%mem=30GB %nproc=24 #p b3lyp/gen pseudo=read SCF=tight Pop=(mkuff) iop(6/33=2) iop(6/42=6) iop(6/50=1) ethyl anti 0 1 N 3.069738 4.834316 -0.720755 C 1.838007 4.985302 -1.487185 C 1.482428 6.475853 -1.477344 O 1.355777 7.080212 -0.396677 C 0.702226 4.126677 -0.891722 S -0.820078 4.136873 -1.946339 H 3.149913 5.366686 0.135617 H 2.054375 4.642270 -2.501067 H 1.081197 3.104386 -0.804863 H 0.471405 4.486490 0.114297 N -0.524733 8.971082 0.932669 C -1.508830 8.023260 1.451801 C -0.915287 7.150244 2.578239 O -1.437474 7.104108 3.692485 C -2.088082 7.212144 0.275230 S -3.331927 5.931497 0.764444 H 0.198197 8.601506 0.319647 H -2.293503 8.613800 1.925516 H -2.560002 7.925349 -0.408421 H -1.275996 6.726643 -0.270474 N -2.736273 -3.386526 2.172500 C -3.138826 -2.010990 1.922966 C -3.963070 -1.853533 0.630781 O -4.792704 -0.940561 0.538457 C -1.869557 -1.115292 1.897603 C -2.136623 0.342250 1.707025 N -2.730622 1.149973 2.662400 C -1.905687 1.172635 0.639966 C -2.848863 2.397947 2.159664 N -2.357967 2.446459 0.929000 H -1.749528 -3.602643 2.229055 H -3.806099 -1.684373 2.726511 H -1.333889 -1.280987 2.840752 H -1.209374 -1.449248 1.090162 H -3.021381 0.866123 3.589403 H -1.450650 0.937695 -0.311062 H -3.278927 3.228579 2.698883 N -7.355952 0.142194 -0.491892 C -7.695139 0.280112 -1.896931 C -8.470776 -0.916794 -2.487990 O -8.736572 -0.951639 -3.690492 C -6.441543 0.544594 -2.770369 C -5.679353 1.770282 -2.385552 N -6.011121 3.057025 -2.777845 C -4.577771 1.923266 -1.583690 C -5.129381 3.919092 -2.223315 N -4.242625 3.261085 -1.488353 H -6.487743 -0.334906 -0.245243 H -8.375767 1.135135 -1.965808 H -5.766269 -0.314914 -2.689714 H -6.770385 0.592405 -3.812288 H -6.776079 3.317705 -3.387082 H -4.026866 1.158348 -1.058674 H -5.160312 4.987659 -2.373607 Zn -2.591130 4.063332 -0.420650 C 4.055465 3.962450 -1.075961 O 3.985506 3.260317 -2.086672 C 5.252777 3.912103 -0.143016 H 6.160967 4.098912 -0.724301 H 5.199659 4.633138 0.676912 H 5.332750 2.903906 0.276636 N 1.358380 7.084672 -2.663589 H 1.426170 6.577552 -3.534567 H 1.098742 8.063003 -2.700032 C -0.552427 10.302107 1.213140 O -1.399023 10.823619 1.944420 C 0.540772 11.125475 0.550215 H 1.097578 11.664115 1.323595 H 1.240159 10.527574 -0.040552 H 0.076491 11.874164 -0.100228 N 0.202024 6.449497 2.259210 H 0.690786 6.567848 1.374434 H 0.660178 5.926436 2.994012 C -3.649572 -4.312204 2.601016 O -4.849195 -4.044547 2.657782 C -3.091105 -5.665635 2.994567 H -3.689117 -6.448584 2.520098 H -2.041279 -5.797906 2.720274 H -3.188310 -5.786319 4.079088 N -3.676364 -2.704456 -0.369601 H -3.052898 -3.487047 -0.226926 H -4.195623 -2.651170 -1.236046 C -7.988656 0.880529 0.472427 O -8.955791 1.604474 0.227612 C -7.439080 0.719978 1.878608 H -8.166245 0.165616 2.482945 H -6.481114 0.196252 1.903573 H -7.329601 1.711550 2.327893 N -8.832540 -1.878901 -1.613187 H -8.597187 -1.809765 -0.633802 H -9.364799 -2.673820 -1.939669 C N H O S 0 6-31G* **** Zn 0 SDD **** Zn 0 SDD g09.resp g09.resp