Entering Gaussian System, Link 0=g09 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_methanol_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_methanol_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-8521.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 8523. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 9-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_methanol_UV.chk ---------------------------------------------------------------------- # APF/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=metha nol) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=3,74=-43/1,2,8,3; 4//1; 5/5=2,38=5,53=3/2; 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 0.75141 -1.71503 2.56291 F -3.56915 -1.1419 1.73231 F -7.01046 -1.11204 -1.43764 O -0.87348 0.28954 -1.25881 N -2.13017 2.04075 0.73005 N 1.55013 -1.01792 0.23015 N -1.82277 2.74287 -0.38302 N -3.48408 3.76174 0.75004 N 8.66024 0.93123 -1.67044 C -1.56119 -0.21009 -0.13894 C -0.88681 -1.56255 0.25637 C -1.43775 0.80163 1.02519 C -3.03817 -0.45775 -0.47616 C -0.80541 -2.51419 -0.94038 C 0.47831 -1.38365 0.86644 C -3.96897 -0.90708 0.46216 C -3.51936 -0.24308 -1.77008 C 2.65204 -0.96885 1.05548 C -5.30421 -1.13437 0.17125 C -4.85105 -0.45712 -2.11341 C -3.12155 2.65996 1.38944 C 2.40413 -1.31648 2.36123 C -5.7225 -0.89973 -1.13033 C 3.94867 -0.56559 0.49168 C -2.665 3.76255 -0.32754 C 5.11408 -0.52459 1.27315 C 4.03303 -0.20996 -0.8631 C 6.3259 -0.14091 0.72325 C 5.23991 0.17536 -1.42488 C 6.39634 0.21234 -0.633 C 7.64408 0.60854 -1.20484 H -1.52724 -2.01206 1.0212 H -0.3797 1.02652 1.18184 H -1.85888 0.40162 1.94734 H -0.15215 -2.10116 -1.71037 H -1.79691 -2.6784 -1.36997 H -0.40415 -3.4802 -0.62302 H -1.07187 1.24485 -1.31571 H -2.81557 0.09469 -2.52231 H -5.98914 -1.48173 0.93548 H -5.21096 -0.28698 -3.12183 H -3.535 2.28354 2.31478 H 3.08724 -1.36141 3.19731 H -2.67923 4.5287 -1.09072 H 5.08168 -0.79569 2.3231 H 3.13419 -0.24011 -1.46835 H 7.21992 -0.11345 1.33694 H 5.29315 0.44847 -2.47346 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715026 2.562910 2 9 0 -3.569149 -1.141901 1.732310 3 9 0 -7.010463 -1.112036 -1.437639 4 8 0 -0.873475 0.289536 -1.258813 5 7 0 -2.130169 2.040755 0.730048 6 7 0 1.550133 -1.017925 0.230148 7 7 0 -1.822773 2.742870 -0.383021 8 7 0 -3.484079 3.761740 0.750037 9 7 0 8.660244 0.931228 -1.670440 10 6 0 -1.561192 -0.210091 -0.138939 11 6 0 -0.886809 -1.562549 0.256367 12 6 0 -1.437750 0.801626 1.025191 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805405 -2.514189 -0.940379 15 6 0 0.478308 -1.383650 0.866439 16 6 0 -3.968969 -0.907083 0.462162 17 6 0 -3.519357 -0.243078 -1.770075 18 6 0 2.652042 -0.968849 1.055482 19 6 0 -5.304213 -1.134365 0.171250 20 6 0 -4.851048 -0.457117 -2.113414 21 6 0 -3.121554 2.659962 1.389443 22 6 0 2.404128 -1.316483 2.361231 23 6 0 -5.722499 -0.899734 -1.130328 24 6 0 3.948668 -0.565585 0.491675 25 6 0 -2.664999 3.762550 -0.327543 26 6 0 5.114084 -0.524593 1.273149 27 6 0 4.033030 -0.209958 -0.863100 28 6 0 6.325904 -0.140914 0.723248 29 6 0 5.239906 0.175358 -1.424881 30 6 0 6.396338 0.212342 -0.632996 31 6 0 7.644084 0.608543 -1.204835 32 1 0 -1.527238 -2.012058 1.021195 33 1 0 -0.379698 1.026518 1.181844 34 1 0 -1.858880 0.401618 1.947337 35 1 0 -0.152150 -2.101165 -1.710366 36 1 0 -1.796911 -2.678395 -1.369969 37 1 0 -0.404150 -3.480200 -0.623021 38 1 0 -1.071868 1.244848 -1.315705 39 1 0 -2.815569 0.094688 -2.522314 40 1 0 -5.989143 -1.481731 0.935483 41 1 0 -5.210959 -0.286984 -3.121834 42 1 0 -3.534995 2.283538 2.314779 43 1 0 3.087244 -1.361412 3.197306 44 1 0 -2.679232 4.528698 -1.090717 45 1 0 5.081678 -0.795694 2.323103 46 1 0 3.134192 -0.240109 -1.468350 47 1 0 7.219920 -0.113451 1.336941 48 1 0 5.293151 0.448468 -2.473458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436847 0.000000 3 F 8.752981 4.678901 0.000000 4 O 4.611300 4.273463 6.297540 0.000000 5 N 5.076296 3.633799 6.201309 2.932851 0.000000 6 N 2.562359 5.336563 8.722051 3.130549 4.811449 7 N 5.931085 4.755618 6.548637 2.772549 1.351436 8 N 7.156874 5.001779 6.401172 4.786119 2.189808 9 N 9.352730 12.862139 15.805068 9.564152 11.109744 10 C 3.861729 2.898574 5.674036 1.405951 2.478948 11 C 2.833223 3.090356 6.369596 2.392941 3.841109 12 C 3.672947 2.969878 6.386138 2.407762 1.449826 13 C 5.017733 2.372201 4.139037 2.420102 2.919232 14 C 3.916040 4.082245 6.380913 2.822571 5.029199 15 C 1.749974 4.146093 7.839913 3.023833 4.306890 16 C 5.229522 1.352136 3.591926 3.738413 3.484637 17 C 6.259461 3.616222 3.612952 2.746954 3.660103 18 C 2.538014 6.260292 9.979988 4.400996 5.659785 19 C 6.536650 2.333969 2.345274 4.868677 4.524179 20 C 7.405261 4.111178 2.355560 4.136293 4.661311 21 C 5.959648 3.843444 6.110972 4.205477 1.342037 22 C 1.712012 6.008832 10.154198 5.140690 5.872960 23 C 7.497748 3.590300 1.341031 4.994387 5.001231 24 C 3.979156 7.641262 11.141069 5.200818 6.618315 25 C 7.073218 5.395750 6.623969 4.017294 2.090244 26 C 4.702503 8.717249 12.437769 6.551679 7.704231 27 C 4.977127 8.086890 11.095160 4.947714 6.751952 28 C 6.077595 9.996612 13.545154 7.479633 8.732978 29 C 6.294650 9.449999 12.317836 6.116702 7.901989 30 C 6.767109 10.331485 13.496064 7.297108 8.826228 31 C 8.191692 11.722946 14.757044 8.523702 10.066331 32 H 2.767193 2.330721 6.076320 3.305023 4.107747 33 H 3.271516 3.895851 7.443262 2.596876 2.072907 34 H 3.416538 2.313808 6.347284 3.356037 2.059651 35 H 4.384793 4.944501 6.934639 2.537649 5.198431 36 H 4.784304 3.889187 5.444188 3.110258 5.176051 37 H 3.821167 4.586114 7.065067 3.851676 5.940613 38 H 5.208537 4.606884 6.390358 0.977352 2.436919 39 H 6.469769 4.494314 4.497759 2.325109 3.851598 40 H 6.938156 2.570367 2.609881 5.841437 5.228938 41 H 8.360949 5.195107 2.599123 4.755732 5.454047 42 H 5.867142 3.474776 6.139173 4.881628 2.131631 43 H 2.446143 6.819235 11.113442 6.186269 6.699515 44 H 8.006397 6.396650 7.120239 4.610804 3.131536 45 H 4.433271 8.677886 12.667404 7.033612 7.911637 46 H 4.909591 7.482796 10.182103 4.047941 6.144004 47 H 6.775666 10.845185 14.532696 8.509018 9.614213 48 H 7.118505 9.937712 12.445361 6.287122 8.240359 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961234 2.254297 0.000000 9 N 7.613482 10.716023 12.702562 0.000000 10 C 3.235609 2.974555 4.501468 10.398358 0.000000 11 C 2.497196 4.452132 5.944542 10.053742 1.562115 12 C 3.587521 2.428936 3.609078 10.452402 1.547258 13 C 4.676026 3.424882 4.416611 11.840968 1.535097 14 C 3.026136 5.383526 7.029942 10.099624 2.553897 15 C 1.299011 4.887156 6.495314 8.873471 2.558825 16 C 5.525089 4.317713 4.702754 12.939258 2.577695 17 C 5.504635 3.703809 4.731889 12.236487 2.548745 18 C 1.377602 5.989167 7.753951 6.865816 4.444513 19 C 6.855588 5.240285 5.255447 14.236030 3.867907 20 C 6.839730 4.733353 5.278893 13.589656 3.844831 21 C 6.057679 2.198939 1.324454 12.294803 3.606645 22 C 2.315159 6.471164 7.940735 7.774674 4.816505 23 C 7.399732 5.388404 5.502330 14.508874 4.333005 24 C 2.454787 6.709732 8.604547 5.395752 5.557212 25 C 6.397757 1.323695 1.353540 11.750782 4.127449 26 C 3.746061 7.844692 9.621575 4.833154 6.830243 27 C 2.830685 6.575720 8.653527 4.833758 5.640898 28 C 4.880603 8.714412 10.557802 3.511178 7.934383 29 C 4.216334 7.586766 9.679892 3.511460 6.932327 30 C 5.073882 8.603479 10.589318 2.591979 7.984036 31 C 6.468448 9.739205 11.730311 1.163398 9.302871 32 H 3.329304 4.966740 6.102417 10.940412 2.143397 33 H 2.968117 2.734435 4.159937 9.479723 2.160925 34 H 4.072494 3.303533 3.919849 11.136461 2.194391 35 H 2.799423 5.293156 7.178370 9.319619 2.833892 36 H 4.064510 5.510431 6.986866 11.066696 2.768307 37 H 3.257287 6.387229 7.988551 10.135138 3.502384 38 H 3.792716 1.917766 4.052258 9.743623 1.934183 39 H 5.279518 3.546137 4.960086 11.537754 2.710503 40 H 7.586389 6.078186 5.814097 15.073744 4.730560 41 H 7.581716 5.306686 5.862224 14.000031 4.714273 42 H 6.411230 3.228129 2.153158 12.900952 4.016817 43 H 3.359274 7.332949 8.684359 7.746578 5.836440 44 H 7.099101 2.103221 2.150437 11.910566 4.961050 45 H 4.111163 8.216811 9.829391 5.633541 7.108608 46 H 2.449313 5.886222 8.045965 5.652444 4.880048 47 H 5.847183 9.637797 11.398998 3.494314 8.904801 48 H 4.844582 7.763413 9.920104 3.495027 7.270880 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526965 2.530103 0.000000 14 C 1.531158 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488097 0.000000 16 C 3.157799 3.105440 1.395970 3.815501 4.490972 17 C 3.574602 3.638407 1.397082 3.634814 4.922747 18 C 3.676211 4.456669 5.914871 4.280827 2.221017 19 C 4.438924 4.407586 2.451915 4.835174 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175761 21 C 4.909944 2.534026 3.634216 6.128985 5.439057 22 C 3.914239 4.586002 6.197326 4.757755 2.438790 23 C 5.074066 5.089201 2.798017 5.178838 6.532324 24 C 4.942787 5.582777 7.054380 5.333765 3.585119 25 C 5.644430 3.478951 4.239368 6.575037 6.147304 26 C 6.174295 6.689310 8.338096 6.625598 4.732210 27 C 5.223746 5.875234 7.086116 5.359655 4.123701 28 C 7.366292 7.826485 9.445893 7.697770 5.979906 29 C 6.586619 7.140459 8.356284 6.634319 5.509398 30 C 7.548870 8.029307 9.459578 7.706722 6.310196 31 C 8.923278 9.353609 10.760044 9.011951 7.720580 32 H 1.094152 2.815110 2.634555 2.149640 2.107382 33 H 2.795879 1.092973 3.466915 4.149899 2.577705 34 H 2.768078 1.089821 2.828882 4.236820 3.133364 35 H 2.167457 4.190732 3.543053 1.090968 2.748132 36 H 2.172180 4.239851 2.696462 1.092975 3.443037 37 H 2.164178 4.703080 4.011842 1.093114 2.718960 38 H 3.222908 2.410417 2.733134 3.787114 3.751506 39 H 3.766645 3.870780 2.131076 3.653699 4.951642 40 H 5.147965 5.092833 3.427755 5.608562 6.468563 41 H 5.633612 5.711392 3.427792 5.397045 7.033972 42 H 5.103169 2.873593 3.943451 6.408190 5.626061 43 H 4.947997 5.465564 7.199423 5.796727 3.498569 44 H 6.490817 4.461996 5.036978 7.289450 6.982577 45 H 6.362570 6.836589 8.595467 6.947034 4.864008 46 H 4.570771 5.310896 6.255390 4.579369 3.716537 47 H 8.305816 8.711475 10.422780 8.680759 6.876344 48 H 7.048974 7.594096 8.615183 6.951263 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826176 0.000000 19 C 1.385339 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160890 2.425637 0.000000 21 C 3.781768 4.309112 6.827460 4.543667 4.997733 22 C 6.662615 7.301203 1.373787 8.015467 8.567295 23 C 2.368744 2.386275 8.655373 1.387127 1.386288 24 C 7.925053 7.809668 1.470285 9.275882 9.177868 25 C 4.912173 4.342336 7.250505 5.585161 5.076784 26 C 9.127204 9.158426 2.511253 10.494137 10.525076 27 C 8.140902 7.606724 2.482740 9.439731 8.975033 28 C 10.326645 10.156587 3.780624 11.685515 11.535636 29 C 9.462346 8.776043 3.762772 10.744368 10.134173 30 C 10.482942 9.991064 4.273865 11.805224 11.364132 31 C 11.829582 11.210137 5.702428 13.137341 12.573364 32 H 2.737798 3.858629 4.307649 3.969671 4.826109 33 H 4.140003 4.492567 3.631653 5.471888 5.749162 34 H 2.893254 4.122132 4.798125 4.169418 5.116658 35 H 4.551243 3.846315 4.098237 5.569464 4.994495 36 H 3.348445 3.009597 5.347761 4.130442 3.848966 37 H 4.528409 4.636724 4.297042 5.490394 5.579893 38 H 4.023035 2.900100 4.938673 5.077838 4.220809 39 H 3.352756 1.084097 6.620159 3.867713 2.148223 40 H 2.152988 3.867059 8.657224 1.083441 3.411871 41 H 3.843448 2.165802 8.929820 3.401640 1.084155 42 H 3.714914 4.803131 7.102343 4.405327 5.371413 43 H 7.581396 8.341026 2.220567 8.923291 9.593642 44 H 5.798497 4.892564 7.953092 6.368153 5.533629 45 H 9.240656 9.541347 2.745902 10.611875 10.883766 46 H 7.390983 6.660387 2.670816 8.642607 8.014191 47 H 11.251059 11.180448 4.655796 12.619628 12.559113 48 H 9.810313 8.867541 4.630082 11.036483 10.190902 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077952 8.854757 0.000000 24 C 7.822927 2.538640 9.811933 0.000000 25 C 2.090977 7.663037 5.632909 7.946349 0.000000 26 C 8.830665 3.025702 11.106258 1.403772 9.025295 27 C 8.031094 3.778099 9.783535 1.403212 7.805846 28 C 9.876395 4.409680 12.213745 2.425948 9.857866 29 C 9.165571 4.960027 11.018934 2.426825 8.749835 30 C 10.033512 5.219238 12.179912 2.803773 9.736791 31 C 11.262218 6.624175 13.451617 4.232354 10.816404 32 H 4.950275 4.211313 4.844227 5.688429 6.038186 33 H 3.198283 3.824957 6.132056 4.663248 3.871269 34 H 2.646830 4.614804 5.108140 6.064820 4.137725 35 H 6.410500 4.871159 5.727885 4.901398 6.527615 36 H 6.153624 5.781469 4.316399 6.398544 6.582249 37 H 7.009699 4.633989 5.933043 5.355796 7.593166 38 H 3.677171 5.671228 5.124643 5.634720 3.139005 39 H 4.687867 7.285990 3.372943 7.434715 4.277020 40 H 5.057941 8.515108 2.162729 9.989814 6.336217 41 H 5.779422 9.439990 2.145514 9.850575 5.539738 42 H 1.081145 6.945178 5.175631 8.212577 3.150593 43 H 7.615050 1.080596 9.826145 2.948869 8.471591 44 H 3.136721 8.480721 6.223417 8.507922 1.081490 45 H 8.950212 2.727994 11.343159 2.165823 9.370940 46 H 7.464030 4.044412 8.887651 2.147325 7.138161 47 H 10.707038 5.068364 13.198934 3.408811 10.747349 48 H 9.519452 5.902180 11.178828 3.409978 8.883707 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384958 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411744 1.403264 1.402064 0.000000 31 C 3.718239 3.718392 2.452914 2.452782 1.428582 32 H 6.810521 6.141231 8.078477 7.520792 8.394484 33 H 5.709284 5.018250 6.821899 6.252954 7.061954 34 H 7.066443 6.556461 8.293577 7.862303 8.651160 35 H 6.254611 4.670145 7.192374 5.859891 7.028210 36 H 7.706282 6.351245 8.763589 7.593663 8.719451 37 H 6.540794 5.517308 7.632621 6.772108 7.738320 38 H 6.935351 5.327410 7.797737 6.402673 7.570090 39 H 8.812970 7.053305 9.703387 8.130286 9.404392 40 H 11.149519 10.261397 12.389642 11.593481 12.598815 41 H 11.224030 9.516257 12.161628 10.597829 11.881624 42 H 9.152986 8.578545 10.278534 9.768744 10.564592 43 H 2.917315 4.325188 4.254350 5.325432 5.300756 44 H 9.584330 8.219558 10.304767 9.043007 10.060140 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393629 1.084042 3.872979 2.146750 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875045 2.148181 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381648 3.252015 0.000000 34 H 10.014256 2.606445 1.778893 0.000000 35 H 8.269180 3.059450 4.266035 4.749278 0.000000 36 H 9.998181 2.496877 4.716633 4.527123 1.776036 37 H 9.046016 2.473907 4.854755 4.877652 1.774137 38 H 8.739851 4.034340 2.600869 3.460906 3.492484 39 H 10.554816 4.319101 4.530183 4.581183 3.546101 40 H 13.957617 4.494128 6.149624 4.650798 6.438533 41 H 13.028008 5.806063 6.602122 6.116134 5.556532 42 H 11.839134 4.914936 3.580439 2.546762 6.846244 43 H 6.635085 5.143174 4.667332 5.397670 5.926732 44 H 11.043165 6.969128 4.766304 5.189946 7.122162 45 H 4.580846 6.844872 5.869374 7.053092 6.735435 46 H 4.596605 5.573739 4.579879 6.083543 3.784461 47 H 2.676157 8.956404 7.686207 9.113862 8.220979 48 H 2.676175 8.048882 6.773226 8.408161 6.060878 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822006 0.000000 39 H 3.171049 4.711908 2.412316 0.000000 40 H 4.931726 6.133104 6.056540 4.951063 0.000000 41 H 4.521460 6.288570 4.768719 2.498598 4.300559 42 H 6.420209 7.187039 4.508468 5.357808 4.701335 43 H 6.815381 5.592316 6.667689 8.347304 9.354738 44 H 7.266269 8.338896 3.663046 4.661384 7.154457 45 H 8.031085 6.780894 7.434438 9.307919 11.178516 46 H 5.501881 4.871615 4.463109 6.051660 9.516054 47 H 9.757538 8.561711 8.811087 10.753986 13.285808 48 H 7.827128 7.163643 6.518288 8.116581 11.943061 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485519 7.610425 0.000000 44 H 5.807398 4.167790 9.291544 0.000000 45 H 11.655235 9.150344 2.249897 10.011745 0.000000 46 H 8.507511 8.072107 4.798736 7.528614 4.298429 47 H 13.207480 11.062094 4.700785 11.199834 2.451540 48 H 10.549768 10.209351 6.348169 9.061961 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 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): 0.2741159 0.0623072 0.0594991 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 3090.3361705729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ 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: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.17D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.10D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3732. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3732. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3726 3634. Error on total polarization charges = 0.02064 SCF Done: E(RAPF) = -1794.60613421 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0035 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 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 0.11588072D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3732. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3732. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3726 3634. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 16 New state 10 was old state 19 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 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 136 NMult 120 NNew 16 Iteration 7 Dimension 140 NMult 136 NNew 4 Iteration 8 Dimension 142 NMult 140 NNew 2 Iteration 9 Dimension 144 NMult 142 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -2.3581 -0.6843 1.1208 7.2852 0.7250 2 -0.5885 0.0327 -0.2831 0.4275 0.0478 3 0.7783 0.1525 -0.1485 0.6510 0.0763 4 -0.6171 0.0308 -0.0838 0.3888 0.0468 5 -0.4941 -0.0343 0.0592 0.2488 0.0302 6 0.5914 0.1307 -0.2192 0.4149 0.0526 7 0.3515 -0.0410 0.2487 0.1871 0.0240 8 -0.6016 -0.2864 0.7135 0.9530 0.1240 9 0.4271 -0.0715 0.1352 0.2058 0.0272 10 -0.5766 0.1055 -0.5000 0.5936 0.0790 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3517 0.1021 -0.1674 0.1621 0.7242 2 0.0983 -0.0057 0.0479 0.0120 0.0477 3 -0.1367 -0.0269 0.0259 0.0201 0.0762 4 0.1117 -0.0056 0.0163 0.0128 0.0471 5 0.0902 0.0056 -0.0107 0.0083 0.0303 6 -0.1127 -0.0250 0.0417 0.0151 0.0528 7 -0.0678 0.0080 -0.0490 0.0071 0.0245 8 0.1178 0.0558 -0.1396 0.0365 0.1246 9 -0.0846 0.0133 -0.0263 0.0080 0.0269 10 0.1155 -0.0213 0.1005 0.0239 0.0797 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1244 1.5692 1.2022 2 -0.2075 0.4543 0.3187 3 0.0915 -0.4692 -0.4434 4 -0.2436 0.8366 0.4288 5 0.1052 0.4672 0.2715 6 0.0760 -0.6725 -0.4378 7 0.0325 -0.1456 -0.0824 8 -0.1139 1.9245 0.7535 9 -0.0241 0.2923 -0.1023 10 -0.4559 -1.1910 -0.1218 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.2740 -0.3148 -0.4997 0.6289 -1.1768 0.2913 2 0.4430 -0.0411 0.2078 -0.0445 0.0606 -0.1661 3 -1.4400 0.0937 -0.0013 -0.1628 0.3988 -0.0040 4 -0.5113 -0.0667 0.4729 0.0185 -0.6811 -0.3003 5 0.6496 -0.0159 0.0792 0.0663 -0.3206 -0.1245 6 -1.3981 0.0942 -0.0342 -0.2084 0.4667 0.0025 7 0.2910 -0.0538 0.1250 -0.0031 0.3974 0.0450 8 1.4043 -0.1404 -0.0020 0.3778 -1.3477 0.0829 9 -1.1733 0.0339 -0.0713 -0.0631 -0.4303 0.0301 10 0.3003 0.0309 0.1403 -0.2310 0.6148 -0.0726 <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 -62.2698 119.0122 -44.2248 4.1725 89.81 2 22.9352 -40.7751 -14.7686 -10.8695 96.85 3 15.4276 -38.6861 -22.4623 -15.2402 97.06 4 -2.3501 -105.9140 10.6855 -32.5262 103.12 5 1.6424 -7.6321 41.8899 11.9667 79.38 6 2.7229 -34.2326 -5.8387 -12.4495 95.83 7 -0.2754 -2.5259 5.2580 0.8189 87.33 8 44.8037 -101.6002 16.3273 -13.4897 91.62 9 24.8517 0.9306 4.9103 10.2309 71.96 10 5.3593 -88.6200 -56.6388 -46.6332 101.51 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) 1 207.3982 759.3128 -952.8201 4.6303 2 -86.3379 -10.5114 63.7900 -11.0198 3 -50.3543 50.5999 -46.5798 -15.4447 4 -106.3221 -18.2054 25.4127 -33.0383 5 36.7745 11.3271 -11.3600 12.2472 6 -31.7706 62.1396 -67.8559 -12.4957 7 -8.0904 -4.2171 14.4920 0.7282 8 -48.4605 389.8005 -380.1608 -12.9402 9 7.2898 14.7771 9.7817 10.6162 10 -185.8848 88.8183 -43.0627 -46.7097 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8294 -0.0698 -0.1876 1.0869 0.7246 2 -0.0578 -0.0002 -0.0135 0.0716 0.0477 3 -0.1064 -0.0041 -0.0039 0.1144 0.0763 4 -0.0689 -0.0002 -0.0014 0.0704 0.0470 5 -0.0446 -0.0002 -0.0006 0.0454 0.0303 6 -0.0666 -0.0033 -0.0091 0.0790 0.0527 7 -0.0238 -0.0003 -0.0122 0.0364 0.0242 8 -0.0709 -0.0160 -0.0996 0.1864 0.1243 9 -0.0361 -0.0010 -0.0036 0.0406 0.0271 10 -0.0666 -0.0022 -0.0502 0.1191 0.0794 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0618 eV 305.24 nm f=0.7250 =0.000 113 -> 114 0.69995 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1794.45686523 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 4.5629 eV 271.73 nm f=0.0478 =0.000 110 -> 114 -0.36968 113 -> 115 0.55483 113 -> 117 -0.16709 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7834 eV 259.20 nm f=0.0763 =0.000 108 -> 114 0.12758 109 -> 114 0.12156 112 -> 114 0.67121 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9109 eV 252.47 nm f=0.0468 =0.000 107 -> 114 0.14849 109 -> 114 -0.19055 110 -> 114 0.36377 113 -> 115 0.37818 113 -> 116 -0.10554 113 -> 117 0.32400 113 -> 118 0.12708 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9500 eV 250.48 nm f=0.0302 =0.000 106 -> 114 0.15226 108 -> 114 0.35904 109 -> 114 0.49627 110 -> 114 0.14179 112 -> 114 -0.17361 113 -> 115 0.11378 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1753 eV 239.57 nm f=0.0526 =0.000 107 -> 114 0.11988 108 -> 114 0.11922 111 -> 114 0.66739 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2308 eV 237.03 nm f=0.0240 =0.000 111 -> 115 0.10417 111 -> 117 0.14236 111 -> 118 -0.21865 112 -> 116 0.38157 113 -> 116 0.47305 113 -> 117 0.13672 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3117 eV 233.42 nm f=0.1240 =0.000 107 -> 114 -0.33194 108 -> 114 -0.17411 110 -> 114 0.37459 111 -> 114 0.18699 113 -> 115 0.11912 113 -> 116 0.16354 113 -> 117 -0.30600 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4001 eV 229.59 nm f=0.0272 =0.000 107 -> 114 0.15727 108 -> 114 0.18976 109 -> 114 -0.14943 111 -> 117 -0.11259 111 -> 118 0.16144 112 -> 116 -0.32426 113 -> 116 0.41479 113 -> 118 0.14843 113 -> 120 -0.13795 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4332 eV 228.20 nm f=0.0790 =0.000 108 -> 114 -0.29324 108 -> 115 0.17501 109 -> 114 0.32779 109 -> 115 0.18996 112 -> 115 0.18891 112 -> 116 -0.14666 113 -> 116 0.16927 113 -> 117 0.29885 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99140 -24.76202 -24.75723 -19.17693 -14.45995 Alpha occ. eigenvalues -- -14.39732 -14.36443 -14.36378 -14.36165 -10.30808 Alpha occ. eigenvalues -- -10.30433 -10.29477 -10.28021 -10.27886 -10.26155 Alpha occ. eigenvalues -- -10.25947 -10.25528 -10.25439 -10.25437 -10.24337 Alpha occ. eigenvalues -- -10.24107 -10.23433 -10.23164 -10.23096 -10.23061 Alpha occ. eigenvalues -- -10.22439 -10.22401 -10.22374 -10.21964 -10.21807 Alpha occ. eigenvalues -- -10.19156 -8.02461 -5.97033 -5.96676 -5.96438 Alpha occ. eigenvalues -- -1.27238 -1.26956 -1.12701 -1.06760 -1.00306 Alpha occ. eigenvalues -- -0.94536 -0.94266 -0.90658 -0.90556 -0.88211 Alpha occ. eigenvalues -- -0.85096 -0.83087 -0.82430 -0.79745 -0.79017 Alpha occ. eigenvalues -- -0.78965 -0.76995 -0.75178 -0.69651 -0.68116 Alpha occ. eigenvalues -- -0.66397 -0.66262 -0.66121 -0.64949 -0.62957 Alpha occ. eigenvalues -- -0.62370 -0.60937 -0.59470 -0.58143 -0.56881 Alpha occ. eigenvalues -- -0.56387 -0.55822 -0.54575 -0.53738 -0.52061 Alpha occ. eigenvalues -- -0.51868 -0.50937 -0.50085 -0.49640 -0.49523 Alpha occ. eigenvalues -- -0.48512 -0.47788 -0.46947 -0.46783 -0.45939 Alpha occ. eigenvalues -- -0.45816 -0.45425 -0.45118 -0.44840 -0.44349 Alpha occ. eigenvalues -- -0.43277 -0.42256 -0.42137 -0.41355 -0.40909 Alpha occ. eigenvalues -- -0.39799 -0.39658 -0.39027 -0.38655 -0.38208 Alpha occ. eigenvalues -- -0.38142 -0.38054 -0.37597 -0.37260 -0.36409 Alpha occ. eigenvalues -- -0.35621 -0.34615 -0.32446 -0.31593 -0.31382 Alpha occ. eigenvalues -- -0.31039 -0.30083 -0.29462 -0.29087 -0.28864 Alpha occ. eigenvalues -- -0.28194 -0.26855 -0.24463 Alpha virt. eigenvalues -- -0.07738 -0.04396 -0.03185 -0.02737 -0.01997 Alpha virt. eigenvalues -- -0.01681 -0.00409 -0.00140 0.00734 0.01107 Alpha virt. eigenvalues -- 0.01471 0.01540 0.01644 0.01838 0.02120 Alpha virt. eigenvalues -- 0.02418 0.03025 0.03209 0.03353 0.03447 Alpha virt. eigenvalues -- 0.03933 0.04073 0.04806 0.05253 0.05300 Alpha virt. eigenvalues -- 0.05587 0.05820 0.05952 0.06084 0.06796 Alpha virt. eigenvalues -- 0.07085 0.07501 0.07571 0.08083 0.08278 Alpha virt. eigenvalues -- 0.08365 0.08431 0.08949 0.09195 0.09554 Alpha virt. eigenvalues -- 0.09817 0.10128 0.10210 0.10584 0.11087 Alpha virt. eigenvalues -- 0.11260 0.11339 0.11474 0.11850 0.11954 Alpha virt. eigenvalues -- 0.12009 0.12343 0.12545 0.12667 0.12943 Alpha virt. eigenvalues -- 0.13036 0.13119 0.13195 0.13405 0.13626 Alpha virt. eigenvalues -- 0.13755 0.13839 0.13913 0.14181 0.14532 Alpha virt. eigenvalues -- 0.14611 0.14699 0.15028 0.15249 0.15438 Alpha virt. eigenvalues -- 0.15691 0.15945 0.16083 0.16485 0.16615 Alpha virt. eigenvalues -- 0.16788 0.16824 0.17050 0.17343 0.17498 Alpha virt. eigenvalues -- 0.17598 0.18033 0.18217 0.18310 0.18534 Alpha virt. eigenvalues -- 0.18577 0.18923 0.19176 0.19361 0.19558 Alpha virt. eigenvalues -- 0.19899 0.20029 0.20259 0.20425 0.20632 Alpha virt. eigenvalues -- 0.20916 0.21061 0.21487 0.21583 0.21754 Alpha virt. eigenvalues -- 0.22158 0.22385 0.22841 0.23102 0.23141 Alpha virt. eigenvalues -- 0.23465 0.23539 0.23855 0.24035 0.24277 Alpha virt. eigenvalues -- 0.24393 0.24723 0.24813 0.25041 0.25203 Alpha virt. eigenvalues -- 0.25321 0.25865 0.26186 0.26330 0.26385 Alpha virt. eigenvalues -- 0.26609 0.26759 0.26965 0.27188 0.27335 Alpha virt. eigenvalues -- 0.27398 0.27637 0.27984 0.28229 0.28413 Alpha virt. eigenvalues -- 0.28518 0.28713 0.28908 0.29136 0.29407 Alpha virt. eigenvalues -- 0.29772 0.29922 0.30027 0.30298 0.30927 Alpha virt. eigenvalues -- 0.30943 0.31083 0.31183 0.31520 0.31950 Alpha virt. eigenvalues -- 0.32022 0.32487 0.32778 0.33034 0.33232 Alpha virt. eigenvalues -- 0.33561 0.34047 0.34199 0.34435 0.34708 Alpha virt. eigenvalues -- 0.35096 0.35230 0.35480 0.35837 0.36117 Alpha virt. eigenvalues -- 0.36490 0.36740 0.37180 0.37413 0.37519 Alpha virt. eigenvalues -- 0.37683 0.37938 0.38243 0.38586 0.39213 Alpha virt. eigenvalues -- 0.39496 0.39863 0.39967 0.40267 0.40577 Alpha virt. eigenvalues -- 0.40850 0.40985 0.41277 0.41395 0.41889 Alpha virt. eigenvalues -- 0.42317 0.42402 0.42735 0.43146 0.43455 Alpha virt. eigenvalues -- 0.43693 0.44116 0.44370 0.44504 0.44983 Alpha virt. eigenvalues -- 0.45564 0.45695 0.46068 0.46501 0.46568 Alpha virt. eigenvalues -- 0.46897 0.47313 0.47435 0.47792 0.48204 Alpha virt. eigenvalues -- 0.48389 0.48513 0.49142 0.49525 0.49549 Alpha virt. eigenvalues -- 0.50590 0.50615 0.50820 0.51023 0.51703 Alpha virt. eigenvalues -- 0.52053 0.52389 0.53026 0.53103 0.53489 Alpha virt. eigenvalues -- 0.54000 0.54429 0.54582 0.54697 0.55274 Alpha virt. eigenvalues -- 0.55611 0.55946 0.56247 0.56473 0.56712 Alpha virt. eigenvalues -- 0.57313 0.57374 0.57681 0.58448 0.58808 Alpha virt. eigenvalues -- 0.59108 0.59264 0.59421 0.59575 0.59800 Alpha virt. eigenvalues -- 0.59988 0.60801 0.61338 0.61610 0.61922 Alpha virt. eigenvalues -- 0.62071 0.62294 0.63024 0.63164 0.63458 Alpha virt. eigenvalues -- 0.63779 0.64139 0.64237 0.64774 0.65062 Alpha virt. eigenvalues -- 0.65969 0.66074 0.66184 0.66527 0.66616 Alpha virt. eigenvalues -- 0.67420 0.67566 0.67769 0.68306 0.68425 Alpha virt. eigenvalues -- 0.68925 0.69073 0.69252 0.69610 0.70032 Alpha virt. eigenvalues -- 0.70379 0.70634 0.71088 0.71612 0.71712 Alpha virt. eigenvalues -- 0.72013 0.72422 0.72948 0.73076 0.73375 Alpha virt. eigenvalues -- 0.74013 0.74077 0.74285 0.74668 0.74928 Alpha virt. eigenvalues -- 0.75466 0.75603 0.76183 0.76219 0.76490 Alpha virt. eigenvalues -- 0.77050 0.77287 0.77425 0.77699 0.77847 Alpha virt. eigenvalues -- 0.78034 0.78505 0.79051 0.79283 0.79362 Alpha virt. eigenvalues -- 0.79693 0.80501 0.80747 0.80886 0.81305 Alpha virt. eigenvalues -- 0.81411 0.81578 0.81725 0.82525 0.82896 Alpha virt. eigenvalues -- 0.83535 0.83701 0.83868 0.84501 0.84967 Alpha virt. eigenvalues -- 0.84971 0.85454 0.85860 0.86210 0.86640 Alpha virt. eigenvalues -- 0.87113 0.87318 0.87839 0.88098 0.88445 Alpha virt. eigenvalues -- 0.88931 0.89175 0.89446 0.89801 0.90016 Alpha virt. eigenvalues -- 0.90269 0.90769 0.90984 0.91328 0.91496 Alpha virt. eigenvalues -- 0.91874 0.92079 0.92418 0.92648 0.92925 Alpha virt. eigenvalues -- 0.93250 0.93616 0.94075 0.94374 0.94528 Alpha virt. eigenvalues -- 0.95054 0.95509 0.96044 0.96168 0.96585 Alpha virt. eigenvalues -- 0.96793 0.96951 0.97632 0.97847 0.98205 Alpha virt. eigenvalues -- 0.98464 0.98963 0.99186 0.99953 1.00456 Alpha virt. eigenvalues -- 1.00919 1.01519 1.01751 1.02010 1.02155 Alpha virt. eigenvalues -- 1.02557 1.03202 1.03512 1.03744 1.04738 Alpha virt. eigenvalues -- 1.05097 1.05542 1.05752 1.06052 1.06854 Alpha virt. eigenvalues -- 1.07042 1.07658 1.07831 1.08767 1.09218 Alpha virt. eigenvalues -- 1.09281 1.09861 1.10558 1.10620 1.11211 Alpha virt. eigenvalues -- 1.11983 1.12032 1.12741 1.13162 1.13501 Alpha virt. eigenvalues -- 1.14274 1.14672 1.15283 1.15754 1.16080 Alpha virt. eigenvalues -- 1.16264 1.16995 1.17628 1.18345 1.18804 Alpha virt. eigenvalues -- 1.19435 1.19820 1.20260 1.20992 1.21314 Alpha virt. eigenvalues -- 1.21470 1.21832 1.22177 1.23219 1.23535 Alpha virt. eigenvalues -- 1.23585 1.23790 1.24651 1.24964 1.26566 Alpha virt. eigenvalues -- 1.26804 1.27195 1.27821 1.28105 1.28461 Alpha virt. eigenvalues -- 1.28979 1.29121 1.29576 1.30116 1.30742 Alpha virt. eigenvalues -- 1.31626 1.31794 1.32869 1.33569 1.33887 Alpha virt. eigenvalues -- 1.34264 1.34914 1.35081 1.35692 1.36775 Alpha virt. eigenvalues -- 1.37033 1.37974 1.38166 1.38650 1.39654 Alpha virt. eigenvalues -- 1.39987 1.40586 1.41979 1.42518 1.43240 Alpha virt. eigenvalues -- 1.43304 1.43328 1.43920 1.44229 1.44600 Alpha virt. eigenvalues -- 1.44884 1.45952 1.46339 1.46432 1.46724 Alpha virt. eigenvalues -- 1.47658 1.48062 1.48173 1.49208 1.50067 Alpha virt. eigenvalues -- 1.51268 1.52264 1.52565 1.53179 1.53407 Alpha virt. eigenvalues -- 1.54450 1.54475 1.55498 1.55645 1.55910 Alpha virt. eigenvalues -- 1.57016 1.57998 1.58053 1.59299 1.60459 Alpha virt. eigenvalues -- 1.60522 1.60983 1.61912 1.62213 1.63100 Alpha virt. eigenvalues -- 1.64189 1.64385 1.65849 1.66834 1.66978 Alpha virt. eigenvalues -- 1.67343 1.68619 1.69579 1.70106 1.71296 Alpha virt. eigenvalues -- 1.72041 1.73478 1.73858 1.74264 1.74801 Alpha virt. eigenvalues -- 1.75878 1.76991 1.77485 1.77989 1.78961 Alpha virt. eigenvalues -- 1.79409 1.80059 1.80800 1.80884 1.81851 Alpha virt. eigenvalues -- 1.83674 1.84541 1.84972 1.86600 1.86763 Alpha virt. eigenvalues -- 1.88035 1.89086 1.89693 1.90479 1.91578 Alpha virt. eigenvalues -- 1.92159 1.92532 1.92883 1.93867 1.95035 Alpha virt. eigenvalues -- 1.95784 1.96190 1.97722 1.98076 1.98695 Alpha virt. eigenvalues -- 1.99213 2.01077 2.01833 2.01907 2.02703 Alpha virt. eigenvalues -- 2.04055 2.04436 2.05075 2.05490 2.07534 Alpha virt. eigenvalues -- 2.08050 2.08648 2.09402 2.09911 2.10925 Alpha virt. eigenvalues -- 2.11852 2.12931 2.14417 2.15105 2.16873 Alpha virt. eigenvalues -- 2.17340 2.17711 2.19521 2.19972 2.21033 Alpha virt. eigenvalues -- 2.23227 2.24538 2.25273 2.26384 2.27013 Alpha virt. eigenvalues -- 2.27901 2.28968 2.30247 2.30909 2.31115 Alpha virt. eigenvalues -- 2.33850 2.34820 2.35641 2.36579 2.36896 Alpha virt. eigenvalues -- 2.38593 2.39414 2.40117 2.41566 2.43134 Alpha virt. eigenvalues -- 2.43592 2.45295 2.47305 2.47658 2.48073 Alpha virt. eigenvalues -- 2.49566 2.49936 2.50535 2.51180 2.53045 Alpha virt. eigenvalues -- 2.53730 2.54471 2.56447 2.57228 2.57881 Alpha virt. eigenvalues -- 2.58657 2.59651 2.60022 2.62495 2.64002 Alpha virt. eigenvalues -- 2.64611 2.65444 2.67275 2.68170 2.68275 Alpha virt. eigenvalues -- 2.70590 2.72470 2.75291 2.75998 2.77661 Alpha virt. eigenvalues -- 2.78430 2.79665 2.80981 2.81411 2.83682 Alpha virt. eigenvalues -- 2.84946 2.85985 2.87735 2.88556 2.89174 Alpha virt. eigenvalues -- 2.90427 2.90868 2.91427 2.91679 2.91832 Alpha virt. eigenvalues -- 2.92528 2.94862 2.95048 2.96091 2.96200 Alpha virt. eigenvalues -- 2.96944 2.97486 2.98407 2.99733 3.01043 Alpha virt. eigenvalues -- 3.01598 3.03698 3.04099 3.04784 3.06150 Alpha virt. eigenvalues -- 3.08508 3.08846 3.10696 3.11044 3.11184 Alpha virt. eigenvalues -- 3.13747 3.13832 3.14912 3.15202 3.16191 Alpha virt. eigenvalues -- 3.16554 3.16920 3.17583 3.19202 3.19778 Alpha virt. eigenvalues -- 3.20251 3.20917 3.22934 3.23894 3.24391 Alpha virt. eigenvalues -- 3.24973 3.25315 3.26333 3.27246 3.28273 Alpha virt. eigenvalues -- 3.29179 3.30049 3.31738 3.32384 3.33053 Alpha virt. eigenvalues -- 3.33779 3.34333 3.34643 3.35610 3.35846 Alpha virt. eigenvalues -- 3.37000 3.37535 3.38685 3.38949 3.39713 Alpha virt. eigenvalues -- 3.40735 3.41190 3.41334 3.41780 3.42528 Alpha virt. eigenvalues -- 3.42761 3.43908 3.44440 3.45153 3.45384 Alpha virt. eigenvalues -- 3.46295 3.46320 3.46857 3.47360 3.48066 Alpha virt. eigenvalues -- 3.48751 3.49570 3.49784 3.50208 3.50782 Alpha virt. eigenvalues -- 3.51082 3.51779 3.51991 3.52677 3.53583 Alpha virt. eigenvalues -- 3.54639 3.55469 3.56795 3.56924 3.57819 Alpha virt. eigenvalues -- 3.58944 3.59483 3.59736 3.60355 3.60994 Alpha virt. eigenvalues -- 3.61108 3.61569 3.62090 3.62142 3.63606 Alpha virt. eigenvalues -- 3.63942 3.64499 3.65315 3.65628 3.66762 Alpha virt. eigenvalues -- 3.67194 3.67425 3.67880 3.68165 3.68675 Alpha virt. eigenvalues -- 3.68820 3.69853 3.70144 3.70793 3.71359 Alpha virt. eigenvalues -- 3.72164 3.72257 3.73278 3.74148 3.75085 Alpha virt. eigenvalues -- 3.75954 3.76074 3.76408 3.77987 3.78249 Alpha virt. eigenvalues -- 3.78710 3.79435 3.80490 3.80727 3.82073 Alpha virt. eigenvalues -- 3.83870 3.84479 3.85398 3.85462 3.85970 Alpha virt. eigenvalues -- 3.86301 3.87529 3.88131 3.89326 3.90028 Alpha virt. eigenvalues -- 3.91167 3.91639 3.92676 3.93202 3.93821 Alpha virt. eigenvalues -- 3.95398 3.96810 3.98138 3.99423 3.99866 Alpha virt. eigenvalues -- 4.00221 4.01569 4.01989 4.03007 4.04977 Alpha virt. eigenvalues -- 4.05787 4.07047 4.07682 4.08704 4.08725 Alpha virt. eigenvalues -- 4.09221 4.10270 4.11110 4.12076 4.13848 Alpha virt. eigenvalues -- 4.14880 4.15526 4.16959 4.18081 4.18643 Alpha virt. eigenvalues -- 4.19891 4.20760 4.22659 4.23596 4.25915 Alpha virt. eigenvalues -- 4.26585 4.27941 4.28285 4.31622 4.33284 Alpha virt. eigenvalues -- 4.40628 4.41056 4.42529 4.45038 4.53262 Alpha virt. eigenvalues -- 4.53848 4.54832 4.57600 4.58753 4.59105 Alpha virt. eigenvalues -- 4.66225 4.69533 4.70698 4.78665 4.80809 Alpha virt. eigenvalues -- 4.82425 4.83069 4.84314 4.85727 4.88319 Alpha virt. eigenvalues -- 4.89023 4.96485 5.02189 5.04040 5.04772 Alpha virt. eigenvalues -- 5.05181 5.08298 5.09234 5.09544 5.12155 Alpha virt. eigenvalues -- 5.12653 5.14865 5.15440 5.19655 5.21157 Alpha virt. eigenvalues -- 5.24531 5.27648 5.28478 5.30509 5.31178 Alpha virt. eigenvalues -- 5.34889 5.36722 5.41521 5.43660 5.47809 Alpha virt. eigenvalues -- 5.56216 5.56533 5.59845 5.67594 5.69909 Alpha virt. eigenvalues -- 5.76213 5.81303 5.96412 5.97735 6.37518 Alpha virt. eigenvalues -- 6.47722 6.52763 6.65191 6.78451 6.89285 Alpha virt. eigenvalues -- 7.02002 7.11892 7.21740 7.28493 7.51631 Alpha virt. eigenvalues -- 8.20628 8.27258 8.28845 8.29595 8.30915 Alpha virt. eigenvalues -- 8.32184 8.34283 8.35129 8.36758 8.40249 Alpha virt. eigenvalues -- 8.41442 8.44538 8.44863 8.45200 8.45538 Alpha virt. eigenvalues -- 8.50181 8.51088 8.52237 8.53432 8.53774 Alpha virt. eigenvalues -- 8.55032 8.55630 8.55754 8.57022 8.58444 Alpha virt. eigenvalues -- 8.58664 8.59160 8.61178 8.61279 8.62888 Alpha virt. eigenvalues -- 8.64461 8.68353 8.69141 8.72527 8.73816 Alpha virt. eigenvalues -- 8.74429 8.75498 8.77887 8.78203 8.79455 Alpha virt. eigenvalues -- 8.80200 8.81189 8.81586 8.82323 8.83574 Alpha virt. eigenvalues -- 8.85305 8.86643 8.91255 8.92234 8.96252 Alpha virt. eigenvalues -- 8.97569 9.00354 9.09371 9.18899 9.20187 Alpha virt. eigenvalues -- 9.21906 9.28028 9.28883 9.53691 9.58685 Alpha virt. eigenvalues -- 9.78067 9.80904 17.41639 17.84058 17.92551 Alpha virt. eigenvalues -- 23.78708 23.81042 23.95058 24.01120 24.05838 Alpha virt. eigenvalues -- 24.08281 24.09677 24.10246 24.11751 24.13561 Alpha virt. eigenvalues -- 24.14744 24.15142 24.16751 24.18937 24.22954 Alpha virt. eigenvalues -- 24.24514 24.25318 24.26751 24.28662 24.32539 Alpha virt. eigenvalues -- 24.32662 24.36428 35.68767 35.71229 35.81175 Alpha virt. eigenvalues -- 35.85838 35.95226 50.26078 66.95510 67.01072 Alpha virt. eigenvalues -- 189.55573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.204002 -0.006531 0.000022 -0.007099 -0.068427 -0.051736 2 F -0.006531 9.227059 -0.001275 -0.003460 -0.008527 0.000269 3 F 0.000022 -0.001275 9.367330 0.000015 -0.000005 -0.000002 4 O -0.007099 -0.003460 0.000015 8.472925 -0.033950 0.007775 5 N -0.068427 -0.008527 -0.000005 -0.033950 6.867827 -0.001222 6 N -0.051736 0.000269 -0.000002 0.007775 -0.001222 7.220971 7 N -0.015172 0.001377 -0.000004 0.056474 0.080850 0.002355 8 N -0.001435 0.000985 0.000130 -0.003217 0.092033 -0.000180 9 N 0.000059 0.000000 0.000000 0.000000 0.000000 0.000025 10 C -0.593036 -0.097026 0.000249 0.347096 -0.081349 -0.171895 11 C 0.475521 -0.097952 0.000706 -0.220969 -0.155428 -0.276616 12 C 1.053163 0.058470 0.002351 -0.094025 -0.999225 0.141756 13 C -0.218307 -0.035308 0.008283 -0.029426 0.151339 0.015250 14 C -0.123351 0.010450 -0.000521 0.090657 -0.024554 0.034184 15 C -2.295332 0.019382 0.000065 0.021741 -0.046421 0.047977 16 C -0.148815 0.285697 -0.023837 0.057190 0.212335 0.016275 17 C -0.064932 -0.001260 -0.082312 -0.141822 0.283172 0.008774 18 C 2.516377 0.003574 -0.000001 -0.080568 -0.035987 0.135574 19 C -0.017651 -0.065313 -0.156917 0.016578 0.039696 0.004015 20 C 0.011794 -0.006937 -0.135831 0.041477 -0.039843 0.000696 21 C 0.015342 -0.018962 -0.001446 -0.033025 0.244776 0.009985 22 C -2.722243 -0.004222 -0.000001 0.020498 0.011733 -0.008713 23 C -0.014938 0.046100 0.371578 0.015467 0.073651 -0.000634 24 C 0.319729 0.000218 0.000000 -0.017929 0.000685 -0.174607 25 C -0.000133 -0.002692 -0.000059 0.036489 -0.134815 0.000210 26 C -0.290393 0.000029 0.000000 -0.002685 -0.001238 0.011586 27 C 0.277715 -0.000013 0.000000 0.003541 0.001893 0.129999 28 C 0.017248 0.000003 0.000000 -0.000555 -0.000134 0.010720 29 C -0.008821 -0.000009 0.000000 0.006897 0.001001 0.021332 30 C -0.048172 0.000001 0.000000 0.000590 0.000191 0.024639 31 C -0.013793 0.000000 0.000000 0.000113 0.000029 0.000775 32 H -0.217037 0.024512 -0.000019 -0.009503 -0.024869 0.020523 33 H -0.082731 0.002553 0.000017 0.028862 0.036926 -0.041267 34 H -0.085804 -0.029604 -0.000306 0.016928 0.087051 0.005900 35 H 0.012603 -0.000678 0.000070 -0.015815 -0.001923 -0.021437 36 H -0.015941 0.001654 -0.001205 0.010229 0.010991 0.007417 37 H -0.008462 -0.001010 -0.000002 0.004431 -0.001338 0.014341 38 H 0.005021 -0.000001 0.000112 0.060611 0.003451 -0.004030 39 H -0.003638 -0.001088 -0.005070 0.026048 -0.002722 0.003776 40 H 0.002105 -0.020559 -0.015777 0.000107 -0.003672 -0.000039 41 H 0.000319 0.000619 -0.014291 -0.000331 -0.003066 -0.000030 42 H 0.001075 0.007372 0.000003 -0.001137 -0.080112 0.000485 43 H -0.196825 -0.000098 0.000000 -0.000207 -0.000711 0.008209 44 H -0.000060 -0.000069 -0.000030 0.001767 0.036681 -0.000105 45 H 0.009755 0.000002 0.000000 0.000158 -0.000033 0.006636 46 H -0.008099 0.000004 0.000000 0.004073 -0.000782 0.009178 47 H 0.000591 0.000000 0.000000 -0.000005 0.000002 -0.000213 48 H 0.001292 0.000000 0.000000 -0.000092 0.000010 -0.000534 7 8 9 10 11 12 1 S -0.015172 -0.001435 0.000059 -0.593036 0.475521 1.053163 2 F 0.001377 0.000985 0.000000 -0.097026 -0.097952 0.058470 3 F -0.000004 0.000130 0.000000 0.000249 0.000706 0.002351 4 O 0.056474 -0.003217 0.000000 0.347096 -0.220969 -0.094025 5 N 0.080850 0.092033 0.000000 -0.081349 -0.155428 -0.999225 6 N 0.002355 -0.000180 0.000025 -0.171895 -0.276616 0.141756 7 N 7.295565 -0.023961 0.000000 -0.154588 -0.134403 -0.432990 8 N -0.023961 7.014461 0.000000 0.009632 0.006378 0.019360 9 N 0.000000 0.000000 7.059380 -0.000011 0.000023 0.000002 10 C -0.154588 0.009632 -0.000011 15.397337 -1.699816 -3.510368 11 C -0.134403 0.006378 0.000023 -1.699816 9.486407 0.764493 12 C -0.432990 0.019360 0.000002 -3.510368 0.764493 16.158989 13 C 0.176067 -0.018510 -0.000001 2.385266 -1.763376 -2.619913 14 C -0.029304 0.001013 0.000001 0.039153 -0.679196 -0.141350 15 C -0.027190 0.004123 0.000008 -1.873757 0.795519 -0.022980 16 C 0.123504 0.010310 0.000000 -0.713566 -0.828530 -1.040508 17 C 0.198986 0.010936 0.000000 -1.372845 -0.203911 -2.120669 18 C -0.025251 -0.000900 -0.001955 -0.750839 0.645336 0.663195 19 C 0.004436 -0.001015 0.000000 -0.983804 0.175088 -0.012649 20 C -0.001895 0.004826 0.000000 -0.139623 0.419879 0.359309 21 C -0.057546 0.091573 0.000000 -0.119818 -0.063951 -0.444501 22 C 0.021221 0.000404 0.000116 0.463677 -0.605428 -0.580757 23 C 0.049490 -0.000801 0.000000 -0.666467 -0.247025 -0.480073 24 C -0.005071 -0.000063 0.041986 -0.072427 0.094818 0.004851 25 C 0.377561 0.250367 0.000000 0.038704 0.002602 -0.200095 26 C 0.000396 -0.000010 0.000680 -0.029390 -0.009770 0.012976 27 C 0.000037 -0.000037 -0.015262 0.033045 -0.030584 0.048900 28 C -0.000384 -0.000004 -0.036647 -0.010836 0.004988 0.007771 29 C 0.002279 0.000015 -0.006861 0.064178 -0.036127 -0.035035 30 C 0.000443 0.000000 0.654196 0.017035 -0.015580 -0.004637 31 C 0.000070 0.000000 -0.358533 0.004201 -0.006063 -0.001759 32 H 0.009444 0.001266 0.000000 -0.583237 0.359715 0.154777 33 H 0.027550 0.013330 0.000000 0.266301 -0.038686 -0.107689 34 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0.000000 3 F 0.000000 -0.000030 0.000000 0.000000 0.000000 0.000000 4 O -0.000207 0.001767 0.000158 0.004073 -0.000005 -0.000092 5 N -0.000711 0.036681 -0.000033 -0.000782 0.000002 0.000010 6 N 0.008209 -0.000105 0.006636 0.009178 -0.000213 -0.000534 7 N 0.000059 -0.067015 0.000041 -0.001325 -0.000005 -0.000006 8 N -0.000005 -0.024458 -0.000001 -0.000037 0.000000 0.000001 9 N -0.000003 0.000000 -0.000251 -0.000728 -0.003182 -0.002393 10 C 0.008433 0.017551 -0.002229 0.032780 -0.000020 -0.002221 11 C -0.004183 0.001348 -0.003198 -0.011537 0.000140 0.000570 12 C -0.014001 -0.013669 0.003895 -0.013856 -0.000141 0.000812 13 C 0.006123 0.003674 -0.000511 0.009237 0.000016 -0.000430 14 C -0.007580 0.000546 0.000191 0.001384 0.000043 0.000473 15 C -0.013607 0.000690 -0.010251 -0.037545 0.001213 0.006398 16 C 0.002486 0.001558 -0.000079 -0.000429 0.000005 -0.000010 17 C 0.000123 0.000995 -0.000067 -0.001705 -0.000004 -0.000001 18 C -0.173634 -0.000640 -0.004628 -0.022277 -0.002401 -0.003091 19 C -0.000004 0.001931 0.000011 -0.000259 0.000000 0.000006 20 C -0.000022 -0.001705 -0.000006 -0.001247 0.000000 0.000032 21 C -0.000761 -0.037842 0.000089 -0.000537 -0.000003 0.000013 22 C 0.535021 0.000003 -0.026531 0.005927 0.009688 -0.001732 23 C 0.000055 -0.000912 -0.000002 -0.000045 0.000000 -0.000002 24 C -0.061426 0.000070 -0.114063 -0.170915 0.049804 0.041579 25 C 0.000101 0.433989 0.000007 0.000229 0.000000 -0.000014 26 C 0.091568 -0.000061 0.409206 0.003714 -0.013267 -0.004719 27 C -0.019464 -0.000109 0.012216 0.415584 -0.007592 -0.026356 28 C -0.037124 0.000009 0.073640 -0.021000 0.353415 0.037067 29 C 0.014754 0.000054 -0.025386 0.145702 0.026988 0.358369 30 C 0.014924 0.000004 -0.002985 0.002667 -0.030430 -0.025741 31 C 0.001149 0.000001 0.032257 0.034689 -0.074324 -0.067494 32 H 0.010323 -0.000115 -0.000715 -0.001803 0.000026 0.000002 33 H -0.005276 -0.003863 -0.000518 -0.001769 0.000012 -0.000072 34 H 0.004542 0.003301 -0.000496 0.000143 0.000018 0.000008 35 H -0.000303 -0.000038 0.000143 -0.006883 -0.000019 0.000301 36 H -0.000161 -0.000015 -0.000024 0.000029 0.000001 -0.000006 37 H -0.001084 0.000026 0.000408 0.002201 -0.000008 -0.000034 38 H -0.000194 -0.006254 0.000073 -0.005781 -0.000011 0.000239 39 H 0.000044 -0.000509 -0.000001 0.000803 0.000000 -0.000032 40 H -0.000005 0.000003 0.000000 0.000002 0.000000 0.000000 41 H 0.000002 0.000158 0.000000 -0.000026 0.000000 0.000001 42 H -0.000123 0.000459 0.000015 -0.000032 -0.000001 0.000000 43 H 0.877238 0.000004 -0.046995 -0.000440 0.002233 -0.000419 44 H 0.000004 0.667451 -0.000001 0.000092 0.000000 -0.000004 45 H -0.046995 -0.000001 0.709063 -0.000893 -0.016882 0.002050 46 H -0.000440 0.000092 -0.000893 0.706897 0.001988 -0.018757 47 H 0.002233 0.000000 -0.016882 0.001988 0.639164 -0.000879 48 H -0.000419 -0.000004 0.002050 -0.018757 -0.000879 0.638296 Mulliken charges: 1 1 S -0.594820 2 F -0.287737 3 F -0.312019 4 O -0.652917 5 N 0.514029 6 N -0.168346 7 N -0.492580 8 N -0.451937 9 N -0.330648 10 C 0.554250 11 C 0.077707 12 C -0.432311 13 C 0.368184 14 C -0.457955 15 C 1.186408 16 C 0.096640 17 C 0.052661 18 C -0.025534 19 C 0.007028 20 C -0.323675 21 C 0.348953 22 C 0.482203 23 C -0.361378 24 C 1.046125 25 C 0.275667 26 C -0.279113 27 C -0.037490 28 C -0.544308 29 C -0.569561 30 C 1.007461 31 C -0.812075 32 H 0.060026 33 H 0.135730 34 H 0.070420 35 H 0.050907 36 H 0.027558 37 H 0.039897 38 H 0.523455 39 H 0.024444 40 H 0.064784 41 H 0.063325 42 H -0.015664 43 H 0.007265 44 H -0.014891 45 H -0.003112 46 H -0.048613 47 H 0.064040 48 H 0.067521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.594820 2 F -0.287737 3 F -0.312019 4 O -0.129462 5 N 0.514029 6 N -0.168346 7 N -0.492580 8 N -0.451937 9 N -0.330648 10 C 0.554250 11 C 0.137733 12 C -0.226161 13 C 0.368184 14 C -0.339594 15 C 1.186408 16 C 0.096640 17 C 0.077106 18 C -0.025534 19 C 0.071812 20 C -0.260350 21 C 0.333289 22 C 0.489468 23 C -0.361378 24 C 1.046125 25 C 0.260775 26 C -0.282225 27 C -0.086104 28 C -0.480268 29 C -0.502041 30 C 1.007461 31 C -0.812075 Electronic spatial extent (au): = 17468.1851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6033 Y= -3.7473 Z= 5.9661 Tot= 9.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -264.2657 YY= -194.4034 ZZ= -167.6203 XY= -4.9374 XZ= 27.6024 YZ= -6.4644 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5026 YY= 14.3597 ZZ= 41.1428 XY= -4.9374 XZ= 27.6024 YZ= -6.4644 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -660.6434 YYY= 1.6329 ZZZ= -29.4686 XYY= 13.9228 XXY= -145.5190 XXZ= 251.7447 XZZ= -27.9905 YZZ= 13.4108 YYZ= -36.2783 XYZ= 30.1984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27059.4046 YYYY= -3092.2758 ZZZZ= -1973.8949 XXXY= -738.0210 XXXZ= 1794.7719 YYYX= 390.0099 YYYZ= 1.4802 ZZZX= 69.9995 ZZZY= 124.0217 XXYY= -4033.5616 XXZZ= -3495.2201 YYZZ= -837.7376 XXYZ= 83.9827 YYXZ= 72.2040 ZZXY= -55.0358 N-N= 3.090336170573D+03 E-N=-1.038748764963D+04 KE= 1.788391641052D+03 1\1\GINC-JACEK-WORKSTATION\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H17F2N5O1S 1\JACOL\10-Jun-2023\0\\# APF/6-311++G(2d,3p) TD=(NStates=10) nosymm sc rf=(cpcm, solvent=methanol)\\gaussian input\\0,1\S,0,0.751411,-1.71502 6,2.56291\F,0,-3.569149,-1.141901,1.73231\F,0,-7.010463,-1.112036,-1.4 37639\O,0,-0.873475,0.289536,-1.258813\N,0,-2.130169,2.040755,0.730048 \N,0,1.550133,-1.017925,0.230148\N,0,-1.822773,2.74287,-0.383021\N,0,- 3.484079,3.76174,0.750037\N,0,8.660244,0.931228,-1.67044\C,0,-1.561192 ,-0.210091,-0.138939\C,0,-0.886809,-1.562549,0.256367\C,0,-1.43775,0.8 01626,1.025191\C,0,-3.038173,-0.457746,-0.476159\C,0,-0.805405,-2.5141 89,-0.940379\C,0,0.478308,-1.38365,0.866439\C,0,-3.968969,-0.907083,0. 462162\C,0,-3.519357,-0.243078,-1.770075\C,0,2.652042,-0.968849,1.0554 82\C,0,-5.304213,-1.134365,0.17125\C,0,-4.851048,-0.457117,-2.113414\C ,0,-3.121554,2.659962,1.389443\C,0,2.404128,-1.316483,2.361231\C,0,-5. 722499,-0.899734,-1.130328\C,0,3.948668,-0.565585,0.491675\C,0,-2.6649 99,3.76255,-0.327543\C,0,5.114084,-0.524593,1.273149\C,0,4.03303,-0.20 9958,-0.8631\C,0,6.325904,-0.140914,0.723248\C,0,5.239906,0.175358,-1. 424881\C,0,6.396338,0.212342,-0.632996\C,0,7.644084,0.608543,-1.204835 \H,0,-1.527238,-2.012058,1.021195\H,0,-0.379698,1.026518,1.181844\H,0, -1.85888,0.401618,1.947337\H,0,-0.15215,-2.101165,-1.710366\H,0,-1.796 911,-2.678395,-1.369969\H,0,-0.40415,-3.4802,-0.623021\H,0,-1.071868,1 .244848,-1.315705\H,0,-2.815569,0.094688,-2.522314\H,0,-5.989143,-1.48 1731,0.935483\H,0,-5.210959,-0.286984,-3.121834\H,0,-3.534995,2.283538 ,2.314779\H,0,3.087244,-1.361412,3.197306\H,0,-2.679232,4.528698,-1.09 0717\H,0,5.081678,-0.795694,2.323103\H,0,3.134192,-0.240109,-1.46835\H ,0,7.21992,-0.113451,1.336941\H,0,5.293151,0.448468,-2.473458\\Version =ES64L-G09RevD.01\HF=-1794.6061342\RMSD=6.307e-09\PG=C01 [X(C22H17F2N5 O1S1)]\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 1 days 21 hours 16 minutes 53.9 seconds. File lengths (MBytes): RWF= 2321 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sat Jun 10 09:16:26 2023.