Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_dmso_NMR.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-73541.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= 73543. 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 28-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. --------------------------------------------------------------- # cam-b3lyp/6-31G(d,p) nmr=giao nosymm scrf(cpcm, solvent=dmso) --------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=21,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97813 7.92644 6.67379 F -1.98886 10.81939 2.82167 F 2.36816 9.3755 -0.05439 O 1.08442 8.41827 4.47043 N 1.12577 11.19775 5.08911 N 2.14373 10.91868 5.93478 N 2.70143 12.62394 4.56643 N -0.49244 7.38149 6.49 N 3.76947 4.25467 11.98987 C 3.06035 11.79718 5.58271 C 1.47945 12.21371 4.28423 C -0.10178 10.42796 5.11608 C -0.05505 9.19134 4.17992 C -1.35127 8.3394 4.37401 C -1.36923 7.11813 3.44404 C -1.47848 7.87964 5.80346 C -2.1939 7.22858 8.03422 C -0.8746 7.01263 7.7655 C 2.98546 4.72242 11.27844 C 0.12097 6.42966 8.68222 C -0.11446 6.37125 10.06016 C 0.81825 5.80994 10.9141 C 2.01389 5.30171 10.39712 C 2.26436 5.36165 9.02362 C 1.32239 5.92213 8.17788 C 0.07007 9.64927 2.7302 C 1.17924 9.29463 1.96654 C 1.28384 9.73396 0.65868 C 0.3212 10.52451 0.05804 C -0.79061 10.88555 0.80843 C -0.89253 10.44572 2.11477 H 4.01914 11.84862 6.07948 H 0.82387 12.61918 3.52725 H 0.91212 7.97286 5.32312 H -2.20768 8.97504 4.14085 H -2.74417 7.00276 8.93483 H -1.02753 6.78203 10.47531 H 0.62894 5.77078 11.98035 H 3.19159 4.9674 8.62441 H 1.51109 5.96322 7.11241 H 1.95413 8.67705 2.3993 H 0.44164 10.84695 -0.96892 H -1.57896 11.50257 0.39447 H -0.92982 11.08097 4.84172 H -0.23976 10.10471 6.1471 H -0.48725 6.49917 3.61692 H -2.26034 6.51449 3.62747 H -1.37748 7.42814 2.3978 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978128 7.926437 6.673793 2 9 0 -1.988856 10.819391 2.821667 3 9 0 2.368161 9.375500 -0.054385 4 8 0 1.084416 8.418270 4.470434 5 7 0 1.125774 11.197751 5.089112 6 7 0 2.143730 10.918684 5.934782 7 7 0 2.701431 12.623938 4.566425 8 7 0 -0.492437 7.381492 6.490001 9 7 0 3.769473 4.254674 11.989872 10 6 0 3.060353 11.797181 5.582714 11 6 0 1.479447 12.213714 4.284230 12 6 0 -0.101784 10.427958 5.116085 13 6 0 -0.055052 9.191341 4.179922 14 6 0 -1.351271 8.339405 4.374015 15 6 0 -1.369230 7.118132 3.444035 16 6 0 -1.478483 7.879635 5.803457 17 6 0 -2.193901 7.228575 8.034224 18 6 0 -0.874597 7.012627 7.765499 19 6 0 2.985458 4.722422 11.278440 20 6 0 0.120966 6.429658 8.682222 21 6 0 -0.114463 6.371247 10.060156 22 6 0 0.818252 5.809942 10.914100 23 6 0 2.013893 5.301713 10.397124 24 6 0 2.264364 5.361649 9.023622 25 6 0 1.322389 5.922132 8.177876 26 6 0 0.070071 9.649267 2.730203 27 6 0 1.179242 9.294628 1.966536 28 6 0 1.283838 9.733959 0.658683 29 6 0 0.321198 10.524514 0.058042 30 6 0 -0.790605 10.885545 0.808426 31 6 0 -0.892532 10.445718 2.114775 32 1 0 4.019143 11.848617 6.079482 33 1 0 0.823869 12.619178 3.527247 34 1 0 0.912123 7.972860 5.323124 35 1 0 -2.207684 8.975042 4.140846 36 1 0 -2.744170 7.002764 8.934831 37 1 0 -1.027526 6.782029 10.475306 38 1 0 0.628935 5.770775 11.980353 39 1 0 3.191586 4.967399 8.624407 40 1 0 1.511092 5.963215 7.112414 41 1 0 1.954126 8.677053 2.399301 42 1 0 0.441639 10.846948 -0.968920 43 1 0 -1.578959 11.502570 0.394468 44 1 0 -0.929820 11.080969 4.841718 45 1 0 -0.239764 10.104707 6.147101 46 1 0 -0.487248 6.499168 3.616924 47 1 0 -2.260342 6.514485 3.627470 48 1 0 -1.377476 7.428135 2.397801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917999 0.000000 3 F 8.714985 5.416650 0.000000 4 O 4.647683 4.234243 4.799821 0.000000 5 N 5.482219 3.871096 5.596399 2.847804 0.000000 6 N 5.977718 5.174902 6.188853 3.085212 1.352505 7 N 7.665827 5.319715 5.658207 4.506839 2.188585 8 N 2.551353 5.245483 7.415395 2.764059 4.375492 9 N 9.341984 12.661352 13.162472 9.004833 10.139820 10 C 7.255092 5.837291 6.174184 4.069218 2.084600 11 C 6.630289 4.014020 5.260119 3.820486 1.343540 12 C 4.117938 2.996434 5.825981 2.421318 1.449209 13 C 4.045213 2.869669 4.882134 1.407275 2.499331 14 C 2.847136 2.994433 5.875236 2.438870 3.849319 15 C 3.697735 3.804024 5.594886 2.960445 5.057135 16 C 1.734535 4.218260 7.165793 2.938627 4.278123 17 C 1.718370 6.332989 9.531385 4.986315 5.953846 18 C 2.540022 6.338336 8.789154 4.083016 5.355352 19 C 8.187359 11.551357 12.266422 7.976352 9.148557 20 C 3.984786 7.620184 9.489793 4.756256 6.054320 21 C 4.699643 8.700291 10.839414 6.072282 7.038793 22 C 6.072253 9.922797 11.637142 6.956655 7.940626 23 C 6.758154 10.190894 11.222980 6.760363 7.982920 24 C 6.291546 9.291990 9.926328 5.609521 7.129996 25 C 4.977344 7.977247 8.988299 4.475764 6.116476 26 C 5.273667 2.369965 3.620787 2.360647 3.012767 27 C 6.427592 3.618425 2.346101 2.654525 3.657214 28 C 7.590325 4.070281 1.346371 4.037357 4.668659 29 C 7.836052 3.613990 2.350092 4.948532 5.139286 30 C 6.924168 2.343784 3.605895 4.797234 4.700452 31 C 5.610805 1.356928 4.059894 3.683476 3.672301 32 H 8.043538 6.911492 6.816625 4.792592 3.126667 33 H 6.810121 3.412990 5.072906 4.313365 2.133313 34 H 4.118315 4.772390 5.745002 0.977320 3.240421 35 H 2.847627 2.278101 6.220827 3.355078 4.117230 36 H 2.453610 7.246235 10.609986 6.049179 6.882146 37 H 4.423349 8.706471 11.363590 6.572372 7.290157 38 H 6.768852 10.780672 12.682818 7.975937 8.785677 39 H 7.115207 9.734196 9.768870 5.796910 7.455413 40 H 4.919322 7.364957 7.983813 3.631722 5.625174 41 H 6.569767 4.507229 2.584536 2.261185 3.778249 42 H 8.867652 4.502956 2.590950 5.991512 6.106624 43 H 7.360457 2.554612 4.506179 5.763677 5.426618 44 H 4.183675 2.295776 6.144683 3.359310 2.073719 45 H 3.538489 3.824736 6.766938 2.721899 2.044206 46 H 4.193570 4.642369 5.468561 2.623273 5.181299 47 H 3.433498 4.388079 6.569970 3.939847 5.961137 48 H 4.592875 3.471896 4.882135 3.367059 5.264924 6 7 8 9 10 6 N 0.000000 7 N 2.256396 0.000000 8 N 4.446276 6.433054 0.000000 9 N 9.149655 11.238010 7.628201 0.000000 10 C 1.317538 1.358380 5.739669 9.921892 0.000000 11 C 2.200613 1.319531 5.666050 11.312270 2.087780 12 C 2.439961 3.603119 3.364701 10.017236 3.477301 13 C 3.301195 4.419310 2.967040 9.999650 4.296973 14 C 4.615594 5.900732 2.476407 10.045314 5.734073 15 C 5.743597 6.938583 3.180571 10.374825 6.788862 16 C 4.730063 6.442852 1.300683 8.885557 5.999744 17 C 6.069564 8.068448 2.302822 7.749391 7.381683 18 C 5.264894 7.383012 1.381667 6.857042 6.568131 19 C 8.225378 10.371392 6.488109 1.157412 9.082903 20 C 5.638382 7.871956 2.467404 5.383559 6.859829 21 C 6.541967 8.786722 3.729540 4.825831 7.718012 22 C 7.256014 9.501046 4.874457 3.505118 8.324525 23 C 7.174937 9.385347 5.086529 2.591370 8.152590 24 C 6.358940 8.532202 4.254286 3.505622 7.340948 25 C 5.538195 7.736830 2.876151 4.827002 6.653690 26 C 4.022537 4.375435 4.426658 11.337049 4.657482 27 C 4.394857 4.490077 5.188096 11.514239 4.783105 28 C 5.475419 5.062805 6.534028 12.829528 5.626631 29 C 6.165474 5.513493 7.204907 13.912946 6.296400 30 C 5.906856 5.416538 6.681885 13.776338 6.201192 31 C 4.902554 4.865367 5.356506 12.553121 5.429397 32 H 2.098306 2.151007 6.362239 9.626163 1.081065 33 H 3.229541 2.145962 6.159864 12.257958 3.146821 34 H 3.250978 5.040510 1.919403 8.150760 4.394054 35 H 5.092225 6.131474 3.316625 10.936887 6.147818 36 H 6.944515 8.962987 3.345285 7.701482 8.241093 37 H 6.912679 9.107574 4.065505 5.629621 8.111717 38 H 8.083594 10.306668 5.830596 3.487353 9.119164 39 H 6.614369 8.679289 4.894442 3.488307 7.477636 40 H 5.132613 7.229398 2.532397 5.639946 6.226986 41 H 4.190523 4.564295 4.939431 10.715968 4.592718 42 H 7.110792 6.237339 8.277523 14.915188 7.119306 43 H 6.700330 6.081483 7.437697 14.683021 6.966198 44 H 3.266165 3.955063 4.073607 10.944303 4.121106 45 H 2.527584 4.182785 2.756324 9.188843 3.751503 46 H 5.641510 6.970081 3.005511 9.657313 6.672237 47 H 6.642026 7.926301 3.474374 10.554392 7.748526 48 H 6.090407 6.952466 4.187072 11.338861 6.994752 11 12 13 14 15 11 C 0.000000 12 C 2.526103 0.000000 13 C 3.391210 1.551711 0.000000 14 C 4.799093 2.544394 1.563218 0.000000 15 C 5.897953 3.918816 2.562575 1.535152 0.000000 16 C 5.462750 2.976866 2.526380 1.506943 2.481672 17 C 7.239306 4.809214 4.825222 3.916771 4.664988 18 C 6.686708 4.391027 4.274905 3.672836 4.350959 19 C 10.358885 8.947560 8.922158 8.919690 9.277965 20 C 7.392098 5.362215 5.284750 4.937131 5.489379 21 C 8.368769 6.395381 6.521780 6.142926 6.775348 22 C 9.241247 7.469238 7.585886 7.340145 7.892928 23 C 9.242774 7.657927 7.619930 7.538550 7.942943 24 C 8.368317 6.821656 6.596034 6.599901 6.886220 25 C 7.400618 5.630746 5.344970 5.240327 5.575346 26 C 3.313266 2.515617 1.525463 2.537335 2.997964 27 C 3.739370 3.584009 2.536381 3.621036 3.662629 28 C 4.396821 4.719112 3.806072 4.763641 4.651828 29 C 4.696339 5.076617 4.348426 5.118542 5.091752 30 C 4.358713 4.386318 3.844262 4.417081 4.634074 31 C 3.668600 3.103781 2.557277 3.122685 3.614831 32 H 3.131498 4.464129 5.221926 6.638112 7.639217 33 H 1.080373 2.860539 3.598410 4.874906 5.922678 34 H 4.402954 2.664278 1.930553 2.481555 3.076704 35 H 4.909632 2.738041 2.163825 1.091717 2.153292 36 H 8.162171 5.770353 5.884759 4.952557 5.661502 37 H 8.609154 6.547599 6.810459 6.305235 7.047588 38 H 10.072991 8.327153 8.544872 8.268945 8.869992 39 H 8.618448 7.278208 6.937996 7.076285 7.229312 40 H 6.860639 5.149818 4.633909 4.619332 4.804903 41 H 4.035622 3.830581 2.733478 3.865120 3.816595 42 H 5.526362 6.123573 5.431235 6.168408 6.054543 43 H 4.998982 5.062658 4.689748 5.088639 5.344824 44 H 2.720013 1.089653 2.184923 2.812924 4.225006 45 H 3.297557 1.089277 2.176729 2.737804 4.183526 46 H 6.080232 4.222731 2.784162 2.169377 1.091283 47 H 6.848253 4.710692 3.511989 2.171191 1.091842 48 H 5.884079 4.244455 2.834370 2.176355 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431465 0.000000 18 C 2.228450 1.363602 0.000000 19 C 7.737584 6.605414 5.699633 0.000000 20 C 3.598327 2.533136 1.473560 4.226147 0.000000 21 C 4.717549 3.027123 2.500924 3.716497 1.399121 22 C 5.973047 4.402189 3.771721 2.451984 2.418995 23 C 6.320138 5.196309 4.265683 1.433958 2.792189 24 C 5.542438 4.933604 3.763200 2.452099 2.418957 25 C 4.161078 3.753895 2.487163 3.717338 1.398344 26 C 3.869691 6.254435 5.761812 10.288131 6.767200 27 C 4.877261 7.243170 6.561536 10.529912 7.377563 28 C 6.126796 8.530546 7.910204 11.865507 8.754876 29 C 6.576019 8.989350 8.553839 12.909682 9.549053 30 C 5.870179 8.219174 7.962877 12.722576 9.092995 31 C 4.531500 6.861738 6.611892 11.479010 7.764488 32 H 6.786229 7.985469 7.083653 8.881460 7.164856 33 H 5.739793 7.647116 7.230559 11.274405 8.085666 34 H 2.440166 4.189440 3.174840 7.094354 3.780336 35 H 2.120360 4.267169 4.332009 9.797895 5.703130 36 H 3.489465 1.079296 2.205162 6.597052 2.932792 37 H 4.820194 2.742028 2.723897 4.581599 2.158321 38 H 6.858757 5.066115 4.644114 2.673000 3.401445 39 H 6.184531 5.870665 4.631903 2.673274 3.401507 40 H 3.784652 4.022169 2.686875 4.590108 2.148096 41 H 4.899690 7.145388 6.290315 9.774552 6.919997 42 H 7.639169 10.054616 9.629360 13.927622 10.618843 43 H 6.510984 8.775594 8.659550 13.611214 9.864636 44 H 3.387405 5.160517 5.010285 9.858596 6.122770 45 H 2.569720 3.956263 3.547278 8.105658 4.479168 46 H 2.769325 4.791371 4.198137 8.597403 5.102156 47 H 2.685118 4.464731 4.392234 9.448135 5.588232 48 H 3.436939 5.698740 5.407191 10.257769 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405691 1.398255 0.000000 24 C 2.784333 2.422006 1.397439 0.000000 25 C 2.410234 2.784540 2.405859 1.384465 0.000000 26 C 8.031667 9.070632 9.025594 7.925006 6.718406 27 C 8.702098 9.608967 9.365619 8.151581 7.069297 28 C 10.082201 10.990371 10.724505 9.489506 8.430289 29 C 10.838898 11.846022 11.706386 10.526761 9.387013 30 C 10.316519 11.422557 11.444978 10.360295 9.132853 31 C 8.963023 10.091844 10.173760 9.140346 7.882252 32 H 7.933098 8.371668 8.094752 7.336754 6.840977 33 H 9.088235 10.046458 10.107258 9.217206 8.168678 34 H 5.104754 5.995502 5.839041 4.726591 3.538843 35 H 6.797025 8.065427 8.393812 7.543031 6.170842 36 H 2.929254 4.246314 5.260327 5.271295 4.275237 37 H 1.083871 2.131757 3.383442 3.867998 3.397015 38 H 2.144846 1.083638 2.155166 3.403567 3.868154 39 H 3.868091 3.403717 2.154357 1.083765 2.145880 40 H 3.390885 3.867342 3.388173 2.140564 1.082823 41 H 8.263444 9.056066 8.681110 7.414161 6.432776 42 H 11.915606 12.911988 12.743962 11.543904 10.425613 43 H 11.040867 12.198987 12.304972 11.266958 10.007025 44 H 7.076608 8.228809 8.539776 7.771857 6.543393 45 H 5.409845 6.502975 6.797824 6.086183 4.904926 46 H 6.455275 7.445008 7.325348 6.172334 4.940652 47 H 6.782681 7.941606 8.097414 7.135857 5.821773 48 H 7.837340 8.942434 8.944955 7.838040 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392558 0.000000 28 C 2.402415 1.383630 0.000000 29 C 2.823042 2.427181 1.382904 0.000000 30 C 2.441797 2.784337 2.377370 1.389074 0.000000 31 C 1.392728 2.374706 2.713557 2.389456 1.382167 32 H 5.625831 5.612862 6.429520 7.189283 7.200362 33 H 3.166048 3.689816 4.094474 4.083587 3.606106 34 H 3.200411 3.617334 4.999665 5.880580 5.636090 35 H 2.762727 4.037453 4.989202 5.046325 4.094284 36 H 7.308990 8.318830 9.600984 10.029785 9.215794 37 H 8.331410 9.142327 10.508205 11.150993 10.504454 38 H 10.045910 10.630000 12.013157 12.838779 12.368829 39 H 8.148950 8.191562 9.476938 10.606756 10.581675 40 H 5.904853 6.139096 7.478021 8.484425 8.322704 41 H 2.145777 1.081263 2.143849 3.400156 3.865471 42 H 3.905895 3.401567 2.144093 1.083107 2.163070 43 H 3.407300 3.867050 3.375411 2.163417 1.083320 44 H 2.740082 3.988211 4.920620 4.975766 4.040423 45 H 3.461014 4.488533 5.708025 6.129238 5.423521 46 H 3.319639 3.649050 4.727770 5.433474 5.217278 47 H 4.007839 4.724260 5.633819 5.956971 5.404933 48 H 2.671949 3.194776 3.927333 4.236452 3.850223 31 32 33 34 35 31 C 0.000000 32 H 6.466187 0.000000 33 H 3.108864 4.161423 0.000000 34 H 4.434559 5.024654 4.982091 0.000000 35 H 2.827981 7.126648 4.779806 3.483582 0.000000 36 H 7.861022 8.796460 8.574204 5.230104 5.211525 37 H 9.129037 8.394191 9.261506 5.632521 6.806428 38 H 11.022685 9.124360 10.880883 7.017697 8.931495 39 H 9.437548 7.383269 9.494043 5.012706 8.081809 40 H 7.130683 6.480372 7.591281 2.756628 5.632993 41 H 3.363420 5.278906 4.253245 3.182829 4.521332 42 H 3.383810 7.967550 4.847929 6.933365 6.052491 43 H 2.132504 7.986105 4.103011 6.554082 4.562789 44 H 2.800206 5.158835 2.677563 3.644838 2.561071 45 H 4.099030 4.602617 3.783849 2.559405 3.028847 46 H 4.242165 7.415413 6.259520 2.653512 3.060122 47 H 4.428741 8.596351 6.840298 3.881576 2.514094 48 H 3.069378 7.887898 5.750521 3.754531 2.473939 36 37 38 39 40 36 H 0.000000 37 H 2.317036 0.000000 38 H 4.708592 2.455945 0.000000 39 H 6.282696 4.951729 4.298252 0.000000 40 H 4.744378 4.292328 4.950966 2.470189 0.000000 41 H 8.221337 8.814943 10.099462 7.351516 5.456613 42 H 11.091051 12.233247 13.909935 11.582885 9.502765 43 H 9.723362 11.144994 13.113390 11.541164 9.239246 44 H 6.056170 7.087154 9.032607 8.286764 6.107824 45 H 4.864724 5.513086 7.318773 6.656060 4.598835 46 H 5.798917 6.885442 8.468965 6.399611 4.061903 47 H 5.351690 6.963065 8.869706 7.555552 5.164538 48 H 6.691902 8.110857 9.929644 8.105688 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282636 0.000000 43 H 4.948292 2.524180 0.000000 44 H 4.478991 5.974879 4.514107 0.000000 45 H 4.571362 7.187001 6.069617 1.770110 0.000000 46 H 3.490859 6.387174 6.050627 4.763286 4.411684 47 H 4.893551 6.870061 5.983108 4.908917 4.829179 48 H 3.558001 5.131498 4.544773 4.417728 4.745069 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.772497 1.768133 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): 0.2298968 0.0724519 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4499760667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2415 1734. Error on total polarization charges = 0.01097 SCF Done: E(RCAM-B3LYP) = -1794.77841741 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13482945D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.66D-12 3.33D-08 XBig12= 8.45D+02 5.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 9.05D+00 7.63D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.04D-01 6.30D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 7.84D-04 5.00D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.01D-05 6.70D-04. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 1.07D-07 9.27D-05. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 1.31D-09 1.06D-05. 3 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 1.97D-11 7.53D-07. 3 vectors produced by pass 8 Test12= 1.66D-12 3.33D-08 XBig12= 2.24D-13 7.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 263.8953 Anisotropy = 168.9374 XX= 170.5488 YX= 91.2892 ZX= -151.3979 XY= 40.7448 YY= 318.9602 ZY= 40.3988 XZ= -95.7821 YZ= 33.6345 ZZ= 302.1767 Eigenvalues: 73.0641 342.1015 376.5202 2 F Isotropic = 322.7945 Anisotropy = 119.3349 XX= 326.0895 YX= 47.4122 ZX= -0.5120 XY= 35.3582 YY= 361.7821 ZY= 48.7087 XZ= 7.0803 YZ= 41.6200 ZZ= 280.5119 Eigenvalues: 257.0209 309.0115 402.3511 3 F Isotropic = 318.4087 Anisotropy = 98.9231 XX= 330.0192 YX= 36.7154 ZX= -13.8063 XY= 36.8991 YY= 344.3794 ZY= 48.2574 XZ= -13.0835 YZ= 47.6137 ZZ= 280.8276 Eigenvalues: 244.4192 326.4495 384.3575 4 O Isotropic = 298.2259 Anisotropy = 88.6406 XX= 263.6621 YX= 12.3880 ZX= -16.0683 XY= -3.1307 YY= 292.1213 ZY= -29.0712 XZ= 1.2134 YZ= -38.2776 ZZ= 338.8942 Eigenvalues: 262.8121 274.5459 357.3196 5 N Isotropic = 48.5746 Anisotropy = 141.8709 XX= -26.1251 YX= -68.6532 ZX= -27.8837 XY= -62.8974 YY= 72.6953 ZY= 33.2558 XZ= -32.1382 YZ= 26.7737 ZZ= 99.1535 Eigenvalues: -60.1881 62.7567 143.1552 6 N Isotropic = -33.4996 Anisotropy = 298.5244 XX= -133.7517 YX= -52.7968 ZX= -115.4362 XY= -45.3289 YY= 36.4570 ZY= 100.4372 XZ= -137.6967 YZ= 94.2012 ZZ= -3.2043 Eigenvalues: -211.2559 -54.7597 165.5166 7 N Isotropic = 13.2390 Anisotropy = 335.1325 XX= -62.7530 YX= -46.6663 ZX= -121.4800 XY= -63.0142 YY= 62.6730 ZY= 134.1527 XZ= -103.4059 YZ= 143.1011 ZZ= 39.7968 Eigenvalues: -141.9722 -54.9716 236.6606 8 N Isotropic = -32.4556 Anisotropy = 375.2510 XX= -45.6669 YX= 71.1742 ZX= -20.6032 XY= 77.0521 YY= 132.5593 ZY= 184.0103 XZ= 11.1694 YZ= 140.1425 ZZ= -184.2592 Eigenvalues: -257.8905 -57.1879 217.7117 9 N Isotropic = 5.5249 Anisotropy = 373.6604 XX= 55.0538 YX= -109.2658 ZX= 148.5119 XY= -108.0678 YY= -68.8671 ZY= -92.4653 XZ= 148.6599 YZ= -92.3350 ZZ= 30.3880 Eigenvalues: -132.6689 -105.3882 254.6318 10 C Isotropic = 49.2933 Anisotropy = 109.9934 XX= 5.9188 YX= -9.0378 ZX= -55.9737 XY= -12.2941 YY= 84.2843 ZY= 31.5123 XZ= -53.2520 YZ= 35.2302 ZZ= 57.6769 Eigenvalues: -29.3844 54.6422 122.6223 11 C Isotropic = 54.6044 Anisotropy = 111.5624 XX= 49.0396 YX= 2.3752 ZX= -43.0733 XY= -8.4216 YY= 65.3806 ZY= 59.7474 XZ= -40.5699 YZ= 58.1429 ZZ= 49.3928 Eigenvalues: -16.8047 51.6385 128.9793 12 C Isotropic = 139.4328 Anisotropy = 33.9670 XX= 145.5319 YX= 15.2537 ZX= -5.5913 XY= 17.5144 YY= 144.8307 ZY= 6.4690 XZ= 0.2594 YZ= 10.5544 ZZ= 127.9359 Eigenvalues: 120.1944 136.0266 162.0775 13 C Isotropic = 117.0077 Anisotropy = 22.3853 XX= 123.9406 YX= -6.3142 ZX= 10.0762 XY= -2.3954 YY= 120.4465 ZY= -4.6970 XZ= 11.7957 YZ= -2.7843 ZZ= 106.6359 Eigenvalues: 101.2241 117.8677 131.9312 14 C Isotropic = 152.6330 Anisotropy = 20.6448 XX= 146.6922 YX= 11.1929 ZX= -0.5124 XY= 11.2727 YY= 154.4275 ZY= -5.4159 XZ= -10.7712 YZ= -1.4977 ZZ= 156.7794 Eigenvalues: 138.2856 153.2172 166.3962 15 C Isotropic = 176.1835 Anisotropy = 25.4551 XX= 164.9593 YX= -0.4922 ZX= -1.9619 XY= 4.5115 YY= 177.8303 ZY= 13.8843 XZ= -2.4174 YZ= 7.3696 ZZ= 185.7609 Eigenvalues: 163.6998 171.6971 193.1536 16 C Isotropic = 16.4379 Anisotropy = 138.9192 XX= -8.2946 YX= 33.6048 ZX= -6.6247 XY= 12.9325 YY= 84.5396 ZY= 52.3325 XZ= 26.1803 YZ= 47.5093 ZZ= -26.9314 Eigenvalues: -46.0395 -13.6976 109.0507 17 C Isotropic = 75.3652 Anisotropy = 118.7048 XX= 64.4326 YX= 6.5995 ZX= 33.5065 XY= 7.8669 YY= 139.7346 ZY= 33.3439 XZ= 21.7057 YZ= 46.1435 ZZ= 21.9285 Eigenvalues: 0.3535 71.2404 154.5018 18 C Isotropic = 47.4952 Anisotropy = 91.6313 XX= 53.7274 YX= 5.8969 ZX= 16.2650 XY= 11.1733 YY= 87.8874 ZY= 47.5693 XZ= -11.7907 YZ= 43.0434 ZZ= 0.8709 Eigenvalues: -18.4583 52.3613 108.5828 19 C Isotropic = 81.5881 Anisotropy = 314.2632 XX= 122.1804 YX= -89.5212 ZX= 127.0084 XY= -89.3597 YY= 22.6981 ZY= -78.2115 XZ= 127.1178 YZ= -78.0105 ZZ= 99.8858 Eigenvalues: -30.2937 -16.0388 291.0969 20 C Isotropic = 58.8999 Anisotropy = 178.0936 XX= 31.1088 YX= 71.5684 ZX= -24.0877 XY= 80.5923 YY= 136.5531 ZY= 24.2913 XZ= -18.1729 YZ= 29.9080 ZZ= 9.0378 Eigenvalues: -32.7286 31.7993 177.6290 21 C Isotropic = 71.8515 Anisotropy = 165.5583 XX= 27.2696 YX= 74.5688 ZX= 27.0008 XY= 70.4527 YY= 147.9325 ZY= -13.8378 XZ= 33.9554 YZ= -0.7023 ZZ= 40.3524 Eigenvalues: -21.8973 55.2281 182.2237 22 C Isotropic = 63.7634 Anisotropy = 177.4095 XX= 68.3250 YX= 53.2881 ZX= 14.9973 XY= 52.1829 YY= 154.5563 ZY= 18.0654 XZ= 26.7841 YZ= 12.9254 ZZ= -31.5912 Eigenvalues: -35.9257 45.1794 182.0364 23 C Isotropic = 85.2270 Anisotropy = 134.3317 XX= 60.0994 YX= 59.2463 ZX= -34.1147 XY= 59.8260 YY= 141.7134 ZY= 34.6594 XZ= -35.3676 YZ= 32.2981 ZZ= 53.8683 Eigenvalues: -7.0903 87.9899 174.7815 24 C Isotropic = 63.4553 Anisotropy = 177.9000 XX= 10.6465 YX= 77.6051 ZX= 38.3449 XY= 79.2518 YY= 144.1051 ZY= -1.2400 XZ= 26.6703 YZ= 5.5316 ZZ= 35.6142 Eigenvalues: -37.0400 45.3505 182.0553 25 C Isotropic = 70.7206 Anisotropy = 169.7558 XX= 70.9010 YX= 51.3070 ZX= 21.0607 XY= 55.9692 YY= 156.2295 ZY= 8.0105 XZ= 23.5822 YZ= 12.1521 ZZ= -14.9686 Eigenvalues: -20.4836 48.7544 183.8911 26 C Isotropic = 65.2018 Anisotropy = 149.8664 XX= 57.6865 YX= 50.2548 ZX= 28.3913 XY= 54.0811 YY= 120.0775 ZY= 38.6171 XZ= 17.4487 YZ= 45.0493 ZZ= 17.8414 Eigenvalues: 2.3774 28.1153 165.1127 27 C Isotropic = 79.6759 Anisotropy = 151.5120 XX= 51.4173 YX= 74.6879 ZX= -0.8635 XY= 73.1202 YY= 121.5279 ZY= 43.9834 XZ= 8.3381 YZ= 39.7289 ZZ= 66.0827 Eigenvalues: -1.5398 59.8837 180.6839 28 C Isotropic = 39.0970 Anisotropy = 94.3863 XX= 4.5481 YX= 38.8045 ZX= 45.7617 XY= 37.6061 YY= 80.1071 ZY= 0.2318 XZ= 50.5114 YZ= -2.3845 ZZ= 32.6358 Eigenvalues: -39.9775 55.2472 102.0212 29 C Isotropic = 80.5395 Anisotropy = 145.1369 XX= 85.0001 YX= 42.8085 ZX= 28.1984 XY= 45.2609 YY= 134.2777 ZY= 43.6091 XZ= 23.5195 YZ= 45.7567 ZZ= 22.3409 Eigenvalues: 5.1400 59.1811 177.2975 30 C Isotropic = 79.3904 Anisotropy = 144.1407 XX= 54.7012 YX= 70.0127 ZX= 0.7125 XY= 69.9793 YY= 118.7186 ZY= 41.8524 XZ= 3.8696 YZ= 40.1876 ZZ= 64.7512 Eigenvalues: 2.2383 60.4486 175.4841 31 C Isotropic = 43.5981 Anisotropy = 83.0337 XX= 7.7015 YX= 38.4801 ZX= 38.1422 XY= 36.7435 YY= 79.1886 ZY= -3.9650 XZ= 44.8326 YZ= -5.3948 ZZ= 43.9043 Eigenvalues: -30.3099 62.1504 98.9539 32 H Isotropic = 24.0424 Anisotropy = 4.4231 XX= 25.0511 YX= 2.1730 ZX= 1.1870 XY= 2.6864 YY= 23.9460 ZY= -1.5062 XZ= 1.3607 YZ= -1.5250 ZZ= 23.1300 Eigenvalues: 20.5109 24.6251 26.9911 33 H Isotropic = 24.4138 Anisotropy = 7.7754 XX= 22.1746 YX= 3.1034 ZX= 2.2725 XY= 3.3050 YY= 28.2119 ZY= 0.0561 XZ= 0.2119 YZ= -0.8758 ZZ= 22.8550 Eigenvalues: 20.1607 23.4833 29.5975 34 H Isotropic = 25.4111 Anisotropy = 27.0247 XX= 22.3255 YX= -1.5407 ZX= -3.4084 XY= -0.2209 YY= 20.0051 ZY= -16.1700 XZ= -1.7867 YZ= -13.3910 ZZ= 33.9027 Eigenvalues: 10.2412 22.5646 43.4276 35 H Isotropic = 27.6610 Anisotropy = 6.0208 XX= 29.7060 YX= -2.3618 ZX= -1.7622 XY= -2.2120 YY= 26.8686 ZY= -5.0437 XZ= -0.1504 YZ= -3.6039 ZZ= 26.4083 Eigenvalues: 21.6607 29.6473 31.6749 36 H Isotropic = 23.8534 Anisotropy = 5.9515 XX= 25.5164 YX= -1.6436 ZX= -0.0252 XY= -0.2247 YY= 19.7766 ZY= -2.8224 XZ= 1.6065 YZ= -2.8078 ZZ= 26.2673 Eigenvalues: 18.6724 25.0668 27.8211 37 H Isotropic = 23.5239 Anisotropy = 9.1608 XX= 23.5486 YX= -2.2799 ZX= 2.5426 XY= -2.2617 YY= 18.8807 ZY= -0.9059 XZ= 1.7568 YZ= -2.8619 ZZ= 28.1426 Eigenvalues: 17.8627 23.0780 29.6311 38 H Isotropic = 23.6702 Anisotropy = 6.1475 XX= 26.2194 YX= -3.0375 ZX= -0.1941 XY= -3.1644 YY= 21.2073 ZY= -0.8193 XZ= 0.4658 YZ= -1.0664 ZZ= 23.5838 Eigenvalues: 19.5686 23.6734 27.7685 39 H Isotropic = 23.6227 Anisotropy = 7.1437 XX= 22.7249 YX= -1.8800 ZX= 1.4011 XY= -1.7030 YY= 20.7478 ZY= -2.2668 XZ= 0.7605 YZ= -1.7559 ZZ= 27.3954 Eigenvalues: 19.4909 22.9921 28.3852 40 H Isotropic = 23.1759 Anisotropy = 9.9590 XX= 24.8757 YX= -4.3611 ZX= 1.5608 XY= -5.5360 YY= 20.8927 ZY= -3.8250 XZ= 1.2035 YZ= -2.8880 ZZ= 23.7594 Eigenvalues: 16.8855 22.8269 29.8153 41 H Isotropic = 24.2630 Anisotropy = 11.4074 XX= 22.9842 YX= -1.4313 ZX= -4.7942 XY= -0.5661 YY= 20.2488 ZY= -1.0864 XZ= -4.2464 YZ= -0.6683 ZZ= 29.5561 Eigenvalues: 19.1542 21.7670 31.8680 42 H Isotropic = 24.3680 Anisotropy = 3.4117 XX= 25.1340 YX= -2.5556 ZX= -0.5964 XY= -2.3417 YY= 22.3202 ZY= -1.4478 XZ= -0.5711 YZ= -1.4793 ZZ= 25.6496 Eigenvalues: 20.4361 26.0254 26.6424 43 H Isotropic = 24.2379 Anisotropy = 5.6419 XX= 23.7219 YX= -1.5109 ZX= -1.1622 XY= -1.3970 YY= 21.7997 ZY= -2.1357 XZ= -0.8345 YZ= -2.1627 ZZ= 27.1920 Eigenvalues: 20.2153 24.4992 27.9991 44 H Isotropic = 26.9761 Anisotropy = 5.1468 XX= 28.2332 YX= -1.3564 ZX= 2.2557 XY= -2.6082 YY= 28.0451 ZY= -0.5039 XZ= 0.0876 YZ= -0.7320 ZZ= 24.6500 Eigenvalues: 24.3006 26.2204 30.4073 45 H Isotropic = 27.7500 Anisotropy = 8.0653 XX= 26.2366 YX= 4.8731 ZX= -2.5771 XY= 3.8574 YY= 28.1666 ZY= -2.7591 XZ= -0.6962 YZ= -1.0120 ZZ= 28.8468 Eigenvalues: 22.7292 27.3938 33.1268 46 H Isotropic = 30.0312 Anisotropy = 6.7607 XX= 29.9556 YX= -1.9295 ZX= 0.6325 XY= -3.3596 YY= 32.8188 ZY= 1.4137 XZ= 0.1917 YZ= 1.4195 ZZ= 27.3193 Eigenvalues: 26.5529 29.0024 34.5384 47 H Isotropic = 30.6673 Anisotropy = 9.7282 XX= 31.6405 YX= 4.7658 ZX= -0.1902 XY= 6.2220 YY= 31.3305 ZY= 2.1796 XZ= 0.0233 YZ= 1.3422 ZZ= 29.0309 Eigenvalues: 25.4810 29.3681 37.1528 48 H Isotropic = 30.8377 Anisotropy = 7.5328 XX= 26.5884 YX= 3.3370 ZX= 0.0835 XY= 3.3167 YY= 30.1356 ZY= -0.6682 XZ= 1.5115 YZ= -0.0875 ZZ= 35.7891 Eigenvalues: 24.5235 32.1301 35.8596 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00279 -24.79608 -24.78356 -19.22162 -14.49949 Alpha occ. eigenvalues -- -14.43329 -14.42988 -14.41839 -14.40116 -10.35608 Alpha occ. eigenvalues -- -10.35229 -10.34725 -10.34679 -10.32957 -10.31674 Alpha occ. eigenvalues -- -10.31581 -10.31238 -10.31080 -10.30835 -10.30494 Alpha occ. eigenvalues -- -10.29846 -10.29270 -10.29174 -10.29035 -10.28988 Alpha occ. eigenvalues -- -10.28341 -10.28246 -10.28102 -10.27987 -10.27738 Alpha occ. eigenvalues -- -10.25687 -8.06521 -6.03008 -6.02614 -6.02329 Alpha occ. eigenvalues -- -1.31230 -1.30322 -1.16898 -1.11932 -1.07135 Alpha occ. eigenvalues -- -1.00006 -0.99008 -0.96703 -0.96543 -0.92946 Alpha occ. eigenvalues -- -0.91125 -0.89875 -0.88478 -0.86111 -0.85018 Alpha occ. 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C -0.126123 15 C -0.309303 16 C 0.090163 17 C -0.344003 18 C 0.256597 19 C 0.235169 20 C 0.096327 21 C -0.134204 22 C -0.092763 23 C 0.078290 24 C -0.089263 25 C -0.125701 26 C -0.010894 27 C -0.162569 28 C 0.343667 29 C -0.147092 30 C -0.138825 31 C 0.305208 32 H 0.132502 33 H 0.160040 34 H 0.340004 35 H 0.136981 36 H 0.177510 37 H 0.128468 38 H 0.140481 39 H 0.139715 40 H 0.133660 41 H 0.141170 42 H 0.136759 43 H 0.139557 44 H 0.153887 45 H 0.153626 46 H 0.126770 47 H 0.123204 48 H 0.125701 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288906 2 F -0.297868 3 F -0.302338 4 O -0.259765 5 N -0.258616 6 N -0.291265 7 N -0.502383 8 N -0.515497 9 N -0.500075 10 C 0.329070 11 C 0.432020 12 C 0.236969 13 C 0.266185 14 C 0.010858 15 C 0.066373 16 C 0.090163 17 C -0.166494 18 C 0.256597 19 C 0.235169 20 C 0.096327 21 C -0.005736 22 C 0.047718 23 C 0.078290 24 C 0.050452 25 C 0.007959 26 C -0.010894 27 C -0.021399 28 C 0.343667 29 C -0.010333 30 C 0.000732 31 C 0.305208 Electronic spatial extent (au): = 99901.9129 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3544 Y= 0.6106 Z= -2.9198 Tot= 11.7397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.0534 YY= -194.1762 ZZ= -228.1500 XY= -92.8786 XZ= -85.5070 YZ= -6.4760 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4064 YY= 13.2837 ZZ= -20.6901 XY= -92.8786 XZ= -85.5070 YZ= -6.4760 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.4645 YYY= -5049.0395 ZZZ= -3838.2124 XYY= -962.9054 XXY= -1669.5506 XXZ= -1204.5180 XZZ= -952.4041 YZZ= -1538.1329 YYZ= -1193.1828 XYZ= -535.8041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4074.2749 YYYY= -92594.7683 ZZZZ= -58037.0611 XXXY= -2155.3609 XXXZ= -2759.0676 YYYX= -11294.2126 YYYZ= -26934.6283 ZZZX= -11885.0417 ZZZY= -23632.6092 XXYY= -16043.0359 XXZZ= -10793.2548 YYZZ= -21460.5076 XXYZ= -8411.2594 YYXZ= -4772.1380 ZZXY= -5159.9852 N-N= 3.121449976067D+03 E-N=-1.044330652644D+04 KE= 1.781592101861D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\28-Feb-2024\0\\# cam-b3lyp/6-31G(d,p) nmr=giao nosymm scrf( cpcm, solvent=dmso)\\gaussian input\\0,1\S,0,-2.978128,7.926437,6.6737 93\F,0,-1.988856,10.819391,2.821667\F,0,2.368161,9.3755,-0.054385\O,0, 1.084416,8.41827,4.470434\N,0,1.125774,11.197751,5.089112\N,0,2.14373, 10.918684,5.934782\N,0,2.701431,12.623938,4.566425\N,0,-0.492437,7.381 492,6.490001\N,0,3.769473,4.254674,11.989872\C,0,3.060353,11.797181,5. 582714\C,0,1.479447,12.213714,4.28423\C,0,-0.101784,10.427958,5.116085 \C,0,-0.055052,9.191341,4.179922\C,0,-1.351271,8.339405,4.374015\C,0,- 1.36923,7.118132,3.444035\C,0,-1.478483,7.879635,5.803457\C,0,-2.19390 1,7.228575,8.034224\C,0,-0.874597,7.012627,7.765499\C,0,2.985458,4.722 422,11.27844\C,0,0.120966,6.429658,8.682222\C,0,-0.114463,6.371247,10. 060156\C,0,0.818252,5.809942,10.9141\C,0,2.013893,5.301713,10.397124\C ,0,2.264364,5.361649,9.023622\C,0,1.322389,5.922132,8.177876\C,0,0.070 071,9.649267,2.730203\C,0,1.179242,9.294628,1.966536\C,0,1.283838,9.73 3959,0.658683\C,0,0.321198,10.524514,0.058042\C,0,-0.790605,10.885545, 0.808426\C,0,-0.892532,10.445718,2.114775\H,0,4.019143,11.848617,6.079 482\H,0,0.823869,12.619178,3.527247\H,0,0.912123,7.97286,5.323124\H,0, -2.207684,8.975042,4.140846\H,0,-2.74417,7.002764,8.934831\H,0,-1.0275 26,6.782029,10.475306\H,0,0.628935,5.770775,11.980353\H,0,3.191586,4.9 67399,8.624407\H,0,1.511092,5.963215,7.112414\H,0,1.954126,8.677053,2. 399301\H,0,0.441639,10.846948,-0.96892\H,0,-1.578959,11.50257,0.394468 \H,0,-0.92982,11.080969,4.841718\H,0,-0.239764,10.104707,6.147101\H,0, -0.487248,6.499168,3.616924\H,0,-2.260342,6.514485,3.62747\H,0,-1.3774 76,7.428135,2.397801\\Version=ES64L-G16RevA.03\HF=-1794.7784174\RMSD=5 .663e-09\Dipole=-4.4671611,0.2402431,-1.1487239\Quadrupole=5.5065069,9 .8760879,-15.3825949,-69.0529924,-63.5723331,-4.8147526\PG=C01 [X(C22H 17F2N5O1S1)]\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 39 minutes 17.7 seconds. Elapsed time: 0 days 0 hours 10 minutes 5.2 seconds. File lengths (MBytes): RWF= 292 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 12:30:37 2024.