ! ! D33 D(13,8,9,10) 0.4185 -DE/DX = 0.0 ! ! D34 D(5,8,13,12) 173.511 -DE/DX = 0.0 ! ! D35 D(5,8,13,14) -6.1278 -DE/DX = 0.0 ! ! D36 D(9,8,13,12) -0.2135 -DE/DX = 0.0 ! ! D37 D(9,8,13,14) -179.8523 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) -178.7576 -DE/DX = 0.0 ! ! D39 D(8,9,10,12) -0.4932 -DE/DX = 0.0 ! ! D40 D(9,10,12,13) 0.3694 -DE/DX = 0.0 ! ! D41 D(9,10,12,53) 168.4179 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) 178.6623 -DE/DX = 0.0 ! ! D43 D(11,10,12,53) -13.2892 -DE/DX = 0.0 ! ! D44 D(10,12,13,8) -0.0777 -DE/DX = 0.0 ! ! D45 D(10,12,13,14) 179.5961 -DE/DX = 0.0 ! ! D46 D(53,12,13,8) -168.117 -DE/DX = 0.0 ! ! D47 D(53,12,13,14) 11.5568 -DE/DX = 0.0 ! ! D48 D(10,12,53,58) 70.525 -DE/DX = 0.0 ! ! D49 D(10,12,53,69) 162.5815 -DE/DX = 0.0 ! ! D50 D(10,12,53,77) -109.0794 -DE/DX = 0.0 ! ! D51 D(10,12,53,85) -19.2705 -DE/DX = 0.0 ! ! D52 D(13,12,53,58) -124.0894 -DE/DX = 0.0 ! ! D53 D(13,12,53,69) -32.0328 -DE/DX = 0.0 ! ! D54 D(13,12,53,77) 56.3062 -DE/DX = 0.0 ! ! D55 D(13,12,53,85) 146.1152 -DE/DX = 0.0 ! ! D56 D(3,15,134,135) 16.3281 -DE/DX = 0.0 ! ! D57 D(3,15,134,136) 171.7036 -DE/DX = 0.0 ! ! D58 D(16,15,134,135) -167.6403 -DE/DX = 0.0 ! ! D59 D(16,15,134,136) -12.2648 -DE/DX = 0.0 ! ! D60 D(18,17,19,20) -99.2011 -DE/DX = 0.0 ! ! D61 D(18,17,19,21) 22.278 -DE/DX = 0.0 ! ! D62 D(18,17,19,25) 142.5779 -DE/DX = 0.0 ! ! D63 D(137,17,19,20) 47.8106 -DE/DX = 0.0 ! ! D64 D(137,17,19,21) 169.2896 -DE/DX = 0.0 ! ! D65 D(137,17,19,25) -70.4104 -DE/DX = 0.0 ! ! D66 D(18,17,137,138) 160.9414 -DE/DX = 0.0 ! ! D67 D(18,17,137,139) -19.2568 -DE/DX = 0.0 ! ! D68 D(19,17,137,138) 14.407 -DE/DX = 0.0 ! ! D69 D(19,17,137,139) -165.7911 -DE/DX = 0.0 ! ! D70 D(17,19,21,22) 56.8911 -DE/DX = 0.0 ! ! D71 D(17,19,21,23) 174.5629 -DE/DX = 0.0 ! ! D72 D(17,19,21,24) -63.6384 -DE/DX = 0.0 ! ! D73 D(20,19,21,22) 178.4995 -DE/DX = 0.0 ! ! D74 D(20,19,21,23) -63.8287 -DE/DX = 0.0 ! ! D75 D(20,19,21,24) 57.97 -DE/DX = 0.0 ! ! D76 D(25,19,21,22) -66.8468 -DE/DX = 0.0 ! ! D77 D(25,19,21,23) 50.825 -DE/DX = 0.0 ! ! D78 D(25,19,21,24) 172.6237 -DE/DX = 0.0 ! ! D79 D(17,19,25,26) 149.3961 -DE/DX = 0.0 ! ! D80 D(17,19,25,143) -35.8352 -DE/DX = 0.0 ! ! D81 D(20,19,25,26) 28.3304 -DE/DX = 0.0 ! ! D82 D(20,19,25,143) -156.9009 -DE/DX = 0.0 ! ! D83 D(21,19,25,26) -89.4495 -DE/DX = 0.0 ! ! D84 D(21,19,25,143) 85.3192 -DE/DX = 0.0 ! ! D85 D(19,21,24,75) -92.7241 -DE/DX = 0.0 ! ! D86 D(22,21,24,75) 145.377 -DE/DX = 0.0 ! ! D87 D(23,21,24,75) 30.0784 -DE/DX = 0.0 ! ! D88 D(21,24,75,72) -58.111 -DE/DX = -0.0001 ! ! D89 D(21,24,75,76) 175.4187 -DE/DX = 0.0 ! ! D90 D(21,24,75,127) 61.3016 -DE/DX = 0.0 ! ! D91 D(19,25,143,144) -170.1407 -DE/DX = 0.0 ! ! D92 D(19,25,143,145) 7.8341 -DE/DX = 0.0 ! ! D93 D(26,25,143,144) 4.2582 -DE/DX = 0.0 ! ! D94 D(26,25,143,145) -177.7669 -DE/DX = 0.0 ! ! D95 D(28,27,29,30) -119.9223 -DE/DX = 0.0 ! ! D96 D(28,27,29,31) 2.3911 -DE/DX = 0.0 ! ! D97 D(28,27,29,35) 123.4141 -DE/DX = 0.0 ! ! D98 D(146,27,29,30) 45.3918 -DE/DX = 0.0 ! ! D99 D(146,27,29,31) 167.7052 -DE/DX = 0.0 ! ! D100 D(146,27,29,35) -71.2718 -DE/DX = 0.0 ! ! D101 D(28,27,146,147) 172.7628 -DE/DX = 0.0 ! ! D102 D(28,27,146,148) -8.3239 -DE/DX = 0.0 ! ! D103 D(29,27,146,147) 7.7239 -DE/DX = 0.0 ! ! D104 D(29,27,146,148) -173.3628 -DE/DX = 0.0 ! ! D105 D(27,29,31,32) 64.4595 -DE/DX = 0.0 ! ! D106 D(27,29,31,33) -177.5262 -DE/DX = 0.0 ! ! D107 D(27,29,31,34) -55.218 -DE/DX = 0.0 ! ! D108 D(30,29,31,32) -173.8225 -DE/DX = 0.0 ! ! D109 D(30,29,31,33) -55.8081 -DE/DX = 0.0 ! ! D110 D(30,29,31,34) 66.5001 -DE/DX = 0.0 ! ! D111 D(35,29,31,32) -59.6423 -DE/DX = 0.0 ! ! D112 D(35,29,31,33) 58.3721 -DE/DX = 0.0 ! ! D113 D(35,29,31,34) -179.3197 -DE/DX = 0.0 ! ! D114 D(27,29,35,36) 147.1953 -DE/DX = 0.0 ! ! D115 D(27,29,35,37) -36.4627 -DE/DX = 0.0 ! ! D116 D(30,29,35,36) 27.8865 -DE/DX = 0.0 ! ! D117 D(30,29,35,37) -155.7715 -DE/DX = 0.0 ! ! D118 D(31,29,35,36) -89.9377 -DE/DX = 0.0 ! ! D119 D(31,29,35,37) 86.4043 -DE/DX = 0.0 ! ! D120 D(29,31,34,83) 151.2833 -DE/DX = 0.0 ! ! D121 D(32,31,34,83) 30.4766 -DE/DX = 0.0 ! ! D122 D(33,31,34,83) -87.6943 -DE/DX = 0.0 ! ! D123 D(31,34,83,80) -45.4369 -DE/DX = 0.0 ! ! D124 D(31,34,83,84) -172.6996 -DE/DX = 0.0 ! ! D125 D(31,34,83,126) 73.6565 -DE/DX = 0.0 ! ! D126 D(29,35,37,38) 13.9601 -DE/DX = 0.0 ! ! D127 D(29,35,37,39) -178.2361 -DE/DX = 0.0 ! ! D128 D(36,35,37,38) -169.8565 -DE/DX = 0.0 ! ! D129 D(36,35,37,39) -2.0528 -DE/DX = 0.0 ! ! D130 D(35,37,39,40) 35.5697 -DE/DX = 0.0 ! ! D131 D(35,37,39,41) 155.0889 -DE/DX = 0.0 ! ! D132 D(35,37,39,51) -81.1481 -DE/DX = 0.0 ! ! D133 D(38,37,39,40) -156.2605 -DE/DX = 0.0 ! ! D134 D(38,37,39,41) -36.7413 -DE/DX = 0.0 ! ! D135 D(38,37,39,51) 87.0217 -DE/DX = 0.0 ! ! D136 D(37,39,41,42) 61.7664 -DE/DX = 0.0 ! ! D137 D(37,39,41,43) 176.9227 -DE/DX = 0.0 ! ! D138 D(37,39,41,44) -62.0005 -DE/DX = 0.0 ! ! D139 D(40,39,41,42) -179.947 -DE/DX = 0.0 ! ! D140 D(40,39,41,43) -64.7907 -DE/DX = 0.0 ! ! D141 D(40,39,41,44) 56.286 -DE/DX = 0.0 ! ! D142 D(51,39,41,42) -58.7104 -DE/DX = 0.0 ! ! D143 D(51,39,41,43) 56.4459 -DE/DX = 0.0 ! ! D144 D(51,39,41,44) 177.5227 -DE/DX = 0.0 ! ! D145 D(37,39,51,52) -94.0386 -DE/DX = 0.0 ! ! D146 D(37,39,51,152) 84.4061 -DE/DX = 0.0 ! ! D147 D(40,39,51,52) 150.8061 -DE/DX = 0.0 ! ! D148 D(40,39,51,152) -30.7492 -DE/DX = 0.0 ! ! D149 D(41,39,51,52) 29.7007 -DE/DX = 0.0 ! ! D150 D(41,39,51,152) -151.8546 -DE/DX = 0.0 ! ! D151 D(39,41,44,45) -72.676 -DE/DX = 0.0 ! ! D152 D(39,41,44,49) 109.2374 -DE/DX = 0.0 ! ! D153 D(42,41,44,45) 163.9011 -DE/DX = 0.0 ! ! D154 D(42,41,44,49) -14.1855 -DE/DX = 0.0 ! ! D155 D(43,41,44,45) 46.6881 -DE/DX = 0.0 ! ! D156 D(43,41,44,49) -131.3985 -DE/DX = 0.0 ! ! D157 D(41,44,45,46) -178.8502 -DE/DX = 0.0 ! ! D158 D(49,44,45,46) -0.4395 -DE/DX = 0.0 ! ! D159 D(41,44,49,48) 177.9726 -DE/DX = 0.0 ! ! D160 D(41,44,49,50) -3.0089 -DE/DX = 0.0 ! ! D161 D(45,44,49,48) -0.3035 -DE/DX = 0.0 ! ! D162 D(45,44,49,50) 178.715 -DE/DX = 0.0 ! ! D163 D(44,45,46,47) 178.2953 -DE/DX = 0.0 ! ! D164 D(44,45,46,48) 1.0597 -DE/DX = 0.0 ! ! D165 D(45,46,48,49) -1.251 -DE/DX = 0.0 ! ! D166 D(45,46,48,53) -177.939 -DE/DX = 0.0 ! ! D167 D(47,46,48,49) -178.5573 -DE/DX = 0.0 ! ! D168 D(47,46,48,53) 4.7547 -DE/DX = 0.0 ! ! D169 D(46,48,49,44) 0.8778 -DE/DX = 0.0 ! ! D170 D(46,48,49,50) -178.2258 -DE/DX = 0.0 ! ! D171 D(53,48,49,44) 177.5484 -DE/DX = 0.0 ! ! D172 D(53,48,49,50) -1.5552 -DE/DX = 0.0 ! ! D173 D(46,48,53,58) -59.5623 -DE/DX = 0.0 ! ! D174 D(46,48,53,69) -151.6769 -DE/DX = 0.0 ! ! D175 D(46,48,53,77) 119.9566 -DE/DX = 0.0 ! ! D176 D(46,48,53,85) 30.136 -DE/DX = 0.0 ! ! D177 D(49,48,53,58) 124.5321 -DE/DX = 0.0 ! ! D178 D(49,48,53,69) 32.4175 -DE/DX = 0.0 ! ! D179 D(49,48,53,77) -55.949 -DE/DX = 0.0 ! ! D180 D(49,48,53,85) -145.7696 -DE/DX = 0.0 ! ! D181 D(39,51,152,153) -19.4408 -DE/DX = 0.0 ! ! D182 D(39,51,152,154) -163.2653 -DE/DX = 0.0 ! ! D183 D(52,51,152,153) 159.0198 -DE/DX = 0.0 ! ! D184 D(52,51,152,154) 15.1953 -DE/DX = 0.0 ! ! D185 D(12,53,58,59) -87.5269 -DE/DX = 0.0 ! ! D186 D(12,53,58,62) 92.4953 -DE/DX = 0.0 ! ! D187 D(48,53,58,59) 88.8398 -DE/DX = 0.0 ! ! D188 D(48,53,58,62) -91.138 -DE/DX = 0.0 ! ! D189 D(69,53,58,59) -179.3225 -DE/DX = 0.0 ! ! D190 D(69,53,58,62) 0.6997 -DE/DX = 0.0 ! ! D191 D(85,53,58,59) 0.8579 -DE/DX = 0.0 ! ! D192 D(85,53,58,62) -179.1199 -DE/DX = 0.0 ! ! D193 D(59,58,77,78) -179.1972 -DE/DX = 0.0 ! ! D194 D(59,58,77,81) 0.8259 -DE/DX = 0.0 ! ! D195 D(62,58,77,78) -0.2418 -DE/DX = 0.0 ! ! D196 D(62,58,77,81) 179.7813 -DE/DX = 0.0 ! ! D197 D(12,53,69,70) -95.5051 -DE/DX = 0.0 ! ! D198 D(12,53,69,73) 85.4319 -DE/DX = 0.0 ! ! D199 D(48,53,69,70) 95.2171 -DE/DX = 0.0 ! ! D200 D(48,53,69,73) -83.8459 -DE/DX = 0.0 ! ! D201 D(58,53,69,70) -1.0962 -DE/DX = 0.0 ! ! D202 D(58,53,69,73) 179.8407 -DE/DX = 0.0 ! ! D203 D(77,53,69,70) -179.7444 -DE/DX = 0.0 ! ! D204 D(77,53,69,73) 1.1926 -DE/DX = 0.0 ! ! D205 D(70,69,85,86) 179.1839 -DE/DX = 0.0 ! ! D206 D(70,69,85,89) -1.0131 -DE/DX = 0.0 ! ! D207 D(73,69,85,86) 0.2714 -DE/DX = 0.0 ! ! D208 D(73,69,85,89) -179.9255 -DE/DX = 0.0 ! ! D209 D(12,53,77,78) -92.6716 -DE/DX = 0.0 ! ! D210 D(12,53,77,81) 88.3275 -DE/DX = 0.0 ! ! D211 D(48,53,77,78) 90.8801 -DE/DX = 0.0 ! ! D212 D(48,53,77,81) -88.1208 -DE/DX = 0.0 ! ! D213 D(69,53,77,78) -0.8705 -DE/DX = 0.0 ! ! D214 D(69,53,77,81) -179.8714 -DE/DX = 0.0 ! ! D215 D(85,53,77,78) 178.9057 -DE/DX = 0.0 ! ! D216 D(85,53,77,81) -0.0952 -DE/DX = 0.0 ! ! D217 D(12,53,85,86) -85.2147 -DE/DX = 0.0 ! ! D218 D(12,53,85,89) 94.4462 -DE/DX = 0.0 ! ! D219 D(48,53,85,86) 84.1727 -DE/DX = 0.0 ! ! D220 D(48,53,85,89) -96.1663 -DE/DX = 0.0 ! ! D221 D(58,53,85,86) -179.5679 -DE/DX = 0.0 ! ! D222 D(58,53,85,89) 0.093 -DE/DX = 0.0 ! ! D223 D(77,53,85,86) -0.9207 -DE/DX = 0.0 ! ! D224 D(77,53,85,89) 178.7403 -DE/DX = 0.0 ! ! D225 D(89,54,59,58) 0.4732 -DE/DX = 0.0 ! ! D226 D(89,54,59,60) 178.9097 -DE/DX = 0.0 ! ! D227 D(125,54,59,58) -178.1322 -DE/DX = 0.0 ! ! D228 D(125,54,59,60) 0.3042 -DE/DX = 0.0 ! ! D229 D(59,54,89,85) 0.5673 -DE/DX = 0.0 ! ! D230 D(59,54,89,88) 179.7628 -DE/DX = 0.0 ! ! D231 D(125,54,89,85) 179.1869 -DE/DX = 0.0 ! ! D232 D(125,54,89,88) -1.6175 -DE/DX = 0.0 ! ! D233 D(70,55,62,58) -0.5771 -DE/DX = 0.0 ! ! D234 D(70,55,62,61) 179.6603 -DE/DX = 0.0 ! ! D235 D(124,55,62,58) 179.8271 -DE/DX = 0.0 ! ! D236 D(124,55,62,61) 0.0645 -DE/DX = 0.0 ! ! D237 D(62,55,70,69) 0.1076 -DE/DX = 0.0 ! ! D238 D(62,55,70,71) -179.8718 -DE/DX = 0.0 ! ! D239 D(124,55,70,69) 179.7004 -DE/DX = 0.0 ! ! D240 D(124,55,70,71) -0.279 -DE/DX = 0.0 ! ! D241 D(78,56,73,69) 0.3621 -DE/DX = 0.0 ! ! D242 D(78,56,73,72) 179.8639 -DE/DX = 0.0 ! ! D243 D(123,56,73,69) -179.7337 -DE/DX = 0.0 ! ! D244 D(123,56,73,72) -0.2319 -DE/DX = 0.0 ! ! D245 D(73,56,78,77) -0.0323 -DE/DX = 0.0 ! ! D246 D(73,56,78,79) 179.6137 -DE/DX = 0.0 ! ! D247 D(123,56,78,77) -179.9378 -DE/DX = 0.0 ! ! D248 D(123,56,78,79) -0.2918 -DE/DX = 0.0 ! ! D249 D(86,57,81,77) -0.2601 -DE/DX = 0.0 ! ! D250 D(86,57,81,80) -179.2557 -DE/DX = 0.0 ! ! D251 D(122,57,81,77) 178.9468 -DE/DX = 0.0 ! ! D252 D(122,57,81,80) -0.0487 -DE/DX = 0.0 ! ! D253 D(81,57,86,85) -0.8998 -DE/DX = 0.0 ! ! D254 D(81,57,86,87) -179.4067 -DE/DX = 0.0 ! ! D255 D(122,57,86,85) 179.8834 -DE/DX = 0.0 ! ! D256 D(122,57,86,87) 1.3765 -DE/DX = 0.0 ! ! D257 D(53,58,59,54) -1.2652 -DE/DX = 0.0 ! ! D258 D(53,58,59,60) -179.8716 -DE/DX = 0.0 ! ! D259 D(62,58,59,54) 178.7164 -DE/DX = 0.0 ! ! D260 D(62,58,59,60) 0.11 -DE/DX = 0.0 ! ! D261 D(53,58,62,55) -0.0533 -DE/DX = 0.0 ! ! D262 D(53,58,62,61) 179.7355 -DE/DX = 0.0 ! ! D263 D(59,58,62,55) 179.9647 -DE/DX = 0.0 ! ! D264 D(59,58,62,61) -0.2465 -DE/DX = 0.0 ! ! D265 D(54,59,60,61) -178.561 -DE/DX = 0.0 ! ! D266 D(54,59,60,64) 2.4399 -DE/DX = 0.0 ! ! D267 D(58,59,60,61) 0.0711 -DE/DX = 0.0 ! ! D268 D(58,59,60,64) -178.928 -DE/DX = 0.0 ! ! D269 D(59,60,61,62) -0.2132 -DE/DX = 0.0 ! ! D270 D(59,60,61,63) 179.1252 -DE/DX = 0.0 ! ! D271 D(64,60,61,62) 178.7352 -DE/DX = 0.0 ! ! D272 D(64,60,61,63) -1.9264 -DE/DX = 0.0 ! ! D273 D(59,60,64,65) 88.7029 -DE/DX = 0.0 ! ! D274 D(59,60,64,120) -151.1461 -DE/DX = 0.0 ! ! D275 D(59,60,64,121) -32.6756 -DE/DX = 0.0 ! ! D276 D(61,60,64,65) -90.0627 -DE/DX = 0.0 ! ! D277 D(61,60,64,120) 30.0883 -DE/DX = 0.0 ! ! D278 D(61,60,64,121) 148.5588 -DE/DX = 0.0 ! ! D279 D(60,61,62,55) -179.9092 -DE/DX = 0.0 ! ! D280 D(60,61,62,58) 0.2989 -DE/DX = 0.0 ! ! D281 D(63,61,62,55) 0.7309 -DE/DX = 0.0 ! ! D282 D(63,61,62,58) -179.061 -DE/DX = 0.0 ! ! D283 D(60,61,63,105) 142.0578 -DE/DX = 0.0 ! ! D284 D(60,61,63,106) -98.4832 -DE/DX = 0.0 ! ! D285 D(60,61,63,107) 21.9704 -DE/DX = 0.0 ! ! D286 D(62,61,63,105) -38.718 -DE/DX = 0.0 ! ! D287 D(62,61,63,106) 80.741 -DE/DX = 0.0 ! ! D288 D(62,61,63,107) -158.8054 -DE/DX = 0.0 ! ! D289 D(60,64,65,66) 92.161 -DE/DX = 0.0 ! ! D290 D(60,64,65,116) -147.7664 -DE/DX = 0.0 ! ! D291 D(60,64,65,117) -31.9487 -DE/DX = 0.0 ! ! D292 D(120,64,65,66) -29.2854 -DE/DX = 0.0 ! ! D293 D(120,64,65,116) 90.7872 -DE/DX = 0.0 ! ! D294 D(120,64,65,117) -153.3951 -DE/DX = 0.0 ! ! D295 D(121,64,65,66) -145.3062 -DE/DX = 0.0 ! ! D296 D(121,64,65,116) -25.2337 -DE/DX = 0.0 ! ! D297 D(121,64,65,117) 90.584 -DE/DX = 0.0 ! ! D298 D(64,65,66,67) -172.3416 -DE/DX = 0.0 ! ! D299 D(64,65,66,68) 9.7792 -DE/DX = 0.0 ! ! D300 D(116,65,66,67) 67.0346 -DE/DX = 0.0 ! ! D301 D(116,65,66,68) -110.8446 -DE/DX = 0.0 ! ! D302 D(117,65,66,67) -46.7493 -DE/DX = 0.0 ! ! D303 D(117,65,66,68) 135.3716 -DE/DX = 0.0 ! ! D304 D(53,69,70,55) 0.8893 -DE/DX = 0.0 ! ! D305 D(53,69,70,71) -179.129 -DE/DX = 0.0 ! ! D306 D(73,69,70,55) -179.8733 -DE/DX = 0.0 ! ! D307 D(73,69,70,71) 0.1085 -DE/DX = 0.0 ! ! D308 D(53,69,73,56) -1.1663 -DE/DX = 0.0 ! ! D309 D(53,69,73,72) 179.2668 -DE/DX = 0.0 ! ! D310 D(70,69,73,56) 179.6297 -DE/DX = 0.0 ! ! D311 D(70,69,73,72) 0.0627 -DE/DX = 0.0 ! ! D312 D(55,70,71,72) 179.738 -DE/DX = 0.0 ! ! D313 D(55,70,71,74) -0.1895 -DE/DX = 0.0 ! ! D314 D(69,70,71,72) -0.2438 -DE/DX = 0.0 ! ! D315 D(69,70,71,74) 179.8287 -DE/DX = 0.0 ! ! D316 D(70,71,72,73) 0.2645 -DE/DX = 0.0 ! ! D317 D(70,71,72,75) -179.3732 -DE/DX = 0.0 ! ! D318 D(74,71,72,73) -179.8125 -DE/DX = 0.0 ! ! D319 D(74,71,72,75) 0.5497 -DE/DX = 0.0 ! ! D320 D(70,71,74,102) -37.2545 -DE/DX = 0.0 ! ! D321 D(70,71,74,103) 82.1787 -DE/DX = 0.0 ! ! D322 D(70,71,74,104) -156.883 -DE/DX = 0.0 ! ! D323 D(72,71,74,102) 142.8355 -DE/DX = 0.0 ! ! D324 D(72,71,74,103) -97.7314 -DE/DX = 0.0 ! ! D325 D(72,71,74,104) 23.2069 -DE/DX = 0.0 ! ! D326 D(71,72,73,56) -179.7761 -DE/DX = 0.0 ! ! D327 D(71,72,73,69) -0.2143 -DE/DX = 0.0 ! ! D328 D(75,72,73,56) -0.1197 -DE/DX = 0.0 ! ! D329 D(75,72,73,69) 179.442 -DE/DX = 0.0 ! ! D330 D(71,72,75,24) -63.7993 -DE/DX = 0.0 ! ! D331 D(71,72,75,76) 58.4018 -DE/DX = 0.0 ! ! D332 D(71,72,75,127) 179.4988 -DE/DX = 0.0 ! ! D333 D(73,72,75,24) 116.6244 -DE/DX = 0.0 ! ! D334 D(73,72,75,76) -121.1745 -DE/DX = 0.0 ! ! D335 D(73,72,75,127) -0.0776 -DE/DX = 0.0 ! ! D336 D(24,75,76,113) 63.8956 -DE/DX = 0.0 ! ! D337 D(24,75,76,114) -176.9724 -DE/DX = 0.0 ! ! D338 D(24,75,76,115) -57.4112 -DE/DX = 0.0 ! ! D339 D(72,75,76,113) -61.5303 -DE/DX = 0.0 ! ! D340 D(72,75,76,114) 57.6016 -DE/DX = 0.0 ! ! D341 D(72,75,76,115) 177.1629 -DE/DX = 0.0 ! ! D342 D(127,75,76,113) 176.254 -DE/DX = 0.0 ! ! D343 D(127,75,76,114) -64.6141 -DE/DX = 0.0 ! ! D344 D(127,75,76,115) 54.9472 -DE/DX = 0.0 ! ! D345 D(53,77,78,56) 0.5063 -DE/DX = 0.0 ! ! D346 D(53,77,78,79) -179.1796 -DE/DX = 0.0 ! ! D347 D(81,77,78,56) 179.6706 -DE/DX = 0.0 ! ! D348 D(81,77,78,79) -0.0153 -DE/DX = 0.0 ! ! D349 D(53,77,81,57) 0.6395 -DE/DX = 0.0 ! ! D350 D(53,77,81,80) 179.7576 -DE/DX = 0.0 ! ! D351 D(78,77,81,57) -178.5283 -DE/DX = 0.0 ! ! D352 D(78,77,81,80) 0.5898 -DE/DX = 0.0 ! ! D353 D(56,78,79,80) 179.7257 -DE/DX = 0.0 ! ! D354 D(56,78,79,82) -1.8562 -DE/DX = 0.0 ! ! D355 D(77,78,79,80) -0.584 -DE/DX = 0.0 ! ! D356 D(77,78,79,82) 177.8342 -DE/DX = 0.0 ! ! D357 D(78,79,80,81) 0.888 -DE/DX = 0.0 ! ! D358 D(78,79,80,83) -179.7339 -DE/DX = 0.0 ! ! D359 D(82,79,80,81) -177.4096 -DE/DX = 0.0 ! ! D360 D(82,79,80,83) 1.9686 -DE/DX = 0.0 ! ! D361 D(78,79,82,99) -48.6467 -DE/DX = 0.0 ! ! D362 D(78,79,82,100) 70.8625 -DE/DX = 0.0 ! ! D363 D(78,79,82,101) -168.5319 -DE/DX = 0.0 ! ! D364 D(80,79,82,99) 129.3782 -DE/DX = 0.0 ! ! D365 D(80,79,82,100) -111.1125 -DE/DX = 0.0 ! ! D366 D(80,79,82,101) 9.4931 -DE/DX = 0.0 ! ! D367 D(79,80,81,57) 178.1587 -DE/DX = 0.0 ! ! D368 D(79,80,81,77) -0.9587 -DE/DX = 0.0 ! ! D369 D(83,80,81,57) -1.2596 -DE/DX = 0.0 ! ! D370 D(83,80,81,77) 179.6229 -DE/DX = 0.0 ! ! D371 D(79,80,83,34) -64.018 -DE/DX = 0.0 ! ! D372 D(79,80,83,84) 58.952 -DE/DX = 0.0 ! ! D373 D(79,80,83,126) 179.2592 -DE/DX = 0.0 ! ! D374 D(81,80,83,34) 115.257 -DE/DX = 0.0 ! ! D375 D(81,80,83,84) -121.7731 -DE/DX = 0.0 ! ! D376 D(81,80,83,126) -1.4659 -DE/DX = 0.0 ! ! D377 D(34,83,84,110) 66.0638 -DE/DX = 0.0 ! ! D378 D(34,83,84,111) -173.8984 -DE/DX = 0.0 ! ! D379 D(34,83,84,112) -54.3815 -DE/DX = 0.0 ! ! D380 D(80,83,84,110) -60.6299 -DE/DX = 0.0 ! ! D381 D(80,83,84,111) 59.4079 -DE/DX = 0.0 ! ! D382 D(80,83,84,112) 178.9248 -DE/DX = 0.0 ! ! D383 D(126,83,84,110) 178.0951 -DE/DX = 0.0 ! ! D384 D(126,83,84,111) -61.867 -DE/DX = 0.0 ! ! D385 D(126,83,84,112) 57.6499 -DE/DX = 0.0 ! ! D386 D(53,85,86,57) 1.5257 -DE/DX = 0.0 ! ! D387 D(53,85,86,87) -179.7875 -DE/DX = 0.0 ! ! D388 D(89,85,86,57) -178.1939 -DE/DX = 0.0 ! ! D389 D(89,85,86,87) 0.4929 -DE/DX = 0.0 ! ! D390 D(53,85,89,54) -0.7516 -DE/DX = 0.0 ! ! D391 D(53,85,89,88) 179.9615 -DE/DX = 0.0 ! ! D392 D(86,85,89,54) 178.9655 -DE/DX = 0.0 ! ! D393 D(86,85,89,88) -0.3214 -DE/DX = 0.0 ! ! D394 D(57,86,87,88) 178.2121 -DE/DX = 0.0 ! ! D395 D(57,86,87,90) -1.9425 -DE/DX = 0.0 ! ! D396 D(85,86,87,88) -0.4887 -DE/DX = 0.0 ! ! D397 D(85,86,87,90) 179.3567 -DE/DX = 0.0 ! ! D398 D(86,87,88,89) 0.2714 -DE/DX = 0.0 ! ! D399 D(86,87,88,91) 179.2007 -DE/DX = 0.0 ! ! D400 D(90,87,88,89) -179.5665 -DE/DX = 0.0 ! ! D401 D(90,87,88,91) -0.6372 -DE/DX = 0.0 ! ! D402 D(86,87,90,96) -62.0526 -DE/DX = 0.0 ! ! D403 D(86,87,90,97) 58.0501 -DE/DX = 0.0 ! ! D404 D(86,87,90,98) 178.1885 -DE/DX = 0.0 ! ! D405 D(88,87,90,96) 117.7582 -DE/DX = 0.0 ! ! D406 D(88,87,90,97) -122.139 -DE/DX = 0.0 ! ! D407 D(88,87,90,98) -2.0007 -DE/DX = 0.0 ! ! D408 D(87,88,89,54) -179.2651 -DE/DX = 0.0 ! ! D409 D(87,88,89,85) 0.0228 -DE/DX = 0.0 ! ! D410 D(91,88,89,54) 1.717 -DE/DX = 0.0 ! ! D411 D(91,88,89,85) -178.9951 -DE/DX = 0.0 ! ! D412 D(87,88,91,92) -105.8921 -DE/DX = 0.0 ! ! D413 D(87,88,91,118) 17.5057 -DE/DX = 0.0 ! ! D414 D(87,88,91,119) 134.7253 -DE/DX = 0.0 ! ! D415 D(89,88,91,92) 72.8672 -DE/DX = 0.0 ! ! D416 D(89,88,91,118) -163.7351 -DE/DX = 0.0 ! ! D417 D(89,88,91,119) -46.5155 -DE/DX = 0.0 ! ! D418 D(88,91,92,93) -126.3713 -DE/DX = 0.0 ! ! D419 D(88,91,92,108) -8.5684 -DE/DX = 0.0 ! ! D420 D(88,91,92,109) 109.5559 -DE/DX = 0.0 ! ! D421 D(118,91,92,93) 110.4576 -DE/DX = 0.0 ! ! D422 D(118,91,92,108) -131.7395 -DE/DX = 0.0 ! ! D423 D(118,91,92,109) -13.6153 -DE/DX = 0.0 ! ! D424 D(119,91,92,93) -5.4748 -DE/DX = 0.0 ! ! D425 D(119,91,92,108) 112.3281 -DE/DX = 0.0 ! ! D426 D(119,91,92,109) -129.5477 -DE/DX = 0.0 ! ! D427 D(91,92,93,94) 36.1774 -DE/DX = 0.0 ! ! D428 D(91,92,93,95) -145.7751 -DE/DX = 0.0 ! ! D429 D(108,92,93,94) -84.3188 -DE/DX = 0.0 ! ! D430 D(108,92,93,95) 93.7287 -DE/DX = 0.0 ! ! D431 D(109,92,93,94) 161.1963 -DE/DX = 0.0 ! ! D432 D(109,92,93,95) -20.7562 -DE/DX = 0.0 ! ! D433 D(1,128,130,131) -34.6378 -DE/DX = 0.0 ! ! D434 D(1,128,130,132) 84.2064 -DE/DX = 0.0 ! ! D435 D(1,128,130,133) -157.0964 -DE/DX = 0.0 ! ! D436 D(129,128,130,131) 146.0989 -DE/DX = 0.0 ! ! D437 D(129,128,130,132) -95.0569 -DE/DX = 0.0 ! ! D438 D(129,128,130,133) 23.6403 -DE/DX = 0.0 ! ! D439 D(17,137,139,140) -144.2184 -DE/DX = 0.0 ! ! D440 D(17,137,139,141) -22.3331 -DE/DX = 0.0 ! ! D441 D(17,137,139,142) 98.3969 -DE/DX = 0.0 ! ! D442 D(138,137,139,140) 35.5844 -DE/DX = 0.0 ! ! D443 D(138,137,139,141) 157.4696 -DE/DX = 0.0 ! ! D444 D(138,137,139,142) -81.8004 -DE/DX = 0.0 ! ! D445 D(27,146,148,149) -86.9835 -DE/DX = 0.0 ! ! D446 D(27,146,148,150) 33.3661 -DE/DX = 0.0 ! ! D447 D(27,146,148,151) 154.4248 -DE/DX = 0.0 ! ! D448 D(147,146,148,149) 91.915 -DE/DX = 0.0 ! ! D449 D(147,146,148,150) -147.7354 -DE/DX = 0.0 ! ! D450 D(147,146,148,151) -26.6767 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Apr 1 11:03:43 2025, MaxMem= 4026531840 cpu: 3.3 elap: 0.4 (Enter /soft/g16.a03/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105360D+03 0.267798D+03 0.893279D+03 x -0.761605D+02 -0.193581D+03 -0.645715D+03 y 0.176756D+01 0.449268D+01 0.149860D+02 z -0.727817D+02 -0.184993D+03 -0.617069D+03 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.125628D+04 0.186162D+03 0.207133D+03 aniso 0.654400D+03 0.969721D+02 0.107896D+03 xx 0.138677D+04 0.205497D+03 0.228647D+03 yx -0.308889D+03 -0.457726D+02 -0.509289D+02 yy 0.123672D+04 0.183262D+03 0.203907D+03 zx -0.647541D+02 -0.959557D+01 -0.106765D+02 zy 0.168181D+03 0.249219D+02 0.277293D+02 zz 0.114536D+04 0.169725D+03 0.188845D+03 ---------------------------------------------------------------------- Dipole orientation: 7 3.23587813 -12.92044352 -52.85223942 1 3.79882478 -11.16575944 -53.46911741 6 1.21583598 -14.02431791 -54.39248297 1 -0.48464956 -14.21473035 -53.22970590 6 0.62921286 -12.25323593 -56.67453759 1 2.19426339 -12.39329617 -58.03085584 1 -1.06501590 -12.98916113 -57.60224378 6 0.30630970 -9.56134158 -55.86688578 7 2.40469338 -8.14894710 -55.17633605 6 1.44234132 -5.98596038 -54.34794222 1 2.57690193 -4.42433939 -53.68977337 7 -1.13978039 -5.86029125 -54.46107265 6 -1.84893448 -8.15862773 -55.43366469 1 -3.80560779 -8.64003236 -55.73783465 6 1.80562944 -16.69131268 -55.36645778 8 0.15513189 -18.04382781 -56.26600802 7 -18.82371850 -6.74873161 -52.15907586 1 -19.38846634 -6.60174314 -53.98506685 6 -16.12013626 -6.35563181 -51.74701692 1 -15.14098346 -8.17092607 -51.58694665 6 -15.02464228 -4.81064820 -53.95995580 1 -16.04873630 -3.02043292 -54.13081395 1 -13.04529389 -4.35423240 -53.58305654 16 -15.19101637 -6.37747362 -57.04757931 6 -15.51866805 -4.92705323 -49.28064650 8 -13.51768598 -5.39360327 -48.17835165 7 -11.46133057 -7.56091646 -42.71367251 1 -10.77278375 -8.82286473 -43.97224155 6 -9.66152417 -5.96855550 -41.39102119 1 -9.81395291 -6.29638506 -39.35363759 6 -6.94848740 -6.48129510 -42.30772499 1 -6.77406017 -5.94632075 -44.29728937 1 -5.65860681 -5.30559348 -41.20309894 16 -6.07429645 -9.84129264 -42.03541076 6 -10.19088207 -3.12281810 -41.73912606 8 -9.71409919 -1.62478560 -40.00931787 7 -11.03992675 -2.41503792 -44.04316089 1 -11.67730873 -3.73409450 -45.29989449 6 -11.54289341 0.24316815 -44.62295466 1 -10.11937855 1.35503628 -43.62014591 6 -11.35541226 0.81373343 -47.46869543 1 -12.77377967 -0.28890655 -48.48678656 1 -11.86473376 2.81120484 -47.70712907 6 -8.78958189 0.34771866 -48.56735552 7 -6.76414848 1.92092302 -48.06423340 6 -4.89239276 0.93158325 -49.38555037 1 -3.01469974 1.72617804 -49.46930972 7 -5.54865746 -1.18398179 -50.77893561 6 -8.04159745 -1.54616701 -50.21493992 1 -9.11466973 -3.10328683 -50.97145408 6 -14.17743428 0.85192273 -43.53458579 8 -16.15087970 0.72750064 -44.77708303 26 -3.35355477 -3.27994018 -52.89109077 6 1.38405695 1.09987620 -52.94244454 6 -5.60569481 -1.07619154 -58.42082217 6 -8.06711923 -7.79758253 -52.75693962 6 -1.10286287 -5.59411396 -47.26279457 7 -2.32465883 -0.59760064 -55.18391577 6 -0.29519225 1.04971409 -54.94829972 6 -0.18273071 2.79042192 -57.07868617 6 -2.17831296 2.17768782 -58.61309378 6 -3.48171363 0.07452061 -57.42214001 6 -2.94492761 3.41150849 -61.04193944 6 1.79521144 4.78879743 -57.44718110 6 4.17861310 3.87846243 -58.90337620 6 4.09621368 4.27933240 -61.79830531 8 5.88137010 3.29151132 -63.02309942 8 2.36005426 5.59237736 -62.77152483 7 -6.29501914 -4.26506493 -55.15865539 6 -6.92452442 -3.10305184 -57.37275585 6 -9.13826194 -4.24647373 -58.49442643 6 -9.84937447 -6.17106193 -56.89203891 6 -8.04687373 -6.14769473 -54.80919790 6 -10.32605810 -3.40757975 -60.93120201 6 -12.00874120 -7.99142980 -57.14587472 6 -11.95712455 -9.58738559 -59.56941832 7 -4.37421085 -6.19263379 -50.47285924 6 -6.36469728 -7.81408388 -50.74929507 6 -6.48975182 -9.56893244 -48.65331323 6 -4.48912696 -8.98105809 -47.09609403 6 -3.21248202 -6.83902543 -48.27534481 6 -8.51471438 -11.53320458 -48.34179356 6 -3.68506501 -10.18446192 -44.65545817 6 -3.06579130 -13.01658619 -44.84898627 7 -0.44565677 -2.37445379 -50.53447472 6 0.15619028 -3.54393657 -48.28307945 6 2.35737833 -2.34768851 -47.14558710 6 3.08654060 -0.45622641 -48.74983094 6 1.29338548 -0.52283517 -50.85413854 6 3.52111433 -3.11306960 -44.67747356 6 5.20527671 1.41095604 -48.54117434 6 4.33368065 4.13940917 -47.87405802 6 5.33993011 6.18505871 -49.78925109 8 5.45558385 5.49586861 -52.06404122 8 5.83328261 8.27939203 -48.80859091 1 2.19852550 -2.87297686 -43.09549223 1 4.11190062 -5.10378227 -44.67885709 1 5.19203129 -1.96765181 -44.26474710 1 -10.39654954 -10.69246840 -48.58839875 1 -8.33725860 -13.05913635 -49.73886920 1 -8.45055961 -12.39169076 -46.46519083 1 -10.25276347 -1.34788488 -61.13157629 1 -9.35190028 -4.20956449 -62.58151441 1 -12.31312081 -3.96432483 -61.02860362 1 -3.61602596 2.01745359 -62.42310965 1 -4.49250592 4.76861905 -60.74259085 1 -1.33408625 4.41921533 -61.87229272 1 2.26359798 4.27012738 -47.95709052 1 4.88222593 4.65772837 -45.94825360 1 -4.69892236 -14.11647449 -45.47686159 1 -1.53115519 -13.32077466 -46.20494335 1 -2.46024509 -13.75511173 -43.00971884 1 -12.07334946 -8.41190277 -61.26518426 1 -10.17613811 -10.63893700 -59.64899966 1 -13.52354486 -10.94240538 -59.60156974 1 5.81899881 4.92297274 -58.18354042 1 4.57637376 1.88135475 -58.52670108 1 6.57313768 0.74600160 -47.13299378 1 6.19859628 1.52962311 -50.35355514 1 0.99201075 6.36342997 -58.51915598 1 2.41497211 5.51547903 -55.60881536 1 -0.37809064 -6.28360252 -45.47424756 1 -9.54598919 -9.21421450 -52.69329331 1 -6.29580851 -0.32768716 -60.19830985 1 2.87069857 2.52964327 -52.95399495 1 -1.99208737 -9.23194073 -43.96024995 1 -12.01573837 -9.29044937 -55.54134706 6 3.21918979 -13.26768473 -50.28175621 8 2.01881608 -14.96370229 -49.24302988 6 4.78378025 -11.35660978 -48.80820031 1 6.48515776 -10.77634632 -49.83229571 1 3.64047727 -9.65596181 -48.49056303 1 5.29970646 -12.16120245 -46.97885168 7 4.29837059 -17.36185307 -55.29826911 1 5.48941675 -16.32576718 -54.22488658 1 4.73371674 -19.17606566 -55.69799218 6 -20.15410676 -8.41476735 -50.67037059 8 -19.31806748 -9.25506061 -48.68652478 6 -22.75706082 -9.13485880 -51.66654387 1 -24.04597880 -9.34475593 -50.06764719 1 -23.52650473 -7.75026525 -52.99754129 1 -22.63465090 -10.96761440 -52.62574917 7 -17.15790842 -3.10025222 -48.61087708 1 -16.76870534 -1.86491933 -47.16736408 1 -18.78189685 -2.89649162 -49.58987099 6 -13.90730668 -7.77206342 -41.90179871 8 -14.74709078 -6.43700268 -40.19886588 6 -15.49525861 -9.72444610 -43.28427493 1 -16.30310738 -8.91698654 -45.00966259 1 -14.38971977 -11.39006647 -43.82514264 1 -17.04552162 -10.30161158 -42.04993392 7 -14.14073475 1.48262646 -41.04392170 1 -12.57709668 0.93958651 -40.05225006 1 -15.82625451 1.40819582 -40.13959884 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105360D+03 0.267798D+03 0.893279D+03 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.105360D+03 0.267798D+03 0.893279D+03 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.125628D+04 0.186162D+03 0.207133D+03 aniso 0.654400D+03 0.969721D+02 0.107896D+03 xx 0.132050D+04 0.195677D+03 0.217721D+03 yx 0.333504D+03 0.494202D+02 0.549874D+02 yy 0.123789D+04 0.183437D+03 0.204101D+03 zx -0.128342D+03 -0.190183D+02 -0.211607D+02 zy -0.108484D+03 -0.160757D+02 -0.178867D+02 zz 0.121045D+04 0.179370D+03 0.199576D+03 ---------------------------------------------------------------------- 1\1\GINC-QCEXNOD54\Freq\RB3LYP\Gen\C58H67Fe1N15O11S2\ROOT\01-Apr-2025\ 0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\ \ethyl anti\\-2,1\N,21.4492834702,6.3791429432,18.1971024142\H,21.8844 276287,5.4474188748,18.1916864754\C,21.3040419715,6.9418501417,19.5426 479803\H,20.2382142534,7.0464639374,19.7697551593\C,21.9557609389,5.98 23040975,20.5855278223\H,23.0473561431,6.0503075649,20.4839103556\H,21 .6939447451,6.3570078887,21.5792628069\C,21.5185343573,4.5639965777,20 .3899093049\N,22.0162751714,3.8308087957,19.3222639703\C,21.3393142554 ,2.6900976978,19.3683611617\H,21.4964636482,1.8740101857,18.6799102793 \N,20.437987371,2.6128028831,20.3963157246\C,20.559452815,3.8175018088 ,21.0435177987\H,19.9621950288,4.0620809955,21.9074494345\C,21.9023815 88,8.346519972,19.6967538924\O,21.6481252293,9.0478707285,20.668942231 1\N,13.094858545,3.0361849259,26.3271799493\H,13.5862863033,2.94006090 92,27.2093956851\C,13.9242808104,2.8421195256,25.1388851264\H,14.22795 70042,3.8077093515,24.721940548\C,15.1654674968,2.0091976484,25.515062 0834\H,14.849580808,1.056610495,25.9533637752\H,15.743290548,1.7785715 113,24.6160923349\S,16.2916616466,2.8101455638,26.7212972951\C,13.1953 410162,2.1104526034,23.9945443681\O,13.5070983538,2.3746795895,22.8303 239801\N,12.1768547645,3.5776998417,20.0653469552\H,12.9148329066,4.23 68231287,20.2732378225\C,12.3229489926,2.7537721133,18.8792505815\H,11 .4891177362,2.944731856,18.1957004673\C,13.6675456603,3.02721605,18.18 11115134\H,14.4903423739,2.7271662722,18.8369274158\H,13.7121716828,2. 4198672909,17.2734706912\S,13.8957708858,4.8106896705,17.7769995007\C, 12.2517515559,1.2430238893,19.183727554\O,11.758708695,0.4675974589,18 .3557160108\N,12.8199625311,0.8448681242,20.3444636305\H,13.0726439121 ,1.5291905986,21.0593858924\C,12.8477523517,-0.5686159998,20.725204360 6\H,12.9804297997,-1.1425878515,19.8042317625\C,14.0026922822,-0.89504 78596,21.6886870533\H,13.8777077472,-0.3260746552,22.6131952123\H,13.9 000889607,-1.9559380994,21.9529398862\C,15.3628892626,-0.6484995813,21 .1129569945\N,15.9050412176,-1.4687109218,20.1403033918\C,17.098614506 8,-0.9498880767,19.9161096781\H,17.8141963423,-1.3639164389,19.2214172 016\N,17.3996868294,0.1545735442,20.6952792605\C,16.2738050671,0.34174 69537,21.445926827\H,16.1767402569,1.1548132421,22.1467674129\C,11.465 8269717,-0.8910385103,21.3297123855\O,11.2200114458,-0.8437287224,22.5 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