Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_water_UV.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_water_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-4500.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= 4502. 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 5-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=wat er) ---------------------------------------------------------------------- 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=1,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=1/2; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99285 7.9283 6.67799 F -2.00614 10.81279 2.83572 F 2.4128 9.46805 0.00065 O 1.07295 8.39332 4.47226 N 1.11713 11.17052 5.08392 N 2.15294 10.90739 5.91264 N 2.69791 12.55308 4.46082 N -0.51152 7.3582 6.48646 N 3.79005 4.28069 11.97768 C 3.07167 11.76102 5.50052 C 1.46215 12.14698 4.22711 C -0.1047 10.39638 5.14573 C -0.06438 9.16915 4.194 C -1.36531 8.31993 4.37268 C -1.37436 7.10479 3.43397 C -1.49957 7.85971 5.80086 C -2.2092 7.23588 8.04102 C -0.89098 7.00702 7.76557 C 2.99794 4.74315 11.26774 C 0.10964 6.42852 8.6814 C -0.10827 6.39791 10.06427 C 0.83299 5.84282 10.91621 C 2.01751 5.31524 10.38919 C 2.25111 5.348 9.01005 C 1.30037 5.90192 8.16708 C 0.06293 9.65225 2.75188 C 1.18842 9.32484 1.99779 C 1.31392 9.79879 0.70215 C 0.35392 10.59952 0.1061 C -0.77459 10.93228 0.84701 C -0.8985 10.45777 2.14154 H 4.04334 11.81858 5.97039 H 0.79135 12.52668 3.46995 H 0.90345 7.94542 5.32079 H -2.21972 8.95777 4.13644 H -2.75769 7.02234 8.94628 H -1.01132 6.82507 10.48608 H 0.65848 5.8246 11.98578 H 3.16964 4.93932 8.60471 H 1.47501 5.92354 7.0979 H 1.96145 8.70452 2.43087 H 0.48652 10.95281 -0.9092 H -1.55769 11.55568 0.43247 H -0.94633 11.04515 4.90153 H -0.2095 10.0618 6.17812 H -0.49554 6.48236 3.61508 H -2.27128 6.50391 3.60034 H -1.36552 7.42724 2.39041 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992845 7.928299 6.677986 2 9 0 -2.006144 10.812790 2.835724 3 9 0 2.412797 9.468055 0.000652 4 8 0 1.072945 8.393323 4.472263 5 7 0 1.117132 11.170519 5.083922 6 7 0 2.152940 10.907391 5.912638 7 7 0 2.697905 12.553085 4.460815 8 7 0 -0.511522 7.358198 6.486456 9 7 0 3.790053 4.280691 11.977684 10 6 0 3.071666 11.761018 5.500524 11 6 0 1.462148 12.146979 4.227111 12 6 0 -0.104701 10.396384 5.145730 13 6 0 -0.064376 9.169149 4.194004 14 6 0 -1.365313 8.319927 4.372684 15 6 0 -1.374360 7.104794 3.433968 16 6 0 -1.499572 7.859713 5.800862 17 6 0 -2.209196 7.235884 8.041025 18 6 0 -0.890982 7.007017 7.765565 19 6 0 2.997939 4.743148 11.267745 20 6 0 0.109637 6.428523 8.681399 21 6 0 -0.108266 6.397908 10.064270 22 6 0 0.832988 5.842818 10.916213 23 6 0 2.017510 5.315242 10.389186 24 6 0 2.251109 5.348003 9.010049 25 6 0 1.300372 5.901920 8.167084 26 6 0 0.062934 9.652253 2.751875 27 6 0 1.188418 9.324837 1.997788 28 6 0 1.313922 9.798788 0.702153 29 6 0 0.353917 10.599517 0.106102 30 6 0 -0.774589 10.932280 0.847007 31 6 0 -0.898504 10.457766 2.141542 32 1 0 4.043337 11.818577 5.970393 33 1 0 0.791354 12.526677 3.469948 34 1 0 0.903454 7.945418 5.320787 35 1 0 -2.219720 8.957774 4.136441 36 1 0 -2.757686 7.022341 8.946281 37 1 0 -1.011323 6.825067 10.486080 38 1 0 0.658481 5.824598 11.985776 39 1 0 3.169639 4.939322 8.604711 40 1 0 1.475011 5.923539 7.097901 41 1 0 1.961453 8.704517 2.430865 42 1 0 0.486520 10.952814 -0.909199 43 1 0 -1.557686 11.555682 0.432466 44 1 0 -0.946327 11.045148 4.901526 45 1 0 -0.209497 10.061801 6.178125 46 1 0 -0.495538 6.482357 3.615080 47 1 0 -2.271278 6.503909 3.600340 48 1 0 -1.365516 7.427244 2.390409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904778 0.000000 3 F 8.728035 5.419685 0.000000 4 O 4.648883 4.244157 4.790152 0.000000 5 N 5.472197 3.864870 5.515140 2.844099 0.000000 6 N 5.994985 5.174392 6.090221 3.092185 1.352370 7 N 7.660883 5.272345 5.430631 4.465898 2.190569 8 N 2.553167 5.243658 7.420835 2.763873 4.376461 9 N 9.348773 12.642771 13.124590 8.979296 10.106344 10 C 7.270106 5.812439 5.995030 4.048898 2.083854 11 C 6.606891 3.968005 5.093459 3.781734 1.344111 12 C 4.096416 3.020763 5.802708 2.419227 1.447750 13 C 4.035568 2.883911 4.879542 1.404576 2.488654 14 C 2.848974 2.997879 5.891263 2.441394 3.846332 15 C 3.717702 3.808711 5.631627 2.954262 5.045790 16 C 1.733181 4.215367 7.178846 2.944106 4.280488 17 C 1.717970 6.319070 9.539025 4.984795 5.940561 18 C 2.539570 6.326992 8.790082 4.077339 5.344013 19 C 8.191494 11.531712 12.231702 7.950343 9.115273 20 C 3.986024 7.607249 9.481491 4.743967 6.036838 21 C 4.704233 8.680150 10.819333 6.053716 7.005946 22 C 6.078552 9.902302 11.609807 6.934490 7.904477 23 C 6.760527 10.171903 11.194809 6.736228 7.952407 24 C 6.292495 9.279568 9.908088 5.590487 7.113513 25 C 4.975474 7.967000 8.980279 4.462120 6.107176 26 C 5.265373 2.373807 3.622846 2.358975 2.975720 27 C 6.429427 3.622343 2.346949 2.646522 3.596644 28 C 7.599839 4.074698 1.344996 4.030773 4.595680 29 C 7.843843 3.614721 2.351662 4.944457 5.068257 30 C 6.924224 2.342221 3.608282 4.796057 4.646161 31 C 5.600339 1.354547 4.065422 3.685213 3.637087 32 H 8.071109 6.887233 6.619775 4.774933 3.125458 33 H 6.764374 3.341503 4.901047 4.262458 2.133122 34 H 4.125946 4.781540 5.735885 0.974340 3.240839 35 H 2.849034 2.275646 6.230999 3.357532 4.114431 36 H 2.453818 7.229884 10.617895 6.047327 6.865815 37 H 4.432283 8.684443 11.342583 6.555120 7.252350 38 H 6.777195 10.756660 12.648937 7.951290 8.742129 39 H 7.114946 9.724586 9.752541 5.779565 7.445573 40 H 4.914990 7.361343 7.988365 3.627046 5.631606 41 H 6.571577 4.511159 2.587013 2.248020 3.719241 42 H 8.878009 4.500825 2.596706 5.987906 6.030138 43 H 7.363702 2.555123 4.506594 5.765474 5.379502 44 H 4.130229 2.333397 6.147317 3.360640 2.075295 45 H 3.542417 3.868277 6.737220 2.708956 2.046089 46 H 4.208169 4.652094 5.516964 2.616619 5.170790 47 H 3.467196 4.384220 6.609423 3.938777 5.954795 48 H 4.613304 3.474281 4.914417 3.348659 5.237429 6 7 8 9 10 6 N 0.000000 7 N 2.261213 0.000000 8 N 4.474974 6.433544 0.000000 9 N 9.131160 11.230699 7.624184 0.000000 10 C 1.320066 1.359435 5.761608 9.920936 0.000000 11 C 2.203355 1.321603 5.650879 11.285788 2.088323 12 C 2.438487 3.602092 3.345687 9.962249 3.475257 13 C 3.300254 4.376346 2.955473 9.966911 4.273118 14 C 4.630824 5.868316 2.474250 10.036396 5.727121 15 C 5.748512 6.879072 3.182198 10.375057 6.761525 16 C 4.758327 6.437568 1.302996 8.884968 6.017192 17 C 6.085904 8.072804 2.305156 7.760247 7.403951 18 C 5.283154 7.386498 1.379651 6.861989 6.590411 19 C 8.209086 10.364335 6.481939 1.159881 9.083874 20 C 5.648131 7.875450 2.463313 5.387406 6.879468 21 C 6.533340 8.784048 3.726329 4.831216 7.726752 22 C 7.240714 9.496197 4.871019 3.508731 8.328653 23 C 7.164493 9.380559 5.079466 2.595290 8.158326 24 C 6.364777 8.532782 4.247533 3.509182 7.356415 25 C 5.555550 7.741287 2.868487 4.831932 6.676605 26 C 3.991731 4.275322 4.420383 11.307548 4.588511 27 C 4.331377 4.332048 5.187061 11.480864 4.663771 28 C 5.392783 4.860977 6.538110 12.795242 5.473972 29 C 6.086635 5.317352 7.208609 13.880528 6.151019 30 C 5.850783 5.267336 6.681815 13.746693 6.093907 31 C 4.871821 4.764824 5.351201 12.525514 5.361294 32 H 2.099332 2.151398 6.395940 9.642169 1.080849 33 H 3.231523 2.148826 6.124539 12.221704 3.147903 34 H 3.268759 5.018984 1.925037 8.128773 4.392295 35 H 5.106470 6.100370 3.316497 10.930580 6.141471 36 H 6.957791 8.970619 3.347953 7.718739 8.264965 37 H 6.898862 9.103427 4.065836 5.634886 8.117277 38 H 8.059231 10.298389 5.827809 3.491484 9.117184 39 H 6.625616 8.681232 4.887628 3.492228 7.495406 40 H 5.167516 7.238824 2.525554 5.645410 6.259160 41 H 4.124568 4.412996 4.937206 10.679689 4.471865 42 H 7.022569 6.023964 8.283300 14.882954 6.958500 43 H 6.649911 5.944112 7.440707 14.656598 6.867188 44 H 3.262940 3.968441 4.036664 10.874888 4.124989 45 H 2.523215 4.196265 2.737838 9.113315 3.756662 46 H 5.645718 6.911374 3.002025 9.651257 6.644103 47 H 6.656657 7.875641 3.486577 10.576499 7.732719 48 H 6.074294 6.860920 4.184695 11.331219 6.938515 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346467 1.553549 0.000000 14 C 4.760468 2.549199 1.563823 0.000000 15 C 5.839391 3.921317 2.560327 1.535519 0.000000 16 C 5.443264 2.968091 2.521191 1.506491 2.487522 17 C 7.221050 4.774976 4.810129 3.917144 4.683920 18 C 6.669114 4.355408 4.256071 3.668837 4.359581 19 C 10.331790 8.891823 8.888480 8.909163 9.276984 20 C 7.373649 5.318911 5.260991 4.931319 5.495009 21 C 8.342089 6.338758 6.491666 6.137465 6.787016 22 C 9.213163 7.410310 7.553664 7.333919 7.902465 23 C 9.216953 7.603658 7.587300 7.527943 7.942439 24 C 8.350151 6.780041 6.569392 6.589081 6.879173 25 C 7.385819 5.594910 5.321906 5.229733 5.568077 26 C 3.218350 2.512444 1.526215 2.538110 3.003433 27 C 3.606840 3.567900 2.533199 3.629258 3.682259 28 C 4.238077 4.702658 3.806465 4.778925 4.684792 29 C 4.539331 5.064528 4.351076 5.133810 5.125887 30 C 4.231263 4.383486 3.849081 4.427611 4.658513 31 C 3.574313 3.107899 2.562987 3.125102 3.624807 32 H 3.131999 4.461941 5.200801 6.636770 7.616078 33 H 1.080477 2.854699 3.539707 4.812784 5.838530 34 H 4.377371 2.655985 1.924540 2.487260 3.074926 35 H 4.871899 2.749831 2.166449 1.092095 2.154446 36 H 8.144905 5.732947 5.869143 4.953809 5.683835 37 H 8.579947 6.488113 6.780977 6.303453 7.066989 38 H 10.040680 8.262560 8.510009 8.263267 8.882835 39 H 8.604024 7.243299 6.914089 7.064300 7.216216 40 H 6.853671 5.129601 4.619125 4.608354 4.789435 41 H 3.914888 3.808136 2.725532 3.871168 3.833142 42 H 5.362794 6.109118 5.433933 6.185440 6.093704 43 H 4.885526 5.066557 4.698370 5.102199 5.371501 44 H 2.733060 1.090351 2.190387 2.807499 4.226503 45 H 3.308900 1.090306 2.180510 2.762183 4.198952 46 H 6.024538 4.220812 2.782068 2.169593 1.092043 47 H 6.795259 4.715257 3.510891 2.171453 1.092339 48 H 5.800436 4.242315 2.824917 2.174005 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226551 1.365997 0.000000 19 C 7.734817 6.613600 5.702111 0.000000 20 C 3.596575 2.537498 1.474668 4.227524 0.000000 21 C 4.716911 3.034737 2.503538 3.719555 1.400268 22 C 5.972899 4.411601 3.775449 2.453541 2.420884 23 C 6.316401 5.202669 4.266710 1.435409 2.792116 24 C 5.538518 4.939375 3.764811 2.453731 2.421040 25 C 4.155917 3.756650 2.486863 3.720025 1.399886 26 C 3.866645 6.243118 5.748419 10.258343 6.749361 27 C 4.882136 7.240733 6.554651 10.497540 7.363631 28 C 6.137800 8.534628 7.908690 11.833307 8.745133 29 C 6.585760 8.991473 8.551211 12.879060 9.539003 30 C 5.874261 8.214337 7.955356 12.693664 9.079834 31 C 4.527890 6.848528 6.598285 11.451057 7.747314 32 H 6.813603 8.023887 7.121886 8.900365 7.202516 33 H 5.697548 7.608583 7.193694 11.236458 8.050555 34 H 2.452010 4.194249 3.174514 7.071613 3.771582 35 H 2.120059 4.267410 4.329150 9.789920 5.699093 36 H 3.489657 1.079783 2.208825 6.611440 2.940123 37 H 4.822877 2.753537 2.729247 4.584710 2.161174 38 H 6.859449 5.077042 4.648562 2.675475 3.403654 39 H 6.179950 5.875696 4.633376 2.675764 3.404000 40 H 3.778786 4.023073 2.686563 4.593499 2.150981 41 H 4.904005 7.143185 6.283066 9.739466 6.904965 42 H 7.650932 10.059272 9.629037 13.897667 10.610882 43 H 6.517917 8.773556 8.655009 13.585566 9.854574 44 H 3.355873 5.095271 4.950988 9.787808 6.059350 45 H 2.579886 3.931285 3.509429 8.029941 4.423679 46 H 2.771793 4.805561 4.202163 8.590257 5.102619 47 H 2.697412 4.501036 4.416722 9.468581 5.611738 48 H 3.440376 5.716457 5.412400 10.249449 6.538354 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407625 1.399709 0.000000 24 C 2.789325 2.426802 1.399164 0.000000 25 C 2.414452 2.789203 2.407533 1.386115 0.000000 26 C 8.005697 9.042190 8.997697 7.904392 6.702294 27 C 8.678504 9.580662 9.337013 8.131195 7.056140 28 C 10.061702 10.963942 10.697468 9.471480 8.420864 29 C 10.818144 11.820076 11.680450 10.509901 9.377773 30 C 10.293807 11.396308 11.419287 10.342836 9.121048 31 C 8.937368 10.064326 10.147528 9.121739 7.867525 32 H 7.961111 8.395068 8.119302 7.370205 6.881580 33 H 9.047442 10.006126 10.068968 9.184605 8.136928 34 H 5.091070 5.977849 5.817870 4.708863 3.526306 35 H 6.793402 8.061469 8.385641 7.534641 6.162416 36 H 2.942659 4.262024 5.272443 5.281619 4.281393 37 H 1.084389 2.133380 3.385674 3.873480 3.402040 38 H 2.146805 1.083859 2.157661 3.408601 3.873036 39 H 3.873299 3.408707 2.157097 1.083982 2.147620 40 H 3.395753 3.872753 3.390706 2.142400 1.083567 41 H 8.238510 9.025735 8.650156 7.391600 6.418394 42 H 11.896132 12.886911 12.719263 11.529057 10.418867 43 H 11.021574 12.176251 12.282565 11.252428 9.997892 44 H 6.996650 8.149028 8.469390 7.717579 6.493406 45 H 5.341955 6.429313 6.724762 6.024472 4.851832 46 H 6.461359 7.448526 7.318885 6.159263 4.927772 47 H 6.817056 7.974679 8.117577 7.145142 5.828741 48 H 7.844001 8.946125 8.937889 7.824503 6.542442 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405785 1.385298 0.000000 29 C 2.825260 2.428925 1.384938 0.000000 30 C 2.443038 2.785959 2.380686 1.390395 0.000000 31 C 1.394891 2.378957 2.720463 2.394090 1.384319 32 H 5.558365 5.490983 6.267664 7.034759 7.088513 33 H 3.050990 3.546364 3.921115 3.901379 3.445881 34 H 3.196728 3.609200 4.993520 5.877004 5.634881 35 H 2.758593 4.040294 4.998826 5.055943 4.099689 36 H 7.296780 8.315935 9.604806 10.031302 9.209698 37 H 8.304513 9.118049 10.486897 11.128985 10.480313 38 H 10.013518 10.596811 11.980982 12.807001 12.337515 39 H 8.131361 8.173702 9.460894 10.592094 10.566667 40 H 5.897899 6.136947 7.479913 8.485686 8.319968 41 H 2.146072 1.081636 2.145966 3.402899 3.867488 42 H 3.908241 3.404929 2.147749 1.083161 2.162193 43 H 3.410148 3.868849 3.377209 2.162173 1.083381 44 H 2.753137 3.993532 4.929186 4.988518 4.059724 45 H 3.461378 4.469060 5.690013 6.121767 5.431195 46 H 3.332455 3.678455 4.770535 5.475902 5.248039 47 H 4.010051 4.742921 5.666513 5.989604 5.425071 48 H 2.668669 3.205868 3.956491 4.270577 3.875121 31 32 33 34 35 31 C 0.000000 32 H 6.397945 0.000000 33 H 2.983400 4.162814 0.000000 34 H 4.434698 5.028142 4.942277 0.000000 35 H 2.824041 7.125550 4.716762 3.490237 0.000000 36 H 7.846220 8.838196 8.537191 5.234522 5.212472 37 H 9.101678 8.418798 9.218683 5.621549 6.806363 38 H 10.990878 9.141656 10.837659 6.998569 8.928208 39 H 9.422079 7.418027 9.465199 4.995635 8.072087 40 H 7.124485 6.528326 7.565108 2.751873 5.623866 41 H 3.367038 5.153627 4.130101 3.169739 4.522758 42 H 3.386796 7.792899 4.663357 6.930439 6.063201 43 H 2.135622 7.880940 3.960697 6.556439 4.572400 44 H 2.822201 5.161145 2.695158 3.633978 2.562033 45 H 4.114064 4.606084 3.796253 2.540229 3.070561 46 H 4.258823 7.390814 6.181501 2.647105 3.061423 47 H 4.432334 8.587037 6.757992 3.888034 2.512273 48 H 3.076378 7.832993 5.641073 3.742171 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726872 2.457290 0.000000 39 H 6.291965 4.957421 4.303630 0.000000 40 H 4.747589 4.298182 4.956595 2.472028 0.000000 41 H 8.218919 8.789552 10.064194 7.331629 5.454511 42 H 11.095223 12.212052 13.878348 11.570467 9.507070 43 H 9.719888 11.124405 13.085706 11.528634 9.238307 44 H 5.985319 7.000039 8.945175 8.242322 6.076004 45 H 4.836763 5.447738 7.241276 6.598990 4.561663 46 H 5.816408 6.898850 8.475433 6.380509 4.040468 47 H 5.393000 7.007428 8.908450 7.556139 5.157950 48 H 6.714279 8.125759 9.936604 8.085477 5.700018 41 42 43 44 45 41 H 0.000000 42 H 4.287924 0.000000 43 H 4.950463 2.518391 0.000000 44 H 4.476372 5.985491 4.539483 0.000000 45 H 4.538414 7.176943 6.087848 1.771890 0.000000 46 H 3.518120 6.435723 6.082419 4.762060 4.411739 47 H 4.911859 6.908990 6.005418 4.906265 4.853299 48 H 3.563956 5.171759 4.573234 4.423874 4.756476 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774681 1.771125 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): 0.2318845 0.0729692 0.0655491 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 3126.4636782778 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 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4212216168 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.89D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3001 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2847 2398. Error on total polarization charges = 0.02047 SCF Done: E(RwB97XD) = -1795.39912258 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0034 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 0.14231808D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3001 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2847 2398. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 7 New state 4 was old state 13 New state 5 was old state 16 New state 6 was old state 12 New state 7 was old state 10 New state 8 was old state 35 New state 9 was old state 2 New state 10 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 152 NMult 140 NNew 12 Iteration 8 Dimension 162 NMult 152 NNew 10 Iteration 9 Dimension 168 NMult 162 NNew 6 Iteration 10 Dimension 172 NMult 168 NNew 4 Iteration 11 Dimension 174 NMult 172 NNew 2 Iteration 12 Dimension 176 NMult 174 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 -1.8647 1.0454 -1.4723 6.7376 0.7549 2 -0.0848 -0.1269 0.6180 0.4052 0.0488 3 -0.1650 0.5926 -1.0920 1.5708 0.2015 4 0.0697 0.2588 -0.4510 0.2752 0.0356 5 0.0993 0.1060 -0.2693 0.0936 0.0132 6 -0.0803 -0.0081 0.5614 0.3217 0.0466 7 0.6891 -0.4662 0.2551 0.7572 0.1099 8 0.6998 -0.0657 -1.2201 1.9827 0.2931 9 -0.2312 0.1172 -0.0960 0.0764 0.0114 10 -0.1234 -0.2110 0.3441 0.1781 0.0275 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3134 -0.1751 0.2469 0.1899 0.7531 2 0.0156 0.0231 -0.1113 0.0132 0.0486 3 0.0311 -0.1147 0.2119 0.0590 0.2046 4 -0.0150 -0.0499 0.0874 0.0104 0.0356 5 -0.0211 -0.0227 0.0570 0.0042 0.0133 6 0.0184 0.0045 -0.1212 0.0151 0.0462 7 -0.1506 0.1017 -0.0560 0.0362 0.1108 8 -0.1550 0.0163 0.2723 0.0984 0.2958 9 0.0513 -0.0267 0.0204 0.0038 0.0112 10 0.0288 0.0501 -0.0796 0.0097 0.0279 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.8294 5.0551 -3.7280 2 -1.8100 -0.0634 -0.3004 3 4.5627 0.8901 -0.3507 4 2.2104 1.0666 0.7124 5 0.5947 -0.0423 -0.4476 6 -1.1785 0.6721 -0.1256 7 -2.6282 -2.9866 1.6631 8 2.8847 -3.5538 1.9359 9 0.8414 1.1021 -0.6888 10 -1.3967 0.0324 0.0952 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0690 -4.2593 8.2992 3.5113 5.7032 0.0066 2 -0.0540 0.7111 -3.3043 0.2520 0.1142 -1.1430 3 0.7741 -3.6087 3.2424 0.2422 0.3408 2.4689 4 0.8251 -1.1022 2.6289 -0.8955 0.3515 -0.0688 5 -0.1227 -0.7165 1.5625 -0.4406 -0.2157 0.6535 6 -0.0745 0.0932 -4.0778 0.3015 0.1010 -1.2468 7 -0.7032 2.3983 -1.4172 -1.4250 -2.8344 1.0021 8 -0.1198 0.0854 8.4224 -1.7147 -2.2644 3.8550 9 0.1329 -0.6392 -0.9419 0.8241 0.5724 0.5487 10 0.2208 1.6713 -1.9466 0.4234 0.4394 -0.7281 <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 1 126.1754 88.3188 -123.6214 30.2909 89.67 2 2.5244 30.3484 -18.0184 4.9515 88.97 3 -158.0546 170.7180 -139.8694 -42.4020 91.75 4 -94.1463 197.3753 -191.3496 -29.3735 95.34 5 -91.0976 -44.6692 11.8572 -41.3032 140.09 6 -30.5415 11.8082 7.6823 -3.6836 91.16 7 -46.8290 116.6637 -73.6626 -1.2760 90.08 8 62.4325 -81.1352 88.3030 23.2001 89.20 9 -18.0510 64.3113 -47.0418 -0.2605 90.15 10 -94.3221 -53.7174 6.6634 -47.1254 109.60 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 7686.8879 -3737.2067 -3881.3430 22.7794 2 -108.5946 -5.6854 131.2774 5.6658 3 532.5134 -373.0349 -270.8242 -37.1152 4 -109.0070 -195.1976 227.2107 -25.6646 5 -41.7408 3.1683 -85.2542 -41.2756 6 -66.9151 3.8658 49.8705 -4.3929 7 1280.6908 -984.5405 -299.9936 -1.2811 8 -1427.5758 -165.0902 1670.3178 25.8839 9 137.5502 -91.3499 -46.7549 -0.1849 10 -121.8976 4.8292 -23.1696 -46.7460 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5845 -0.1831 -0.3635 1.1310 0.7540 2 -0.0013 -0.0029 -0.0688 0.0731 0.0487 3 -0.0051 -0.0680 -0.2314 0.3045 0.2030 4 -0.0010 -0.0129 -0.0394 0.0534 0.0356 5 -0.0021 -0.0024 -0.0153 0.0199 0.0132 6 -0.0015 -0.0000 -0.0681 0.0696 0.0464 7 -0.1038 -0.0474 -0.0143 0.1655 0.1103 8 -0.1085 -0.0011 -0.3322 0.4417 0.2945 9 -0.0119 -0.0031 -0.0020 0.0169 0.0113 10 -0.0036 -0.0106 -0.0274 0.0415 0.0277 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5732 eV 271.11 nm f=0.7549 =0.000 113 -> 114 0.67900 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.23106057 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 4.9182 eV 252.09 nm f=0.0488 =0.000 109 -> 114 0.50768 113 -> 115 -0.33033 113 -> 116 -0.17672 113 -> 117 0.18088 113 -> 118 -0.12263 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2353 eV 236.82 nm f=0.2015 =0.000 109 -> 114 0.13921 110 -> 121 0.18308 112 -> 115 -0.19075 112 -> 116 0.44636 113 -> 115 0.33057 113 -> 117 0.12647 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2797 eV 234.83 nm f=0.0356 =0.000 108 -> 115 0.10028 109 -> 114 0.18332 110 -> 121 -0.15491 112 -> 115 0.16399 112 -> 116 -0.30832 113 -> 115 0.40888 113 -> 116 0.12220 113 -> 117 0.19516 113 -> 118 -0.15860 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7619 eV 215.18 nm f=0.0132 =0.000 103 -> 114 -0.10039 103 -> 115 0.12561 107 -> 114 0.32913 107 -> 115 -0.44266 107 -> 117 -0.19317 107 -> 118 0.16281 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.9094 eV 209.81 nm f=0.0466 =0.000 108 -> 114 0.17893 109 -> 114 0.10942 113 -> 118 0.21656 113 -> 119 0.15105 113 -> 124 -0.26323 113 -> 125 0.24390 113 -> 128 -0.19034 113 -> 131 -0.22042 113 -> 136 -0.11204 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.9218 eV 209.37 nm f=0.1099 =0.000 104 -> 115 -0.17930 106 -> 114 0.10159 108 -> 114 0.44683 109 -> 114 -0.19682 110 -> 114 0.18002 111 -> 114 0.11448 112 -> 114 -0.10564 113 -> 117 0.19664 113 -> 118 -0.14516 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0349 eV 205.45 nm f=0.2931 =0.000 108 -> 114 -0.21032 109 -> 114 -0.29872 112 -> 121 0.11390 113 -> 115 -0.10147 113 -> 116 -0.18706 113 -> 117 0.36326 113 -> 118 -0.11874 113 -> 119 0.12143 113 -> 124 -0.12491 113 -> 125 0.12555 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0657 eV 204.40 nm f=0.0114 =0.000 110 -> 115 0.17906 110 -> 116 -0.38233 112 -> 120 -0.14888 112 -> 121 0.39789 112 -> 122 -0.10002 112 -> 123 0.11875 113 -> 117 -0.12288 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2927 eV 197.03 nm f=0.0275 =0.000 102 -> 114 -0.11997 103 -> 114 -0.14579 107 -> 114 0.47905 107 -> 115 0.27321 107 -> 133 -0.14177 107 -> 135 0.11214 108 -> 114 0.10389 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07081 -24.83835 -24.83192 -19.25766 -14.53227 Alpha occ. eigenvalues -- -14.46871 -14.45665 -14.44900 -14.43732 -10.38897 Alpha occ. eigenvalues -- -10.38570 -10.38147 -10.37539 -10.36059 -10.34619 Alpha occ. eigenvalues -- -10.34542 -10.34382 -10.34179 -10.33984 -10.33244 Alpha occ. eigenvalues -- -10.33017 -10.32538 -10.32316 -10.31990 -10.31952 Alpha occ. eigenvalues -- -10.31329 -10.31179 -10.31146 -10.30933 -10.30878 Alpha occ. eigenvalues -- -10.28281 -8.11056 -6.05865 -6.05500 -6.05217 Alpha occ. eigenvalues -- -1.35111 -1.34641 -1.19914 -1.15354 -1.09494 Alpha occ. eigenvalues -- -1.02912 -1.02034 -0.99337 -0.99253 -0.95834 Alpha occ. eigenvalues -- -0.93655 -0.92033 -0.91121 -0.88764 -0.87632 Alpha occ. eigenvalues -- -0.86826 -0.85055 -0.83906 -0.78186 -0.76633 Alpha occ. eigenvalues -- -0.75033 -0.74149 -0.73308 -0.73241 -0.71221 Alpha occ. eigenvalues -- -0.70042 -0.69339 -0.66548 -0.66351 -0.64916 Alpha occ. eigenvalues -- -0.64295 -0.63909 -0.62414 -0.61853 -0.60221 Alpha occ. eigenvalues -- -0.59093 -0.58574 -0.57874 -0.57431 -0.57024 Alpha occ. eigenvalues -- -0.56005 -0.55718 -0.54701 -0.54402 -0.54081 Alpha occ. eigenvalues -- -0.53195 -0.53111 -0.52898 -0.52275 -0.51941 Alpha occ. eigenvalues -- -0.51338 -0.50485 -0.50064 -0.49609 -0.48664 Alpha occ. eigenvalues -- -0.47910 -0.47672 -0.47142 -0.46501 -0.46183 Alpha occ. eigenvalues -- -0.45683 -0.45428 -0.45057 -0.44171 -0.43537 Alpha occ. eigenvalues -- -0.43312 -0.43152 -0.39622 -0.38712 -0.38409 Alpha occ. eigenvalues -- -0.38131 -0.37741 -0.37342 -0.35823 -0.35324 Alpha occ. eigenvalues -- -0.35083 -0.33167 -0.31342 Alpha virt. eigenvalues -- -0.01454 0.02013 0.02876 0.03579 0.03848 Alpha virt. eigenvalues -- 0.04421 0.04703 0.04725 0.05194 0.05313 Alpha virt. eigenvalues -- 0.05549 0.06038 0.06282 0.06911 0.07005 Alpha virt. eigenvalues -- 0.07151 0.07219 0.07689 0.08149 0.08432 Alpha virt. eigenvalues -- 0.08729 0.08838 0.09056 0.09558 0.09893 Alpha virt. eigenvalues -- 0.10027 0.10228 0.10423 0.10814 0.11369 Alpha virt. eigenvalues -- 0.11729 0.11807 0.12273 0.12696 0.12910 Alpha virt. eigenvalues -- 0.12985 0.13392 0.13639 0.14081 0.14342 Alpha virt. eigenvalues -- 0.14586 0.14747 0.15134 0.15270 0.15579 Alpha virt. eigenvalues -- 0.15655 0.15874 0.16203 0.16291 0.16791 Alpha virt. eigenvalues -- 0.16962 0.17068 0.17218 0.17433 0.17623 Alpha virt. eigenvalues -- 0.17825 0.17923 0.17982 0.18364 0.18484 Alpha virt. eigenvalues -- 0.18761 0.18895 0.19139 0.19538 0.19610 Alpha virt. eigenvalues -- 0.19791 0.19814 0.19973 0.20097 0.20484 Alpha virt. eigenvalues -- 0.20882 0.21124 0.21302 0.21445 0.21531 Alpha virt. eigenvalues -- 0.21922 0.22145 0.22412 0.22631 0.22855 Alpha virt. eigenvalues -- 0.23087 0.23407 0.23533 0.23672 0.23853 Alpha virt. eigenvalues -- 0.24072 0.24438 0.24565 0.24849 0.24899 Alpha virt. eigenvalues -- 0.25322 0.25528 0.25733 0.26118 0.26242 Alpha virt. eigenvalues -- 0.26406 0.26635 0.26961 0.27243 0.27449 Alpha virt. eigenvalues -- 0.27595 0.27723 0.28185 0.28488 0.28721 Alpha virt. eigenvalues -- 0.28959 0.29094 0.29317 0.29540 0.29867 Alpha virt. eigenvalues -- 0.30262 0.30467 0.30644 0.30941 0.30999 Alpha virt. eigenvalues -- 0.31206 0.31425 0.31536 0.31796 0.32143 Alpha virt. eigenvalues -- 0.32311 0.32489 0.32547 0.32819 0.32894 Alpha virt. eigenvalues -- 0.33002 0.33357 0.33486 0.33698 0.33923 Alpha virt. eigenvalues -- 0.34212 0.34355 0.34414 0.34655 0.35047 Alpha virt. eigenvalues -- 0.35266 0.35405 0.35542 0.35822 0.36130 Alpha virt. eigenvalues -- 0.36407 0.36448 0.36936 0.37239 0.37474 Alpha virt. eigenvalues -- 0.37783 0.37862 0.38430 0.38672 0.38753 Alpha virt. eigenvalues -- 0.39517 0.39635 0.39782 0.40024 0.40414 Alpha virt. eigenvalues -- 0.40550 0.40710 0.41162 0.41505 0.41753 Alpha virt. eigenvalues -- 0.42178 0.42280 0.42503 0.43038 0.43377 Alpha virt. eigenvalues -- 0.43810 0.44338 0.44508 0.44840 0.45158 Alpha virt. eigenvalues -- 0.45431 0.45619 0.46088 0.46816 0.47161 Alpha virt. eigenvalues -- 0.47306 0.47865 0.47925 0.48212 0.48489 Alpha virt. eigenvalues -- 0.48817 0.48856 0.48933 0.49460 0.49845 Alpha virt. eigenvalues -- 0.50240 0.50615 0.51084 0.51567 0.51993 Alpha virt. eigenvalues -- 0.52135 0.52305 0.52511 0.53005 0.53339 Alpha virt. eigenvalues -- 0.53581 0.54027 0.54235 0.54492 0.54932 Alpha virt. eigenvalues -- 0.54985 0.55159 0.55788 0.56293 0.56714 Alpha virt. eigenvalues -- 0.56785 0.57011 0.57145 0.57836 0.58268 Alpha virt. eigenvalues -- 0.58588 0.58955 0.59065 0.59394 0.59835 Alpha virt. eigenvalues -- 0.60389 0.60803 0.60894 0.61521 0.61845 Alpha virt. eigenvalues -- 0.62366 0.62481 0.63164 0.63313 0.63472 Alpha virt. eigenvalues -- 0.63747 0.64128 0.65004 0.65398 0.65425 Alpha virt. eigenvalues -- 0.65812 0.66460 0.66722 0.67077 0.67141 Alpha virt. eigenvalues -- 0.67444 0.67766 0.68044 0.68637 0.68997 Alpha virt. eigenvalues -- 0.69313 0.69673 0.69871 0.70516 0.70760 Alpha virt. eigenvalues -- 0.70863 0.71468 0.71625 0.72239 0.72394 Alpha virt. eigenvalues -- 0.72741 0.72968 0.73157 0.73715 0.73890 Alpha virt. eigenvalues -- 0.74405 0.74837 0.74961 0.75124 0.75484 Alpha virt. eigenvalues -- 0.75734 0.76023 0.76437 0.76854 0.77089 Alpha virt. eigenvalues -- 0.77510 0.78125 0.78460 0.78551 0.79244 Alpha virt. eigenvalues -- 0.79561 0.80017 0.80292 0.80559 0.80952 Alpha virt. eigenvalues -- 0.81282 0.81520 0.81580 0.81887 0.82224 Alpha virt. eigenvalues -- 0.82424 0.82851 0.83166 0.83672 0.83779 Alpha virt. eigenvalues -- 0.84087 0.84489 0.84752 0.85185 0.85315 Alpha virt. eigenvalues -- 0.85558 0.86101 0.86265 0.86968 0.87118 Alpha virt. eigenvalues -- 0.87194 0.87777 0.88294 0.88697 0.88964 Alpha virt. eigenvalues -- 0.89274 0.89415 0.89818 0.89968 0.90372 Alpha virt. eigenvalues -- 0.90682 0.90935 0.91160 0.91681 0.91886 Alpha virt. eigenvalues -- 0.92533 0.92603 0.93412 0.93510 0.94106 Alpha virt. eigenvalues -- 0.94601 0.94747 0.95010 0.95475 0.95875 Alpha virt. eigenvalues -- 0.96162 0.96549 0.96592 0.96659 0.97202 Alpha virt. eigenvalues -- 0.97367 0.97557 0.97992 0.98041 0.98550 Alpha virt. eigenvalues -- 0.98927 0.99360 0.99965 1.00250 1.00758 Alpha virt. eigenvalues -- 1.00864 1.01126 1.01445 1.02252 1.02323 Alpha virt. eigenvalues -- 1.02801 1.03051 1.03239 1.03572 1.03903 Alpha virt. eigenvalues -- 1.04305 1.04860 1.05487 1.05547 1.05795 Alpha virt. eigenvalues -- 1.06277 1.06776 1.07207 1.07595 1.07830 Alpha virt. eigenvalues -- 1.08048 1.08408 1.08827 1.09492 1.10020 Alpha virt. eigenvalues -- 1.10446 1.10675 1.11066 1.11277 1.11786 Alpha virt. eigenvalues -- 1.12491 1.12879 1.13289 1.13564 1.13733 Alpha virt. eigenvalues -- 1.14215 1.15145 1.15279 1.15685 1.16160 Alpha virt. eigenvalues -- 1.16618 1.17509 1.17894 1.18085 1.18718 Alpha virt. eigenvalues -- 1.18885 1.19562 1.19703 1.20113 1.20495 Alpha virt. eigenvalues -- 1.21232 1.22041 1.23173 1.23546 1.24144 Alpha virt. eigenvalues -- 1.24458 1.24911 1.25438 1.25854 1.26417 Alpha virt. eigenvalues -- 1.26663 1.27013 1.27798 1.28228 1.28583 Alpha virt. eigenvalues -- 1.29134 1.29349 1.30078 1.30584 1.31010 Alpha virt. eigenvalues -- 1.31599 1.32267 1.32683 1.33340 1.33491 Alpha virt. eigenvalues -- 1.34242 1.34940 1.35547 1.35899 1.36454 Alpha virt. eigenvalues -- 1.37607 1.37789 1.38377 1.38884 1.39040 Alpha virt. eigenvalues -- 1.40159 1.40670 1.41680 1.42037 1.42691 Alpha virt. eigenvalues -- 1.42987 1.43499 1.43822 1.44272 1.44780 Alpha virt. eigenvalues -- 1.45129 1.46956 1.47484 1.47822 1.48199 Alpha virt. eigenvalues -- 1.48653 1.49575 1.49927 1.50411 1.50427 Alpha virt. eigenvalues -- 1.51026 1.51883 1.51970 1.52142 1.52408 Alpha virt. eigenvalues -- 1.53348 1.53921 1.54630 1.54898 1.55572 Alpha virt. eigenvalues -- 1.56113 1.56644 1.57423 1.57538 1.58291 Alpha virt. eigenvalues -- 1.58781 1.59746 1.60303 1.60414 1.60976 Alpha virt. eigenvalues -- 1.61546 1.61636 1.62719 1.64225 1.64982 Alpha virt. eigenvalues -- 1.65695 1.66042 1.66164 1.66482 1.67965 Alpha virt. eigenvalues -- 1.68610 1.69038 1.70060 1.70943 1.71995 Alpha virt. eigenvalues -- 1.73051 1.73637 1.75245 1.75690 1.75894 Alpha virt. eigenvalues -- 1.76653 1.77163 1.77779 1.79112 1.79941 Alpha virt. eigenvalues -- 1.80332 1.81281 1.81453 1.82114 1.82681 Alpha virt. eigenvalues -- 1.84256 1.85498 1.85834 1.86214 1.87482 Alpha virt. eigenvalues -- 1.87905 1.88336 1.88946 1.89857 1.90433 Alpha virt. eigenvalues -- 1.92060 1.92911 1.93386 1.94759 1.95492 Alpha virt. eigenvalues -- 1.96129 1.96443 1.97279 1.97466 1.98712 Alpha virt. eigenvalues -- 1.98857 1.99648 2.01510 2.02791 2.04076 Alpha virt. eigenvalues -- 2.04832 2.05379 2.06821 2.07876 2.08300 Alpha virt. eigenvalues -- 2.08564 2.09933 2.10395 2.10879 2.12651 Alpha virt. eigenvalues -- 2.13062 2.13147 2.14566 2.14987 2.15780 Alpha virt. eigenvalues -- 2.17122 2.17616 2.18601 2.18786 2.19388 Alpha virt. eigenvalues -- 2.20041 2.21254 2.23156 2.23928 2.24944 Alpha virt. eigenvalues -- 2.25455 2.26273 2.27345 2.27763 2.28731 Alpha virt. eigenvalues -- 2.30352 2.32009 2.33722 2.34358 2.35740 Alpha virt. eigenvalues -- 2.36222 2.37793 2.38765 2.39524 2.40010 Alpha virt. eigenvalues -- 2.41530 2.43047 2.44573 2.45384 2.45817 Alpha virt. eigenvalues -- 2.46691 2.47707 2.48784 2.49988 2.50351 Alpha virt. eigenvalues -- 2.51287 2.53785 2.54074 2.54643 2.56284 Alpha virt. eigenvalues -- 2.56637 2.57869 2.59034 2.60060 2.61495 Alpha virt. eigenvalues -- 2.62160 2.62855 2.63382 2.64318 2.64671 Alpha virt. eigenvalues -- 2.65976 2.67545 2.69029 2.69819 2.70911 Alpha virt. eigenvalues -- 2.72810 2.73906 2.75150 2.76417 2.76765 Alpha virt. eigenvalues -- 2.77633 2.78995 2.80151 2.83190 2.84378 Alpha virt. eigenvalues -- 2.86242 2.87828 2.88557 2.92311 2.92479 Alpha virt. eigenvalues -- 2.92667 2.94463 2.97627 2.97704 2.98382 Alpha virt. eigenvalues -- 2.98694 2.98851 3.00229 3.00695 3.01088 Alpha virt. eigenvalues -- 3.01984 3.02870 3.03344 3.04116 3.04916 Alpha virt. eigenvalues -- 3.05627 3.05824 3.06997 3.07372 3.07791 Alpha virt. eigenvalues -- 3.10688 3.11246 3.12757 3.12992 3.13811 Alpha virt. eigenvalues -- 3.16283 3.16703 3.18206 3.19036 3.20064 Alpha virt. eigenvalues -- 3.20247 3.21307 3.22933 3.22990 3.23466 Alpha virt. eigenvalues -- 3.24154 3.24980 3.26455 3.27171 3.27812 Alpha virt. eigenvalues -- 3.28309 3.28722 3.30678 3.31637 3.32136 Alpha virt. eigenvalues -- 3.33432 3.34686 3.35407 3.36333 3.36834 Alpha virt. eigenvalues -- 3.38186 3.38542 3.38882 3.39963 3.40346 Alpha virt. eigenvalues -- 3.41904 3.42355 3.42935 3.43977 3.44811 Alpha virt. eigenvalues -- 3.45261 3.45628 3.46134 3.46977 3.48560 Alpha virt. eigenvalues -- 3.48925 3.49243 3.49645 3.50230 3.50614 Alpha virt. eigenvalues -- 3.51409 3.52061 3.52365 3.53155 3.53310 Alpha virt. eigenvalues -- 3.53856 3.54603 3.55189 3.56008 3.56907 Alpha virt. eigenvalues -- 3.57036 3.57129 3.57975 3.58232 3.58920 Alpha virt. eigenvalues -- 3.59647 3.61158 3.61460 3.61532 3.62626 Alpha virt. eigenvalues -- 3.63023 3.64201 3.64884 3.65286 3.66243 Alpha virt. eigenvalues -- 3.66701 3.67082 3.68184 3.68383 3.68814 Alpha virt. eigenvalues -- 3.69471 3.69868 3.70085 3.70896 3.71130 Alpha virt. eigenvalues -- 3.72112 3.72391 3.73004 3.73644 3.74462 Alpha virt. eigenvalues -- 3.74587 3.75261 3.75862 3.76862 3.76937 Alpha virt. eigenvalues -- 3.77692 3.78707 3.78782 3.79068 3.80066 Alpha virt. eigenvalues -- 3.80780 3.81031 3.81335 3.81905 3.83333 Alpha virt. eigenvalues -- 3.83370 3.84617 3.86038 3.86532 3.86998 Alpha virt. eigenvalues -- 3.87248 3.87601 3.88036 3.89528 3.90395 Alpha virt. eigenvalues -- 3.91089 3.92150 3.93016 3.93839 3.94273 Alpha virt. eigenvalues -- 3.95155 3.96478 3.96898 3.97419 3.97572 Alpha virt. eigenvalues -- 3.99000 3.99179 4.00401 4.01613 4.01934 Alpha virt. eigenvalues -- 4.02842 4.04503 4.06500 4.07292 4.07533 Alpha virt. eigenvalues -- 4.10147 4.10405 4.11697 4.11965 4.13304 Alpha virt. eigenvalues -- 4.14219 4.15223 4.16291 4.16536 4.17111 Alpha virt. eigenvalues -- 4.17361 4.17993 4.18918 4.20408 4.21577 Alpha virt. eigenvalues -- 4.22557 4.22808 4.25125 4.26002 4.26457 Alpha virt. eigenvalues -- 4.28024 4.29404 4.29705 4.31622 4.33072 Alpha virt. eigenvalues -- 4.34869 4.35228 4.39811 4.41548 4.42785 Alpha virt. eigenvalues -- 4.46290 4.49787 4.51569 4.53970 4.60920 Alpha virt. eigenvalues -- 4.61489 4.62299 4.64336 4.66565 4.69261 Alpha virt. eigenvalues -- 4.74324 4.78051 4.79283 4.84749 4.88556 Alpha virt. eigenvalues -- 4.90076 4.92086 4.92224 4.94264 4.95576 Alpha virt. eigenvalues -- 4.99711 5.05682 5.08598 5.11473 5.13237 Alpha virt. eigenvalues -- 5.15279 5.16001 5.17795 5.19618 5.20236 Alpha virt. eigenvalues -- 5.21112 5.22561 5.24055 5.27241 5.28045 Alpha virt. eigenvalues -- 5.31034 5.32729 5.36308 5.38967 5.39889 Alpha virt. eigenvalues -- 5.42061 5.44849 5.47307 5.50991 5.56846 Alpha virt. eigenvalues -- 5.63197 5.63882 5.70521 5.73683 5.80414 Alpha virt. eigenvalues -- 5.84406 5.90160 6.05390 6.07710 6.47598 Alpha virt. eigenvalues -- 6.55482 6.62378 6.74191 6.89277 6.96122 Alpha virt. eigenvalues -- 7.10118 7.23231 7.27679 7.39477 7.62541 Alpha virt. eigenvalues -- 8.27893 8.35683 8.36545 8.37129 8.39335 Alpha virt. eigenvalues -- 8.40242 8.44926 8.45490 8.46865 8.47448 Alpha virt. eigenvalues -- 8.50051 8.51141 8.52247 8.53077 8.53465 Alpha virt. eigenvalues -- 8.56477 8.58797 8.59020 8.60012 8.61045 Alpha virt. eigenvalues -- 8.61905 8.62468 8.63596 8.64964 8.65333 Alpha virt. eigenvalues -- 8.66766 8.68114 8.68671 8.69621 8.72330 Alpha virt. eigenvalues -- 8.75916 8.76904 8.77378 8.79295 8.80071 Alpha virt. eigenvalues -- 8.81524 8.81661 8.84808 8.86069 8.87058 Alpha virt. eigenvalues -- 8.87433 8.88787 8.89893 8.92121 8.94641 Alpha virt. eigenvalues -- 8.95315 8.97355 8.98735 9.01140 9.02002 Alpha virt. eigenvalues -- 9.05512 9.08702 9.18267 9.25444 9.29598 Alpha virt. eigenvalues -- 9.32178 9.35817 9.38895 9.61329 9.69217 Alpha virt. eigenvalues -- 9.86595 9.91468 17.48972 17.88108 17.99696 Alpha virt. eigenvalues -- 23.84131 23.87604 23.99857 24.05103 24.12143 Alpha virt. eigenvalues -- 24.14567 24.16073 24.16465 24.17628 24.19771 Alpha virt. eigenvalues -- 24.20835 24.21382 24.22753 24.24444 24.28095 Alpha virt. eigenvalues -- 24.29779 24.31803 24.32716 24.34003 24.37816 Alpha virt. eigenvalues -- 24.39278 24.43246 35.74984 35.76308 35.86860 Alpha virt. eigenvalues -- 35.88922 36.00956 50.32453 67.01611 67.05810 Alpha virt. eigenvalues -- 189.58574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.758961 -0.006981 0.000006 0.017618 -0.016503 -0.002031 2 F -0.006981 9.252943 0.000175 -0.003541 -0.000906 -0.001641 3 F 0.000006 0.000175 9.326289 0.002920 0.000795 0.000123 4 O 0.017618 -0.003541 0.002920 8.540843 0.058958 -0.043716 5 N -0.016503 -0.000906 0.000795 0.058958 6.656044 -0.181532 6 N -0.002031 -0.001641 0.000123 -0.043716 -0.181532 7.385383 7 N 0.000226 -0.000279 0.001173 -0.004983 0.023309 -0.016706 8 N -0.209220 0.000031 -0.000024 0.033096 -0.005712 0.000795 9 N 0.000041 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004868 -0.002086 0.001239 0.014615 -0.010829 0.332285 11 C -0.009206 -0.007863 -0.014306 -0.032410 0.303200 -0.190274 12 C 0.185809 -0.064431 -0.000242 -0.001522 -0.402340 -0.094790 13 C 0.151387 -0.111632 -0.037323 0.070773 -0.133663 0.010709 14 C 0.182842 -0.024902 0.003534 -0.022728 -0.011480 -0.051954 15 C -0.151808 -0.029723 -0.003334 0.083813 -0.006792 -0.000106 16 C -1.499472 0.026696 0.000121 0.057877 0.008565 -0.007640 17 C -3.158500 -0.001984 -0.000003 -0.054795 0.012383 0.018653 18 C 2.745300 0.005325 0.000014 -0.024749 0.000258 -0.019517 19 C -0.014208 -0.000000 -0.000000 -0.000254 -0.000147 0.000190 20 C 0.279214 -0.000041 -0.000001 0.000776 -0.001301 0.000808 21 C -0.209112 -0.000017 -0.000000 -0.001707 0.000254 0.002262 22 C -0.036784 -0.000002 -0.000000 0.001780 -0.000598 0.000798 23 C -0.030965 -0.000001 0.000000 0.000761 -0.000640 0.000409 24 C -0.056690 -0.000001 0.000001 -0.001489 0.001739 -0.001158 25 C 0.314093 0.000096 -0.000002 0.030721 -0.001569 -0.008804 26 C -0.049650 0.019542 -0.069954 -0.091396 0.033609 0.132954 27 C 0.045996 0.020054 -0.036235 -0.070773 0.158411 0.047986 28 C 0.018987 0.000617 0.316721 0.069043 0.049395 -0.009987 29 C -0.005604 0.079292 -0.187515 0.031417 0.026632 0.016362 30 C -0.022359 -0.009262 0.033259 -0.010697 0.047924 -0.015429 31 C -0.097419 0.165940 0.014506 -0.050003 0.111326 -0.001879 32 H 0.000332 -0.000046 -0.000039 0.001154 0.011188 -0.042416 33 H -0.000094 0.002426 -0.001719 -0.002069 -0.075679 0.005025 34 H 0.007427 -0.001468 0.000583 0.018311 -0.072119 0.102744 35 H -0.146868 0.018338 0.000174 -0.014650 -0.003635 -0.009019 36 H -0.182817 -0.000041 -0.000000 -0.000098 -0.000704 0.000516 37 H 0.011494 0.000004 0.000000 -0.000319 0.000304 -0.000199 38 H 0.000380 -0.000000 -0.000000 0.000036 -0.000002 0.000015 39 H 0.000069 0.000000 -0.000000 -0.000276 -0.000072 0.000360 40 H 0.000401 0.000047 -0.000010 0.004188 0.003600 -0.006904 41 H -0.000670 -0.001487 -0.024493 -0.005352 0.009789 -0.013870 42 H 0.000025 -0.001226 -0.015189 -0.000384 0.000113 -0.000111 43 H 0.000915 -0.025628 -0.001205 0.000123 -0.001298 0.000103 44 H -0.008274 0.003731 -0.000090 0.008099 0.027086 -0.012219 45 H -0.074837 -0.002222 0.000033 -0.008794 -0.075357 0.022229 46 H -0.003786 -0.001603 0.000602 -0.012532 -0.002481 0.001564 47 H -0.001730 0.000587 -0.000190 -0.000067 -0.000359 0.000280 48 H 0.002299 0.002429 -0.001094 0.003081 0.001474 -0.001349 7 8 9 10 11 12 1 S 0.000226 -0.209220 0.000041 0.004868 -0.009206 0.185809 2 F -0.000279 0.000031 0.000000 -0.002086 -0.007863 -0.064431 3 F 0.001173 -0.000024 0.000000 0.001239 -0.014306 -0.000242 4 O -0.004983 0.033096 0.000000 0.014615 -0.032410 -0.001522 5 N 0.023309 -0.005712 0.000000 -0.010829 0.303200 -0.402340 6 N -0.016706 0.000795 0.000000 0.332285 -0.190274 -0.094790 7 N 6.954963 -0.000202 0.000000 0.311455 0.163714 0.066250 8 N -0.000202 7.131692 0.000028 0.001087 0.004344 0.160509 9 N 0.000000 0.000028 6.863913 0.000000 -0.000000 -0.000001 10 C 0.311455 0.001087 0.000000 5.002409 -0.306085 -0.003572 11 C 0.163714 0.004344 -0.000000 -0.306085 6.304244 -1.172026 12 C 0.066250 0.160509 -0.000001 -0.003572 -1.172026 12.578511 13 C 0.009208 -0.011637 -0.000009 -0.061095 0.341598 -2.007156 14 C 0.009505 -0.231938 0.000022 -0.026906 -0.050895 0.858296 15 C 0.000817 0.103796 -0.000000 0.001255 -0.014755 -0.192696 16 C 0.004158 0.424909 -0.000142 -0.015094 0.017502 0.224770 17 C -0.000389 0.108581 -0.000116 -0.003038 0.007835 -0.111572 18 C 0.001036 -0.208166 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-0.005909 0.000182 0.001642 -0.000025 19 C 0.007166 -0.043754 -0.030135 -0.000598 0.000031 0.000000 20 C -0.036623 0.028173 0.018134 -0.044319 -0.001309 -0.000001 21 C 0.389644 -0.025284 -0.002022 -0.010886 0.000096 0.000000 22 C -0.020745 0.379036 0.020823 -0.023241 -0.000129 0.000000 23 C -0.003902 -0.026058 -0.026814 -0.021641 -0.000188 -0.000000 24 C -0.009073 0.010167 0.381351 0.025945 0.000088 -0.000000 25 C 0.012076 -0.004028 -0.041764 0.378389 0.000342 -0.000008 26 C 0.001143 -0.000059 -0.000072 0.008306 -0.014719 -0.011939 27 C 0.000184 -0.000009 -0.000009 -0.001339 0.451164 0.012641 28 C -0.000005 0.000000 -0.000017 -0.000740 -0.094958 -0.068815 29 C 0.000002 0.000000 0.000002 -0.000061 -0.050309 0.383823 30 C 0.000019 -0.000001 -0.000004 0.000281 0.035461 -0.034011 31 C 0.000130 -0.000009 -0.000010 0.002398 0.017323 0.000642 32 H -0.000020 0.000005 0.000002 -0.000145 -0.000414 -0.000009 33 H -0.000001 0.000000 0.000004 -0.000100 -0.002176 -0.000542 34 H -0.001089 0.000144 0.001197 -0.033252 -0.034280 -0.000219 35 H -0.000162 -0.000003 0.000025 -0.002676 -0.001425 -0.000432 36 H -0.032614 0.001841 -0.000266 -0.000278 0.000077 0.000000 37 H 0.672579 -0.014957 0.001728 -0.002821 0.000012 0.000000 38 H -0.014957 0.617053 -0.000958 0.001952 -0.000002 0.000000 39 H 0.001728 -0.000958 0.614365 -0.015947 -0.000033 -0.000000 40 H -0.002821 0.001952 -0.015947 0.682652 0.001549 0.000007 41 H 0.000012 -0.000002 -0.000033 0.001549 0.650493 0.002424 42 H 0.000000 0.000000 -0.000000 0.000007 0.002424 0.636756 43 H -0.000000 0.000000 -0.000000 0.000002 0.001042 0.003248 44 H 0.000229 -0.000012 -0.000003 0.000763 0.001219 -0.000136 45 H 0.000596 -0.000158 -0.000020 -0.003617 -0.005310 -0.000260 46 H 0.000399 -0.000040 0.000297 -0.007657 -0.002055 -0.000105 47 H -0.000438 0.000035 -0.000053 0.002032 0.000004 0.000108 48 H 0.000013 -0.000000 -0.000016 0.000745 -0.001040 -0.000656 43 44 45 46 47 48 1 S 0.000915 -0.008274 -0.074837 -0.003786 -0.001730 0.002299 2 F -0.025628 0.003731 -0.002222 -0.001603 0.000587 0.002429 3 F -0.001205 -0.000090 0.000033 0.000602 -0.000190 -0.001094 4 O 0.000123 0.008099 -0.008794 -0.012532 -0.000067 0.003081 5 N -0.001298 0.027086 -0.075357 -0.002481 -0.000359 0.001474 6 N 0.000103 -0.012219 0.022229 0.001564 0.000280 -0.001349 7 N 0.000086 -0.006567 0.004820 0.000013 0.000057 0.000188 8 N -0.000107 0.013712 -0.026435 -0.011637 0.007674 0.004351 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000142 0.003812 -0.029445 -0.001425 0.000297 0.001092 11 C 0.000891 0.048263 0.015019 0.004549 -0.001049 -0.008561 12 C 0.002469 0.371941 0.256001 -0.016896 -0.026272 0.013561 13 C 0.005083 -0.135049 -0.044800 -0.010527 -0.012545 0.014850 14 C -0.003699 0.025749 0.056632 0.015120 -0.083787 -0.137330 15 C 0.004057 0.005535 -0.062472 0.325054 0.533041 0.486793 16 C -0.002971 -0.002786 0.173733 0.018726 0.009240 -0.072348 17 C -0.000025 -0.005215 0.059954 -0.009418 0.010353 -0.007377 18 C -0.000474 0.000758 -0.073100 -0.007391 -0.029371 -0.000305 19 C 0.000000 0.000081 0.001419 0.000069 -0.000035 -0.000001 20 C -0.000014 -0.001254 0.005140 -0.000595 -0.002662 0.002306 21 C -0.000012 -0.000616 0.001420 0.002429 -0.002328 0.000148 22 C -0.000001 -0.000117 -0.000890 0.000646 -0.000265 0.000075 23 C 0.000001 0.000099 0.003819 0.000704 -0.000249 -0.000073 24 C 0.000005 0.000769 0.003874 -0.001100 0.001649 -0.001208 25 C 0.000017 0.001715 -0.016276 0.005538 0.001440 -0.001775 26 C 0.007055 -0.010782 -0.053718 0.034816 0.011483 0.019473 27 C 0.007822 -0.003635 0.005944 0.014407 -0.006391 0.025119 28 C -0.017950 -0.006119 0.004471 -0.005530 -0.007818 -0.005475 29 C -0.083813 0.008717 -0.001382 -0.002865 0.002680 0.010869 30 C 0.388124 0.039104 -0.012083 0.001170 0.003874 0.014075 31 C -0.030445 0.025587 -0.026293 -0.006222 0.014751 0.051341 32 H -0.000044 0.001648 -0.004400 -0.000132 0.000012 0.000041 33 H -0.000765 -0.021772 0.017792 0.000225 -0.000265 -0.000778 34 H 0.000056 -0.008448 0.026931 0.009350 -0.000144 -0.002572 35 H -0.005775 -0.026674 0.027736 0.008277 -0.035191 -0.018547 36 H -0.000002 -0.000690 -0.001907 -0.000726 0.001459 -0.000354 37 H -0.000000 0.000229 0.000596 0.000399 -0.000438 0.000013 38 H 0.000000 -0.000012 -0.000158 -0.000040 0.000035 -0.000000 39 H -0.000000 -0.000003 -0.000020 0.000297 -0.000053 -0.000016 40 H 0.000002 0.000763 -0.003617 -0.007657 0.002032 0.000745 41 H 0.001042 0.001219 -0.005310 -0.002055 0.000004 -0.001040 42 H 0.003248 -0.000136 -0.000260 -0.000105 0.000108 -0.000656 43 H 0.659707 -0.002514 0.000553 0.000300 0.000154 -0.001469 44 H -0.002514 0.700316 -0.103360 -0.003104 0.001390 0.002610 45 H 0.000553 -0.103360 0.784466 0.007892 -0.004921 -0.005242 46 H 0.000300 -0.003104 0.007892 0.635460 -0.027059 -0.040684 47 H 0.000154 0.001390 -0.004921 -0.027059 0.575301 -0.005476 48 H -0.001469 0.002610 -0.005242 -0.040684 -0.005476 0.602030 Mulliken charges: 1 1 S -0.733100 2 F -0.299261 3 F -0.309298 4 O -0.590702 5 N 0.459360 6 N -0.349305 7 N -0.459863 8 N -0.142291 9 N -0.273869 10 C 0.311968 11 C 0.202013 12 C -0.493202 13 C -0.146088 14 C -0.109433 15 C -0.442114 16 C 1.156935 17 C 0.737578 18 C -0.389934 19 C -0.843629 20 C 0.593458 21 C -0.121892 22 C -0.291522 23 C 1.079386 24 C -0.420122 25 C 0.008324 26 C 0.333004 27 C -0.225537 28 C -0.025449 29 C 0.092802 30 C -0.220164 31 C 0.235818 32 H 0.029571 33 H 0.038510 34 H 0.556119 35 H 0.111766 36 H 0.042649 37 H 0.039501 38 H 0.078275 39 H 0.090440 40 H 0.005635 41 H 0.057929 42 H 0.092367 43 H 0.096540 44 H 0.066503 45 H 0.156829 46 H 0.087962 47 H 0.070766 48 H 0.054767 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.733100 2 F -0.299261 3 F -0.309298 4 O -0.034583 5 N 0.459360 6 N -0.349305 7 N -0.459863 8 N -0.142291 9 N -0.273869 10 C 0.341539 11 C 0.240523 12 C -0.269871 13 C -0.146088 14 C 0.002333 15 C -0.228620 16 C 1.156935 17 C 0.780228 18 C -0.389934 19 C -0.843629 20 C 0.593458 21 C -0.082391 22 C -0.213247 23 C 1.079386 24 C -0.329682 25 C 0.013959 26 C 0.333004 27 C -0.167608 28 C -0.025449 29 C 0.185169 30 C -0.123624 31 C 0.235818 Electronic spatial extent (au): = 99863.1751 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3829 Y= 0.8546 Z= -3.0590 Tot= 12.7837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.9876 YY= -194.3290 ZZ= -235.2262 XY= -101.2400 XZ= -92.3140 YZ= -4.3775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1934 YY= 16.8519 ZZ= -24.0453 XY= -101.2400 XZ= -92.3140 YZ= -4.3775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -317.1240 YYY= -5100.2682 ZZZ= -3956.1693 XYY= -1041.1399 XXY= -1699.7939 XXZ= -1229.0767 XZZ= -1028.4227 YZZ= -1553.1895 YYZ= -1182.5808 XYZ= -577.9943 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4207.7755 YYYY= -93815.5881 ZZZZ= -59709.6532 XXXY= -2323.8655 XXXZ= -2936.5612 YYYX= -12094.6733 YYYZ= -27039.4562 ZZZX= -12770.7440 ZZZY= -24019.9911 XXYY= -16336.9297 XXZZ= -11103.0618 YYZZ= -21556.8053 XXYZ= -8513.3230 YYXZ= -5073.4604 ZZXY= -5599.9958 N-N= 3.126421221617D+03 E-N=-1.046091583101D+04 KE= 1.789333535667D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 2H17F2N5O1S1\JACOL\05-Mar-2024\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,0,-2.9928 45,7.928299,6.677986\F,0,-2.006144,10.81279,2.835724\F,0,2.412797,9.46 8055,0.000652\O,0,1.072945,8.393323,4.472263\N,0,1.117132,11.170519,5. 083922\N,0,2.15294,10.907391,5.912638\N,0,2.697905,12.553085,4.460815\ N,0,-0.511522,7.358198,6.486456\N,0,3.790053,4.280691,11.977684\C,0,3. 071666,11.761018,5.500524\C,0,1.462148,12.146979,4.227111\C,0,-0.10470 1,10.396384,5.14573\C,0,-0.064376,9.169149,4.194004\C,0,-1.365313,8.31 9927,4.372684\C,0,-1.37436,7.104794,3.433968\C,0,-1.499572,7.859713,5. 800862\C,0,-2.209196,7.235884,8.041025\C,0,-0.890982,7.007017,7.765565 \C,0,2.997939,4.743148,11.267745\C,0,0.109637,6.428523,8.681399\C,0,-0 .108266,6.397908,10.06427\C,0,0.832988,5.842818,10.916213\C,0,2.01751, 5.315242,10.389186\C,0,2.251109,5.348003,9.010049\C,0,1.300372,5.90192 ,8.167084\C,0,0.062934,9.652253,2.751875\C,0,1.188418,9.324837,1.99778 8\C,0,1.313922,9.798788,0.702153\C,0,0.353917,10.599517,0.106102\C,0,- 0.774589,10.93228,0.847007\C,0,-0.898504,10.457766,2.141542\H,0,4.0433 37,11.818577,5.970393\H,0,0.791354,12.526677,3.469948\H,0,0.903454,7.9 45418,5.320787\H,0,-2.21972,8.957774,4.136441\H,0,-2.757686,7.022341,8 .946281\H,0,-1.011323,6.825067,10.48608\H,0,0.658481,5.824598,11.98577 6\H,0,3.169639,4.939322,8.604711\H,0,1.475011,5.923539,7.097901\H,0,1. 961453,8.704517,2.430865\H,0,0.48652,10.952814,-0.909199\H,0,-1.557686 ,11.555682,0.432466\H,0,-0.946327,11.045148,4.901526\H,0,-0.209497,10. 061801,6.178125\H,0,-0.495538,6.482357,3.61508\H,0,-2.271278,6.503909, 3.60034\H,0,-1.365516,7.427244,2.390409\\Version=ES64L-G16RevA.03\HF=- 1795.3991226\RMSD=3.960e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 1 days 15 hours 58 minutes 45.2 seconds. Elapsed time: 0 days 10 hours 0 minutes 36.2 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 5 11:56:03 2024.