Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_n-hexane_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-8490.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 8492. 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 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=5000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_n-hexane_UV.chk ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent= n-hexane) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=142,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; --------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_n-hexane_UV --------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73318 -1.59734 2.60548 F -3.55219 -0.91407 1.74599 F -6.93128 -0.94616 -1.48258 O -0.78181 0.28916 -1.22944 N -2.15532 1.98556 0.79202 N 1.55554 -1.05527 0.24478 N -1.94381 2.72031 -0.32036 N -3.75959 3.46799 0.78346 N 8.62979 0.8286 -1.73831 C -1.49892 -0.19673 -0.12418 C -0.86885 -1.56154 0.26991 C -1.35686 0.80793 1.03878 C -2.96806 -0.4004 -0.48462 C -0.77331 -2.48796 -0.93898 C 0.48434 -1.38358 0.89125 C -3.92851 -0.75214 0.45581 C -3.41041 -0.24156 -1.79494 C 2.64654 -0.94704 1.07462 C -5.26238 -0.94125 0.15632 C -4.7401 -0.42237 -2.14888 C -3.24792 2.43518 1.42482 C 2.38573 -1.20337 2.39321 C -5.64407 -0.76909 -1.1623 C 3.94003 -0.57332 0.49329 C -2.93077 3.59665 -0.27617 C 5.11589 -0.57112 1.24985 C 4.00298 -0.20796 -0.85485 C 6.32195 -0.21028 0.68142 C 5.20496 0.1537 -1.43339 C 6.3736 0.15545 -0.66737 C 7.61851 0.52706 -1.25889 H -1.53034 -1.99788 1.01978 H -0.30978 1.09745 1.11058 H -1.67749 0.38144 1.98443 H -0.08805 -2.06466 -1.66871 H -1.75048 -2.61573 -1.40189 H -0.40202 -3.46497 -0.63479 H -1.0001 1.23185 -1.31685 H -2.68005 0.02415 -2.54445 H -5.9737 -1.20874 0.92204 H -5.07759 -0.29836 -3.16682 H -3.61959 1.98777 2.33149 H 3.05952 -1.18072 3.23208 H -3.04799 4.35359 -1.03313 H 5.09375 -0.8615 2.29091 H 3.09247 -0.2118 -1.43547 H 7.22715 -0.21254 1.27115 H 5.24702 0.43642 -2.47534 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733183 -1.597339 2.605476 2 9 0 -3.552191 -0.914073 1.745989 3 9 0 -6.931275 -0.946162 -1.482579 4 8 0 -0.781812 0.289159 -1.229435 5 7 0 -2.155318 1.985560 0.792020 6 7 0 1.555543 -1.055267 0.244782 7 7 0 -1.943810 2.720309 -0.320359 8 7 0 -3.759594 3.467985 0.783464 9 7 0 8.629790 0.828598 -1.738309 10 6 0 -1.498918 -0.196727 -0.124175 11 6 0 -0.868847 -1.561537 0.269908 12 6 0 -1.356856 0.807934 1.038780 13 6 0 -2.968062 -0.400399 -0.484618 14 6 0 -0.773310 -2.487960 -0.938975 15 6 0 0.484337 -1.383579 0.891254 16 6 0 -3.928508 -0.752143 0.455812 17 6 0 -3.410413 -0.241558 -1.794936 18 6 0 2.646537 -0.947040 1.074619 19 6 0 -5.262378 -0.941246 0.156320 20 6 0 -4.740102 -0.422370 -2.148876 21 6 0 -3.247917 2.435180 1.424823 22 6 0 2.385730 -1.203374 2.393210 23 6 0 -5.644075 -0.769087 -1.162299 24 6 0 3.940028 -0.573322 0.493292 25 6 0 -2.930770 3.596648 -0.276167 26 6 0 5.115888 -0.571117 1.249847 27 6 0 4.002983 -0.207960 -0.854849 28 6 0 6.321953 -0.210282 0.681422 29 6 0 5.204957 0.153703 -1.433390 30 6 0 6.373601 0.155449 -0.667370 31 6 0 7.618514 0.527055 -1.258886 32 1 0 -1.530342 -1.997881 1.019780 33 1 0 -0.309778 1.097451 1.110575 34 1 0 -1.677492 0.381435 1.984430 35 1 0 -0.088053 -2.064656 -1.668708 36 1 0 -1.750480 -2.615732 -1.401885 37 1 0 -0.402020 -3.464966 -0.634790 38 1 0 -1.000099 1.231850 -1.316853 39 1 0 -2.680053 0.024154 -2.544452 40 1 0 -5.973703 -1.208741 0.922037 41 1 0 -5.077587 -0.298358 -3.166823 42 1 0 -3.619594 1.987766 2.331486 43 1 0 3.059518 -1.180717 3.232076 44 1 0 -3.047988 4.353591 -1.033132 45 1 0 5.093745 -0.861501 2.290907 46 1 0 3.092469 -0.211801 -1.435467 47 1 0 7.227145 -0.212538 1.271148 48 1 0 5.247022 0.436420 -2.475343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423799 0.000000 3 F 8.710921 4.673638 0.000000 4 O 4.534383 4.239801 6.277419 0.000000 5 N 4.946638 3.356960 6.048021 2.974992 0.000000 6 N 2.557928 5.325646 8.661510 3.073113 4.828725 7 N 5.862498 4.479444 6.298299 2.843791 1.349807 8 N 7.011582 4.491314 5.888905 4.798321 2.184344 9 N 9.333276 12.789757 15.664033 9.440773 11.138208 10 C 3.794072 2.868454 5.649550 1.404253 2.456146 11 C 2.832430 3.130233 6.340578 2.383418 3.809135 12 C 3.550794 2.878359 6.364609 2.396790 1.444034 13 C 4.967953 2.362345 4.123208 2.410380 2.825448 14 C 3.952956 4.172329 6.371278 2.792280 4.991860 15 C 1.745329 4.152658 7.798572 2.983037 4.281206 16 C 5.202574 1.353659 3.579331 3.718341 3.279063 17 C 6.194446 3.607011 3.604234 2.740619 3.636985 18 C 2.535219 6.235066 9.913312 4.311662 5.633633 19 C 6.509652 2.335064 2.339066 4.848679 4.315568 20 C 7.344472 4.101570 2.349372 4.125495 4.596532 21 C 5.788291 3.378347 5.783908 4.210958 1.340287 22 C 1.712068 5.980092 10.094280 5.038307 5.775312 23 C 7.453291 3.585406 1.338215 4.976544 4.855808 24 C 3.974140 7.603861 11.055691 5.099749 6.617428 25 C 6.978963 4.982156 6.172244 4.057860 2.082776 26 C 4.700954 8.689037 12.358841 6.455213 7.721181 27 C 4.959417 8.021447 10.977112 4.825112 6.741541 28 C 6.071265 9.956272 13.448884 7.373215 8.757744 29 C 6.274978 9.377432 12.186068 5.991773 7.904543 30 C 6.752637 10.270809 13.375270 7.178700 8.844297 31 C 8.176437 11.657220 14.625894 8.403746 10.092633 32 H 2.792564 2.406220 6.044666 3.293906 4.038598 33 H 3.253366 3.868232 7.398988 2.520278 2.072736 34 H 3.180031 2.291221 6.433110 3.337617 2.055085 35 H 4.377381 4.998425 6.936524 2.492931 5.170398 36 H 4.823344 4.006360 5.443768 3.066993 5.113609 37 H 3.908458 4.700930 7.049418 3.819856 5.900684 38 H 5.137435 4.527600 6.320605 0.971575 2.519912 39 H 6.387580 4.477586 4.487981 2.324396 3.905702 40 H 6.925843 2.574771 2.601551 5.816207 4.980013 41 H 8.292879 5.180894 2.586984 4.748929 5.424793 42 H 5.645770 2.961084 5.841426 4.859880 2.124633 43 H 2.445002 6.781906 11.049839 6.068067 6.570670 44 H 7.934122 5.977125 6.585537 4.657649 3.120194 45 H 4.433386 8.663250 12.603471 6.945430 7.931036 46 H 4.880079 7.400429 10.050719 3.911964 6.109776 47 H 6.772713 10.812572 14.442371 8.405237 9.648410 48 H 7.094057 9.852392 12.296667 6.157988 8.238333 6 7 8 9 10 6 N 0.000000 7 N 5.178787 0.000000 8 N 7.000048 2.252669 0.000000 9 N 7.584627 10.834674 12.915980 0.000000 10 C 3.194206 2.957282 4.400520 10.307640 0.000000 11 C 2.476814 4.454006 5.823766 9.998489 1.554026 12 C 3.547396 2.418461 3.593634 10.365604 1.543370 13 C 4.628594 3.288600 4.147162 11.729976 1.526363 14 C 2.979504 5.373902 6.881713 10.002839 2.537746 15 C 1.293521 4.919939 6.446723 8.840630 2.524483 16 C 5.496475 4.074235 4.236197 12.846157 2.558863 17 C 5.429852 3.619110 4.531091 12.087801 2.539147 18 C 1.374995 6.038766 7.785611 6.845785 4.380054 19 C 6.819448 4.964585 4.700318 14.132031 3.846637 20 C 6.765006 4.586846 4.969394 13.434564 3.828264 21 C 6.053837 2.197192 1.319030 12.396227 3.519279 22 C 2.308005 6.442334 7.885295 7.758005 4.737199 23 C 7.341408 5.155260 5.028921 14.374547 4.311337 24 C 2.445362 6.791876 8.700606 5.379525 5.486823 25 C 6.483726 1.320611 1.351415 11.976916 4.057462 26 C 3.731034 7.945966 9.762481 4.820351 6.766370 27 C 2.813731 6.650172 8.743812 4.823100 5.550218 28 C 4.860383 8.826934 10.732085 3.501497 7.862264 29 C 4.194770 7.676664 9.811324 3.503989 6.839502 30 C 5.050895 8.710812 10.759157 2.586586 7.899091 31 C 6.443941 9.855417 11.928185 1.159075 9.216235 32 H 3.318408 4.922220 5.907715 10.900657 2.133958 33 H 2.977115 2.711328 4.198531 9.386389 2.147920 34 H 3.942462 3.294436 3.912066 10.968081 2.193713 35 H 2.716932 5.306389 7.078381 9.185671 2.804511 36 H 4.009533 5.447973 6.769335 10.941965 2.747255 37 H 3.226817 6.382289 7.832660 10.061115 3.485011 38 H 3.768410 2.024624 4.126311 9.647539 1.926690 39 H 5.185099 3.571820 4.909216 11.367038 2.702149 40 H 7.561202 5.763768 5.176219 14.982997 4.705575 41 H 7.497358 5.199545 5.614910 13.827612 4.698394 42 H 6.355818 3.221359 2.146397 12.959719 3.911464 43 H 3.346880 7.271251 8.608509 7.731106 5.745607 44 H 7.216738 2.096393 2.142592 12.218566 4.891954 45 H 4.091827 8.317166 9.969877 5.620910 7.052500 46 H 2.428335 5.933367 8.087969 5.642346 4.774992 47 H 5.825005 9.759145 11.597091 3.479685 8.836931 48 H 4.821953 7.846539 10.046360 3.484271 7.171929 11 12 13 14 15 11 C 0.000000 12 C 2.538446 0.000000 13 C 2.514807 2.525232 0.000000 14 C 1.526036 3.887796 3.062889 0.000000 15 C 1.499616 2.866092 3.844311 2.480135 0.000000 16 C 3.170363 3.063835 1.389456 3.861835 4.479009 17 C 3.530649 3.653557 1.392063 3.568375 4.867125 18 C 3.658291 4.371313 5.852671 4.257270 2.213436 19 C 4.438556 4.369378 2.442786 4.872754 5.810380 20 C 4.704767 4.808446 2.431124 4.633137 6.120545 21 C 4.792447 2.524494 3.429984 5.995709 5.366315 22 C 3.902430 4.459461 6.131048 4.767930 2.429741 23 C 5.047970 5.070699 2.785001 5.169985 6.492466 24 C 4.914443 5.501128 6.979106 5.285147 3.571651 25 C 5.581809 3.461678 4.002653 6.489715 6.150487 26 C 6.144775 6.621385 8.269689 6.568705 4.715925 27 C 5.179959 5.774578 6.983521 5.293246 4.100223 28 C 7.328222 7.754262 9.364837 7.626025 5.958055 29 C 6.537153 7.042516 8.246541 6.554579 5.481921 30 C 7.501972 7.943340 9.359970 7.624940 6.283418 31 C 8.873259 9.269058 10.655292 8.922744 7.692211 32 H 1.090999 2.811237 2.623395 2.156385 2.110170 33 H 2.844204 1.088736 3.443061 4.155802 2.614236 34 H 2.714523 1.085801 2.893619 4.194910 2.997301 35 H 2.149651 4.146339 3.530761 1.086864 2.710148 36 H 2.164139 4.222946 2.689161 1.088794 3.430903 37 H 2.158575 4.687240 3.999837 1.088543 2.728848 38 H 3.215284 2.419915 2.688816 3.745826 3.730919 39 H 3.703445 3.899322 2.122760 3.538918 4.878437 40 H 5.158420 5.039433 3.415549 5.669555 6.460480 41 H 5.578551 5.723182 3.413903 5.318314 6.969985 42 H 4.941079 2.860608 3.749436 6.231322 5.502952 43 H 4.934725 5.316920 7.124214 5.813529 3.485995 44 H 6.437026 4.441219 4.786196 7.210398 7.006832 45 H 6.334587 6.779756 8.538670 6.892013 4.845435 46 H 4.519083 5.192134 6.137566 4.513497 3.686332 47 H 8.268456 8.647568 10.346992 8.606362 6.854277 48 H 6.995148 7.489879 8.494166 6.867083 6.109791 16 17 18 19 20 16 C 0.000000 17 C 2.365372 0.000000 18 C 6.606975 6.739339 0.000000 19 C 1.380096 2.779701 7.962050 0.000000 20 C 2.748060 1.387818 8.076425 2.419904 0.000000 21 C 3.400179 4.190248 6.804898 4.131272 4.812851 22 C 6.620175 7.215326 1.368360 7.972825 8.486342 23 C 2.358334 2.380706 8.588930 1.383505 1.382286 24 C 7.870657 7.705520 1.466535 9.215921 9.074607 25 C 4.521422 4.155544 7.319568 5.120149 4.788865 26 C 9.080989 9.059642 2.503940 10.442280 10.426600 27 C 8.057451 7.472840 2.471646 9.349176 8.840928 28 C 10.267252 10.042523 3.769098 11.619241 11.420360 29 C 9.370690 8.632007 3.747967 10.643834 9.987391 30 C 10.402822 9.856772 4.259227 11.716536 11.226893 31 C 11.743520 11.068665 5.686718 13.041323 12.426942 32 H 2.760638 3.813393 4.307388 3.973680 4.777570 33 H 4.116421 4.455208 3.594584 5.440141 5.706281 34 H 2.947668 4.204134 4.614090 4.235904 5.206717 35 H 4.580979 3.791793 4.031487 5.600573 4.956735 36 H 3.415817 2.923452 5.315201 4.191102 3.782416 37 H 4.580932 4.559246 4.307636 5.533362 5.510790 38 H 3.956532 2.865154 4.874900 5.005957 4.173287 39 H 3.341087 1.079723 6.512561 3.859348 2.144683 40 H 2.146781 3.858476 8.625561 1.078823 3.401567 41 H 3.827504 2.159808 8.835876 3.389798 1.079579 42 H 3.334769 4.694784 7.032581 4.001150 5.209409 43 H 7.531522 8.246992 2.209022 8.875335 9.505988 44 H 5.390806 4.671947 8.060206 5.861196 5.188250 45 H 9.207637 9.455112 2.734136 10.574124 10.798567 46 H 7.291298 6.512878 2.653293 8.536354 7.867812 47 H 11.198417 11.070653 4.643284 12.560336 12.448116 48 H 9.705396 8.710556 4.612886 10.921131 10.029294 21 22 23 24 25 21 C 0.000000 22 C 6.776048 0.000000 23 C 4.764672 8.792498 0.000000 24 C 7.847636 2.534264 9.728018 0.000000 25 C 2.083976 7.644014 5.216023 8.073945 0.000000 26 C 8.889413 3.026680 11.028801 1.398223 9.189542 27 C 8.047276 3.762478 9.668253 1.398191 7.930123 28 C 9.956582 4.405712 12.120124 2.416766 10.050999 29 C 9.210081 4.942931 10.891581 2.416757 8.909719 30 C 10.106832 5.207366 12.063344 2.792941 9.928052 31 C 11.354407 6.611673 13.326124 4.220452 11.030663 32 H 4.771389 4.225301 4.816036 5.677280 5.910959 33 H 3.243599 3.768914 6.091358 4.607968 3.877968 34 H 2.645234 4.380467 5.192243 5.889956 4.125360 35 H 6.308978 4.833279 5.727506 4.808717 6.486183 36 H 5.978654 5.788414 4.315968 6.336009 6.422927 37 H 6.866794 4.696289 5.918207 5.337373 7.509300 38 H 3.743992 5.582000 5.059066 5.562385 3.225335 39 H 4.678746 7.179797 3.365264 7.308238 4.239185 40 H 4.578304 8.487903 2.155553 9.943321 5.812650 41 H 5.648286 9.350621 2.135559 9.735986 5.304318 42 H 1.077200 6.800816 4.889304 8.190605 3.140515 43 H 7.491636 1.076197 9.758714 2.940266 8.427012 44 H 3.124390 8.493820 5.744404 8.685437 1.076893 45 H 9.011189 2.731426 11.279803 2.155349 9.531936 46 H 7.442329 4.017644 8.758561 2.137561 7.219949 47 H 10.805598 5.067552 13.111053 3.397111 10.958436 48 H 9.558783 5.880368 11.036001 3.397147 9.038789 26 27 28 29 30 26 C 0.000000 27 C 2.408357 0.000000 28 C 1.381268 2.781682 0.000000 29 C 2.780838 1.382118 2.419214 0.000000 30 C 2.405299 2.405628 1.398451 1.397325 0.000000 31 C 3.709833 3.711544 2.447352 2.448489 1.427512 32 H 6.801541 6.110298 8.060306 7.484090 8.363948 33 H 5.678148 4.915984 6.773049 6.146114 6.979686 34 H 6.899056 6.377828 8.126443 7.687747 8.479576 35 H 6.150579 4.565771 7.074602 5.743905 6.905398 36 H 7.639316 6.260907 8.677012 7.486579 8.615083 37 H 6.509495 5.482752 7.585328 6.720916 7.682285 38 H 6.873422 5.226598 7.725626 6.299103 7.480102 39 H 8.690670 6.897217 9.565424 7.963958 9.247125 40 H 11.112743 10.182983 12.338475 11.505074 12.523703 41 H 11.112529 9.370707 12.031885 10.437426 11.729574 42 H 9.166595 8.548545 10.314479 9.767844 10.593133 43 H 2.920531 4.305733 4.253359 5.305672 5.289061 44 H 9.803755 8.399745 10.562406 9.268785 10.321072 45 H 1.081027 3.393031 2.126740 3.861787 3.379885 46 H 3.381456 1.079892 3.861449 2.143876 3.389789 47 H 2.141597 3.862008 1.080349 3.396749 2.149838 48 H 3.861265 2.142162 3.396891 1.080446 2.148695 31 32 33 34 35 31 C 0.000000 32 H 9.760594 0.000000 33 H 8.294427 3.328528 0.000000 34 H 9.846625 2.571643 1.773963 0.000000 35 H 8.141013 3.051659 4.215744 4.674943 0.000000 36 H 9.883097 2.508916 4.709119 4.522772 1.771593 37 H 8.980796 2.482549 4.885740 4.825137 1.768737 38 H 8.647577 4.021464 2.527254 3.475707 3.438398 39 H 10.390672 4.256079 4.486579 4.652263 3.442168 40 H 13.875078 4.513951 6.118342 4.702634 6.487328 41 H 12.865167 5.744473 6.555640 6.209523 5.500873 42 H 11.887789 4.687316 3.638429 2.544112 6.700407 43 H 6.623418 5.160313 4.587262 5.141615 5.891200 44 H 11.334355 6.845356 4.764003 5.173197 7.096412 45 H 4.572043 6.840004 5.867601 6.891188 6.631528 46 H 4.589354 5.530705 4.446544 5.899165 3.688251 47 H 2.664815 8.941153 7.651605 8.952884 8.098470 48 H 2.666825 8.004647 6.646337 8.236595 5.947190 36 37 38 39 40 36 H 0.000000 37 H 1.768609 0.000000 38 H 3.920993 4.783617 0.000000 39 H 3.023006 4.583689 2.405779 0.000000 40 H 5.021539 6.209502 5.975437 4.938087 0.000000 41 H 4.422089 6.188661 4.731790 2.497905 4.283760 42 H 6.214808 6.991700 4.554508 5.339783 4.212604 43 H 6.831467 5.670334 6.556960 8.231808 9.323956 44 H 7.098660 8.263756 3.744277 4.600379 6.581947 45 H 7.972293 6.748420 7.384645 9.197664 11.157185 46 H 5.406863 4.841035 4.341349 5.882817 9.420573 47 H 9.670481 8.509703 8.744801 10.619200 13.242986 48 H 7.709279 7.107751 6.403228 7.938089 11.838641 41 42 43 44 45 41 H 0.000000 42 H 6.130539 0.000000 43 H 10.389271 7.447206 0.000000 44 H 5.505682 4.152652 9.280204 0.000000 45 H 11.556814 9.167456 2.264018 10.224199 0.000000 46 H 8.351940 8.004987 4.767163 7.662238 4.279378 47 H 13.080878 11.118336 4.706562 11.477700 2.452031 48 H 10.373794 10.204370 6.322574 9.286086 4.942189 46 47 48 46 H 0.000000 47 H 4.941792 0.000000 48 H 2.478635 4.286984 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890142 0.0625087 0.0605446 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.7339236461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6940876954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.13D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.83D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3510. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2806 2611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3510. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 3326 2782. Error on total polarization charges = 0.01049 SCF Done: E(RPW6B95D3) = -1797.96234806 A.U. after 16 cycles NFock= 16 Conv=0.22D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.15374751D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3510. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2806 2611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3510. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 3326 2782. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 9 New state 5 was old state 7 New state 6 was old state 12 New state 7 was old state 5 New state 8 was old state 4 New state 9 was old state 10 New state 10 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 3 was old state 5 New state 4 was old state 3 New state 5 was old state 4 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 NNew 4 Iteration 8 Dimension 142 NMult 138 NNew 4 Iteration 9 Dimension 144 NMult 142 NNew 2 Iteration 10 Dimension 146 NMult 144 NNew 2 Iteration 11 Dimension 148 NMult 146 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -2.2588 -0.6265 1.2134 6.9671 0.7150 2 0.7915 0.0428 0.1729 0.6582 0.0748 3 0.9328 0.0759 0.0073 0.8759 0.1065 4 0.2551 0.0566 -0.0630 0.0722 0.0089 5 0.8949 0.1476 -0.1399 0.8421 0.1063 6 0.1439 -0.0680 0.3144 0.1242 0.0160 7 -0.0030 0.0831 -0.0499 0.0094 0.0012 8 0.7641 0.2034 -0.4744 0.8503 0.1128 9 0.2701 -0.1992 0.4225 0.2911 0.0391 10 0.3291 -0.1783 0.6053 0.5065 0.0686 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3515 0.0973 -0.1887 0.1686 0.7302 2 -0.1359 -0.0073 -0.0303 0.0194 0.0761 3 -0.1724 -0.0138 -0.0029 0.0299 0.1094 4 -0.0476 -0.0111 0.0120 0.0025 0.0091 5 -0.1713 -0.0279 0.0267 0.0308 0.1086 6 -0.0285 0.0130 -0.0630 0.0050 0.0171 7 -0.0004 -0.0137 0.0099 0.0003 0.0010 8 -0.1536 -0.0413 0.0952 0.0343 0.1150 9 -0.0553 0.0413 -0.0853 0.0120 0.0399 10 -0.0682 0.0377 -0.1246 0.0216 0.0709 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1651 1.6318 1.1370 2 0.1786 -0.5778 -0.4178 3 0.2784 -1.0769 -0.6296 4 0.3138 0.0094 -0.1519 5 -0.1885 -0.5864 -0.4802 6 -0.0106 -0.0416 0.0749 7 0.2657 -0.3018 -0.3205 8 0.1861 -1.5511 -0.7004 9 0.0835 0.9370 0.0406 10 0.6916 1.5663 0.2811 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.4461 -0.2923 -0.5904 0.5831 -1.2715 0.3191 2 -1.0747 0.0710 -0.1772 -0.0282 0.1008 0.1345 3 -0.2920 0.1122 -0.4809 -0.1302 0.8675 0.2672 4 -0.5500 0.0390 0.0641 -0.0430 0.0777 -0.1231 5 -1.7634 0.0696 -0.0093 -0.1632 0.4837 0.0835 6 0.6615 -0.0996 0.1538 0.0450 0.3721 0.0538 7 0.1728 0.0886 -0.0342 -0.0489 0.3295 -0.0234 8 -1.6874 0.1338 -0.0425 -0.3831 1.1800 -0.0322 9 -0.3127 -0.0483 -0.0252 0.0758 -0.7672 0.0412 10 0.1283 -0.0778 -0.1106 0.3454 -0.8677 0.0288 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -96.6126 150.8268 -43.7689 3.4818 89.84 2 38.2404 -63.8699 -5.2424 -10.2906 94.16 3 56.2183 -179.5270 1.8663 -40.4808 98.15 4 -3.0031 -19.8225 -41.5655 -21.4637 163.87 5 23.7191 17.7977 92.4026 44.6398 74.85 6 -23.6492 -5.6890 11.2240 -6.0381 144.73 7 9.1469 -5.0462 -0.9113 1.0631 84.21 8 16.9822 -95.6137 -32.3661 -36.9992 95.65 9 106.0671 -6.8328 8.1926 35.8090 72.78 10 23.7023 -71.5607 -32.8744 -26.9109 95.22 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 263.7883 722.9248 -975.5670 3.7153 2 -99.9643 17.4960 51.0943 -10.4580 3 -183.6106 57.8263 3.2534 -40.8436 4 -56.5933 -0.3760 -6.7636 -21.2443 5 119.2929 61.2077 -47.4987 44.3340 6 1.0774 -1.9969 -16.6428 -5.8541 7 0.5552 17.7277 -11.2978 2.3283 8 -100.5415 223.0762 -234.9629 -37.4761 9 -15.9561 131.9636 -12.1292 34.6261 10 -160.9684 197.4811 -120.3413 -27.9429 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.7939 -0.0610 -0.2290 1.0839 0.7226 2 -0.1076 -0.0003 -0.0052 0.1131 0.0754 3 -0.1608 -0.0010 -0.0000 0.1619 0.1079 4 -0.0122 -0.0006 -0.0008 0.0135 0.0090 5 -0.1533 -0.0041 -0.0037 0.1611 0.1074 6 -0.0041 -0.0009 -0.0198 0.0248 0.0165 7 0.0000 -0.0011 -0.0005 0.0016 0.0011 8 -0.1173 -0.0084 -0.0451 0.1709 0.1139 9 -0.0149 -0.0082 -0.0360 0.0592 0.0395 10 -0.0224 -0.0067 -0.0754 0.1046 0.0697 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1889 eV 295.98 nm f=0.7150 =0.000 113 -> 114 0.69916 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.80840790 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.6363 eV 267.42 nm f=0.0748 =0.000 110 -> 114 0.37646 113 -> 115 0.54165 113 -> 117 0.17820 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.9632 eV 249.81 nm f=0.1065 =0.000 110 -> 114 -0.37979 113 -> 115 0.40946 113 -> 117 -0.26672 113 -> 118 0.23038 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.0413 eV 245.94 nm f=0.0089 =0.000 105 -> 114 -0.11715 107 -> 114 0.10488 108 -> 114 0.41509 108 -> 115 0.14585 109 -> 114 0.23717 112 -> 114 0.39734 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1503 eV 240.73 nm f=0.1063 =0.000 107 -> 114 0.10125 108 -> 114 -0.27236 108 -> 115 -0.10266 109 -> 114 -0.26253 111 -> 114 0.13311 112 -> 114 0.53224 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.2686 eV 235.33 nm f=0.0160 =0.000 111 -> 115 -0.12252 111 -> 117 0.19856 111 -> 118 0.15826 112 -> 116 0.47705 113 -> 116 0.34606 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2947 eV 234.17 nm f=0.0012 =0.000 112 -> 116 0.10042 113 -> 117 0.10909 113 -> 119 0.42006 113 -> 120 0.35900 113 -> 121 0.27060 113 -> 123 -0.19217 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4145 eV 228.98 nm f=0.1128 =0.000 107 -> 114 0.30410 108 -> 114 0.10139 109 -> 114 -0.12263 110 -> 114 -0.17938 111 -> 114 0.46638 112 -> 114 -0.18317 113 -> 117 0.18736 113 -> 118 -0.13800 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4778 eV 226.34 nm f=0.0391 =0.000 110 -> 114 0.19335 111 -> 114 0.15168 112 -> 116 -0.20144 113 -> 116 0.51101 113 -> 117 -0.23967 113 -> 119 0.15187 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.5280 eV 224.28 nm f=0.0686 =0.000 108 -> 115 0.30764 109 -> 115 0.18615 110 -> 114 0.24493 111 -> 114 0.21800 112 -> 115 0.13777 112 -> 116 0.11274 113 -> 116 -0.21005 113 -> 117 -0.23839 113 -> 118 0.17009 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.27718 -24.91000 -24.89980 -19.30481 -14.56717 Alpha occ. eigenvalues -- -14.50543 -14.47528 -14.46798 -14.46489 -10.40842 Alpha occ. eigenvalues -- -10.40407 -10.39256 -10.37819 -10.37575 -10.35956 Alpha occ. eigenvalues -- -10.35679 -10.35267 -10.34787 -10.34223 -10.33860 Alpha occ. eigenvalues -- -10.33468 -10.33366 -10.32874 -10.32637 -10.32459 Alpha occ. eigenvalues -- -10.32456 -10.32331 -10.32028 -10.31738 -10.31404 Alpha occ. eigenvalues -- -10.28970 -8.09100 -6.02664 -6.02334 -6.02086 Alpha occ. eigenvalues -- -1.29510 -1.28818 -1.13679 -1.08444 -1.01686 Alpha occ. eigenvalues -- -0.95571 -0.94614 -0.92199 -0.91541 -0.89317 Alpha occ. eigenvalues -- -0.86452 -0.84398 -0.83487 -0.81081 -0.80492 Alpha occ. eigenvalues -- -0.80019 -0.78237 -0.76325 -0.70891 -0.69081 Alpha occ. eigenvalues -- -0.67850 -0.67389 -0.67193 -0.66101 -0.64105 Alpha occ. eigenvalues -- -0.63515 -0.62123 -0.60835 -0.59071 -0.58172 Alpha occ. eigenvalues -- -0.57731 -0.57059 -0.56004 -0.54983 -0.53448 Alpha occ. eigenvalues -- -0.53231 -0.52507 -0.51309 -0.50988 -0.50577 Alpha occ. eigenvalues -- -0.49567 -0.49121 -0.48363 -0.48201 -0.47247 Alpha occ. eigenvalues -- -0.46912 -0.46704 -0.46323 -0.46000 -0.45307 Alpha occ. eigenvalues -- -0.44420 -0.43232 -0.43072 -0.42701 -0.42213 Alpha occ. eigenvalues -- -0.41024 -0.40226 -0.39982 -0.39595 -0.39361 Alpha occ. eigenvalues -- -0.39063 -0.39029 -0.38491 -0.37899 -0.37581 Alpha occ. eigenvalues -- -0.35883 -0.35724 -0.33289 -0.32303 -0.32207 Alpha occ. eigenvalues -- -0.31963 -0.30859 -0.30466 -0.30114 -0.29553 Alpha occ. eigenvalues -- -0.29152 -0.27935 -0.25279 Alpha virt. eigenvalues -- -0.07150 -0.04046 -0.03170 -0.02445 -0.01874 Alpha virt. eigenvalues -- -0.01483 -0.01159 -0.00971 0.00004 0.00218 Alpha virt. eigenvalues -- 0.00637 0.00922 0.01317 0.02017 0.02170 Alpha virt. eigenvalues -- 0.02440 0.02571 0.02621 0.03032 0.03132 Alpha virt. eigenvalues -- 0.03142 0.03412 0.04227 0.04550 0.04607 Alpha virt. eigenvalues -- 0.04975 0.05251 0.05379 0.05405 0.06269 Alpha virt. eigenvalues -- 0.06500 0.06688 0.06835 0.07297 0.07611 Alpha virt. eigenvalues -- 0.08071 0.08272 0.08492 0.09009 0.09246 Alpha virt. eigenvalues -- 0.09358 0.09557 0.09758 0.10130 0.10441 Alpha virt. eigenvalues -- 0.10679 0.10817 0.11043 0.11258 0.11354 Alpha virt. eigenvalues -- 0.11603 0.11768 0.11911 0.12122 0.12260 Alpha virt. eigenvalues -- 0.12493 0.12711 0.12922 0.13006 0.13145 Alpha virt. eigenvalues -- 0.13282 0.13391 0.13565 0.13762 0.14168 Alpha virt. eigenvalues -- 0.14239 0.14422 0.14659 0.14790 0.14968 Alpha virt. eigenvalues -- 0.15101 0.15420 0.15545 0.16080 0.16304 Alpha virt. eigenvalues -- 0.16336 0.16557 0.16713 0.16879 0.17005 Alpha virt. eigenvalues -- 0.17129 0.17486 0.17667 0.17876 0.17954 Alpha virt. eigenvalues -- 0.18145 0.18662 0.18789 0.19006 0.19199 Alpha virt. eigenvalues -- 0.19376 0.19524 0.19785 0.20011 0.20384 Alpha virt. eigenvalues -- 0.20489 0.20732 0.21074 0.21205 0.21439 Alpha virt. eigenvalues -- 0.21860 0.22013 0.22354 0.22814 0.22944 Alpha virt. eigenvalues -- 0.23149 0.23322 0.23529 0.24016 0.24080 Alpha virt. eigenvalues -- 0.24237 0.24470 0.24664 0.24844 0.25030 Alpha virt. eigenvalues -- 0.25222 0.25729 0.25994 0.26112 0.26184 Alpha virt. eigenvalues -- 0.26456 0.26772 0.26867 0.26914 0.27226 Alpha virt. eigenvalues -- 0.27421 0.27514 0.27754 0.28073 0.28175 Alpha virt. eigenvalues -- 0.28422 0.28538 0.28847 0.29087 0.29131 Alpha virt. eigenvalues -- 0.29284 0.29808 0.29971 0.30210 0.30380 Alpha virt. eigenvalues -- 0.30446 0.30713 0.30981 0.31300 0.31624 Alpha virt. eigenvalues -- 0.31793 0.31988 0.32449 0.32611 0.32837 Alpha virt. eigenvalues -- 0.33108 0.33401 0.34062 0.34301 0.34501 Alpha virt. eigenvalues -- 0.34527 0.35115 0.35225 0.35595 0.35795 Alpha virt. eigenvalues -- 0.35975 0.36439 0.36548 0.37064 0.37290 Alpha virt. eigenvalues -- 0.37425 0.37722 0.38127 0.38444 0.38687 Alpha virt. eigenvalues -- 0.39066 0.39419 0.39741 0.39854 0.40321 Alpha virt. eigenvalues -- 0.40471 0.40731 0.41031 0.41286 0.41341 Alpha virt. eigenvalues -- 0.41687 0.41782 0.42483 0.42775 0.43016 Alpha virt. eigenvalues -- 0.43347 0.43874 0.44115 0.44313 0.45051 Alpha virt. eigenvalues -- 0.45091 0.45613 0.46105 0.46360 0.46516 Alpha virt. eigenvalues -- 0.46585 0.46629 0.47153 0.47714 0.47987 Alpha virt. eigenvalues -- 0.48122 0.48308 0.48969 0.49423 0.49657 Alpha virt. eigenvalues -- 0.50157 0.50400 0.50688 0.51002 0.51365 Alpha virt. eigenvalues -- 0.51890 0.52317 0.52473 0.53246 0.53419 Alpha virt. eigenvalues -- 0.53756 0.53933 0.54430 0.54687 0.54829 Alpha virt. eigenvalues -- 0.55747 0.55838 0.56277 0.56606 0.57067 Alpha virt. eigenvalues -- 0.57182 0.57624 0.57888 0.58310 0.58858 Alpha virt. eigenvalues -- 0.58872 0.59300 0.59551 0.59718 0.60198 Alpha virt. eigenvalues -- 0.60476 0.60795 0.61186 0.61565 0.61746 Alpha virt. eigenvalues -- 0.62238 0.62491 0.62637 0.62913 0.63442 Alpha virt. eigenvalues -- 0.63751 0.63970 0.64303 0.64600 0.64665 Alpha virt. eigenvalues -- 0.65349 0.65897 0.66107 0.66366 0.66798 Alpha virt. eigenvalues -- 0.66988 0.67672 0.68008 0.68212 0.68743 Alpha virt. eigenvalues -- 0.68976 0.69323 0.69500 0.69884 0.70220 Alpha virt. eigenvalues -- 0.70560 0.70646 0.71009 0.71781 0.71816 Alpha virt. eigenvalues -- 0.72064 0.72382 0.72588 0.72997 0.73520 Alpha virt. eigenvalues -- 0.73957 0.74197 0.74321 0.74780 0.74962 Alpha virt. eigenvalues -- 0.75127 0.75524 0.76118 0.76369 0.76449 Alpha virt. eigenvalues -- 0.76753 0.77116 0.77224 0.77445 0.77708 Alpha virt. eigenvalues -- 0.78360 0.78586 0.78937 0.79165 0.79363 Alpha virt. eigenvalues -- 0.80217 0.80287 0.80687 0.81313 0.81439 Alpha virt. eigenvalues -- 0.81859 0.82037 0.82443 0.82928 0.83230 Alpha virt. eigenvalues -- 0.83736 0.83944 0.84493 0.84805 0.84862 Alpha virt. eigenvalues -- 0.85260 0.85478 0.85740 0.86346 0.86573 Alpha virt. eigenvalues -- 0.86839 0.87727 0.88033 0.88250 0.88475 Alpha virt. eigenvalues -- 0.89234 0.89300 0.89770 0.90027 0.90551 Alpha virt. eigenvalues -- 0.90633 0.90926 0.91170 0.91464 0.91666 Alpha virt. eigenvalues -- 0.91870 0.92106 0.92494 0.92855 0.92902 Alpha virt. eigenvalues -- 0.93592 0.93867 0.94135 0.94267 0.94699 Alpha virt. eigenvalues -- 0.94979 0.95322 0.95792 0.96119 0.96301 Alpha virt. eigenvalues -- 0.96616 0.97269 0.97570 0.97980 0.98032 Alpha virt. eigenvalues -- 0.98372 0.99050 0.99323 1.00074 1.00563 Alpha virt. eigenvalues -- 1.00764 1.01096 1.01485 1.01943 1.02332 Alpha virt. eigenvalues -- 1.02952 1.03421 1.04199 1.04400 1.04897 Alpha virt. eigenvalues -- 1.05061 1.05388 1.06003 1.06458 1.06901 Alpha virt. eigenvalues -- 1.07149 1.07386 1.07934 1.08526 1.08855 Alpha virt. eigenvalues -- 1.09605 1.10203 1.10627 1.11281 1.11469 Alpha virt. eigenvalues -- 1.11629 1.12647 1.12787 1.12931 1.13708 Alpha virt. eigenvalues -- 1.14612 1.14987 1.15483 1.15769 1.16150 Alpha virt. eigenvalues -- 1.16723 1.17500 1.18222 1.18931 1.19043 Alpha virt. eigenvalues -- 1.19324 1.20514 1.20646 1.20781 1.21176 Alpha virt. eigenvalues -- 1.21369 1.22165 1.22529 1.23509 1.23636 Alpha virt. eigenvalues -- 1.23780 1.24761 1.25181 1.25501 1.26355 Alpha virt. eigenvalues -- 1.27015 1.27590 1.28023 1.28307 1.28805 Alpha virt. eigenvalues -- 1.29179 1.29890 1.29970 1.30404 1.31570 Alpha virt. eigenvalues -- 1.31756 1.31915 1.32905 1.33788 1.34114 Alpha virt. eigenvalues -- 1.34531 1.34725 1.35771 1.36120 1.36810 Alpha virt. eigenvalues -- 1.36966 1.37932 1.38169 1.38858 1.39912 Alpha virt. eigenvalues -- 1.39940 1.41496 1.42283 1.42658 1.43482 Alpha virt. eigenvalues -- 1.43613 1.43952 1.44381 1.44820 1.44882 Alpha virt. eigenvalues -- 1.45167 1.45837 1.46077 1.46965 1.47287 Alpha virt. eigenvalues -- 1.47664 1.48048 1.48899 1.50059 1.50929 Alpha virt. eigenvalues -- 1.51266 1.51908 1.53021 1.53324 1.53812 Alpha virt. eigenvalues -- 1.54026 1.55106 1.55721 1.56067 1.56695 Alpha virt. eigenvalues -- 1.57437 1.57683 1.59184 1.59844 1.60734 Alpha virt. eigenvalues -- 1.61169 1.61775 1.62353 1.62720 1.63741 Alpha virt. eigenvalues -- 1.64414 1.65516 1.66010 1.66540 1.67286 Alpha virt. eigenvalues -- 1.68250 1.68722 1.69716 1.71323 1.71607 Alpha virt. eigenvalues -- 1.72992 1.73442 1.74536 1.74676 1.75083 Alpha virt. eigenvalues -- 1.76258 1.76810 1.78085 1.78371 1.79199 Alpha virt. eigenvalues -- 1.79895 1.80147 1.80918 1.81503 1.81863 Alpha virt. eigenvalues -- 1.84234 1.84612 1.85351 1.86576 1.87316 Alpha virt. eigenvalues -- 1.88550 1.89338 1.89817 1.90721 1.91621 Alpha virt. eigenvalues -- 1.91993 1.93162 1.93757 1.94504 1.96430 Alpha virt. eigenvalues -- 1.96779 1.97193 1.98405 1.99122 1.99325 Alpha virt. eigenvalues -- 2.00152 2.00738 2.01971 2.02178 2.03744 Alpha virt. eigenvalues -- 2.04366 2.05015 2.05515 2.06702 2.07858 Alpha virt. eigenvalues -- 2.08302 2.09677 2.10251 2.10700 2.12310 Alpha virt. eigenvalues -- 2.12758 2.12922 2.13783 2.15147 2.16459 Alpha virt. eigenvalues -- 2.17676 2.18441 2.19441 2.19816 2.20903 Alpha virt. eigenvalues -- 2.23895 2.24573 2.25542 2.26282 2.28025 Alpha virt. eigenvalues -- 2.28712 2.29373 2.30536 2.31351 2.32051 Alpha virt. eigenvalues -- 2.32623 2.33520 2.34474 2.35681 2.36760 Alpha virt. eigenvalues -- 2.38493 2.39359 2.40554 2.41700 2.42230 Alpha virt. eigenvalues -- 2.43292 2.44913 2.46605 2.46842 2.47710 Alpha virt. eigenvalues -- 2.48235 2.49992 2.50793 2.51300 2.53509 Alpha virt. eigenvalues -- 2.53567 2.54619 2.56493 2.56979 2.57353 Alpha virt. eigenvalues -- 2.58267 2.58656 2.60061 2.62775 2.62976 Alpha virt. eigenvalues -- 2.64799 2.65577 2.66704 2.66932 2.68248 Alpha virt. eigenvalues -- 2.71120 2.72311 2.73714 2.76073 2.76905 Alpha virt. eigenvalues -- 2.78710 2.79051 2.80313 2.81047 2.83989 Alpha virt. eigenvalues -- 2.84373 2.85141 2.87552 2.87742 2.88894 Alpha virt. eigenvalues -- 2.89805 2.90273 2.90503 2.91075 2.91345 Alpha virt. eigenvalues -- 2.91672 2.93809 2.94465 2.95127 2.95659 Alpha virt. eigenvalues -- 2.95824 2.96560 2.98392 2.98999 3.00035 Alpha virt. eigenvalues -- 3.00460 3.02110 3.02553 3.03429 3.04076 Alpha virt. eigenvalues -- 3.06202 3.06666 3.09073 3.09634 3.10237 Alpha virt. eigenvalues -- 3.12222 3.12514 3.13348 3.13516 3.14840 Alpha virt. eigenvalues -- 3.15108 3.15683 3.16445 3.18163 3.18943 Alpha virt. eigenvalues -- 3.19438 3.19686 3.21086 3.21615 3.22162 Alpha virt. eigenvalues -- 3.22958 3.23820 3.25055 3.25392 3.26175 Alpha virt. eigenvalues -- 3.26609 3.27619 3.29953 3.30276 3.31335 Alpha virt. eigenvalues -- 3.31796 3.32237 3.33292 3.33420 3.33630 Alpha virt. eigenvalues -- 3.34961 3.35614 3.36090 3.36830 3.37898 Alpha virt. eigenvalues -- 3.38590 3.39231 3.39431 3.39736 3.39931 Alpha virt. eigenvalues -- 3.40848 3.41939 3.42350 3.42534 3.43242 Alpha virt. eigenvalues -- 3.43697 3.43935 3.44675 3.45172 3.45444 Alpha virt. eigenvalues -- 3.46955 3.47172 3.47760 3.47961 3.48705 Alpha virt. eigenvalues -- 3.48850 3.49379 3.50313 3.50726 3.51564 Alpha virt. eigenvalues -- 3.52252 3.53202 3.54335 3.54547 3.55786 Alpha virt. eigenvalues -- 3.56255 3.56863 3.58053 3.58081 3.58132 Alpha virt. eigenvalues -- 3.58502 3.58803 3.58946 3.60387 3.60902 Alpha virt. eigenvalues -- 3.61484 3.62049 3.62917 3.63766 3.64025 Alpha virt. eigenvalues -- 3.64222 3.64834 3.65397 3.65736 3.66186 Alpha virt. eigenvalues -- 3.66893 3.67075 3.67963 3.68338 3.68725 Alpha virt. eigenvalues -- 3.69315 3.70134 3.71359 3.71658 3.71988 Alpha virt. eigenvalues -- 3.73406 3.74296 3.74887 3.74955 3.75607 Alpha virt. eigenvalues -- 3.76594 3.77055 3.77580 3.78003 3.79892 Alpha virt. eigenvalues -- 3.81033 3.81760 3.82572 3.83362 3.83948 Alpha virt. eigenvalues -- 3.84400 3.85451 3.85786 3.86926 3.87678 Alpha virt. eigenvalues -- 3.88609 3.89006 3.90102 3.91369 3.91627 Alpha virt. eigenvalues -- 3.93114 3.94340 3.95735 3.97232 3.97788 Alpha virt. eigenvalues -- 3.99017 3.99341 3.99863 4.02097 4.02709 Alpha virt. eigenvalues -- 4.03468 4.04068 4.05978 4.06235 4.07010 Alpha virt. eigenvalues -- 4.08523 4.09677 4.09776 4.11068 4.11463 Alpha virt. eigenvalues -- 4.12439 4.12621 4.14342 4.15066 4.16038 Alpha virt. eigenvalues -- 4.17457 4.19712 4.20727 4.21033 4.23373 Alpha virt. eigenvalues -- 4.23975 4.24819 4.26671 4.29991 4.32604 Alpha virt. eigenvalues -- 4.37275 4.38190 4.39666 4.42244 4.50694 Alpha virt. eigenvalues -- 4.52015 4.52601 4.55348 4.56467 4.56813 Alpha virt. eigenvalues -- 4.65812 4.67175 4.68493 4.76156 4.79278 Alpha virt. eigenvalues -- 4.80945 4.81210 4.81918 4.83950 4.86652 Alpha virt. eigenvalues -- 4.87819 4.94605 5.00175 5.01932 5.02087 Alpha virt. eigenvalues -- 5.03291 5.06432 5.07454 5.07876 5.10082 Alpha virt. eigenvalues -- 5.11237 5.12648 5.14214 5.17751 5.18259 Alpha virt. eigenvalues -- 5.21564 5.23877 5.25921 5.28269 5.28981 Alpha virt. eigenvalues -- 5.33161 5.34757 5.38985 5.42471 5.45347 Alpha virt. eigenvalues -- 5.53209 5.53926 5.58810 5.65768 5.68520 Alpha virt. eigenvalues -- 5.74586 5.78361 5.93908 5.95467 6.38358 Alpha virt. eigenvalues -- 6.49558 6.53499 6.65978 6.78886 6.89255 Alpha virt. eigenvalues -- 6.99974 7.08125 7.18767 7.25464 7.47369 Alpha virt. eigenvalues -- 8.19584 8.21420 8.23429 8.24353 8.26025 Alpha virt. eigenvalues -- 8.26433 8.28325 8.30940 8.31185 8.34724 Alpha virt. eigenvalues -- 8.36246 8.38235 8.38863 8.39576 8.40574 Alpha virt. eigenvalues -- 8.43865 8.45211 8.46950 8.47601 8.47737 Alpha virt. eigenvalues -- 8.49340 8.49740 8.50139 8.51124 8.52408 Alpha virt. eigenvalues -- 8.52557 8.52837 8.54920 8.55681 8.55960 Alpha virt. eigenvalues -- 8.58131 8.61422 8.62469 8.65717 8.66734 Alpha virt. eigenvalues -- 8.67170 8.69316 8.70465 8.71405 8.71950 Alpha virt. eigenvalues -- 8.72502 8.73957 8.74766 8.75516 8.75602 Alpha virt. eigenvalues -- 8.78930 8.80395 8.83706 8.86064 8.89504 Alpha virt. eigenvalues -- 8.91294 8.93330 9.08141 9.17322 9.17705 Alpha virt. eigenvalues -- 9.21458 9.26362 9.27241 9.52094 9.56814 Alpha virt. eigenvalues -- 9.76237 9.78702 17.43561 17.85006 17.94009 Alpha virt. eigenvalues -- 23.76561 23.79050 23.93008 24.00234 24.04309 Alpha virt. eigenvalues -- 24.06875 24.07859 24.08771 24.09972 24.11925 Alpha virt. eigenvalues -- 24.13083 24.13207 24.15317 24.17423 24.21056 Alpha virt. eigenvalues -- 24.22552 24.23840 24.25495 24.26626 24.30983 Alpha virt. eigenvalues -- 24.31667 24.35120 35.67748 35.69632 35.80455 Alpha virt. eigenvalues -- 35.83914 35.94885 50.24434 66.94238 66.99976 Alpha virt. eigenvalues -- 189.57068 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.344816 -0.002801 0.000026 -0.008640 -0.052231 -0.230583 2 F -0.002801 9.268493 -0.001342 -0.001538 -0.030374 -0.000267 3 F 0.000026 -0.001342 9.360051 0.000034 0.000259 -0.000002 4 O -0.008640 -0.001538 0.000034 8.336135 0.004435 0.005837 5 N -0.052231 -0.030374 0.000259 0.004435 6.852312 -0.004300 6 N -0.230583 -0.000267 -0.000002 0.005837 -0.004300 6.996765 7 N -0.015223 -0.004602 0.000026 0.013773 0.139989 0.001613 8 N -0.000601 0.002477 0.000186 -0.002487 0.071388 -0.000368 9 N 0.000072 -0.000000 0.000000 -0.000000 0.000000 0.000023 10 C -0.551589 -0.120152 -0.000244 0.367114 -0.119863 -0.081171 11 C 0.369476 -0.108964 0.000370 -0.181407 -0.014436 -0.249382 12 C 0.887865 0.172209 0.001995 -0.020817 -0.938995 -0.020706 13 C -0.229245 -0.061086 0.007843 -0.144871 -0.033649 0.040324 14 C -0.126258 0.020201 -0.000821 0.092326 -0.032645 0.007430 15 C -1.931214 0.027753 -0.000017 0.008768 -0.058193 0.265271 16 C -0.151303 0.185684 -0.014926 0.036053 0.231768 0.028430 17 C -0.047418 -0.024222 -0.078467 -0.150174 0.289692 0.022349 18 C 2.719457 0.003493 -0.000003 -0.067014 -0.000745 0.014726 19 C -0.028115 0.004032 -0.152333 0.025903 0.146956 0.003052 20 C 0.017825 -0.006799 -0.125405 0.059769 -0.046077 0.000543 21 C 0.013955 -0.036074 -0.002724 -0.023869 0.195628 0.005189 22 C -3.037946 -0.004623 -0.000001 0.023003 -0.006784 0.256017 23 C -0.013754 0.032052 0.348227 0.011414 0.046705 0.000293 24 C 0.338178 0.000141 -0.000000 -0.020923 0.002193 -0.225520 25 C -0.001963 0.000988 -0.000059 0.014541 -0.180398 0.001148 26 C -0.305195 0.000006 -0.000000 -0.002437 -0.000578 0.014353 27 C 0.260377 -0.000016 0.000000 0.006947 0.003051 0.101160 28 C 0.032674 0.000002 0.000000 -0.000731 0.000043 -0.009478 29 C -0.011854 -0.000006 0.000000 0.008247 0.001133 0.054517 30 C -0.057255 0.000000 -0.000000 0.000654 0.000237 0.025162 31 C -0.015346 -0.000000 -0.000000 0.000123 0.000015 0.000756 32 H -0.180574 0.028734 -0.000098 -0.009317 -0.030468 0.014541 33 H -0.067869 0.004511 -0.000021 0.015425 0.051940 -0.033464 34 H -0.110752 -0.054434 -0.000136 0.017234 0.105478 0.014453 35 H 0.015365 -0.000305 0.000063 -0.022149 -0.001363 -0.018104 36 H -0.017976 -0.000164 -0.000842 0.011153 0.010414 0.004955 37 H 0.000309 -0.000566 -0.000022 0.004053 -0.001991 0.010980 38 H 0.003405 -0.001157 0.000097 0.089451 -0.019145 -0.006367 39 H -0.003826 -0.000973 -0.004868 0.015291 0.000425 0.004951 40 H 0.001191 -0.019325 -0.014364 -0.000155 -0.001125 0.000022 41 H 0.000261 0.000560 -0.013571 -0.000029 -0.003858 -0.000024 42 H 0.001156 0.006713 -0.000085 -0.000681 -0.040784 0.000113 43 H -0.236388 -0.000105 0.000000 -0.000244 -0.000873 0.014995 44 H -0.000029 -0.000128 -0.000075 0.000644 0.045539 -0.000022 45 H 0.018971 0.000002 -0.000000 0.000211 -0.000061 0.004467 46 H -0.009487 0.000010 0.000000 0.004453 -0.001074 0.006646 47 H 0.000188 -0.000000 0.000000 -0.000008 0.000001 -0.000375 48 H 0.001619 -0.000000 0.000000 -0.000104 -0.000003 -0.000495 7 8 9 10 11 12 1 S -0.015223 -0.000601 0.000072 -0.551589 0.369476 0.887865 2 F -0.004602 0.002477 -0.000000 -0.120152 -0.108964 0.172209 3 F 0.000026 0.000186 0.000000 -0.000244 0.000370 0.001995 4 O 0.013773 -0.002487 -0.000000 0.367114 -0.181407 -0.020817 5 N 0.139989 0.071388 0.000000 -0.119863 -0.014436 -0.938995 6 N 0.001613 -0.000368 0.000023 -0.081171 -0.249382 -0.020706 7 N 7.062186 -0.027541 -0.000000 -0.106853 -0.151711 -0.462634 8 N -0.027541 6.847479 0.000000 -0.008301 -0.006724 0.068273 9 N -0.000000 0.000000 6.972910 -0.000012 0.000023 0.000000 10 C -0.106853 -0.008301 -0.000012 14.617800 -1.256988 -3.258079 11 C -0.151711 -0.006724 0.000023 -1.256988 8.852222 0.216832 12 C -0.462634 0.068273 0.000000 -3.258079 0.216832 17.238874 13 C 0.207543 0.004818 -0.000001 2.592260 -1.261210 -2.049776 14 C -0.009132 0.000061 0.000001 0.055969 -0.461000 -0.152238 15 C -0.050276 0.000780 -0.000006 -1.887718 0.952830 0.335686 16 C 0.113588 0.030745 -0.000000 -0.422047 -0.713581 -1.123347 17 C 0.177522 0.008008 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0.001146 34 H -0.001940 -0.000870 -0.000094 -0.002607 0.000550 -0.019294 35 H -0.015221 0.012060 -0.005861 0.000117 0.000814 0.000021 36 H -0.008846 -0.000643 -0.003252 -0.000520 -0.000950 0.000056 37 H 0.550053 -0.000837 0.001626 -0.000015 -0.000296 -0.000032 38 H -0.000837 0.476705 -0.025706 -0.000373 0.000135 0.000902 39 H 0.001626 -0.025706 0.661253 0.002485 -0.000507 -0.000041 40 H -0.000015 -0.000373 0.002485 0.644827 0.001794 0.000257 41 H -0.000296 0.000135 -0.000507 0.001794 0.615650 -0.000024 42 H -0.000032 0.000902 -0.000041 0.000257 -0.000024 0.603750 43 H -0.000963 -0.000329 0.000052 -0.000003 0.000002 -0.000106 44 H 0.000015 -0.003978 -0.000489 0.000050 0.000081 0.000952 45 H 0.000470 0.000134 -0.000006 -0.000000 -0.000000 0.000012 46 H 0.001960 -0.006565 0.001237 -0.000001 -0.000046 -0.000037 47 H -0.000016 -0.000011 0.000000 0.000000 0.000000 -0.000000 48 H -0.000035 0.000335 -0.000055 0.000000 0.000001 0.000001 43 44 45 46 47 48 1 S -0.236388 -0.000029 0.018971 -0.009487 0.000188 0.001619 2 F -0.000105 -0.000128 0.000002 0.000010 -0.000000 -0.000000 3 F 0.000000 -0.000075 -0.000000 0.000000 0.000000 0.000000 4 O -0.000244 0.000644 0.000211 0.004453 -0.000008 -0.000104 5 N -0.000873 0.045539 -0.000061 -0.001074 0.000001 -0.000003 6 N 0.014995 -0.000022 0.004467 0.006646 -0.000375 -0.000495 7 N 0.000089 -0.073218 0.000025 -0.001728 -0.000003 0.000014 8 N 0.000011 -0.022986 -0.000002 -0.000058 0.000000 0.000001 9 N -0.000044 -0.000000 0.000168 -0.000403 -0.003765 -0.002909 10 C 0.008036 0.008505 -0.004183 0.013056 0.000100 -0.001586 11 C -0.002105 0.001775 -0.003221 -0.001600 0.000237 0.000055 12 C -0.016777 0.000738 0.005743 -0.009716 -0.000208 0.000871 13 C 0.007374 -0.000514 -0.000939 0.003858 0.000033 -0.000285 14 C -0.005208 0.000367 -0.000231 -0.003399 0.000043 0.000452 15 C 0.012914 0.000580 -0.007588 -0.061551 0.002176 0.007496 16 C 0.002217 0.001572 -0.000020 -0.000349 0.000002 -0.000017 17 C -0.000226 0.002500 -0.000101 -0.001533 -0.000000 -0.000016 18 C -0.187714 -0.000418 0.012892 0.008491 0.001139 -0.000692 19 C 0.000118 0.003892 0.000009 0.000021 -0.000000 0.000001 20 C -0.000074 0.000138 -0.000007 -0.000944 0.000000 0.000030 21 C -0.001154 -0.036370 0.000110 -0.000741 -0.000003 0.000016 22 C 0.560779 0.000023 -0.008346 0.026888 0.006468 -0.001378 23 C 0.000047 -0.002592 -0.000001 -0.000116 0.000000 -0.000001 24 C -0.070476 0.000029 -0.052825 -0.147143 0.034229 0.040491 25 C 0.000119 0.412536 0.000003 0.000475 -0.000000 -0.000018 26 C 0.088568 -0.000038 0.387835 0.016472 -0.017245 -0.006266 27 C -0.016324 -0.000040 0.003073 0.393601 -0.006446 -0.027464 28 C -0.027674 0.000003 0.011132 -0.032310 0.374538 0.026130 29 C 0.011188 0.000060 -0.010968 0.130088 0.008987 0.363301 30 C 0.016097 0.000008 -0.011979 0.010690 -0.019239 -0.012478 31 C 0.004306 0.000001 0.013463 0.030078 -0.060420 -0.067821 32 H 0.008740 -0.000143 -0.000318 0.000601 0.000003 -0.000058 33 H -0.003421 -0.004124 -0.000556 -0.003824 0.000014 0.000025 34 H 0.006636 0.003756 -0.000955 -0.000028 0.000035 -0.000010 35 H -0.000280 -0.000030 0.000045 -0.007148 -0.000001 0.000409 36 H -0.000047 -0.000013 -0.000039 -0.000117 0.000000 -0.000007 37 H -0.000963 0.000015 0.000470 0.001960 -0.000016 -0.000035 38 H -0.000329 -0.003978 0.000134 -0.006565 -0.000011 0.000335 39 H 0.000052 -0.000489 -0.000006 0.001237 0.000000 -0.000055 40 H -0.000003 0.000050 -0.000000 -0.000001 0.000000 0.000000 41 H 0.000002 0.000081 -0.000000 -0.000046 0.000000 0.000001 42 H -0.000106 0.000952 0.000012 -0.000037 -0.000000 0.000001 43 H 0.831392 0.000004 -0.038958 -0.000062 0.001881 -0.000451 44 H 0.000004 0.642146 -0.000000 0.000092 0.000000 -0.000004 45 H -0.038958 -0.000000 0.663939 -0.001386 -0.008819 0.002091 46 H -0.000062 0.000092 -0.001386 0.658028 0.001814 -0.012748 47 H 0.001881 0.000000 -0.008819 0.001814 0.600192 -0.000483 48 H -0.000451 -0.000004 0.002091 -0.012748 -0.000483 0.595862 Mulliken charges: 1 1 S -0.581751 2 F -0.278035 3 F -0.308746 4 O -0.515401 5 N 0.420412 6 N -0.040452 7 N -0.290618 8 N -0.373963 9 N -0.274845 10 C 0.023200 11 C -0.175354 12 C -0.457452 13 C 0.355932 14 C -0.466711 15 C 1.075329 16 C 0.251146 17 C -0.006526 18 C -0.208115 19 C -0.061241 20 C -0.209384 21 C 0.270797 22 C 0.453296 23 C -0.324452 24 C 0.915173 25 C 0.220460 26 C -0.271752 27 C -0.075283 28 C -0.417914 29 C -0.510597 30 C 0.803257 31 C -0.655252 32 H 0.090258 33 H 0.218583 34 H 0.169963 35 H 0.111645 36 H 0.067847 37 H 0.091239 38 H 0.426701 39 H 0.092193 40 H 0.081487 41 H 0.082018 42 H 0.025851 43 H 0.034443 44 H 0.019205 45 H 0.026714 46 H -0.004446 47 H 0.084962 48 H 0.096181 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.581751 2 F -0.278035 3 F -0.308746 4 O -0.088700 5 N 0.420412 6 N -0.040452 7 N -0.290618 8 N -0.373963 9 N -0.274845 10 C 0.023200 11 C -0.085097 12 C -0.068906 13 C 0.355932 14 C -0.195980 15 C 1.075329 16 C 0.251146 17 C 0.085667 18 C -0.208115 19 C 0.020246 20 C -0.127366 21 C 0.296648 22 C 0.487739 23 C -0.324452 24 C 0.915173 25 C 0.239665 26 C -0.245038 27 C -0.079730 28 C -0.332951 29 C -0.414416 30 C 0.803257 31 C -0.655252 Electronic spatial extent (au): = 17216.9247 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5322 Y= -2.9688 Z= 4.4053 Tot= 6.9829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -256.0349 YY= -192.3135 ZZ= -170.2646 XY= -2.8982 XZ= 25.7096 YZ= -5.3236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8306 YY= 13.8908 ZZ= 35.9397 XY= -2.8982 XZ= 25.7096 YZ= -5.3236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -555.7859 YYY= 18.1773 ZZZ= -40.9108 XYY= 9.0283 XXY= -121.6599 XXZ= 217.1455 XZZ= -28.2485 YZZ= 13.7042 YYZ= -37.1095 XYZ= 28.1111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25964.1685 YYYY= -2729.0734 ZZZZ= -2056.4059 XXXY= -382.2379 XXXZ= 1653.0724 YYYX= 445.8096 YYYZ= 22.1627 ZZZX= 93.5130 ZZZY= 115.6758 XXYY= -3888.3263 XXZZ= -3522.6818 YYZZ= -814.2776 XXYZ= 48.1996 YYXZ= 73.1395 ZZXY= 11.8560 N-N= 3.117694087695D+03 E-N=-1.044769534381D+04 KE= 1.792895770668D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\01-Jul-2023\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf=(cpcm, solvent=n-hexane)\\Ravuconazole_Conformer3 D_COMPOUND_CID_467825_PW6B95D3_opt_n-hexane_UV\\0,1\S,0,0.733183,-1.59 7339,2.605476\F,0,-3.552191,-0.914073,1.745989\F,0,-6.931275,-0.946162 ,-1.482579\O,0,-0.781812,0.289159,-1.229435\N,0,-2.155318,1.98556,0.79 202\N,0,1.555543,-1.055267,0.244782\N,0,-1.94381,2.720309,-0.320359\N, 0,-3.759594,3.467985,0.783464\N,0,8.62979,0.828598,-1.738309\C,0,-1.49 8918,-0.196727,-0.124175\C,0,-0.868847,-1.561537,0.269908\C,0,-1.35685 6,0.807934,1.03878\C,0,-2.968062,-0.400399,-0.484618\C,0,-0.77331,-2.4 8796,-0.938975\C,0,0.484337,-1.383579,0.891254\C,0,-3.928508,-0.752143 ,0.455812\C,0,-3.410413,-0.241558,-1.794936\C,0,2.646537,-0.94704,1.07 4619\C,0,-5.262378,-0.941246,0.15632\C,0,-4.740102,-0.42237,-2.148876\ C,0,-3.247917,2.43518,1.424823\C,0,2.38573,-1.203374,2.39321\C,0,-5.64 4075,-0.769087,-1.162299\C,0,3.940028,-0.573322,0.493292\C,0,-2.93077, 3.596648,-0.276167\C,0,5.115888,-0.571117,1.249847\C,0,4.002983,-0.207 96,-0.854849\C,0,6.321953,-0.210282,0.681422\C,0,5.204957,0.153703,-1. 43339\C,0,6.373601,0.155449,-0.66737\C,0,7.618514,0.527055,-1.258886\H ,0,-1.530342,-1.997881,1.01978\H,0,-0.309778,1.097451,1.110575\H,0,-1. 677492,0.381435,1.98443\H,0,-0.088053,-2.064656,-1.668708\H,0,-1.75048 ,-2.615732,-1.401885\H,0,-0.40202,-3.464966,-0.63479\H,0,-1.000099,1.2 3185,-1.316853\H,0,-2.680053,0.024154,-2.544452\H,0,-5.973703,-1.20874 1,0.922037\H,0,-5.077587,-0.298358,-3.166823\H,0,-3.619594,1.987766,2. 331486\H,0,3.059518,-1.180717,3.232076\H,0,-3.047988,4.353591,-1.03313 2\H,0,5.093745,-0.861501,2.290907\H,0,3.092469,-0.211801,-1.435467\H,0 ,7.227145,-0.212538,1.271148\H,0,5.247022,0.43642,-2.475343\\Version=E S64L-G16RevA.03\HF=-1797.9623481\RMSD=2.183e-09\PG=C01 [X(C22H17F2N5O1 S1)]\\@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 1 days 15 hours 31 minutes 18.1 seconds. Elapsed time: 0 days 9 hours 53 minutes 24.7 seconds. File lengths (MBytes): RWF= 5211 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 1 06:53:41 2023.