Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_acetonitrile_UV.com Output=isavuconazole_2113413_M062X_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-90756.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= 90758. 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 27-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_M062X_acetonitrile_UV.chk ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ace tonitrile) ---------------------------------------------------------------------- 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=2,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 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; ------------------------------------------ isavuconazole_2113413_M06L_acetonitrile_UV ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.64636 5.30115 7.29664 F -1.11185 7.92141 3.84271 F 3.88866 9.62026 3.88343 O 3.11508 5.62458 4.9037 H 3.25712 5.38765 3.96559 N 5.25635 7.45711 0.95022 N 4.3495 6.05319 2.45796 N 4.95125 7.0885 3.0821 N 2.05419 7.54269 8.47931 N -0.39076 9.41327 15.44669 C 4.55571 6.32018 1.18093 C 5.48344 7.91472 2.16979 C 4.93947 7.17364 4.5345 C 3.5397 6.92706 5.06323 C 2.41947 8.00547 4.92734 C 1.06356 7.50937 4.59518 C 0.11715 8.36019 4.15498 C 0.34567 9.79151 4.25669 C 1.63331 10.18003 4.2028 C 2.65883 9.34452 4.36525 C 3.07538 7.57789 6.29657 C 2.29604 6.91789 7.36474 C 1.00866 5.52274 8.87214 C 1.32361 6.76506 9.35115 C 0.95326 7.31834 10.66759 C 0.29671 6.53574 11.627 C -0.05219 7.06966 12.8571 C 0.25784 8.40461 13.14428 C 0.91679 9.19611 12.1974 C 1.26002 8.65146 10.96902 C -0.10147 8.96328 14.41962 H 4.18768 5.67292 0.39814 H 6.01119 8.81856 2.43765 H 0.83444 6.45857 4.72243 H -0.48573 10.42749 4.55555 H 3.70262 8.37188 6.68958 H 0.44449 4.73411 9.34799 H 0.05812 5.49847 11.41903 H -0.55979 6.46057 13.59639 H 1.15462 10.22879 12.42663 H 1.76983 9.25502 10.22773 H 5.32596 8.14861 4.82031 H 5.58471 6.39174 4.94393 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646358 5.301153 7.296639 2 9 0 -1.111854 7.921406 3.842713 3 9 0 3.888663 9.620261 3.883433 4 8 0 3.115082 5.624581 4.903698 5 1 0 3.257122 5.387646 3.965586 6 7 0 5.256346 7.457107 0.950222 7 7 0 4.349497 6.053190 2.457961 8 7 0 4.951250 7.088503 3.082098 9 7 0 2.054186 7.542689 8.479313 10 7 0 -0.390761 9.413273 15.446685 11 6 0 4.555711 6.320183 1.180931 12 6 0 5.483440 7.914719 2.169788 13 6 0 4.939474 7.173643 4.534496 14 6 0 3.539704 6.927061 5.063235 15 6 0 2.419469 8.005466 4.927342 16 6 0 1.063559 7.509372 4.595183 17 6 0 0.117145 8.360191 4.154982 18 6 0 0.345671 9.791514 4.256687 19 6 0 1.633314 10.180026 4.202795 20 6 0 2.658831 9.344517 4.365253 21 6 0 3.075383 7.577885 6.296567 22 6 0 2.296035 6.917893 7.364743 23 6 0 1.008659 5.522737 8.872135 24 6 0 1.323609 6.765063 9.351146 25 6 0 0.953263 7.318337 10.667589 26 6 0 0.296713 6.535739 11.626995 27 6 0 -0.052188 7.069665 12.857103 28 6 0 0.257843 8.404613 13.144277 29 6 0 0.916788 9.196106 12.197402 30 6 0 1.260019 8.651456 10.969022 31 6 0 -0.101465 8.963284 14.419625 32 1 0 4.187684 5.672918 0.398137 33 1 0 6.011187 8.818563 2.437649 34 1 0 0.834435 6.458571 4.722432 35 1 0 -0.485733 10.427489 4.555552 36 1 0 3.702622 8.371877 6.689583 37 1 0 0.444487 4.734109 9.347986 38 1 0 0.058119 5.498473 11.419026 39 1 0 -0.559790 6.460566 13.596387 40 1 0 1.154619 10.228791 12.426627 41 1 0 1.769825 9.255016 10.227733 42 1 0 5.325963 8.148614 4.820312 43 1 0 5.584712 6.391735 4.943933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.138391 0.000000 3 F 5.944123 5.281376 0.000000 4 O 2.826291 4.926265 4.195811 0.000000 5 H 3.701075 5.052028 4.280260 0.977941 0.000000 6 N 7.612960 7.009711 3.892752 4.855217 4.167971 7 N 5.593329 5.935834 3.868893 2.772925 1.977161 8 N 5.646175 6.167130 2.860250 2.972004 2.558033 9 N 2.567007 5.627192 5.366910 4.194003 5.144414 10 N 9.353215 11.721681 12.331468 11.738812 12.701510 11 C 6.848696 6.462994 4.317289 4.051946 3.210960 12 C 6.916540 6.804162 2.896337 4.281135 3.816737 13 C 4.688312 6.136472 2.741172 2.421634 2.518681 14 C 3.349094 4.910742 2.960917 1.379206 1.911671 15 C 3.677578 3.695095 2.419884 2.480534 2.911978 16 C 3.537478 2.338462 3.597729 2.802921 3.116060 17 C 4.643944 1.341821 3.985707 4.126956 4.327973 18 C 5.576418 2.406877 3.566713 5.044957 5.287281 19 C 5.777148 3.573090 2.345619 4.841382 5.065563 20 C 5.095775 4.064032 1.349323 3.786293 4.021755 21 C 2.868059 4.865425 3.264344 2.399387 3.203693 22 C 1.743722 5.002543 4.686019 2.898316 3.849625 23 C 1.714044 5.961986 7.069036 4.493983 5.398894 24 C 2.543265 6.132817 6.680385 4.928475 5.885576 25 C 3.989075 7.155930 7.742106 6.384725 7.345215 26 C 4.700822 8.031138 9.076295 7.346845 8.293330 27 C 6.077125 9.116336 10.127319 8.681965 9.635341 28 C 6.764193 9.414279 10.021172 9.154209 10.116627 29 C 6.302413 8.691437 8.839346 8.413466 9.367194 30 C 4.985999 7.546061 7.619313 7.027901 7.980538 31 C 8.197745 10.676023 11.285570 10.585177 11.547823 32 H 7.361106 6.708644 5.274298 4.631727 3.697840 33 H 7.418469 7.315518 2.690375 4.966925 4.657323 34 H 2.936899 2.588790 4.475323 2.435107 2.754834 35 H 6.191825 2.679668 4.498744 6.012903 6.305318 36 H 3.745141 5.611308 3.076939 3.328997 4.065005 37 H 2.444188 6.548976 8.099270 5.260866 6.108048 38 H 4.422162 8.039898 9.404646 7.197946 8.111700 39 H 6.774818 9.877904 11.140641 9.474513 10.415004 40 H 7.130231 9.173031 8.990632 9.035299 9.972283 41 H 4.923372 7.130994 6.698733 6.582942 7.508867 42 H 5.270647 6.515582 2.260380 3.356440 3.554378 43 H 4.715424 6.956765 3.797976 2.586352 2.717174 6 7 8 9 10 6 N 0.000000 7 N 2.250919 0.000000 8 N 2.184914 1.350380 0.000000 9 N 8.182198 6.613905 6.142410 0.000000 10 N 15.680046 14.229095 13.668381 7.617160 0.000000 11 C 1.355254 1.320839 2.088349 7.811436 15.412545 12 C 1.322241 2.198672 1.340958 7.190848 14.595475 13 C 3.609402 2.432177 1.454939 4.901292 12.349219 14 C 4.488283 2.864763 2.437915 3.775626 11.377427 15 C 4.915898 3.692456 3.264301 3.600568 10.978884 16 C 5.555892 4.181575 4.192934 4.008605 11.112830 17 C 6.123515 5.110278 5.112420 4.808355 11.352071 18 C 6.363717 5.765510 5.467841 5.080040 11.220582 19 C 5.578520 5.239549 4.671421 5.041953 11.450321 20 C 4.687413 4.162805 3.462841 4.531851 11.493601 21 C 5.775343 4.322379 3.753822 2.410075 9.955273 22 C 7.085215 5.388963 5.041857 1.300433 8.874885 23 C 9.194636 7.251497 7.177756 2.308169 7.766554 24 C 9.301659 7.561664 7.250197 1.377874 6.863503 25 C 10.628405 8.974018 8.577669 2.459861 5.388406 26 C 11.808487 10.036389 9.746052 3.743068 4.831444 27 C 13.042410 11.337998 10.981142 4.881148 3.508998 28 C 13.212788 11.681959 11.180682 5.072637 2.595990 29 C 12.180104 10.794356 10.188603 4.225121 3.509229 30 C 10.852348 9.419874 8.847123 2.838788 4.832691 31 C 14.573933 13.090497 12.553257 6.477054 1.158030 32 H 2.151782 2.100872 3.128987 8.564652 16.168216 33 H 2.153088 3.226285 2.128823 7.333990 14.511156 34 H 5.897452 4.200931 4.476123 4.096005 11.191111 35 H 7.402232 6.849367 6.548334 5.492646 10.938667 36 H 6.015906 4.868406 4.027415 2.570608 9.722506 37 H 10.054409 8.028793 8.069414 3.351693 7.732163 38 H 11.851315 9.951097 9.796698 4.099392 5.634642 39 H 13.955143 12.179146 11.887647 5.847077 3.488646 40 H 12.498571 11.270190 10.563903 4.858565 3.489129 41 H 10.072761 8.790663 8.116363 2.463716 5.650720 42 H 3.932000 3.305297 2.070177 4.945701 12.132605 43 H 4.146392 2.796502 2.086430 5.127204 12.455672 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481676 2.537112 0.000000 14 C 4.058677 3.622929 1.516484 0.000000 15 C 4.630260 4.123137 2.682663 1.560881 0.000000 16 C 5.026571 5.057884 3.890901 2.586398 1.481530 17 C 5.719045 5.739038 4.980641 3.820039 2.454193 18 C 6.263773 5.854415 5.294663 4.365485 2.817869 19 C 5.707053 4.907973 4.480966 3.867358 2.423163 20 C 4.783791 3.852636 3.153200 2.665935 1.471834 21 C 5.472012 4.789833 2.596756 1.469787 1.577284 22 C 6.610819 6.175821 3.881169 2.616053 2.671886 23 C 8.507180 8.406349 6.082097 4.783935 4.869879 24 C 8.797546 8.378413 6.036682 4.829441 4.723299 25 C 10.196599 9.648357 7.316122 6.184784 5.964255 26 C 11.282986 10.873936 8.500923 7.331648 7.179940 27 C 12.574874 12.065488 9.705323 8.582913 8.358584 28 C 12.881699 12.164961 9.877312 8.846299 8.505878 29 C 11.953047 11.092759 8.887772 7.932502 7.518607 30 C 10.587877 9.788084 7.558138 6.561160 6.185752 31 C 14.280696 13.503672 11.239647 10.244333 9.867926 32 H 1.080353 3.137420 4.463948 4.874002 5.392686 33 H 3.152722 1.080370 2.872472 4.071819 4.445237 34 H 5.138996 5.499964 4.171090 2.766606 2.224231 35 H 7.326267 6.901950 6.326202 5.358627 3.800608 36 H 5.939904 4.879432 2.758617 2.181523 2.210482 37 H 9.280010 9.329194 7.023241 5.722630 5.843323 38 H 11.212588 10.991850 8.604102 7.386364 7.348670 39 H 13.428760 13.007781 10.623947 9.478299 9.295969 40 H 12.381855 11.370856 9.270641 8.414844 7.923528 41 H 9.910552 8.973172 6.840449 5.934971 5.484301 42 H 4.145062 2.665480 1.087029 2.177596 2.911985 43 H 3.901813 3.166325 1.093321 2.117278 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.346614 0.000000 18 C 2.416219 1.453015 0.000000 19 C 2.758801 2.369146 1.346057 0.000000 20 C 2.442441 2.733730 2.358453 1.332724 0.000000 21 C 2.635685 3.734911 4.063569 3.637936 2.650373 22 C 3.088577 4.138883 4.660647 4.591146 3.875186 23 C 4.716148 5.576511 6.321738 6.624445 6.135231 24 C 4.820872 5.567774 6.005771 6.185742 5.770228 25 C 6.076411 6.648203 6.898220 7.102485 6.836213 26 C 7.140196 7.693624 8.057537 8.377713 8.136445 27 C 8.348506 8.798923 9.029613 9.349455 9.199788 28 C 8.633519 8.990506 8.995580 9.219225 9.149832 29 C 7.788475 8.125189 7.983460 8.086733 8.024917 30 C 6.478331 6.915355 6.869586 6.946776 6.785777 31 C 9.999540 10.284669 10.206430 10.434248 10.433358 32 H 5.545080 6.156672 6.827320 6.427616 5.617476 33 H 5.554094 6.156222 6.029395 4.912748 3.902637 34 H 1.082993 2.110133 3.400635 3.841544 3.432882 35 H 3.304131 2.190351 1.088585 2.162414 3.331265 36 H 3.477798 4.390898 4.382177 3.706151 2.727277 37 H 5.538454 6.342154 7.176938 7.585797 7.140505 38 H 7.184668 7.807640 8.355357 8.744837 8.444612 39 H 9.206353 9.654374 9.957162 10.338455 10.192670 40 H 8.290660 8.543309 8.221528 8.237897 8.248051 41 H 5.938999 6.356915 6.161934 6.097061 5.930178 42 H 4.315947 5.255399 5.274476 4.259533 2.958185 43 H 4.670285 5.864431 6.283180 5.523946 4.196972 21 22 23 24 25 21 C 0.000000 22 C 1.477827 0.000000 23 C 3.889541 2.424052 0.000000 24 C 3.613841 2.216927 1.368217 0.000000 25 C 4.865860 3.587783 2.539863 1.475226 0.000000 26 C 6.100864 4.723359 3.020314 2.507308 1.401420 27 C 7.285645 5.975216 4.404356 3.778536 2.422136 28 C 7.450714 6.306154 5.207699 4.267531 2.792416 29 C 6.488299 5.517895 4.955752 3.765189 2.422328 30 C 5.126396 4.131513 3.774785 2.485970 1.400774 31 C 8.831521 7.726771 6.621509 5.705479 4.230375 32 H 6.297427 7.325428 9.051928 9.463196 10.891764 33 H 5.004945 6.456869 8.791494 8.601552 9.775745 34 H 2.958481 3.054351 4.257484 4.664571 6.008179 35 H 4.881898 5.286497 6.702439 6.299588 7.006749 36 H 1.085502 2.132697 4.487602 3.914776 4.949086 37 H 4.931514 3.482872 1.080120 2.213061 2.945919 38 H 6.298208 4.843576 2.718597 2.735296 2.162833 39 H 8.231054 6.870100 5.065384 4.654243 3.406312 40 H 6.949408 6.155286 5.899378 4.635143 3.406685 41 H 4.468928 3.733062 4.043133 2.677196 2.147317 42 H 2.751394 4.143581 6.477007 6.201734 7.348504 43 H 3.087605 4.117349 6.093126 6.141653 7.420859 26 27 28 29 30 26 C 0.000000 27 C 1.385631 0.000000 28 C 2.407560 1.400241 0.000000 29 C 2.790593 2.428142 1.399015 0.000000 30 C 2.416018 2.790842 2.407701 1.386856 0.000000 31 C 3.721599 2.455544 1.437960 2.455467 3.722571 32 H 11.915174 13.234548 13.615061 12.741047 11.366025 33 H 11.059411 12.181469 12.161587 11.015817 9.766568 34 H 6.925900 8.205633 8.662968 7.960908 6.633985 35 H 8.109454 8.965416 8.855006 7.866463 6.880010 36 H 6.272930 7.337074 7.316464 6.227061 4.935390 37 H 2.908881 4.244456 5.283868 5.315229 4.317228 38 H 1.084481 2.132810 3.385562 3.875006 3.404169 39 H 2.148896 1.084067 2.156907 3.408903 3.874887 40 H 3.874796 3.409072 2.155656 1.084226 2.150281 41 H 3.394475 3.874155 3.393450 2.147263 1.083373 42 H 8.615431 9.730295 9.748834 8.657917 7.388598 43 H 8.523320 9.739224 9.983629 9.070106 7.753129 31 32 33 34 35 31 C 0.000000 32 H 15.027489 0.000000 33 H 13.451885 4.168915 0.000000 34 H 10.059078 5.528206 6.130951 0.000000 35 H 9.979554 7.856900 7.020265 4.186049 0.000000 36 H 8.635646 6.863087 4.858801 3.969499 5.130492 37 H 6.626123 9.746419 9.768504 4.951927 7.499821 38 H 4.586281 11.770460 11.275068 6.809466 8.467482 39 H 2.674206 14.048228 13.162649 8.982814 9.873128 40 H 2.674191 13.215144 11.196190 8.583222 8.042640 41 H 4.599869 10.737710 8.880600 6.245270 6.215776 42 H 11.057462 5.194264 2.568160 4.799964 6.248134 43 H 11.346110 4.809641 3.514660 4.755908 7.299894 36 37 38 39 40 36 H 0.000000 37 H 5.560207 0.000000 38 H 6.626197 2.241147 0.000000 39 H 8.338178 4.694479 2.459336 0.000000 40 H 6.546306 6.338284 4.959181 4.301983 0.000000 41 H 4.127244 4.792606 4.296595 4.958214 2.482308 42 H 2.485811 7.482478 8.849658 10.700985 8.920946 43 H 3.241993 6.968882 8.559672 10.612474 9.504706 41 42 43 41 H 0.000000 42 H 6.565854 0.000000 43 H 7.118306 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277754 0.0637780 0.0619034 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3968591871 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.11D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 8.83D-07 NBFU= 981 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2347 42. Error on total polarization charges = 0.02161 SCF Done: E(RM062X) = -1754.66317764 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0032 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= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.14763243D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1790 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2347 42. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 8 New state 6 was old state 7 New state 7 was old state 5 New state 8 was old state 9 New state 9 was old state 16 New state 10 was old state 12 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 New state 8 was old state 9 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 146 NMult 134 NNew 12 Iteration 8 Dimension 150 NMult 146 NNew 4 Iteration 9 Dimension 154 NMult 150 NNew 4 *********************************************************************** 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 0.0587 -0.8808 0.5659 1.0995 0.0680 2 -0.3476 -0.5665 0.3105 0.5381 0.0463 3 -0.1332 0.6527 -0.8791 1.2165 0.1201 4 -0.4081 1.0163 2.3184 6.5745 0.7171 5 0.9413 -0.6948 -0.1911 1.4054 0.1641 6 0.0110 0.3707 -0.7174 0.6521 0.0785 7 0.0503 -0.1821 1.0879 1.2192 0.1524 8 -0.4856 0.3193 1.0467 1.4333 0.1828 9 -0.0707 0.0570 0.2781 0.0856 0.0112 10 0.0369 -0.0881 -0.3311 0.1188 0.0155 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0057 0.0856 -0.0553 0.0104 0.0749 2 0.0457 0.0767 -0.0419 0.0097 0.0503 3 0.0209 -0.1009 0.1352 0.0289 0.1301 4 0.0691 -0.1726 -0.3941 0.1899 0.7737 5 -0.1719 0.1271 0.0339 0.0469 0.1784 6 -0.0017 -0.0700 0.1343 0.0229 0.0847 7 -0.0096 0.0377 -0.2130 0.0469 0.1667 8 0.0969 -0.0637 -0.2082 0.0568 0.1979 9 0.0150 -0.0121 -0.0557 0.0035 0.0118 10 -0.0069 0.0189 0.0673 0.0049 0.0168 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.6755 0.3583 0.1622 2 -0.9004 0.3487 -1.2626 3 3.0418 -0.8109 -1.0497 4 -1.8999 2.4364 -1.2159 5 -1.5140 -1.9030 2.9717 6 2.4544 -0.8146 -0.6457 7 -2.4634 1.2525 1.6188 8 -1.8716 2.0816 -2.4997 9 -0.1127 0.5925 -0.7380 10 0.8824 -0.6429 -0.2077 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1696 3.0180 -1.4748 0.2206 -0.1811 -0.1496 2 0.2766 2.5373 -1.0786 1.0850 0.2312 -0.0847 3 0.0456 -2.7650 3.6113 0.1271 0.4012 0.8984 4 0.1918 -4.4794 -15.9182 0.7171 1.0805 -9.2673 5 -1.2554 3.8625 1.8412 -2.2642 -1.5771 1.6557 6 0.0666 -2.0105 4.6758 -0.1596 -0.1848 1.1801 7 -0.0185 1.0650 -7.1289 -0.0559 -0.3272 -3.3430 8 0.9750 -2.3612 -6.6826 1.2476 0.6105 -4.2776 9 0.2098 -0.4186 -1.6261 0.1812 0.0788 -0.8538 10 0.1713 0.1136 3.0495 0.0514 -0.4043 0.8267 <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 95.3640 52.2095 91.1781 79.5839 79.74 2 45.1116 146.0812 19.6430 70.2786 75.81 3 -5.6344 -182.9162 205.9426 5.7973 89.63 4 -80.8800 -20.9983 -211.7026 -104.5270 92.87 5 -35.2121 309.2616 206.7365 160.2620 81.76 6 -125.5555 -140.1891 132.6860 -44.3529 94.83 7 -515.4206 -567.1219 49.8184 -344.2414 113.26 8 308.6516 340.7374 113.9474 254.4454 76.65 9 44.7990 66.2908 5.4253 38.8384 54.99 10 -27.0797 -52.6390 -36.3594 -38.6927 114.37 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 69.5119 223.1494 -64.9099 75.9172 2 -221.3254 139.6656 277.2098 65.1834 3 286.4477 374.2659 -652.5492 2.7214 4 -548.2466 -1751.0572 1993.4027 -101.9670 5 1007.8186 -935.0753 401.5918 158.1117 6 -19.0829 213.5325 -327.5574 -44.3693 7 87.7019 161.2613 -1245.3702 -332.1357 8 -642.7383 -469.9849 1850.1724 245.8164 9 -5.6316 -23.8859 145.1573 38.5466 10 -23.0520 -40.0543 -48.6287 -37.2450 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0003 -0.0754 -0.0313 0.1070 0.0714 2 -0.0159 -0.0435 -0.0130 0.0724 0.0482 3 -0.0028 -0.0659 -0.1188 0.1875 0.1250 4 -0.0282 -0.1754 -0.9137 1.1173 0.7449 5 -0.1618 -0.0883 -0.0065 0.2566 0.1711 6 -0.0000 -0.0259 -0.0964 0.1223 0.0815 7 -0.0005 -0.0069 -0.2317 0.2391 0.1594 8 -0.0471 -0.0203 -0.2179 0.2853 0.1902 9 -0.0011 -0.0007 -0.0155 0.0172 0.0115 10 -0.0003 -0.0017 -0.0223 0.0242 0.0161 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.5229 eV 491.44 nm f=0.0680 =0.000 106 ->109 -0.20567 107 ->109 0.36617 108 ->109 0.55786 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.57046299 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 3.5090 eV 353.33 nm f=0.0463 =0.000 106 ->109 0.63514 107 ->109 0.22506 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0282 eV 307.79 nm f=0.1201 =0.000 103 ->109 0.13281 104 ->109 -0.15617 106 ->109 -0.15861 107 ->109 0.49592 108 ->109 -0.40143 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.4521 eV 278.49 nm f=0.7171 =0.000 107 ->110 -0.40811 108 ->110 0.55682 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7661 eV 260.14 nm f=0.1641 =0.000 100 ->109 0.13466 101 ->109 0.16137 102 ->109 -0.31636 103 ->109 -0.25410 104 ->109 0.34716 106 ->109 0.11525 107 ->109 0.16027 108 ->111 -0.17697 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9119 eV 252.41 nm f=0.0785 =0.000 102 ->109 0.10921 105 ->110 0.39409 107 ->109 -0.10827 107 ->111 0.27389 107 ->114 -0.14898 108 ->111 -0.39133 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1029 eV 242.97 nm f=0.1524 =0.000 104 ->109 0.10621 105 ->110 0.27599 107 ->110 -0.15597 107 ->123 -0.11562 108 ->110 -0.12054 108 ->111 0.35705 108 ->112 -0.11056 108 ->114 0.26294 108 ->115 0.12427 108 ->123 -0.15747 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2049 eV 238.21 nm f=0.1828 =0.000 102 ->109 0.16493 107 ->110 -0.26680 107 ->116 0.10086 107 ->119 -0.10514 107 ->123 0.21515 108 ->110 -0.18699 108 ->111 0.15516 108 ->112 0.15606 108 ->116 0.15312 108 ->119 -0.13489 108 ->123 0.29608 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3237 eV 232.89 nm f=0.0112 =0.000 100 ->109 0.28152 100 ->111 0.23081 100 ->114 0.12264 101 ->111 -0.10235 102 ->109 0.29605 102 ->111 0.12436 103 ->109 0.17612 104 ->109 0.33625 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3421 eV 232.09 nm f=0.0155 =0.000 101 ->111 -0.11328 104 ->109 -0.12059 104 ->110 0.11369 105 ->110 0.18586 107 ->110 0.36904 107 ->111 -0.21819 107 ->114 -0.16631 108 ->110 0.26655 108 ->111 0.15844 108 ->114 0.10758 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.94950 -25.27707 -25.27002 -19.66026 -14.85822 Alpha occ. eigenvalues -- -14.79930 -14.77005 -14.76651 -14.75937 -10.66173 Alpha occ. eigenvalues -- -10.66156 -10.64856 -10.63554 -10.62580 -10.61568 Alpha occ. eigenvalues -- -10.61252 -10.60721 -10.60603 -10.59856 -10.59799 Alpha occ. eigenvalues -- -10.59731 -10.58977 -10.58684 -10.58325 -10.57712 Alpha occ. eigenvalues -- -10.57461 -10.57398 -10.56659 -10.56283 -10.54492 Alpha occ. eigenvalues -- -8.31378 -6.23429 -6.23216 -6.23023 -1.39535 Alpha occ. eigenvalues -- -1.38947 -1.22592 -1.20093 -1.10001 -1.03612 Alpha occ. eigenvalues -- -1.03508 -1.02201 -0.99352 -0.97244 -0.95957 Alpha occ. eigenvalues -- -0.91389 -0.91182 -0.87193 -0.87173 -0.86181 Alpha occ. eigenvalues -- -0.85398 -0.82222 -0.75753 -0.74091 -0.73553 Alpha occ. eigenvalues -- -0.72886 -0.71963 -0.71523 -0.70320 -0.67113 Alpha occ. eigenvalues -- -0.66075 -0.65178 -0.64765 -0.64719 -0.62706 Alpha occ. eigenvalues -- -0.62350 -0.61051 -0.60434 -0.59082 -0.58281 Alpha occ. eigenvalues -- -0.57812 -0.57471 -0.55932 -0.54999 -0.54424 Alpha occ. eigenvalues -- -0.54116 -0.53047 -0.52136 -0.51774 -0.51656 Alpha occ. eigenvalues -- -0.51215 -0.50174 -0.49950 -0.48771 -0.48708 Alpha occ. eigenvalues -- -0.48109 -0.47754 -0.46566 -0.45779 -0.45565 Alpha occ. eigenvalues -- -0.45035 -0.44013 -0.43149 -0.42943 -0.41282 Alpha occ. eigenvalues -- -0.41158 -0.40228 -0.37785 -0.37206 -0.36636 Alpha occ. eigenvalues -- -0.36291 -0.35589 -0.34754 -0.34070 -0.33379 Alpha occ. eigenvalues -- -0.32031 -0.29432 -0.27864 Alpha virt. eigenvalues -- -0.08264 -0.04734 -0.01555 -0.00738 0.00130 Alpha virt. eigenvalues -- 0.00338 0.00680 0.00706 0.01100 0.01526 Alpha virt. eigenvalues -- 0.01696 0.02548 0.02670 0.02824 0.03097 Alpha virt. eigenvalues -- 0.03222 0.03466 0.03937 0.04204 0.04451 Alpha virt. eigenvalues -- 0.04684 0.05077 0.05523 0.05529 0.05706 Alpha virt. eigenvalues -- 0.05913 0.06342 0.06541 0.06719 0.06904 Alpha virt. eigenvalues -- 0.07075 0.07356 0.07731 0.08030 0.08270 Alpha virt. eigenvalues -- 0.09016 0.09200 0.09259 0.09552 0.09789 Alpha virt. eigenvalues -- 0.10223 0.10411 0.10772 0.10929 0.11060 Alpha virt. eigenvalues -- 0.11271 0.11417 0.11853 0.11930 0.12196 Alpha virt. eigenvalues -- 0.12362 0.12780 0.12975 0.13183 0.13326 Alpha virt. eigenvalues -- 0.13619 0.13830 0.13927 0.14048 0.14224 Alpha virt. eigenvalues -- 0.14491 0.14769 0.15068 0.15174 0.15192 Alpha virt. eigenvalues -- 0.15586 0.15717 0.15773 0.15940 0.16237 Alpha virt. eigenvalues -- 0.16598 0.16732 0.17075 0.17169 0.17371 Alpha virt. eigenvalues -- 0.17670 0.17848 0.17920 0.18390 0.18745 Alpha virt. eigenvalues -- 0.18859 0.19002 0.19315 0.19592 0.19970 Alpha virt. eigenvalues -- 0.20405 0.20653 0.20762 0.20948 0.21261 Alpha virt. eigenvalues -- 0.21607 0.21922 0.22165 0.22401 0.22505 Alpha virt. eigenvalues -- 0.22699 0.23148 0.23348 0.23555 0.23842 Alpha virt. eigenvalues -- 0.24220 0.24262 0.24448 0.24568 0.24959 Alpha virt. eigenvalues -- 0.25061 0.25549 0.25798 0.25968 0.26461 Alpha virt. eigenvalues -- 0.26509 0.26704 0.27375 0.27427 0.27572 Alpha virt. eigenvalues -- 0.27979 0.28170 0.28259 0.28441 0.28571 Alpha virt. eigenvalues -- 0.28861 0.29143 0.29294 0.29494 0.29545 Alpha virt. eigenvalues -- 0.29774 0.30114 0.30581 0.30647 0.30875 Alpha virt. eigenvalues -- 0.31001 0.31334 0.31456 0.31811 0.31884 Alpha virt. eigenvalues -- 0.32089 0.32537 0.32637 0.32787 0.33266 Alpha virt. eigenvalues -- 0.33546 0.34002 0.34276 0.34465 0.34528 Alpha virt. eigenvalues -- 0.35147 0.35355 0.35645 0.35972 0.36265 Alpha virt. eigenvalues -- 0.36768 0.37010 0.37154 0.37626 0.37930 Alpha virt. eigenvalues -- 0.38235 0.38615 0.39185 0.39271 0.39689 Alpha virt. eigenvalues -- 0.39909 0.40518 0.40847 0.40958 0.41580 Alpha virt. eigenvalues -- 0.41927 0.42075 0.42605 0.42975 0.43235 Alpha virt. eigenvalues -- 0.43612 0.44039 0.44501 0.44563 0.45169 Alpha virt. eigenvalues -- 0.45805 0.46105 0.46532 0.46928 0.47643 Alpha virt. eigenvalues -- 0.47808 0.47936 0.48423 0.48757 0.49208 Alpha virt. eigenvalues -- 0.49505 0.49797 0.50002 0.50771 0.50879 Alpha virt. eigenvalues -- 0.51066 0.51539 0.51964 0.52434 0.52749 Alpha virt. eigenvalues -- 0.52973 0.53385 0.53893 0.54605 0.54941 Alpha virt. eigenvalues -- 0.55496 0.55760 0.56189 0.56523 0.56826 Alpha virt. eigenvalues -- 0.57377 0.57731 0.58472 0.58551 0.58736 Alpha virt. eigenvalues -- 0.59360 0.59743 0.60016 0.60243 0.60493 Alpha virt. eigenvalues -- 0.60720 0.61429 0.61525 0.61804 0.61939 Alpha virt. eigenvalues -- 0.62397 0.62625 0.62803 0.63191 0.63667 Alpha virt. eigenvalues -- 0.64192 0.64478 0.64884 0.65402 0.65728 Alpha virt. eigenvalues -- 0.66362 0.66533 0.66972 0.67517 0.67654 Alpha virt. eigenvalues -- 0.67864 0.68611 0.68869 0.69167 0.69792 Alpha virt. eigenvalues -- 0.69888 0.70246 0.70632 0.70815 0.71154 Alpha virt. eigenvalues -- 0.71576 0.71729 0.72120 0.72381 0.72642 Alpha virt. eigenvalues -- 0.73136 0.73286 0.73903 0.74201 0.74370 Alpha virt. eigenvalues -- 0.74934 0.75462 0.75958 0.76008 0.76438 Alpha virt. eigenvalues -- 0.76616 0.77131 0.77259 0.77496 0.77710 Alpha virt. eigenvalues -- 0.78004 0.78134 0.78626 0.79025 0.79510 Alpha virt. eigenvalues -- 0.79613 0.80142 0.80204 0.80456 0.80929 Alpha virt. eigenvalues -- 0.81364 0.81593 0.81957 0.82138 0.82297 Alpha virt. eigenvalues -- 0.83156 0.83172 0.83721 0.83895 0.84538 Alpha virt. eigenvalues -- 0.84748 0.85465 0.85659 0.85961 0.86379 Alpha virt. eigenvalues -- 0.86648 0.87293 0.87483 0.87909 0.88452 Alpha virt. eigenvalues -- 0.89083 0.89502 0.89706 0.89959 0.90134 Alpha virt. eigenvalues -- 0.90784 0.91068 0.91333 0.91724 0.92050 Alpha virt. eigenvalues -- 0.92313 0.92547 0.93037 0.93240 0.93506 Alpha virt. eigenvalues -- 0.93730 0.94100 0.94487 0.95098 0.95482 Alpha virt. eigenvalues -- 0.95883 0.96509 0.96835 0.96900 0.97353 Alpha virt. eigenvalues -- 0.97798 0.97904 0.98519 0.98810 0.98941 Alpha virt. eigenvalues -- 0.99652 1.00378 1.01110 1.01187 1.02028 Alpha virt. eigenvalues -- 1.02160 1.02305 1.02980 1.03703 1.04002 Alpha virt. eigenvalues -- 1.04128 1.04679 1.04806 1.05593 1.06012 Alpha virt. eigenvalues -- 1.06867 1.07145 1.07736 1.08483 1.08919 Alpha virt. eigenvalues -- 1.09193 1.09951 1.10461 1.11494 1.12051 Alpha virt. eigenvalues -- 1.12507 1.13438 1.13695 1.14079 1.14279 Alpha virt. eigenvalues -- 1.15018 1.15138 1.15515 1.15905 1.17090 Alpha virt. eigenvalues -- 1.17340 1.17678 1.18331 1.19281 1.20159 Alpha virt. eigenvalues -- 1.20323 1.21143 1.21319 1.22002 1.22391 Alpha virt. eigenvalues -- 1.22970 1.24002 1.24445 1.25125 1.25261 Alpha virt. eigenvalues -- 1.25458 1.26208 1.26788 1.27243 1.27844 Alpha virt. eigenvalues -- 1.28369 1.29401 1.29807 1.30004 1.30771 Alpha virt. eigenvalues -- 1.31120 1.31195 1.31571 1.31900 1.32757 Alpha virt. eigenvalues -- 1.33508 1.33844 1.34766 1.34957 1.35303 Alpha virt. eigenvalues -- 1.36446 1.36917 1.38243 1.38466 1.39106 Alpha virt. eigenvalues -- 1.39693 1.40347 1.41040 1.41881 1.42211 Alpha virt. eigenvalues -- 1.42590 1.43451 1.43889 1.45261 1.45691 Alpha virt. eigenvalues -- 1.45812 1.46884 1.47331 1.47685 1.48163 Alpha virt. eigenvalues -- 1.48830 1.49008 1.49814 1.50578 1.51215 Alpha virt. eigenvalues -- 1.51590 1.51847 1.52735 1.53580 1.54247 Alpha virt. eigenvalues -- 1.54381 1.55363 1.55900 1.56501 1.56697 Alpha virt. eigenvalues -- 1.57368 1.57703 1.58330 1.59334 1.59806 Alpha virt. eigenvalues -- 1.60194 1.60945 1.61478 1.61941 1.63064 Alpha virt. eigenvalues -- 1.63670 1.64423 1.65494 1.65944 1.66472 Alpha virt. eigenvalues -- 1.67108 1.68786 1.69689 1.70560 1.71679 Alpha virt. eigenvalues -- 1.72835 1.73777 1.74936 1.75199 1.76287 Alpha virt. eigenvalues -- 1.76589 1.76928 1.77988 1.79114 1.79490 Alpha virt. eigenvalues -- 1.80142 1.80968 1.81584 1.82498 1.82797 Alpha virt. eigenvalues -- 1.83158 1.84808 1.85303 1.87324 1.88280 Alpha virt. eigenvalues -- 1.89115 1.90292 1.91480 1.91691 1.92705 Alpha virt. eigenvalues -- 1.94641 1.95103 1.95637 1.96850 1.99376 Alpha virt. eigenvalues -- 1.99647 2.00231 2.01073 2.02658 2.03430 Alpha virt. eigenvalues -- 2.04216 2.04820 2.06014 2.07275 2.07822 Alpha virt. eigenvalues -- 2.07983 2.08385 2.09272 2.10252 2.11597 Alpha virt. eigenvalues -- 2.12668 2.13709 2.14420 2.16248 2.16925 Alpha virt. eigenvalues -- 2.17517 2.18583 2.19799 2.20687 2.21962 Alpha virt. eigenvalues -- 2.25164 2.25572 2.26767 2.28033 2.28282 Alpha virt. eigenvalues -- 2.29360 2.30324 2.31481 2.32440 2.32827 Alpha virt. eigenvalues -- 2.35158 2.35476 2.37255 2.38907 2.40418 Alpha virt. eigenvalues -- 2.41641 2.43210 2.43727 2.44736 2.45309 Alpha virt. eigenvalues -- 2.46518 2.48485 2.49155 2.50411 2.52064 Alpha virt. eigenvalues -- 2.52679 2.53680 2.55203 2.56350 2.56950 Alpha virt. eigenvalues -- 2.58314 2.58505 2.59747 2.61943 2.64706 Alpha virt. eigenvalues -- 2.66483 2.66861 2.68385 2.70605 2.71021 Alpha virt. eigenvalues -- 2.72957 2.73395 2.77089 2.80624 2.81528 Alpha virt. eigenvalues -- 2.82004 2.83682 2.85525 2.85584 2.85985 Alpha virt. eigenvalues -- 2.87867 2.88689 2.89981 2.91670 2.92020 Alpha virt. eigenvalues -- 2.92393 2.94229 2.94980 2.95210 2.96359 Alpha virt. eigenvalues -- 2.96679 2.97613 2.98307 2.99026 2.99566 Alpha virt. eigenvalues -- 3.00017 3.01306 3.02242 3.03382 3.04187 Alpha virt. eigenvalues -- 3.05726 3.06285 3.07757 3.08666 3.09425 Alpha virt. eigenvalues -- 3.10493 3.11997 3.12548 3.14397 3.15156 Alpha virt. eigenvalues -- 3.15847 3.16611 3.16731 3.17591 3.18078 Alpha virt. eigenvalues -- 3.18664 3.21365 3.21998 3.22754 3.24155 Alpha virt. eigenvalues -- 3.24801 3.24835 3.25614 3.26757 3.27995 Alpha virt. eigenvalues -- 3.28361 3.29274 3.30286 3.30662 3.32617 Alpha virt. eigenvalues -- 3.33411 3.34140 3.34339 3.34752 3.35180 Alpha virt. eigenvalues -- 3.36318 3.36500 3.38105 3.38364 3.38986 Alpha virt. eigenvalues -- 3.39938 3.40773 3.41036 3.41227 3.41485 Alpha virt. eigenvalues -- 3.42275 3.43221 3.43944 3.44472 3.44577 Alpha virt. eigenvalues -- 3.45225 3.46032 3.47209 3.47481 3.48281 Alpha virt. eigenvalues -- 3.48546 3.48934 3.49331 3.49843 3.50847 Alpha virt. eigenvalues -- 3.51380 3.51625 3.52693 3.53260 3.53861 Alpha virt. eigenvalues -- 3.54161 3.55672 3.57302 3.57652 3.58277 Alpha virt. eigenvalues -- 3.59473 3.59653 3.60049 3.60144 3.60338 Alpha virt. eigenvalues -- 3.61208 3.61331 3.62294 3.62897 3.63943 Alpha virt. eigenvalues -- 3.64000 3.64750 3.65542 3.65786 3.66482 Alpha virt. eigenvalues -- 3.66918 3.67096 3.68131 3.68359 3.68986 Alpha virt. eigenvalues -- 3.69539 3.70676 3.71702 3.72080 3.72662 Alpha virt. eigenvalues -- 3.73673 3.74384 3.75745 3.75927 3.76291 Alpha virt. eigenvalues -- 3.76793 3.77538 3.78299 3.78661 3.79430 Alpha virt. eigenvalues -- 3.81120 3.82777 3.83362 3.84248 3.85261 Alpha virt. eigenvalues -- 3.85605 3.86130 3.87088 3.88597 3.89573 Alpha virt. eigenvalues -- 3.90025 3.91052 3.91856 3.92988 3.93136 Alpha virt. eigenvalues -- 3.94048 3.94972 3.96056 3.97221 3.97677 Alpha virt. eigenvalues -- 3.98456 3.99282 4.00928 4.01736 4.03518 Alpha virt. eigenvalues -- 4.04255 4.05893 4.05972 4.06058 4.07979 Alpha virt. eigenvalues -- 4.08006 4.08856 4.10565 4.11746 4.12756 Alpha virt. eigenvalues -- 4.13902 4.14113 4.14618 4.15322 4.18168 Alpha virt. eigenvalues -- 4.19370 4.20241 4.23590 4.26262 4.29511 Alpha virt. eigenvalues -- 4.30769 4.35062 4.36567 4.41197 4.43012 Alpha virt. eigenvalues -- 4.44988 4.48656 4.53368 4.57248 4.58665 Alpha virt. eigenvalues -- 4.67260 4.67480 4.69007 4.79940 4.80213 Alpha virt. eigenvalues -- 4.80880 4.81893 4.85002 4.85740 4.90232 Alpha virt. eigenvalues -- 4.92867 4.98129 4.99325 5.00586 5.01005 Alpha virt. eigenvalues -- 5.03800 5.04516 5.05582 5.06163 5.08439 Alpha virt. eigenvalues -- 5.09562 5.10205 5.11809 5.13325 5.16390 Alpha virt. eigenvalues -- 5.17422 5.18054 5.22833 5.23369 5.28674 Alpha virt. eigenvalues -- 5.31174 5.32704 5.35761 5.39509 5.43196 Alpha virt. eigenvalues -- 5.50112 5.51574 5.57877 5.65564 5.70830 Alpha virt. eigenvalues -- 5.72125 5.77473 5.93667 6.02519 6.50500 Alpha virt. eigenvalues -- 6.57789 6.61969 6.72071 6.89197 6.95016 Alpha virt. eigenvalues -- 6.95293 7.03765 7.10215 7.23775 7.42540 Alpha virt. eigenvalues -- 8.14586 8.16087 8.18940 8.19162 8.23687 Alpha virt. eigenvalues -- 8.23971 8.24545 8.24830 8.28538 8.30235 Alpha virt. eigenvalues -- 8.31540 8.31897 8.33078 8.35750 8.39100 Alpha virt. eigenvalues -- 8.39884 8.40122 8.40780 8.43044 8.43845 Alpha virt. eigenvalues -- 8.45332 8.46696 8.48450 8.51364 8.54588 Alpha virt. eigenvalues -- 8.55882 8.56666 8.61395 8.62800 8.63550 Alpha virt. eigenvalues -- 8.65968 8.67463 8.68639 8.71632 8.73487 Alpha virt. eigenvalues -- 8.74422 8.75811 8.81588 8.87058 8.91159 Alpha virt. eigenvalues -- 9.10492 9.15056 9.17191 9.23866 9.28676 Alpha virt. eigenvalues -- 9.29464 9.48741 9.54163 9.72755 9.74005 Alpha virt. eigenvalues -- 17.53927 17.94369 18.02757 23.74797 23.79422 Alpha virt. eigenvalues -- 23.92906 23.95081 24.01571 24.02648 24.06926 Alpha virt. eigenvalues -- 24.09116 24.09355 24.11371 24.14601 24.15598 Alpha virt. eigenvalues -- 24.16902 24.21396 24.24899 24.25769 24.25992 Alpha virt. eigenvalues -- 24.28144 24.32361 24.34620 24.38852 35.69529 Alpha virt. eigenvalues -- 35.71629 35.81457 35.83687 35.96236 50.22605 Alpha virt. eigenvalues -- 66.99777 67.02131 189.71324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.600710 -0.005059 0.000930 -0.009044 0.008183 0.000487 2 F -0.005059 9.269760 0.000139 0.000209 0.000918 0.000013 3 F 0.000930 0.000139 9.243183 -0.001853 0.000516 -0.004191 4 O -0.009044 0.000209 -0.001853 8.274419 0.090012 -0.000826 5 H 0.008183 0.000918 0.000516 0.090012 0.504228 0.003732 6 N 0.000487 0.000013 -0.004191 -0.000826 0.003732 6.923844 7 N 0.004377 0.000233 -0.016214 -0.001885 -0.008191 -0.012942 8 N 0.008089 0.000317 -0.000809 0.024000 -0.029240 0.010390 9 N -0.373916 0.000568 0.000656 0.010087 -0.000142 0.000014 10 N 0.000047 -0.000000 -0.000000 -0.000000 0.000000 0.000000 11 C 0.000250 -0.000345 -0.006942 0.030956 -0.040176 0.287877 12 C -0.004868 0.000229 0.006997 -0.041194 0.036354 0.192823 13 C -0.093492 0.004248 -0.022011 0.075670 -0.326183 -0.008902 14 C -0.601705 0.005278 0.066332 0.186373 -0.082844 0.024376 15 C -0.365915 -0.009715 0.110977 -0.095640 0.044074 0.035072 16 C -0.258909 -0.085545 0.018559 -0.100604 0.249063 0.012276 17 C 0.013248 0.340640 0.000094 0.054521 0.120355 0.000132 18 C 0.076937 -0.190825 0.057309 0.006225 0.027671 0.001875 19 C 0.008189 -0.010642 -0.240442 0.006769 -0.034959 -0.018238 20 C 0.197320 -0.012197 0.176079 -0.005054 -0.032770 -0.006851 21 C 0.174828 -0.007607 -0.143441 0.027731 0.032756 -0.008206 22 C -0.338893 -0.008231 -0.025960 -0.104945 0.062493 -0.003511 23 C -2.970549 0.005521 -0.000564 0.034200 -0.003511 0.000030 24 C 2.165277 0.000395 -0.000884 0.011765 -0.006413 -0.000297 25 C 0.381609 0.000343 -0.000283 0.000808 -0.000401 -0.000002 26 C -0.261580 0.000017 -0.000011 -0.000290 -0.000221 -0.000001 27 C -0.054886 -0.000016 -0.000001 -0.000294 0.000002 0.000000 28 C -0.036381 0.000013 0.000001 0.000035 -0.000025 -0.000000 29 C -0.053829 0.000022 0.000034 0.000007 -0.000102 0.000000 30 C 0.300739 0.000276 0.000347 -0.000865 -0.000455 -0.000000 31 C -0.015376 0.000000 0.000000 0.000001 -0.000002 -0.000000 32 H 0.000326 -0.000125 -0.000607 0.002857 -0.007911 -0.023183 33 H 0.000124 0.000003 -0.000236 -0.002675 0.003807 -0.005241 34 H -0.022583 -0.032068 -0.001482 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-0.693975 0.310531 -0.124686 -0.075412 -0.266802 23 C -0.919522 0.296863 -0.228213 -0.048375 0.518740 -1.223010 24 C 0.937818 -0.225021 0.146885 -0.306484 0.106359 0.096239 25 C 6.716931 0.544472 -0.944692 0.175049 -0.739972 0.793567 26 C 0.544472 7.297023 -0.413848 0.473492 -0.540035 -0.019198 27 C -0.944692 -0.413848 8.185825 -0.136019 -0.904663 -0.431793 28 C 0.175049 0.473492 -0.136019 8.238987 0.286744 0.284733 29 C -0.739972 -0.540035 -0.904663 0.286744 8.081096 -0.703620 30 C 0.793567 -0.019198 -0.431793 0.284733 -0.703620 7.267509 31 C -1.118620 -0.361237 0.659469 -4.188008 0.167299 -0.304065 32 H 0.000006 0.000001 0.000000 0.000000 0.000000 0.000003 33 H -0.000025 -0.000008 -0.000002 0.000000 0.000000 0.000036 34 H -0.014708 -0.007588 -0.000121 -0.000207 0.003974 0.004228 35 H -0.001154 -0.000628 -0.000058 0.000052 0.000601 0.000847 36 H 0.014947 -0.003523 -0.000445 0.001983 -0.014006 0.024311 37 H -0.042670 -0.005601 -0.029159 0.004166 0.029803 -0.023803 38 H -0.031091 0.411078 -0.020073 -0.001276 -0.065672 0.033311 39 H 0.062976 -0.030898 0.272739 0.033411 0.036972 -0.023219 40 H 0.036511 -0.014204 0.039862 0.028711 0.277685 -0.034538 41 H -0.067273 -0.017181 -0.013069 -0.011250 0.035981 0.371030 42 H -0.000505 0.000579 0.000167 -0.000064 0.000129 -0.001671 43 H 0.000960 0.000136 0.000019 -0.000004 -0.000160 -0.000161 31 32 33 34 35 36 1 S -0.015376 0.000326 0.000124 -0.022583 -0.000888 0.145273 2 F 0.000000 -0.000125 0.000003 -0.032068 0.001555 -0.000092 3 F 0.000000 -0.000607 -0.000236 -0.001482 -0.000445 0.029502 4 O 0.000001 0.002857 -0.002675 -0.056339 0.000786 0.000624 5 H -0.000002 -0.007911 0.003807 -0.047350 0.000197 0.011559 6 N -0.000000 -0.023183 -0.005241 -0.000171 0.000079 -0.000178 7 N 0.000000 -0.072627 -0.004613 0.002117 0.000288 -0.005599 8 N -0.000000 0.038857 -0.083543 -0.009553 -0.000935 -0.006557 9 N -0.004613 -0.000032 -0.000035 0.000841 0.000489 -0.034409 10 N -0.202146 -0.000000 0.000000 0.000000 -0.000000 0.000002 11 C 0.000000 0.411539 -0.020218 0.004624 0.000043 -0.006241 12 C -0.000000 -0.038486 0.417078 0.000989 -0.000475 0.019419 13 C -0.000081 -0.005887 -0.006604 0.134353 -0.003008 -0.035065 14 C -0.000228 0.016080 0.048673 0.522630 0.008965 -0.202599 15 C 0.000481 0.008905 0.017083 0.150248 0.029926 -0.132015 16 C 0.000502 -0.001492 0.012710 0.297205 0.053207 0.081015 17 C 0.000017 -0.003635 0.002839 -0.715309 -0.061448 0.056611 18 C -0.000168 -0.001504 0.004813 -0.133874 0.311758 0.042330 19 C -0.000044 -0.003566 -0.004590 0.136994 0.005360 0.063617 20 C -0.000047 -0.000702 -0.014785 0.044893 -0.124688 -0.079763 21 C 0.000897 0.003494 0.002936 -0.193051 -0.010575 0.226178 22 C -0.009986 0.000020 0.004898 -0.003847 0.002020 0.048170 23 C 0.027842 0.000064 -0.000151 0.046104 0.001420 -0.119075 24 C 0.054317 0.000062 0.000253 -0.100607 -0.005086 0.005011 25 C -1.118620 0.000006 -0.000025 -0.014708 -0.001154 0.014947 26 C -0.361237 0.000001 -0.000008 -0.007588 -0.000628 -0.003523 27 C 0.659469 0.000000 -0.000002 -0.000121 -0.000058 -0.000445 28 C -4.188008 0.000000 0.000000 -0.000207 0.000052 0.001983 29 C 0.167299 0.000000 0.000000 0.003974 0.000601 -0.014006 30 C -0.304065 0.000003 0.000036 0.004228 0.000847 0.024311 31 C 12.062543 0.000000 -0.000000 0.000021 0.000015 -0.000417 32 H 0.000000 0.570022 0.002021 0.000720 0.000027 -0.000424 33 H -0.000000 0.002021 0.545579 -0.000649 0.000061 0.006083 34 H 0.000021 0.000720 -0.000649 0.885994 0.001880 -0.012311 35 H 0.000015 0.000027 0.000061 0.001880 0.628980 0.001327 36 H -0.000417 -0.000424 0.006083 -0.012311 0.001327 0.785042 37 H 0.003575 -0.000005 0.000002 0.005463 0.000057 -0.002109 38 H 0.017809 0.000000 0.000000 -0.001614 -0.000001 0.001131 39 H -0.065654 -0.000000 -0.000000 0.000053 0.000000 -0.000069 40 H -0.040665 -0.000000 -0.000000 -0.000028 0.000013 0.000405 41 H 0.021560 0.000001 -0.000015 0.000455 -0.000383 -0.008570 42 H 0.000009 0.001599 -0.030839 0.007681 -0.000207 -0.053243 43 H -0.000002 0.000215 -0.000199 -0.006344 -0.000106 -0.011362 37 38 39 40 41 42 1 S -0.271775 0.035802 -0.000354 0.000167 0.004206 -0.012588 2 F 0.000092 0.000012 -0.000000 -0.000001 0.000011 0.000016 3 F -0.000003 0.000000 -0.000000 -0.000001 0.000025 -0.037529 4 O 0.001107 0.000077 -0.000002 0.000004 -0.000400 0.017052 5 H 0.000690 0.000025 -0.000000 0.000003 -0.000188 -0.016400 6 N 0.000002 -0.000000 0.000000 0.000000 -0.000001 -0.002598 7 N -0.000025 -0.000006 0.000000 -0.000000 0.000046 0.007367 8 N -0.000046 0.000005 -0.000000 -0.000000 0.000019 0.024130 9 N 0.021857 0.002059 -0.000263 0.001482 -0.038119 0.005948 10 N -0.000013 0.000014 -0.003794 -0.003415 -0.000276 -0.000000 11 C -0.000017 -0.000001 0.000000 0.000000 0.000020 0.018595 12 C -0.000019 0.000004 -0.000000 -0.000000 -0.000062 -0.020406 13 C -0.002450 -0.000520 0.000017 -0.000061 0.003704 0.507887 14 C 0.005898 -0.008436 0.000316 0.000555 0.003900 -0.104612 15 C 0.008295 -0.002864 0.000146 0.000142 -0.005926 -0.092868 16 C 0.004409 0.002086 -0.000105 0.000121 -0.009419 -0.126953 17 C -0.012066 0.002817 -0.000099 0.000167 -0.004200 -0.030593 18 C -0.000662 0.000313 -0.000010 0.000085 -0.001713 -0.002144 19 C 0.000470 -0.000136 0.000002 -0.000004 -0.002080 0.000681 20 C 0.001596 -0.000772 0.000040 -0.000205 0.011231 0.197797 21 C 0.008853 -0.002962 0.000426 0.000815 -0.001872 -0.018334 22 C 0.074414 -0.035730 0.002734 0.007883 -0.008638 -0.068837 23 C 0.596982 -0.075340 0.012062 0.000871 -0.017949 0.007262 24 C -0.244678 0.085824 -0.005494 -0.008110 0.063436 -0.004821 25 C -0.042670 -0.031091 0.062976 0.036511 -0.067273 -0.000505 26 C -0.005601 0.411078 -0.030898 -0.014204 -0.017181 0.000579 27 C -0.029159 -0.020073 0.272739 0.039862 -0.013069 0.000167 28 C 0.004166 -0.001276 0.033411 0.028711 -0.011250 -0.000064 29 C 0.029803 -0.065672 0.036972 0.277685 0.035981 0.000129 30 C -0.023803 0.033311 -0.023219 -0.034538 0.371030 -0.001671 31 C 0.003575 0.017809 -0.065654 -0.040665 0.021560 0.000009 32 H -0.000005 0.000000 -0.000000 -0.000000 0.000001 0.001599 33 H 0.000002 0.000000 -0.000000 -0.000000 -0.000015 -0.030839 34 H 0.005463 -0.001614 0.000053 -0.000028 0.000455 0.007681 35 H 0.000057 -0.000001 0.000000 0.000013 -0.000383 -0.000207 36 H -0.002109 0.001131 -0.000069 0.000405 -0.008570 -0.053243 37 H 0.771350 -0.056199 0.003327 -0.000151 -0.002443 -0.000070 38 H -0.056199 0.592800 -0.007347 0.001315 -0.002300 -0.000019 39 H 0.003327 -0.007347 0.515318 -0.001658 0.001076 0.000001 40 H -0.000151 0.001315 -0.001658 0.516717 -0.010687 -0.000001 41 H -0.002443 -0.002300 0.001076 -0.010687 0.573009 0.000378 42 H -0.000070 -0.000019 0.000001 -0.000001 0.000378 0.631210 43 H 0.000056 0.000002 -0.000000 -0.000005 0.000202 -0.009448 43 1 S 0.002518 2 F -0.000020 3 F -0.003940 4 O 0.017811 5 H -0.006815 6 N 0.002239 7 N -0.008886 8 N -0.035527 9 N -0.003712 10 N -0.000000 11 C 0.010556 12 C -0.037957 13 C 0.358757 14 C -0.079826 15 C -0.068324 16 C -0.001658 17 C 0.008589 18 C 0.001303 19 C -0.037351 20 C 0.013683 21 C 0.090748 22 C 0.033632 23 C -0.001396 24 C 0.006211 25 C 0.000960 26 C 0.000136 27 C 0.000019 28 C -0.000004 29 C -0.000160 30 C -0.000161 31 C -0.000002 32 H 0.000215 33 H -0.000199 34 H -0.006344 35 H -0.000106 36 H -0.011362 37 H 0.000056 38 H 0.000002 39 H -0.000000 40 H -0.000005 41 H 0.000202 42 H -0.009448 43 H 0.514400 Mulliken charges: 1 1 S -0.377043 2 F -0.268341 3 F -0.203834 4 O -0.452196 5 H 0.447665 6 N -0.399922 7 N -0.195511 8 N 0.388204 9 N -0.061041 10 N -0.319477 11 C 0.128628 12 C 0.095081 13 C -0.300058 14 C -0.254511 15 C 0.582502 16 C -0.012728 17 C -0.115479 18 C 0.250279 19 C -0.220618 20 C -0.200312 21 C -0.481283 22 C 0.489391 23 C 0.389473 24 C -0.343962 25 C 0.713556 26 C -0.285079 27 C -0.424192 28 C 0.775154 29 C -0.536257 30 C -0.009988 31 C -0.705000 32 H 0.103368 33 H 0.105428 34 H 0.108338 35 H 0.160130 36 H 0.163532 37 H 0.151499 38 H 0.125877 39 H 0.197352 40 H 0.200222 41 H 0.133725 42 H 0.206264 43 H 0.251164 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.377043 2 F -0.268341 3 F -0.203834 4 O -0.004531 6 N -0.399922 7 N -0.195511 8 N 0.388204 9 N -0.061041 10 N -0.319477 11 C 0.231996 12 C 0.200509 13 C 0.157369 14 C -0.254511 15 C 0.582502 16 C 0.095610 17 C -0.115479 18 C 0.410409 19 C -0.220618 20 C -0.200312 21 C -0.317751 22 C 0.489391 23 C 0.540972 24 C -0.343962 25 C 0.713556 26 C -0.159202 27 C -0.226840 28 C 0.775154 29 C -0.336036 30 C 0.123737 31 C -0.705000 Electronic spatial extent (au): = 99998.6720 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4042 Y= -6.0276 Z= -2.4589 Tot= 7.3462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.4129 YY= -269.0567 ZZ= -304.1736 XY= 25.2150 XZ= 35.6977 YZ= -75.3505 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 84.1348 YY= -24.5090 ZZ= -59.6259 XY= 25.2150 XZ= 35.6977 YZ= -75.3505 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -961.7555 YYY= -5130.9979 ZZZ= -6521.1383 XYY= -194.4667 XXY= -1202.7161 XXZ= -1084.5905 XZZ= -110.1923 YZZ= -3084.0951 YYZ= -2226.9214 XYZ= 324.0944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7455.4506 YYYY= -75602.5692 ZZZZ= -121779.5927 XXXY= -6856.4652 XXXZ= -3822.7771 YYYX= -7040.1709 YYYZ= -39439.7250 ZZZX= -2249.2789 ZZZY= -61334.0593 XXYY= -10789.2674 XXZZ= -12368.9446 YYZZ= -41184.1092 XXYZ= -8230.6322 YYXZ= 1186.6782 ZZXY= 48.1511 N-N= 2.866396859187D+03 E-N=-9.844563406228D+03 KE= 1.749090740302D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\28-Jun-2023\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=acetonitrile)\\isavuconazole_2113413_M06 L_acetonitrile_UV\\0,1\S,0,1.646358,5.301153,7.296639\F,0,-1.111854,7. 921406,3.842713\F,0,3.888663,9.620261,3.883433\O,0,3.115082,5.624581,4 .903698\H,0,3.257122,5.387646,3.965586\N,0,5.256346,7.457107,0.950222\ N,0,4.349497,6.05319,2.457961\N,0,4.95125,7.088503,3.082098\N,0,2.0541 86,7.542689,8.479313\N,0,-0.390761,9.413273,15.446685\C,0,4.555711,6.3 20183,1.180931\C,0,5.48344,7.914719,2.169788\C,0,4.939474,7.173643,4.5 34496\C,0,3.539704,6.927061,5.063235\C,0,2.419469,8.005466,4.927342\C, 0,1.063559,7.509372,4.595183\C,0,0.117145,8.360191,4.154982\C,0,0.3456 71,9.791514,4.256687\C,0,1.633314,10.180026,4.202795\C,0,2.658831,9.34 4517,4.365253\C,0,3.075383,7.577885,6.296567\C,0,2.296035,6.917893,7.3 64743\C,0,1.008659,5.522737,8.872135\C,0,1.323609,6.765063,9.351146\C, 0,0.953263,7.318337,10.667589\C,0,0.296713,6.535739,11.626995\C,0,-0.0 52188,7.069665,12.857103\C,0,0.257843,8.404613,13.144277\C,0,0.916788, 9.196106,12.197402\C,0,1.260019,8.651456,10.969022\C,0,-0.101465,8.963 284,14.419625\H,0,4.187684,5.672918,0.398137\H,0,6.011187,8.818563,2.4 37649\H,0,0.834435,6.458571,4.722432\H,0,-0.485733,10.427489,4.555552\ H,0,3.702622,8.371877,6.689583\H,0,0.444487,4.734109,9.347986\H,0,0.05 8119,5.498473,11.419026\H,0,-0.55979,6.460566,13.596387\H,0,1.154619,1 0.228791,12.426627\H,0,1.769825,9.255016,10.227733\H,0,5.325963,8.1486 14,4.820312\H,0,5.584712,6.391735,4.943933\\Version=ES64L-G16RevA.03\H F=-1754.6631776\RMSD=4.391e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 1 days 6 hours 8 minutes 2.5 seconds. Elapsed time: 0 days 7 hours 32 minutes 28.8 seconds. File lengths (MBytes): RWF= 4546 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 03:25:14 2023.