Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_n-hexane_UV.com Output=isavuconazole_2113413_PBE1PBE_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-107811.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= 107813. 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 29-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_PBE1PBE_n-hexane_UV.chk ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n -hexane) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=142,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ----------------------------------------- isavuconazole_2113413_PBE1PBE_n-hexane_UV ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.19076 5.3439 7.7245 F -0.32945 7.41339 1.48034 F 2.97969 10.16196 4.81441 O 2.74271 5.9249 5.04798 H 1.79328 5.74921 5.01685 N 5.12352 6.10279 1.59257 N 4.90482 8.15756 2.51444 N 4.7488 7.19686 3.4502 N 1.89499 7.71288 8.753 N -0.12024 9.17508 15.93394 C 5.12731 7.45066 1.42264 C 4.87724 5.98167 2.88137 C 4.43529 7.53867 4.81226 C 2.94212 7.31614 5.14505 C 2.03134 8.10012 4.13688 C 1.2146 7.3983 3.24524 C 0.44951 8.10225 2.32702 C 0.41339 9.50034 2.32322 C 1.25863 10.15774 3.18335 C 2.0722 9.49224 4.0522 C 2.59212 7.83528 6.47989 C 2.2196 7.11261 7.60242 C 1.74129 5.49168 9.35118 C 1.63596 6.83064 9.73197 C 1.26184 7.31113 11.07124 C 1.07749 6.4305 12.14486 C 0.72175 6.9058 13.39649 C 0.54536 8.28133 13.59411 C 0.73043 9.17081 12.52761 C 1.08568 8.68541 11.28007 C 0.17823 8.77524 14.8848 H 5.30517 7.92668 0.46805 H 4.78274 5.06242 3.44105 H 1.20877 6.31587 3.19753 H -0.32278 10.00734 1.7016 H 2.60946 8.91207 6.61183 H 1.56589 4.61039 9.95267 H 1.21744 5.36249 12.01431 H 0.58145 6.21978 14.22472 H 0.59388 10.23547 12.68388 H 1.23138 9.3646 10.44754 H 4.69596 8.58562 4.95531 H 5.02539 6.91617 5.49039 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190764 5.343901 7.724501 2 9 0 -0.329449 7.413394 1.480342 3 9 0 2.979694 10.161963 4.814411 4 8 0 2.742712 5.924900 5.047978 5 1 0 1.793279 5.749212 5.016852 6 7 0 5.123517 6.102792 1.592572 7 7 0 4.904818 8.157564 2.514438 8 7 0 4.748803 7.196861 3.450203 9 7 0 1.894989 7.712880 8.752999 10 7 0 -0.120241 9.175078 15.933936 11 6 0 5.127307 7.450661 1.422639 12 6 0 4.877236 5.981670 2.881367 13 6 0 4.435289 7.538673 4.812257 14 6 0 2.942117 7.316138 5.145048 15 6 0 2.031345 8.100122 4.136883 16 6 0 1.214604 7.398304 3.245242 17 6 0 0.449507 8.102250 2.327022 18 6 0 0.413391 9.500344 2.323220 19 6 0 1.258625 10.157744 3.183347 20 6 0 2.072200 9.492240 4.052196 21 6 0 2.592122 7.835283 6.479893 22 6 0 2.219599 7.112606 7.602423 23 6 0 1.741289 5.491677 9.351183 24 6 0 1.635964 6.830639 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077488 6.430503 12.144861 27 6 0 0.721753 6.905797 13.396490 28 6 0 0.545357 8.281334 13.594106 29 6 0 0.730428 9.170812 12.527608 30 6 0 1.085679 8.685407 11.280073 31 6 0 0.178226 8.775242 14.884798 32 1 0 5.305167 7.926676 0.468054 33 1 0 4.782741 5.062424 3.441047 34 1 0 1.208766 6.315865 3.197531 35 1 0 -0.322779 10.007337 1.701602 36 1 0 2.609463 8.912071 6.611832 37 1 0 1.565893 4.610387 9.952669 38 1 0 1.217437 5.362494 12.014314 39 1 0 0.581454 6.219776 14.224721 40 1 0 0.593882 10.235467 12.683881 41 1 0 1.231380 9.364599 10.447536 42 1 0 4.695955 8.585615 4.955313 43 1 0 5.025394 6.916173 5.490394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044416 0.000000 3 F 5.683727 5.442525 0.000000 4 O 2.793919 4.937794 4.250108 0.000000 5 H 2.766520 4.447739 4.573941 0.966053 0.000000 6 N 6.839409 5.609377 5.608306 4.199965 4.789697 7 N 6.513643 5.387086 3.607436 4.009778 4.663037 8 N 5.314758 5.451228 3.712498 2.862721 3.644887 9 N 2.599491 7.611134 4.763094 4.200320 4.221982 10 N 9.349518 14.562063 11.585654 11.715982 11.600898 11 C 7.264653 5.457188 4.844328 4.599709 5.189320 12 C 5.574929 5.578734 4.981182 3.041976 3.758341 13 C 4.282065 5.815503 3.000069 2.350456 3.197538 14 C 3.332841 4.913519 2.865214 1.408804 1.947183 15 C 4.526938 3.619690 2.368459 2.463276 2.521468 16 C 5.023666 2.345037 3.635333 2.784940 2.488568 17 C 6.306603 1.340956 4.102605 4.171720 3.818075 18 C 7.043359 2.370151 3.637263 5.062987 4.819827 19 C 6.683117 3.599120 2.371174 4.857606 4.804451 20 C 5.541534 4.087047 1.361266 3.763919 3.875386 21 C 2.813738 5.805952 2.887470 2.392200 2.670268 22 C 1.773147 6.638373 4.201111 2.865219 2.953941 23 C 1.694096 8.362481 6.627784 4.439381 4.342287 24 C 2.558931 8.502460 6.089805 4.897453 4.840101 25 C 3.991686 9.722553 7.087047 6.355653 6.275162 26 C 4.686115 10.801737 8.442611 7.307144 7.196181 27 C 6.063742 11.973189 9.452671 8.645466 8.526675 28 C 6.766693 12.176284 9.303000 9.133316 9.029853 29 C 6.312501 11.236278 8.095368 8.398220 8.321566 30 C 5.002896 9.982752 6.897267 7.014639 6.953408 31 C 8.191109 13.483019 10.544378 10.557654 10.447086 32 H 8.308204 5.747789 5.412500 5.616848 6.145427 33 H 5.014534 5.958684 5.580538 2.736386 3.448438 34 H 4.733127 2.553314 4.532434 2.435159 1.993158 35 H 8.021275 2.603371 4.540905 6.104241 5.796569 36 H 3.761008 6.100445 2.220366 3.374401 3.635078 37 H 2.427599 9.123020 7.695487 5.212374 5.070593 38 H 4.398887 10.842676 8.830575 7.153503 7.031758 39 H 6.753510 12.832524 10.480760 9.432423 9.299183 40 H 7.146531 11.590337 8.223507 9.028038 8.963725 41 H 4.949884 9.308811 5.951847 6.578061 6.548212 42 H 4.945007 6.221271 2.334583 3.301992 4.058879 43 H 3.936801 6.708360 3.895766 2.527645 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262687 0.000000 8 N 2.188193 1.350166 0.000000 9 N 8.017948 6.940926 6.044020 0.000000 10 N 15.575964 14.365566 13.544908 7.600331 0.000000 11 C 1.358544 1.319560 2.078147 8.015661 15.527012 12 C 1.317694 2.206788 1.347872 6.809328 14.336743 13 C 3.591905 2.425584 1.438860 4.691793 12.129403 14 C 4.341751 3.388259 2.480089 3.777723 11.368104 15 C 4.474860 3.300375 2.944824 4.634337 12.039739 16 C 4.437259 3.837738 3.545864 5.558531 12.881836 17 C 5.136499 4.459594 4.534888 6.598046 13.661028 18 C 5.853417 4.691752 5.037055 6.836097 13.625056 19 C 5.823280 4.212230 4.584690 6.115827 12.862520 20 C 5.181568 3.488522 3.577061 5.029421 12.086486 21 C 5.770216 4.601876 3.773311 2.380754 9.926273 22 C 6.750613 5.847216 4.862602 1.337732 8.896221 23 C 8.485810 7.990992 6.839178 2.305470 7.769516 24 C 8.884965 8.033612 7.020292 1.343067 6.858937 25 C 10.306203 9.338451 8.381660 2.436501 5.387973 26 C 11.306129 10.506010 9.469051 3.717193 4.829528 27 C 12.623503 11.725358 10.734546 4.856941 3.506740 28 C 13.028523 11.907110 11.033758 5.057763 2.591641 29 C 12.177315 10.895677 10.121418 4.210634 3.510944 30 C 10.808409 9.576053 8.771608 2.826109 4.832438 31 C 14.431949 13.256998 12.414968 6.455606 1.161741 32 H 2.150370 2.097922 3.120158 8.961882 16.437368 33 H 2.148337 3.233172 2.134726 6.601580 14.036575 34 H 4.236339 4.185603 3.656755 5.769383 13.120875 35 H 6.702201 5.604474 6.056181 7.739847 14.258086 36 H 6.277379 4.756740 4.185047 2.555998 9.717102 37 H 9.207344 8.891466 7.687836 3.342600 7.710707 38 H 11.154291 10.566780 9.443487 4.076710 5.629264 39 H 13.424426 12.632388 11.593607 5.821896 3.485341 40 H 12.673347 11.239191 10.571533 4.848521 3.492457 41 H 10.207767 8.825255 8.126132 2.457643 5.653617 42 H 4.201815 2.486910 2.048606 4.798906 12.003057 43 H 3.982993 3.226748 2.077900 4.591162 11.859502 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519506 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168201 3.763410 2.559356 1.568609 0.000000 16 C 4.316696 3.943872 3.584418 2.569108 1.398084 17 C 4.808772 4.940541 4.730800 3.843481 2.403708 18 C 5.218549 5.711261 5.120461 4.373548 2.804955 19 C 5.039354 5.533998 4.427649 3.841502 2.395858 20 C 4.518439 4.643616 3.158846 2.585827 1.395290 21 C 5.670178 4.648335 2.503248 1.474388 2.423697 22 C 6.838039 5.534476 3.588292 2.569465 3.608406 23 C 8.841072 7.206440 5.661243 4.739432 5.837554 24 C 9.034318 7.626098 5.704482 4.793914 5.750906 25 C 10.395040 9.050559 7.021215 6.159801 7.021396 26 C 11.506859 10.022567 8.140636 7.297847 8.235605 27 C 12.770235 11.344155 9.374430 8.554805 9.427713 28 C 13.031841 11.782037 9.633483 8.835307 9.574971 29 C 12.066971 10.973450 8.713008 7.926763 8.558214 30 C 10.725127 9.603352 7.373434 6.554372 7.229247 31 C 14.404084 13.189659 11.004898 10.228920 10.927375 32 H 1.081414 3.128938 4.447396 5.275513 4.920193 33 H 3.145850 1.080363 2.851797 3.372053 4.157160 34 H 4.448929 3.697204 3.809600 2.792467 2.177749 35 H 6.026429 6.681167 6.197555 5.455219 3.887154 36 H 5.950040 5.257986 2.908321 2.192970 2.668118 37 H 9.670173 7.927719 6.575114 5.685798 6.798401 38 H 11.481773 9.858409 8.182906 7.346976 8.379199 39 H 13.640864 12.131864 10.256023 9.445380 10.363511 40 H 12.454825 11.512219 9.164691 8.418473 8.926207 41 H 10.014498 9.054468 6.734642 5.936261 6.485614 42 H 3.735501 3.333863 1.088347 2.173366 2.829431 43 H 4.103985 2.775296 1.093435 2.149251 3.492572 16 17 18 19 20 16 C 0.000000 17 C 1.387098 0.000000 18 C 2.431181 1.398566 0.000000 19 C 2.760485 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979681 4.247264 2.984885 22 C 4.480699 5.651768 6.069074 5.452024 4.276505 23 C 6.418344 7.604119 8.199085 7.749022 6.647802 24 C 6.525139 7.606441 7.969417 7.355032 6.287628 25 C 7.826629 8.817435 9.057618 8.385830 7.394658 26 C 8.953137 9.978931 10.311624 9.707413 8.709473 27 C 10.175132 11.137268 11.377349 10.731807 9.789240 28 C 10.408007 11.268915 11.337384 10.602527 9.738870 29 C 9.462480 10.260248 10.214629 9.411070 8.586983 30 C 8.138290 8.994549 9.018942 8.231322 7.339374 31 C 11.766448 12.578722 12.584686 11.832266 11.020276 32 H 4.972389 5.202309 5.463291 5.359569 5.074361 33 H 4.269224 5.409114 6.327392 6.200652 5.229130 34 H 1.083506 2.127306 3.396755 3.842229 3.400784 35 H 3.399033 2.148705 1.088759 2.172333 3.395076 36 H 3.946017 4.866294 4.853966 3.889855 2.678989 37 H 7.272239 8.461083 9.135011 8.757357 7.674921 38 H 9.002286 10.096515 10.568141 10.048985 9.010036 39 H 11.060686 12.046425 12.346501 11.742150 10.789421 40 H 9.875358 10.575254 10.388276 9.524078 8.788845 41 H 7.465898 8.255156 8.166520 7.307412 6.451639 42 H 4.056335 5.017357 5.109305 4.174529 2.919192 43 H 4.449188 5.687921 6.162751 5.478941 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386041 0.000000 23 C 3.802724 2.431944 0.000000 24 C 3.535472 2.226008 1.396034 0.000000 25 C 4.808834 3.604084 2.549289 1.471219 0.000000 26 C 6.029874 4.733226 3.021037 2.508793 1.400763 27 C 7.225063 5.988115 4.404963 3.777583 2.421314 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467179 5.541777 4.964630 3.756593 2.421122 30 C 5.102334 4.157474 3.788186 2.477821 1.401175 31 C 8.795047 7.743678 6.621621 5.697202 4.226234 32 H 6.596300 7.815540 9.876256 10.024196 11.364639 33 H 4.660702 5.299999 6.660660 7.252897 8.699040 34 H 3.872493 4.589080 6.231396 6.568592 7.936542 35 H 6.003876 7.047187 9.119630 8.855219 9.877790 36 H 1.084980 2.090775 4.467311 3.874962 4.925998 37 H 4.849049 3.494580 1.081305 2.232294 2.938987 38 H 6.215646 4.850980 2.717237 2.745852 2.165299 39 H 8.163027 6.880080 5.062284 4.655099 3.405641 40 H 6.945741 6.181944 5.909904 4.625209 3.405663 41 H 4.464596 3.760680 4.057280 2.663958 2.146320 42 H 2.704340 3.912708 6.134018 5.938009 7.128960 43 H 2.782927 3.517348 5.265000 5.430150 6.742863 26 27 28 29 30 26 C 0.000000 27 C 1.385289 0.000000 28 C 2.410197 1.400810 0.000000 29 C 2.788591 2.425969 1.401014 0.000000 30 C 2.415061 2.789028 2.410388 1.384978 0.000000 31 C 3.716682 2.450573 1.429901 2.453110 3.718277 32 H 12.508382 13.754793 13.966919 12.957969 11.630972 33 H 9.558081 10.908735 11.463045 10.764092 9.393860 34 H 8.949027 10.227608 10.601507 9.768821 8.423619 35 H 11.127270 12.144176 12.048419 10.909236 9.771303 36 H 6.254561 7.322579 7.308250 6.212417 4.915869 37 H 2.890859 4.223906 5.270428 5.303375 4.312586 38 H 1.085021 2.130234 3.386305 3.873491 3.405616 39 H 2.148551 1.084562 2.156154 3.407492 3.873568 40 H 3.873263 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332311 9.479955 9.588993 8.567818 7.283312 43 H 7.752662 9.001544 9.359730 8.547076 7.223014 31 32 33 34 35 31 C 0.000000 32 H 15.324754 0.000000 33 H 12.882003 4.161196 0.000000 34 H 11.987609 5.179311 3.795222 0.000000 35 H 13.250122 6.125730 7.317388 4.267364 0.000000 36 H 8.623897 6.781138 5.440294 4.512171 5.823058 37 H 6.602843 10.720908 7.276927 6.976251 10.038638 38 H 4.578918 12.514020 9.289905 8.868182 11.414853 39 H 2.669963 14.644892 11.630903 11.045437 13.114563 40 H 2.673773 13.294854 11.390210 10.282616 11.022829 41 H 4.598453 10.874439 8.956102 7.864977 8.906171 42 H 10.910569 4.576116 3.835806 4.516863 6.147814 43 H 10.733406 5.130623 2.774002 4.492687 7.246599 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612416 2.222041 0.000000 39 H 8.325704 4.670084 2.454650 0.000000 40 H 6.533278 6.328179 4.958125 4.301176 0.000000 41 H 4.100795 4.791589 4.297887 4.957766 2.483154 42 H 2.684041 7.111490 8.504004 10.413848 8.903919 43 H 3.328356 6.098909 7.712068 9.824563 9.077569 41 42 43 41 H 0.000000 42 H 6.540230 0.000000 43 H 6.705415 1.783782 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): 0.3179567 0.0584191 0.0553545 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 2805.3547156817 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.05D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.25D-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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2172 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3278 3180. EnCoef did 3 forward-backward iterations EnCoef did 8 forward-backward iterations Error on total polarization charges = 0.01076 SCF Done: E(RPBE1PBE) = -1753.47497948 A.U. after 20 cycles NFock= 20 Conv=0.96D-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 0.13985628D+03 **** Warning!!: The smallest alpha delta epsilon is 0.38451292D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2172 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3278 3180. 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 1 was old state 2 New state 2 was old state 1 New state 10 was old state 11 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 114 NMult 100 NNew 14 *********************************************************************** 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 0.3494 -1.3585 2.4891 8.1634 0.2082 2 -0.1599 0.4712 -1.2221 1.7410 0.0611 3 0.2637 -0.3058 0.9977 1.1584 0.0570 4 -0.4556 -0.0886 1.4214 2.2360 0.1334 5 -0.1865 0.1682 0.3580 0.1913 0.0122 6 0.0444 0.4087 0.0661 0.1734 0.0116 7 -0.0726 0.0703 0.0247 0.0108 0.0008 8 -0.1351 -0.0328 0.4694 0.2396 0.0183 9 0.1990 0.0606 -0.5439 0.3391 0.0270 10 -0.2262 -0.0249 0.4174 0.2261 0.0184 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0134 0.0523 -0.0956 0.0120 0.2100 2 0.0087 -0.0249 0.0640 0.0048 0.0607 3 -0.0193 0.0226 -0.0737 0.0063 0.0570 4 0.0409 0.0081 -0.1271 0.0179 0.1333 5 0.0177 -0.0163 -0.0341 0.0017 0.0121 6 -0.0044 -0.0413 -0.0068 0.0018 0.0117 7 0.0079 -0.0079 -0.0029 0.0001 0.0008 8 0.0155 0.0039 -0.0539 0.0032 0.0183 9 -0.0236 -0.0073 0.0652 0.0049 0.0271 10 0.0285 0.0030 -0.0507 0.0034 0.0186 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.9013 0.5209 0.4236 2 1.0059 -0.2142 -0.2803 3 -1.5397 0.2470 0.3569 4 -1.7205 1.1384 -0.4772 5 0.1414 0.3293 -0.2460 6 0.7200 -0.0246 -0.0592 7 -0.0165 0.1142 -0.2002 8 -0.8763 0.4075 -0.1601 9 1.1238 -0.4695 -0.0130 10 -0.6863 0.6278 -0.8892 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0939 1.6788 -2.3723 -0.0540 -0.3360 -0.9582 2 0.0610 -0.7427 1.5535 0.0269 0.2068 0.7132 3 -0.1381 0.6327 -1.9067 -0.2428 -0.2719 -0.8493 4 0.4288 0.1435 -3.8705 0.6075 0.0916 -1.7397 5 0.0443 -0.4815 -1.9248 0.2548 0.3031 -0.8219 6 -0.0744 -0.9541 -0.5172 -0.2193 0.0402 -0.8257 7 0.0783 -0.2337 -0.0021 0.0694 0.0015 -0.0784 8 0.1440 0.1120 -1.8731 0.2170 0.0649 -0.6689 9 -0.3617 -0.1924 1.3660 -0.2988 0.1621 0.7979 10 0.3514 0.0631 -1.0786 0.4245 0.0208 -0.5915 <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 87.4712 -66.6556 206.5363 75.7840 86.81 2 -38.4490 -31.4152 18.3854 -17.1596 92.98 3 15.8340 8.6662 60.9893 28.4965 85.97 4 -31.9956 -14.6770 42.3796 -1.4310 90.11 5 -2.6738 18.7019 24.7696 13.5992 72.22 6 16.0940 -2.2185 -25.9648 -4.0298 93.24 7 -1.6313 0.0718 -1.3462 -0.9685 99.94 8 -5.3128 -10.9938 -4.1882 -6.8316 93.46 9 -46.5961 -79.2742 -16.1909 -47.3537 106.41 10 73.6158 87.4898 -2.2422 52.9544 68.58 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) 1 469.7585 500.4356 -745.6738 74.8401 2 113.7634 71.3916 -242.2402 -19.0284 3 287.1536 53.4247 -251.8302 29.5827 4 -554.3638 71.3357 479.7213 -1.1023 5 18.6592 -39.1655 62.2862 13.9266 6 -22.6248 7.1193 2.7679 -4.2459 7 -0.8471 -5.6799 3.4996 -1.0091 8 -83.7345 9.4449 53.1526 -7.0457 9 -158.1080 20.1048 -5.0057 -47.6696 10 -109.8020 11.0717 262.4774 54.5824 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0047 -0.0710 -0.2379 0.3136 0.2091 2 -0.0014 -0.0117 -0.0782 0.0914 0.0609 3 -0.0051 -0.0069 -0.0736 0.0856 0.0570 4 -0.0186 -0.0007 -0.1806 0.2000 0.1333 5 -0.0033 -0.0027 -0.0122 0.0182 0.0122 6 -0.0002 -0.0169 -0.0005 0.0175 0.0117 7 -0.0006 -0.0006 -0.0001 0.0012 0.0008 8 -0.0021 -0.0001 -0.0253 0.0275 0.0183 9 -0.0047 -0.0004 -0.0355 0.0406 0.0271 10 -0.0065 -0.0001 -0.0212 0.0277 0.0185 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 1.0409 eV 1191.09 nm f=0.2082 =0.000 107 ->109 0.17393 108 ->109 0.79858 108 <-109 -0.41961 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.43672592 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 1.4332 eV 865.11 nm f=0.0611 =0.000 107 ->109 0.68132 108 ->109 -0.19796 108 <-109 0.10369 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.0097 eV 616.92 nm f=0.0570 =0.000 104 ->109 -0.18770 105 ->109 -0.34230 106 ->109 0.58068 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.4344 eV 509.30 nm f=0.1334 =0.000 104 ->109 -0.17810 105 ->109 0.60144 106 ->109 0.28980 108 ->110 0.13907 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.6117 eV 474.73 nm f=0.0122 =0.000 104 ->109 0.60184 106 ->109 0.19157 108 ->110 0.30936 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.7362 eV 453.13 nm f=0.0116 =0.000 104 ->109 -0.25800 105 ->109 -0.13201 106 ->109 -0.18126 108 ->110 0.61601 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 3.0532 eV 406.07 nm f=0.0008 =0.000 103 ->109 0.70573 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.1220 eV 397.13 nm f=0.0183 =0.000 102 ->109 0.70131 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.2515 eV 381.31 nm f=0.0270 =0.000 100 ->109 0.41550 101 ->109 0.56219 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.3155 eV 373.96 nm f=0.0184 =0.000 100 ->109 0.56181 101 ->109 -0.41611 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10735 -24.79094 -24.78641 -19.25995 -14.48351 Alpha occ. eigenvalues -- -14.42912 -14.41445 -14.39892 -14.38277 -10.35077 Alpha occ. eigenvalues -- -10.33793 -10.32320 -10.31706 -10.31693 -10.31248 Alpha occ. eigenvalues -- -10.29851 -10.29656 -10.29558 -10.29555 -10.28416 Alpha occ. eigenvalues -- -10.28129 -10.27735 -10.27325 -10.27218 -10.27044 Alpha occ. eigenvalues -- -10.26950 -10.26289 -10.25048 -10.24324 -10.22975 Alpha occ. eigenvalues -- -8.08950 -6.02574 -6.02218 -6.02029 -1.27342 Alpha occ. eigenvalues -- -1.26444 -1.12948 -1.11805 -1.04395 -0.95613 Alpha occ. eigenvalues -- -0.94956 -0.93024 -0.91191 -0.88736 -0.87556 Alpha occ. eigenvalues -- -0.87438 -0.84680 -0.81489 -0.81240 -0.78585 Alpha occ. eigenvalues -- -0.77883 -0.75606 -0.70771 -0.69758 -0.67043 Alpha occ. eigenvalues -- -0.66590 -0.65236 -0.64694 -0.63744 -0.62500 Alpha occ. eigenvalues -- -0.61269 -0.60296 -0.58580 -0.57859 -0.56922 Alpha occ. eigenvalues -- -0.55959 -0.55053 -0.53698 -0.53141 -0.52472 Alpha occ. eigenvalues -- -0.51207 -0.50088 -0.49805 -0.49330 -0.48917 Alpha occ. eigenvalues -- -0.48448 -0.47526 -0.47263 -0.46605 -0.46471 Alpha occ. eigenvalues -- -0.45542 -0.45197 -0.44843 -0.44338 -0.44086 Alpha occ. eigenvalues -- -0.43325 -0.41797 -0.41625 -0.40769 -0.40095 Alpha occ. eigenvalues -- -0.39647 -0.39353 -0.39022 -0.37841 -0.36552 Alpha occ. eigenvalues -- -0.35751 -0.35288 -0.34947 -0.34167 -0.33694 Alpha occ. eigenvalues -- -0.31577 -0.30783 -0.30577 -0.29093 -0.28368 Alpha occ. eigenvalues -- -0.28095 -0.26004 -0.20908 Alpha virt. eigenvalues -- -0.17063 -0.09182 -0.04762 -0.03339 -0.02173 Alpha virt. eigenvalues -- -0.01797 -0.01341 -0.00938 -0.00530 -0.00144 Alpha virt. eigenvalues -- 0.00436 0.00606 0.01398 0.01716 0.01763 Alpha virt. eigenvalues -- 0.01955 0.02504 0.02587 0.03008 0.03468 Alpha virt. eigenvalues -- 0.03603 0.03810 0.04197 0.04470 0.04953 Alpha virt. eigenvalues -- 0.05042 0.05438 0.05666 0.06318 0.06563 Alpha virt. eigenvalues -- 0.06807 0.07060 0.07457 0.07530 0.07880 Alpha virt. eigenvalues -- 0.08067 0.08186 0.08617 0.08807 0.08983 Alpha virt. eigenvalues -- 0.09439 0.09686 0.09960 0.10044 0.10376 Alpha virt. eigenvalues -- 0.10588 0.10770 0.11054 0.11280 0.11473 Alpha virt. eigenvalues -- 0.11811 0.12325 0.12433 0.12515 0.12628 Alpha virt. eigenvalues -- 0.12745 0.12960 0.13214 0.13385 0.13514 Alpha virt. eigenvalues -- 0.13582 0.13836 0.13954 0.14321 0.14468 Alpha virt. eigenvalues -- 0.14572 0.14684 0.15091 0.15357 0.15558 Alpha virt. eigenvalues -- 0.15732 0.15771 0.15985 0.16293 0.16536 Alpha virt. eigenvalues -- 0.16737 0.17031 0.17477 0.17713 0.17982 Alpha virt. eigenvalues -- 0.18108 0.18647 0.18713 0.18961 0.19096 Alpha virt. eigenvalues -- 0.19151 0.19509 0.19791 0.20114 0.20207 Alpha virt. eigenvalues -- 0.20539 0.20671 0.21130 0.21323 0.21376 Alpha virt. eigenvalues -- 0.21796 0.21987 0.22451 0.22520 0.22783 Alpha virt. eigenvalues -- 0.23293 0.23332 0.23635 0.23766 0.24091 Alpha virt. eigenvalues -- 0.24212 0.24538 0.24656 0.24809 0.25184 Alpha virt. eigenvalues -- 0.25492 0.25629 0.25716 0.25892 0.26190 Alpha virt. eigenvalues -- 0.26354 0.26760 0.26817 0.27156 0.27256 Alpha virt. eigenvalues -- 0.27387 0.27667 0.27818 0.28152 0.28407 Alpha virt. eigenvalues -- 0.28469 0.28790 0.29132 0.29446 0.29599 Alpha virt. eigenvalues -- 0.29792 0.30036 0.30159 0.30503 0.30578 Alpha virt. eigenvalues -- 0.30862 0.31298 0.31367 0.31626 0.32117 Alpha virt. eigenvalues -- 0.32324 0.32501 0.32744 0.33039 0.33594 Alpha virt. eigenvalues -- 0.33792 0.34181 0.34515 0.34708 0.35305 Alpha virt. eigenvalues -- 0.35448 0.35591 0.36090 0.36343 0.36580 Alpha virt. eigenvalues -- 0.36750 0.37180 0.37465 0.37939 0.37980 Alpha virt. eigenvalues -- 0.38477 0.38798 0.39054 0.39231 0.40056 Alpha virt. eigenvalues -- 0.40115 0.40713 0.40970 0.41335 0.41633 Alpha virt. eigenvalues -- 0.41818 0.42378 0.42639 0.43007 0.43372 Alpha virt. eigenvalues -- 0.43601 0.44098 0.44518 0.44852 0.44955 Alpha virt. eigenvalues -- 0.45147 0.45721 0.46206 0.46439 0.46689 Alpha virt. eigenvalues -- 0.47103 0.47405 0.47750 0.48031 0.48495 Alpha virt. eigenvalues -- 0.48874 0.48961 0.49187 0.49812 0.50302 Alpha virt. eigenvalues -- 0.50766 0.51045 0.51265 0.51684 0.51952 Alpha virt. eigenvalues -- 0.52549 0.53182 0.53238 0.53601 0.53915 Alpha virt. eigenvalues -- 0.54090 0.54714 0.55112 0.55326 0.56152 Alpha virt. eigenvalues -- 0.56575 0.56855 0.57580 0.57697 0.58055 Alpha virt. eigenvalues -- 0.58167 0.58551 0.58879 0.58921 0.59467 Alpha virt. eigenvalues -- 0.59748 0.60436 0.60488 0.60921 0.61334 Alpha virt. eigenvalues -- 0.61886 0.62095 0.62214 0.62580 0.62782 Alpha virt. eigenvalues -- 0.63352 0.64310 0.64464 0.64530 0.65064 Alpha virt. eigenvalues -- 0.65255 0.65688 0.65927 0.66597 0.66929 Alpha virt. eigenvalues -- 0.67243 0.67488 0.68031 0.68189 0.68476 Alpha virt. eigenvalues -- 0.68844 0.69359 0.69434 0.69948 0.70163 Alpha virt. eigenvalues -- 0.70373 0.71014 0.71086 0.71239 0.71839 Alpha virt. eigenvalues -- 0.72610 0.72697 0.73525 0.73616 0.73780 Alpha virt. eigenvalues -- 0.73997 0.74110 0.74829 0.75066 0.75463 Alpha virt. eigenvalues -- 0.75614 0.75723 0.75884 0.76366 0.76769 Alpha virt. eigenvalues -- 0.76969 0.77291 0.77724 0.77882 0.78334 Alpha virt. eigenvalues -- 0.78735 0.79028 0.79258 0.79821 0.80075 Alpha virt. eigenvalues -- 0.80364 0.80565 0.81129 0.81249 0.81833 Alpha virt. eigenvalues -- 0.82234 0.82855 0.83236 0.83597 0.83626 Alpha virt. eigenvalues -- 0.84282 0.84712 0.84875 0.85640 0.85898 Alpha virt. eigenvalues -- 0.86292 0.86955 0.87225 0.87430 0.88036 Alpha virt. eigenvalues -- 0.88194 0.88625 0.88971 0.89282 0.89326 Alpha virt. eigenvalues -- 0.89842 0.90061 0.90311 0.90869 0.90927 Alpha virt. eigenvalues -- 0.91061 0.91190 0.91474 0.92120 0.92554 Alpha virt. eigenvalues -- 0.93029 0.93507 0.93796 0.94007 0.94350 Alpha virt. eigenvalues -- 0.94919 0.95131 0.95412 0.95574 0.96254 Alpha virt. eigenvalues -- 0.96462 0.96797 0.96962 0.97824 0.98380 Alpha virt. eigenvalues -- 0.98643 0.99060 0.99904 1.00587 1.00671 Alpha virt. eigenvalues -- 1.00705 1.00912 1.01657 1.02236 1.02732 Alpha virt. eigenvalues -- 1.03286 1.03672 1.04764 1.05302 1.05336 Alpha virt. eigenvalues -- 1.05496 1.06137 1.06750 1.06974 1.07212 Alpha virt. eigenvalues -- 1.08648 1.09044 1.09384 1.09890 1.10098 Alpha virt. eigenvalues -- 1.10469 1.10969 1.11745 1.12334 1.12473 Alpha virt. eigenvalues -- 1.12998 1.13429 1.13814 1.14975 1.15502 Alpha virt. eigenvalues -- 1.15557 1.16949 1.17246 1.17896 1.18566 Alpha virt. eigenvalues -- 1.19103 1.19471 1.19975 1.20891 1.21161 Alpha virt. eigenvalues -- 1.21805 1.22303 1.23234 1.23574 1.23782 Alpha virt. eigenvalues -- 1.24370 1.25004 1.25722 1.25940 1.27158 Alpha virt. eigenvalues -- 1.27805 1.27977 1.28354 1.29443 1.29778 Alpha virt. eigenvalues -- 1.30266 1.30819 1.31887 1.31924 1.32301 Alpha virt. eigenvalues -- 1.32660 1.33291 1.33492 1.35054 1.35745 Alpha virt. eigenvalues -- 1.36695 1.37022 1.37189 1.39384 1.40054 Alpha virt. eigenvalues -- 1.40625 1.41092 1.41645 1.41932 1.42703 Alpha virt. eigenvalues -- 1.42911 1.43535 1.44235 1.44621 1.45373 Alpha virt. eigenvalues -- 1.45649 1.45854 1.46622 1.47044 1.48073 Alpha virt. eigenvalues -- 1.48521 1.49693 1.50226 1.50535 1.51552 Alpha virt. eigenvalues -- 1.51683 1.52051 1.52867 1.53310 1.54150 Alpha virt. eigenvalues -- 1.55156 1.55556 1.55820 1.56189 1.56726 Alpha virt. eigenvalues -- 1.57552 1.57938 1.59489 1.60336 1.61675 Alpha virt. eigenvalues -- 1.62463 1.63098 1.63684 1.64359 1.64683 Alpha virt. eigenvalues -- 1.66787 1.67786 1.68721 1.69444 1.69928 Alpha virt. eigenvalues -- 1.70469 1.71086 1.71902 1.73056 1.73381 Alpha virt. eigenvalues -- 1.74540 1.75029 1.75730 1.76587 1.77330 Alpha virt. eigenvalues -- 1.78389 1.79514 1.79778 1.80534 1.80902 Alpha virt. eigenvalues -- 1.81676 1.82718 1.84618 1.84898 1.86053 Alpha virt. eigenvalues -- 1.86731 1.87247 1.88060 1.88863 1.89243 Alpha virt. eigenvalues -- 1.90736 1.92485 1.95213 1.96238 1.96914 Alpha virt. eigenvalues -- 1.97868 1.97920 1.98361 2.00342 2.00681 Alpha virt. eigenvalues -- 2.02177 2.03165 2.03973 2.04703 2.05086 Alpha virt. eigenvalues -- 2.05832 2.06739 2.06848 2.07521 2.07810 Alpha virt. eigenvalues -- 2.09103 2.10573 2.11372 2.12567 2.13677 Alpha virt. eigenvalues -- 2.13976 2.15206 2.15421 2.16347 2.17317 Alpha virt. eigenvalues -- 2.19539 2.20995 2.23616 2.24375 2.25266 Alpha virt. eigenvalues -- 2.25980 2.27651 2.29861 2.30559 2.31034 Alpha virt. eigenvalues -- 2.31530 2.32943 2.33620 2.37289 2.37581 Alpha virt. eigenvalues -- 2.38817 2.40762 2.42072 2.44376 2.44517 Alpha virt. eigenvalues -- 2.45516 2.46905 2.47416 2.47994 2.50803 Alpha virt. eigenvalues -- 2.51773 2.53359 2.54402 2.55340 2.56043 Alpha virt. eigenvalues -- 2.56808 2.59058 2.60567 2.61782 2.63397 Alpha virt. eigenvalues -- 2.65498 2.66145 2.66219 2.68825 2.71057 Alpha virt. eigenvalues -- 2.72205 2.73725 2.74150 2.75792 2.78544 Alpha virt. eigenvalues -- 2.79758 2.81756 2.82488 2.82691 2.84152 Alpha virt. eigenvalues -- 2.84702 2.86812 2.87954 2.88949 2.89823 Alpha virt. eigenvalues -- 2.90667 2.91430 2.91599 2.92489 2.92863 Alpha virt. eigenvalues -- 2.93579 2.95220 2.95551 2.96283 2.96744 Alpha virt. eigenvalues -- 2.98327 2.99082 2.99716 3.00458 3.01679 Alpha virt. eigenvalues -- 3.03231 3.04153 3.05561 3.06157 3.07030 Alpha virt. eigenvalues -- 3.08144 3.09285 3.10166 3.13752 3.14187 Alpha virt. eigenvalues -- 3.15279 3.15564 3.15801 3.16226 3.16606 Alpha virt. eigenvalues -- 3.17474 3.18349 3.18755 3.21304 3.22310 Alpha virt. eigenvalues -- 3.22837 3.23900 3.24434 3.25476 3.26387 Alpha virt. eigenvalues -- 3.27089 3.28214 3.28851 3.29460 3.30137 Alpha virt. eigenvalues -- 3.30563 3.32824 3.33632 3.33694 3.34484 Alpha virt. eigenvalues -- 3.34742 3.36430 3.36470 3.37482 3.39231 Alpha virt. eigenvalues -- 3.39970 3.40291 3.40920 3.41640 3.42049 Alpha virt. eigenvalues -- 3.42253 3.43243 3.43412 3.43620 3.43912 Alpha virt. eigenvalues -- 3.44280 3.45172 3.45624 3.46555 3.47556 Alpha virt. eigenvalues -- 3.48009 3.48329 3.48999 3.49451 3.49806 Alpha virt. eigenvalues -- 3.50067 3.51067 3.52227 3.53515 3.53887 Alpha virt. eigenvalues -- 3.55039 3.55227 3.55717 3.56320 3.56697 Alpha virt. eigenvalues -- 3.57501 3.58101 3.58334 3.59804 3.60331 Alpha virt. eigenvalues -- 3.60408 3.60736 3.61424 3.61770 3.62722 Alpha virt. eigenvalues -- 3.63174 3.63640 3.64735 3.65127 3.65432 Alpha virt. eigenvalues -- 3.65943 3.66331 3.66895 3.67353 3.67681 Alpha virt. eigenvalues -- 3.68268 3.69352 3.70372 3.71199 3.72316 Alpha virt. eigenvalues -- 3.72883 3.73221 3.73550 3.74451 3.76445 Alpha virt. eigenvalues -- 3.76880 3.77366 3.78107 3.78779 3.79588 Alpha virt. eigenvalues -- 3.79968 3.82710 3.83782 3.84542 3.84905 Alpha virt. eigenvalues -- 3.85843 3.86482 3.87198 3.88377 3.89656 Alpha virt. eigenvalues -- 3.90204 3.90489 3.92532 3.92934 3.93311 Alpha virt. eigenvalues -- 3.94815 3.95538 3.97411 3.99100 4.00305 Alpha virt. eigenvalues -- 4.00786 4.01902 4.02391 4.02956 4.03125 Alpha virt. eigenvalues -- 4.03753 4.04792 4.05797 4.07214 4.08027 Alpha virt. eigenvalues -- 4.08217 4.09300 4.09926 4.10384 4.13273 Alpha virt. eigenvalues -- 4.13673 4.14968 4.15132 4.16505 4.17204 Alpha virt. eigenvalues -- 4.18833 4.21443 4.22136 4.25356 4.27737 Alpha virt. eigenvalues -- 4.30731 4.33598 4.42753 4.42902 4.48179 Alpha virt. eigenvalues -- 4.51082 4.53872 4.54489 4.57558 4.65621 Alpha virt. eigenvalues -- 4.65980 4.67800 4.68776 4.76921 4.79169 Alpha virt. eigenvalues -- 4.80813 4.81746 4.83314 4.84567 4.87864 Alpha virt. eigenvalues -- 4.88484 4.97914 5.00550 5.00874 5.02757 Alpha virt. eigenvalues -- 5.04247 5.04909 5.08300 5.10222 5.12905 Alpha virt. eigenvalues -- 5.13820 5.14716 5.16366 5.18835 5.18926 Alpha virt. eigenvalues -- 5.20868 5.25014 5.28562 5.30060 5.30707 Alpha virt. eigenvalues -- 5.34209 5.35848 5.39368 5.43423 5.50160 Alpha virt. eigenvalues -- 5.56231 5.57233 5.62251 5.63981 5.67832 Alpha virt. eigenvalues -- 5.77610 5.82750 5.91871 5.97591 6.41428 Alpha virt. eigenvalues -- 6.50927 6.55047 6.65011 6.82637 6.87332 Alpha virt. eigenvalues -- 6.96934 7.03713 7.15239 7.22171 7.43926 Alpha virt. eigenvalues -- 8.21495 8.26238 8.27732 8.29125 8.33229 Alpha virt. eigenvalues -- 8.34890 8.36033 8.36042 8.37522 8.40190 Alpha virt. eigenvalues -- 8.41594 8.43576 8.44158 8.45817 8.50828 Alpha virt. eigenvalues -- 8.52530 8.53099 8.54500 8.55518 8.57367 Alpha virt. eigenvalues -- 8.57748 8.58302 8.60805 8.67084 8.68166 Alpha virt. eigenvalues -- 8.70122 8.71191 8.73100 8.76680 8.77520 Alpha virt. eigenvalues -- 8.77771 8.78092 8.78867 8.79820 8.82685 Alpha virt. eigenvalues -- 8.86737 8.87524 8.90278 8.95694 8.99737 Alpha virt. eigenvalues -- 9.12107 9.18697 9.22705 9.24805 9.29833 Alpha virt. eigenvalues -- 9.32400 9.54218 9.61493 9.78620 9.81508 Alpha virt. eigenvalues -- 17.37618 17.79454 17.89745 23.78391 23.79079 Alpha virt. eigenvalues -- 23.92376 24.00633 24.04219 24.06989 24.12542 Alpha virt. eigenvalues -- 24.13319 24.14573 24.15348 24.16243 24.18280 Alpha virt. eigenvalues -- 24.19749 24.21164 24.26272 24.26728 24.28447 Alpha virt. eigenvalues -- 24.28918 24.30943 24.34692 24.35688 35.72903 Alpha virt. eigenvalues -- 35.73654 35.83493 35.85170 35.98913 50.22193 Alpha virt. eigenvalues -- 67.02099 67.06111 189.62935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.972266 -0.000020 -0.002183 -0.064107 -0.021395 0.001305 2 F -0.000020 9.330601 0.000221 0.001001 0.000717 0.000321 3 F -0.002183 0.000221 9.214263 -0.005105 0.000058 0.000099 4 O -0.064107 0.001001 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0.002488 0.050352 0.027637 21 C -0.121326 0.005320 0.044639 0.000859 -0.078870 0.030128 22 C -0.231773 0.000076 0.081911 -0.280213 0.060562 0.015725 23 C -3.181106 -0.000057 0.000176 0.100704 0.036691 -0.000233 24 C 2.273935 -0.000066 -0.000005 -0.130522 0.093166 0.000700 25 C 0.398475 -0.000003 -0.000690 -0.007579 0.003677 0.000012 26 C -0.324322 -0.000001 0.000048 -0.001910 0.004342 -0.000001 27 C -0.119758 0.000000 0.000001 0.000025 -0.000147 -0.000000 28 C -0.020654 -0.000000 -0.000006 -0.000073 0.000229 0.000000 29 C 0.004587 0.000000 0.000007 0.000350 0.000126 0.000000 30 C 0.349723 0.000001 0.000369 -0.001306 -0.001121 0.000006 31 C -0.010611 -0.000000 -0.000000 0.000000 0.000023 0.000000 32 H 0.000111 0.000094 0.000296 -0.000275 -0.000565 -0.022215 33 H -0.002759 -0.000020 0.000148 -0.002378 -0.006354 -0.009405 34 H 0.031848 -0.024712 -0.003223 0.001339 -0.025645 -0.000692 35 H -0.000081 -0.010804 -0.001944 -0.000440 0.000055 0.000051 36 H 0.060222 -0.000458 0.028599 0.017498 0.002143 -0.000640 37 H -0.257845 0.000000 -0.000021 0.003934 0.002435 -0.000001 38 H 0.017929 -0.000000 0.000006 -0.000305 -0.000196 0.000000 39 H -0.000496 0.000000 -0.000000 0.000005 0.000007 -0.000000 40 H -0.000589 0.000000 0.000002 0.000005 -0.000003 -0.000000 41 H 0.010045 0.000001 0.000062 -0.000383 -0.000248 0.000004 42 H 0.009472 0.000136 -0.019089 0.011215 -0.003827 0.003950 43 H -0.019655 -0.000120 0.003786 0.000375 -0.007195 -0.001893 7 8 9 10 11 12 1 S 0.001883 0.017239 -0.055971 0.000030 -0.000406 -0.008748 2 F -0.000737 0.000734 -0.000012 0.000000 -0.002344 -0.001593 3 F -0.010492 -0.008607 -0.002601 0.000000 0.000196 -0.000451 4 O 0.007224 0.024516 0.008695 0.000000 0.002362 -0.008735 5 H 0.005806 -0.047496 0.009984 -0.000000 -0.002868 0.033766 6 N -0.031308 0.094395 -0.000022 -0.000000 0.230794 0.183864 7 N 7.132874 -0.003539 0.000464 -0.000000 0.258461 -0.108665 8 N -0.003539 6.737418 -0.002003 0.000000 -0.113471 0.285634 9 N 0.000464 -0.002003 7.367682 0.000025 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-0.564680 0.203203 -0.359442 25 C 7.343523 0.866263 -1.050873 -0.165037 -0.717173 0.550171 26 C 0.866263 9.063072 -0.302907 0.922688 -1.205542 0.202277 27 C -1.050873 -0.302907 8.424980 -0.411717 -0.783033 -0.718718 28 C -0.165037 0.922688 -0.411717 9.326155 -0.127028 0.661117 29 C -0.717173 -1.205542 -0.783033 -0.127028 8.747731 -1.133089 30 C 0.550171 0.202277 -0.718718 0.661117 -1.133089 7.971794 31 C -1.131747 -0.587400 0.720249 -4.917884 -0.106046 -0.102257 32 H 0.000006 0.000003 0.000000 -0.000000 -0.000001 -0.000005 33 H -0.000232 -0.000037 -0.000004 -0.000004 0.000004 -0.000092 34 H 0.000098 -0.000601 -0.000081 0.000020 -0.000006 0.000938 35 H -0.000025 -0.000012 -0.000001 -0.000000 0.000005 0.000006 36 H 0.048618 0.019614 0.003274 0.003278 -0.027151 -0.006988 37 H -0.057294 -0.072035 -0.024709 -0.005189 0.039499 -0.031785 38 H -0.138790 0.626586 0.057215 0.089474 -0.101321 0.061192 39 H 0.064307 -0.061867 0.382249 -0.101341 0.059938 -0.037590 40 H 0.024753 -0.017616 0.052778 -0.072007 0.419308 -0.092324 41 H -0.110413 0.016880 -0.022607 0.023943 0.013033 0.467254 42 H -0.001330 0.000192 -0.000275 0.000079 0.000372 0.001915 43 H 0.000527 0.002423 0.000642 -0.000122 -0.000518 -0.004371 31 32 33 34 35 36 1 S -0.010611 0.000111 -0.002759 0.031848 -0.000081 0.060222 2 F -0.000000 0.000094 -0.000020 -0.024712 -0.010804 -0.000458 3 F -0.000000 0.000296 0.000148 -0.003223 -0.001944 0.028599 4 O 0.000000 -0.000275 -0.002378 0.001339 -0.000440 0.017498 5 H 0.000023 -0.000565 -0.006354 -0.025645 0.000055 0.002143 6 N 0.000000 -0.022215 -0.009405 -0.000692 0.000051 -0.000640 7 N 0.000000 -0.070783 -0.004271 -0.000418 -0.000594 -0.009961 8 N -0.000000 0.035826 -0.048590 0.027358 -0.000350 -0.012744 9 N -0.004549 -0.000014 0.000087 -0.000771 0.000018 -0.061930 10 N -0.458320 0.000000 -0.000000 -0.000000 -0.000000 0.000001 11 C 0.000000 0.401448 -0.026825 0.000610 0.000218 0.000457 12 C 0.000000 -0.027485 0.399414 -0.005363 0.000174 0.002057 13 C 0.000036 0.043786 0.102747 -0.101786 -0.001009 0.246227 14 C -0.000342 -0.015527 -0.007855 -0.116204 0.007947 -0.236817 15 C -0.000105 0.006028 -0.037796 -0.102603 -0.010040 -0.063270 16 C 0.000047 -0.010596 0.005841 0.415859 -0.005587 -0.025427 17 C 0.000002 0.007998 0.017877 -0.067626 -0.129689 0.035060 18 C 0.000001 -0.002613 -0.000007 -0.028339 0.421266 0.011931 19 C -0.000018 -0.003390 -0.007093 0.028021 -0.075136 0.043100 20 C 0.000008 -0.008772 -0.015555 0.107774 0.062367 0.045261 21 C 0.000559 0.000940 -0.005087 0.065769 -0.001064 0.096109 22 C 0.000021 0.000560 0.003969 0.035835 -0.000561 -0.092509 23 C 0.018934 0.000039 0.000611 -0.011863 -0.000034 -0.052045 24 C 0.102795 0.000123 -0.001732 0.002359 -0.000211 -0.011668 25 C -1.131747 0.000006 -0.000232 0.000098 -0.000025 0.048618 26 C -0.587400 0.000003 -0.000037 -0.000601 -0.000012 0.019614 27 C 0.720249 0.000000 -0.000004 -0.000081 -0.000001 0.003274 28 C -4.917884 -0.000000 -0.000004 0.000020 -0.000000 0.003278 29 C -0.106046 -0.000001 0.000004 -0.000006 0.000005 -0.027151 30 C -0.102257 -0.000005 -0.000092 0.000938 0.000006 -0.006988 31 C 13.312762 -0.000000 -0.000000 0.000000 0.000000 0.000023 32 H -0.000000 0.679945 0.003267 -0.000156 -0.000201 0.000555 33 H -0.000000 0.003267 0.668634 -0.001320 0.000021 -0.000125 34 H 0.000000 -0.000156 -0.001320 0.790878 0.002424 -0.005668 35 H 0.000000 -0.000201 0.000021 0.002424 0.688422 -0.000044 36 H 0.000023 0.000555 -0.000125 -0.005668 -0.000044 0.949087 37 H 0.004394 -0.000001 0.000191 -0.000393 -0.000001 -0.003059 38 H 0.010336 0.000000 -0.000007 -0.000008 -0.000000 0.001520 39 H -0.043455 -0.000000 0.000000 -0.000000 0.000000 -0.000116 40 H -0.021138 0.000000 0.000000 -0.000004 0.000000 0.000386 41 H 0.013894 -0.000001 -0.000029 0.000227 -0.000002 -0.012975 42 H 0.000015 -0.001938 0.008772 0.005612 -0.000004 -0.049893 43 H -0.000007 0.001002 -0.011138 -0.005180 -0.000016 0.004328 37 38 39 40 41 42 1 S -0.257845 0.017929 -0.000496 -0.000589 0.010045 0.009472 2 F 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000136 3 F -0.000021 0.000006 -0.000000 0.000002 0.000062 -0.019089 4 O 0.003934 -0.000305 0.000005 0.000005 -0.000383 0.011215 5 H 0.002435 -0.000196 0.000007 -0.000003 -0.000248 -0.003827 6 N -0.000001 0.000000 -0.000000 -0.000000 0.000004 0.003950 7 N 0.000058 -0.000005 0.000000 -0.000000 0.000062 0.014491 8 N 0.000092 -0.000016 0.000000 -0.000001 0.000108 0.024275 9 N 0.012407 0.003998 -0.000273 0.001218 -0.029504 0.000495 10 N -0.000008 0.000077 -0.005190 -0.004729 -0.000301 -0.000000 11 C -0.000016 0.000001 -0.000000 0.000000 0.000001 0.005114 12 C -0.000082 -0.000022 0.000000 0.000001 -0.000068 -0.024661 13 C -0.003967 0.001452 -0.000036 0.000118 -0.005436 0.041285 14 C 0.037219 -0.014744 0.000649 0.001533 -0.024273 -0.127373 15 C 0.001181 -0.000947 0.000035 0.000363 -0.009369 -0.273232 16 C 0.003747 -0.000517 0.000013 0.000029 -0.000033 0.008891 17 C 0.000518 -0.000081 0.000003 0.000026 -0.000856 -0.006061 18 C 0.000117 0.000003 -0.000001 -0.000018 0.000238 0.013358 19 C -0.000057 -0.000069 0.000004 -0.000065 0.001938 -0.007098 20 C -0.000093 0.000098 -0.000016 -0.000371 0.007803 0.124929 21 C 0.012023 -0.000342 0.000331 0.002537 -0.023697 0.250797 22 C 0.158679 -0.141473 0.012409 0.006417 0.032512 0.175803 23 C 0.706385 -0.142030 0.019796 0.005911 -0.019752 -0.003747 24 C -0.365183 0.027531 0.018810 0.006512 0.006803 0.029079 25 C -0.057294 -0.138790 0.064307 0.024753 -0.110413 -0.001330 26 C -0.072035 0.626586 -0.061867 -0.017616 0.016880 0.000192 27 C -0.024709 0.057215 0.382249 0.052778 -0.022607 -0.000275 28 C -0.005189 0.089474 -0.101341 -0.072007 0.023943 0.000079 29 C 0.039499 -0.101321 0.059938 0.419308 0.013033 0.000372 30 C -0.031785 0.061192 -0.037590 -0.092324 0.467254 0.001915 31 C 0.004394 0.010336 -0.043455 -0.021138 0.013894 0.000015 32 H -0.000001 0.000000 -0.000000 0.000000 -0.000001 -0.001938 33 H 0.000191 -0.000007 0.000000 0.000000 -0.000029 0.008772 34 H -0.000393 -0.000008 -0.000000 -0.000004 0.000227 0.005612 35 H -0.000001 -0.000000 0.000000 0.000000 -0.000002 -0.000004 36 H -0.003059 0.001520 -0.000116 0.000386 -0.012975 -0.049893 37 H 0.879733 -0.059925 0.003923 0.000009 -0.002900 -0.000006 38 H -0.059925 0.767342 -0.024394 0.001331 -0.000937 0.000021 39 H 0.003923 -0.024394 0.661236 -0.000208 0.001422 -0.000001 40 H 0.000009 0.001331 -0.000208 0.653636 -0.020929 -0.000017 41 H -0.002900 -0.000937 0.001422 -0.020929 0.714695 0.000678 42 H -0.000006 0.000021 -0.000001 -0.000017 0.000678 0.790066 43 H 0.000361 0.000078 -0.000004 0.000017 -0.000502 -0.063161 43 1 S -0.019655 2 F -0.000120 3 F 0.003786 4 O 0.000375 5 H -0.007195 6 N -0.001893 7 N 0.016379 8 N -0.063793 9 N -0.003316 10 N 0.000000 11 C -0.014311 12 C 0.005180 13 C 0.542001 14 C 0.003194 15 C 0.032299 16 C -0.011870 17 C 0.007114 18 C -0.006313 19 C 0.001817 20 C -0.049115 21 C -0.027181 22 C -0.073199 23 C 0.023482 24 C -0.022038 25 C 0.000527 26 C 0.002423 27 C 0.000642 28 C -0.000122 29 C -0.000518 30 C -0.004371 31 C -0.000007 32 H 0.001002 33 H -0.011138 34 H -0.005180 35 H -0.000016 36 H 0.004328 37 H 0.000361 38 H 0.000078 39 H -0.000004 40 H 0.000017 41 H -0.000502 42 H -0.063161 43 H 0.666073 Mulliken charges: 1 1 S -0.671746 2 F -0.295366 3 F -0.271546 4 O -0.429517 5 H 0.290907 6 N -0.453688 7 N -0.306677 8 N 0.288682 9 N -0.179539 10 N -0.277766 11 C 0.302089 12 C 0.372643 13 C -0.302011 14 C 1.236118 15 C 1.534121 16 C -0.139265 17 C -0.304868 18 C 0.273916 19 C -0.220540 20 C -1.039367 21 C -0.466917 22 C 0.734604 23 C 0.920639 24 C -0.563490 25 C 0.828019 26 C -0.511201 27 C -0.487169 28 C 1.119573 29 C -0.363574 30 C -0.060034 31 C -0.800220 32 H -0.017490 33 H -0.022867 34 H -0.014307 35 H 0.054875 36 H 0.054140 37 H 0.017663 38 H -0.040057 39 H 0.049852 40 H 0.053129 41 H -0.026387 42 H 0.060699 43 H 0.073939 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.671746 2 F -0.295366 3 F -0.271546 4 O -0.138610 6 N -0.453688 7 N -0.306677 8 N 0.288682 9 N -0.179539 10 N -0.277766 11 C 0.284599 12 C 0.349776 13 C -0.167373 14 C 1.236118 15 C 1.534121 16 C -0.153572 17 C -0.304868 18 C 0.328791 19 C -0.220540 20 C -1.039367 21 C -0.412777 22 C 0.734604 23 C 0.938302 24 C -0.563490 25 C 0.828019 26 C -0.551259 27 C -0.437317 28 C 1.119573 29 C -0.310445 30 C -0.086421 31 C -0.800220 Electronic spatial extent (au): = 101870.0022 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2980 Y= -7.7656 Z= 4.5848 Tot= 9.0230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -186.2039 YY= -295.6598 ZZ= -199.0878 XY= -7.1571 XZ= 33.6512 YZ= -39.7028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.7799 YY= -68.6760 ZZ= 27.8961 XY= -7.1571 XZ= 33.6512 YZ= -39.7028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1170.9580 YYY= -5467.5133 ZZZ= -5264.6651 XYY= -519.9106 XXY= -1419.7216 XXZ= -1189.3524 XZZ= 10.0855 YZZ= -2342.6938 YYZ= -2020.0758 XYZ= 174.8043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7973.4981 YYYY= -79611.8966 ZZZZ= -110432.5752 XXXY= -8474.5302 XXXZ= -5542.4041 YYYX= -10241.7330 YYYZ= -37712.4155 ZZZX= -1487.5330 ZZZY= -51417.2656 XXYY= -12591.7434 XXZZ= -12837.5460 YYZZ= -35514.7054 XXYZ= -9280.6662 YYXZ= -1059.0589 ZZXY= -271.5222 N-N= 2.805354715682D+03 E-N=-9.721975335288D+03 KE= 1.747872486158D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 21H13F2N5O1S1\JACOL\29-Jun-2023\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf=(cpcm, solvent=n-hexane)\\isavuconazole_2113413_PBE 1PBE_n-hexane_UV\\0,1\S,0,2.190764,5.343901,7.724501\F,0,-0.329449,7.4 13394,1.480342\F,0,2.979694,10.161963,4.814411\O,0,2.742712,5.9249,5.0 47978\H,0,1.793279,5.749212,5.016852\N,0,5.123517,6.102792,1.592572\N, 0,4.904818,8.157564,2.514438\N,0,4.748803,7.196861,3.450203\N,0,1.8949 89,7.71288,8.752999\N,0,-0.120241,9.175078,15.933936\C,0,5.127307,7.45 0661,1.422639\C,0,4.877236,5.98167,2.881367\C,0,4.435289,7.538673,4.81 2257\C,0,2.942117,7.316138,5.145048\C,0,2.031345,8.100122,4.136883\C,0 ,1.214604,7.398304,3.245242\C,0,0.449507,8.10225,2.327022\C,0,0.413391 ,9.500344,2.32322\C,0,1.258625,10.157744,3.183347\C,0,2.0722,9.49224,4 .052196\C,0,2.592122,7.835283,6.479893\C,0,2.219599,7.112606,7.602423\ C,0,1.741289,5.491677,9.351183\C,0,1.635964,6.830639,9.731971\C,0,1.26 184,7.311126,11.071243\C,0,1.077488,6.430503,12.144861\C,0,0.721753,6. 905797,13.39649\C,0,0.545357,8.281334,13.594106\C,0,0.730428,9.170812, 12.527608\C,0,1.085679,8.685407,11.280073\C,0,0.178226,8.775242,14.884 798\H,0,5.305167,7.926676,0.468054\H,0,4.782741,5.062424,3.441047\H,0, 1.208766,6.315865,3.197531\H,0,-0.322779,10.007337,1.701602\H,0,2.6094 63,8.912071,6.611832\H,0,1.565893,4.610387,9.952669\H,0,1.217437,5.362 494,12.014314\H,0,0.581454,6.219776,14.224721\H,0,0.593882,10.235467,1 2.683881\H,0,1.23138,9.364599,10.447536\H,0,4.695955,8.585615,4.955313 \H,0,5.025394,6.916173,5.490394\\Version=ES64L-G16RevA.03\HF=-1753.474 9795\RMSD=9.633e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 15 hours 16 minutes 35.5 seconds. Elapsed time: 0 days 3 hours 49 minutes 24.3 seconds. File lengths (MBytes): RWF= 4559 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 04:36:18 2023.