Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_n-hexane_UV.com Output=isavuconazole_2113413_APFD_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-100900.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= 100902. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 28-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_APFD_n-hexane_UV.chk ---------------------------------------------------------------------- # APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-he xane) ---------------------------------------------------------------------- 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=-44/1,2,3,8; 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_APFD_n-hexane_UV -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.1909 5.32078 7.76773 F -0.08385 7.40859 1.30145 F 3.02384 10.13902 4.85557 O 2.70593 5.90244 5.08049 H 1.75301 5.7441 5.04766 N 4.79033 6.20917 1.51891 N 4.79007 8.2143 2.57061 N 4.68179 7.20634 3.46434 N 1.89136 7.70249 8.78632 N -0.11251 9.17804 15.96769 C 4.85579 7.56384 1.424 C 4.67088 6.02292 2.81836 C 4.42537 7.48315 4.8513 C 2.92541 7.29483 5.18093 C 2.06977 8.08961 4.13556 C 1.31379 7.38915 3.19195 C 0.63865 8.09448 2.20374 C 0.63888 9.49516 2.17703 C 1.42718 10.14533 3.09552 C 2.15302 9.47938 4.03961 C 2.57228 7.82142 6.51067 C 2.21027 7.0971 7.63576 C 1.75487 5.48095 9.39941 C 1.64697 6.82243 9.77188 C 1.27703 7.3064 11.1095 C 1.21524 6.44364 12.21262 C 0.8576 6.92103 13.46429 C 0.55768 8.28037 13.62949 C 0.62258 9.15316 12.53409 C 0.98069 8.66558 11.28699 C 0.18821 8.77632 14.91894 H 4.96224 8.08661 0.48365 H 4.57457 5.07972 3.33497 H 1.29545 6.30635 3.15961 H -0.02317 10.01061 1.48253 H 2.58522 8.89803 6.64021 H 1.57806 4.6053 10.00965 H 1.46062 5.39182 12.1047 H 0.81296 6.25191 14.31734 H 0.39064 10.20468 12.66884 H 1.03488 9.33006 10.43127 H 4.72954 8.50973 5.04491 H 5.00098 6.79968 5.48093 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190904 5.320775 7.767732 2 9 0 -0.083847 7.408585 1.301454 3 9 0 3.023838 10.139020 4.855565 4 8 0 2.705925 5.902438 5.080488 5 1 0 1.753005 5.744104 5.047657 6 7 0 4.790329 6.209167 1.518910 7 7 0 4.790072 8.214297 2.570607 8 7 0 4.681793 7.206345 3.464338 9 7 0 1.891363 7.702491 8.786325 10 7 0 -0.112506 9.178042 15.967688 11 6 0 4.855793 7.563844 1.423997 12 6 0 4.670876 6.022916 2.818363 13 6 0 4.425365 7.483154 4.851300 14 6 0 2.925405 7.294826 5.180926 15 6 0 2.069767 8.089613 4.135559 16 6 0 1.313788 7.389146 3.191950 17 6 0 0.638647 8.094484 2.203739 18 6 0 0.638877 9.495156 2.177027 19 6 0 1.427179 10.145330 3.095521 20 6 0 2.153024 9.479381 4.039608 21 6 0 2.572277 7.821418 6.510674 22 6 0 2.210269 7.097097 7.635761 23 6 0 1.754871 5.480948 9.399412 24 6 0 1.646972 6.822429 9.771882 25 6 0 1.277031 7.306404 11.109502 26 6 0 1.215236 6.443641 12.212623 27 6 0 0.857596 6.921031 13.464289 28 6 0 0.557676 8.280374 13.629492 29 6 0 0.622576 9.153159 12.534086 30 6 0 0.980690 8.665582 11.286989 31 6 0 0.188210 8.776321 14.918942 32 1 0 4.962242 8.086605 0.483649 33 1 0 4.574572 5.079715 3.334966 34 1 0 1.295447 6.306355 3.159611 35 1 0 -0.023169 10.010608 1.482530 36 1 0 2.585217 8.898027 6.640208 37 1 0 1.578059 4.605298 10.009649 38 1 0 1.460620 5.391818 12.104696 39 1 0 0.812957 6.251908 14.317336 40 1 0 0.390642 10.204678 12.668837 41 1 0 1.034884 9.330065 10.431274 42 1 0 4.729541 8.509731 5.044908 43 1 0 5.000984 6.799678 5.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165626 0.000000 3 F 5.691220 5.453869 0.000000 4 O 2.797295 4.932789 4.254443 0.000000 5 H 2.787431 4.492055 4.578996 0.966542 0.000000 6 N 6.825982 5.024289 5.449541 4.138074 4.679068 7 N 6.491398 5.100491 3.470616 3.998483 4.632646 8 N 5.317810 5.237394 3.644847 2.866386 3.636323 9 N 2.607648 7.746685 4.761307 4.199634 4.222803 10 N 9.350053 14.772617 11.586173 11.713422 11.598239 11 C 7.237124 4.943598 4.665110 4.555450 5.105846 12 C 5.580279 5.179622 4.879061 2.998793 3.682589 13 C 4.263130 5.739334 3.002985 2.346841 3.194426 14 C 3.335856 4.911094 2.864435 1.413154 1.948595 15 C 4.568787 3.624087 2.372494 2.466034 2.536469 16 C 5.097575 2.351114 3.640562 2.777575 2.518476 17 C 6.407884 1.344088 4.111137 4.165860 3.854082 18 C 7.147743 2.375445 3.643785 5.060671 4.853060 19 C 6.759376 3.604393 2.376366 4.855658 4.825742 20 C 5.585190 4.097472 1.363535 3.766119 3.889534 21 C 2.824687 5.861860 2.883500 2.397035 2.669618 22 C 1.781323 6.744141 4.200557 2.863967 2.956005 23 C 1.696514 8.524881 6.629816 4.442439 4.359705 24 C 2.562702 8.665302 6.088161 4.896626 4.846889 25 C 3.993158 9.902537 7.084263 6.353099 6.278001 26 C 4.687197 11.030519 8.429304 7.306326 7.219092 27 C 6.065418 12.208955 9.442361 8.645344 8.545561 28 C 6.766601 12.375463 9.301522 9.129897 9.028254 29 C 6.313870 11.389231 8.105410 8.394263 8.303382 30 C 5.003751 10.120484 6.907148 7.009426 6.932587 31 C 8.190933 13.688707 10.543685 10.554301 10.444386 32 H 8.269703 5.156698 5.204178 5.567089 6.051172 33 H 5.038789 5.591035 5.505776 2.686180 3.366892 34 H 4.796665 2.563223 4.533532 2.417099 2.022425 35 H 8.148645 2.609022 4.547319 6.104942 5.836778 36 H 3.771409 6.151799 2.217522 3.379475 3.629880 37 H 2.431806 9.298011 7.699152 5.220276 5.094001 38 H 4.398593 11.097872 8.805082 7.151994 7.071873 39 H 6.757445 13.097914 10.465312 9.435296 9.331051 40 H 7.149425 11.715830 8.245317 9.025123 8.935051 41 H 4.950277 9.396662 5.974854 6.570534 6.508314 42 H 4.901825 6.196344 2.366402 3.300646 4.063061 43 H 3.913205 6.610165 3.930826 2.496535 3.442576 6 7 8 9 10 6 N 0.000000 7 N 2.264203 0.000000 8 N 2.188797 1.351461 0.000000 9 N 7.965509 6.877471 6.029611 0.000000 10 N 15.544105 14.298456 13.535385 7.600310 0.000000 11 C 1.359575 1.319895 2.078719 7.937943 15.453433 12 C 1.318156 2.208561 1.348298 6.794353 14.343651 13 C 3.586233 2.422631 1.437373 4.685477 12.125964 14 C 4.250524 3.337091 2.457519 3.772842 11.363522 15 C 4.217154 3.140809 2.837848 4.670259 12.080822 16 C 4.034569 3.626499 3.383943 5.632833 12.978981 17 C 4.610843 4.169326 4.327231 6.712183 13.826953 18 C 5.335297 4.362101 4.820892 6.961694 13.814755 19 C 5.412011 3.913243 4.400701 6.210328 12.999960 20 C 4.899346 3.272984 3.448522 5.075148 12.145062 21 C 5.695333 4.538402 3.756133 2.378313 9.923890 22 C 6.697835 5.793039 4.849859 1.338656 8.896439 23 C 8.476239 7.957149 6.838784 2.308627 7.765169 24 C 8.852589 7.979645 7.010181 1.343711 6.858038 25 C 10.272616 9.277848 8.369644 2.435455 5.388489 26 C 11.277933 10.434709 9.440933 3.712327 4.831186 27 C 12.596238 11.653721 10.710038 4.854143 3.507450 28 C 12.995055 11.841304 11.022352 5.056574 2.592704 29 C 12.139660 10.840683 10.125594 4.214258 3.511494 30 C 10.768597 9.523149 8.776184 2.830228 4.833905 31 C 14.398980 13.189935 12.404236 6.454675 1.162617 32 H 2.150835 2.097937 3.120579 8.860715 16.330945 33 H 2.149482 3.233619 2.133258 6.617846 14.083702 34 H 3.862065 4.024869 3.517127 5.827883 13.201354 35 H 6.133681 5.251470 5.824785 7.895458 14.509340 36 H 6.190330 4.678731 4.164561 2.552755 9.713805 37 H 9.218662 8.870245 7.696733 3.344740 7.698456 38 H 11.127169 10.485728 9.398098 4.066489 5.633198 39 H 13.402277 12.556037 11.561419 5.818869 3.484595 40 H 12.634960 11.193340 10.588993 4.856645 3.491355 41 H 10.162362 8.782737 8.145448 2.467470 5.656102 42 H 4.210576 2.492611 2.049219 4.764986 11.966586 43 H 4.011318 3.242777 2.081802 4.627143 11.906994 11 12 13 14 15 11 C 0.000000 12 C 2.086363 0.000000 13 C 3.455168 2.515035 0.000000 14 C 4.232409 3.200957 1.547256 0.000000 15 C 3.923129 3.573795 2.535531 1.567353 0.000000 16 C 3.962572 3.643651 3.527633 2.561685 1.397339 17 C 4.321330 4.574716 4.660744 3.838275 2.404175 18 C 4.698872 5.359550 5.053452 4.369562 2.803363 19 C 4.605807 5.252874 4.377106 3.836531 2.391771 20 C 4.220860 4.447265 3.131661 2.582917 1.395562 21 C 5.581673 4.612146 2.510355 1.473169 2.442461 22 C 6.767766 5.515050 3.578954 2.564514 3.640912 23 C 8.806896 7.218519 5.641426 4.738769 5.883234 24 C 8.974041 7.624608 5.689302 4.788990 5.792465 25 C 10.328738 9.050332 7.007734 6.153477 7.062417 26 C 11.441283 10.018512 8.097814 7.286560 8.287244 27 C 12.703048 11.343873 9.339622 8.545739 9.479459 28 C 12.959990 11.785374 9.625551 8.829253 9.615486 29 C 11.995004 10.981003 8.733574 7.926247 8.588408 30 C 10.654054 9.608266 7.394729 6.553235 7.256775 31 C 14.330735 13.194679 10.999235 10.223308 10.967824 32 H 1.081141 3.129632 4.441707 5.180736 4.658634 33 H 3.146710 1.079714 2.845707 3.321752 3.996809 34 H 4.155683 3.404454 3.747406 2.778408 2.175329 35 H 5.458420 6.302396 6.125854 5.454145 3.887051 36 H 5.843322 5.217541 2.930563 2.194421 2.681882 37 H 9.654530 7.955486 6.557269 5.689066 6.847420 38 H 11.415876 9.845812 8.110188 7.328412 8.435420 39 H 13.575857 12.131049 10.206434 9.435258 10.422347 40 H 12.383780 11.525596 9.208668 8.423840 8.950407 41 H 9.942330 9.061682 6.785466 5.939901 6.499672 42 H 3.744548 3.338442 1.088057 2.179312 2.842149 43 H 4.130826 2.793132 1.093119 2.154809 3.473613 16 17 18 19 20 16 C 0.000000 17 C 1.389201 0.000000 18 C 2.433280 1.400927 0.000000 19 C 2.760200 2.371292 1.373964 0.000000 20 C 2.406642 2.753487 2.400437 1.364419 0.000000 21 C 3.575553 4.728972 5.031891 4.286617 3.005126 22 C 4.542733 5.742094 6.165852 5.524376 4.314032 23 C 6.509098 7.736552 8.337995 7.848750 6.698768 24 C 6.612691 7.740260 8.114280 7.460816 6.338332 25 C 7.918070 8.963326 9.218839 8.503290 7.447993 26 C 9.070625 10.160487 10.505100 9.842204 8.768885 27 C 10.293114 11.323644 11.579130 10.873448 9.851289 28 C 10.502775 11.427552 11.516998 10.733063 9.795337 29 C 9.532315 10.384465 10.362717 9.524615 8.637410 30 C 8.201823 9.107611 9.154039 8.336016 7.386553 31 C 11.862273 12.741436 12.770130 11.966725 11.077667 32 H 4.597016 4.653197 4.852116 4.853545 4.740926 33 H 3.998329 5.085274 6.027158 5.968574 5.071240 34 H 1.083429 2.131310 3.400736 3.841769 3.402635 35 H 3.403180 2.151668 1.089184 2.173338 3.399510 36 H 3.972875 4.910914 4.905587 3.932127 2.699608 37 H 7.368899 8.601694 9.281311 8.861145 7.728432 38 H 9.134983 10.296067 10.773637 10.186375 9.068254 39 H 11.194568 12.254171 12.567262 11.893912 10.855600 40 H 9.929290 10.678610 10.518703 9.629450 8.837174 41 H 7.500184 8.329225 8.265390 7.391334 6.490449 42 H 4.044321 4.998008 5.092086 4.169039 2.930749 43 H 4.379762 5.607716 6.099947 5.445699 4.167624 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 3.806673 2.435116 0.000000 24 C 3.534069 2.226153 1.396405 0.000000 25 C 4.805426 3.603001 2.546572 1.469801 0.000000 26 C 6.020968 4.729140 3.021943 2.507408 1.401804 27 C 7.218282 5.986022 4.404789 3.777129 2.422697 28 C 7.412613 6.328982 5.211875 4.265363 2.795789 29 C 6.469649 5.544524 4.959174 3.756522 2.422448 30 C 5.104796 4.159745 3.782089 2.477235 1.402385 31 C 8.791734 7.742948 6.616579 5.695429 4.225875 32 H 6.489013 7.726913 9.826877 9.942858 11.273786 33 H 4.648789 5.306279 6.699941 7.282979 8.733575 34 H 3.892985 4.636603 6.310902 6.641689 8.012565 35 H 6.067217 7.165127 9.292807 9.036991 10.083741 36 H 1.084451 2.091665 4.469800 3.872440 4.921301 37 H 4.855381 3.499156 1.081857 2.230908 2.931939 38 H 6.199340 4.841625 2.722699 2.742881 2.165584 39 H 8.154909 6.878246 5.066316 4.656418 3.408449 40 H 6.954310 6.188696 5.904565 4.627129 3.408402 41 H 4.473332 3.765975 4.049546 2.664149 2.147983 42 H 2.697412 3.880050 6.081438 5.890119 7.081463 43 H 2.828948 3.538340 5.256501 5.446301 6.767971 26 27 28 29 30 26 C 0.000000 27 C 1.386534 0.000000 28 C 2.411118 1.401805 0.000000 29 C 2.792145 2.429590 1.402098 0.000000 30 C 2.418436 2.792713 2.411358 1.386084 0.000000 31 C 3.717572 2.450754 1.430087 2.453206 3.719055 32 H 12.422086 13.663956 13.865458 12.852364 11.528232 33 H 9.589485 10.945754 11.504648 10.809025 9.434463 34 H 9.054408 10.332276 10.679863 9.820276 8.468725 35 H 11.375051 12.404990 12.283313 11.103562 9.947072 36 H 6.241207 7.311721 7.303596 6.217302 4.921495 37 H 2.892100 4.220927 5.258386 5.288551 4.298180 38 H 1.085446 2.133219 3.388815 3.877419 3.408300 39 H 2.151373 1.085084 2.157075 3.410789 3.877752 40 H 3.877304 3.410737 2.157245 1.085193 2.150925 41 H 3.396642 3.877377 3.399732 2.150142 1.084769 42 H 8.245921 9.402229 9.547363 8.565568 7.282977 43 H 7.731388 8.995356 9.398645 8.628809 7.304430 31 32 33 34 35 31 C 0.000000 32 H 15.219881 0.000000 33 H 12.926468 4.161933 0.000000 34 H 12.066838 4.876007 3.505432 0.000000 35 H 13.494640 5.436347 6.991741 4.274674 0.000000 36 H 8.619622 6.649201 5.427860 4.527121 5.885844 37 H 6.590165 10.691907 7.331818 7.063744 10.222185 38 H 4.581907 12.432697 9.311405 8.993231 11.677554 39 H 2.669251 14.558625 11.667743 11.168285 13.399969 40 H 2.672855 13.185771 11.440789 10.317023 11.195641 41 H 4.600288 10.766874 8.997358 7.879581 9.036738 42 H 10.871582 4.586749 3.835743 4.494687 6.126289 43 H 10.777105 5.160474 2.783030 4.400328 7.179093 36 37 38 39 40 36 H 0.000000 37 H 5.549326 0.000000 38 H 6.589298 2.240899 0.000000 39 H 8.311507 4.674706 2.460691 0.000000 40 H 6.547355 6.311442 4.962533 4.303521 0.000000 41 H 4.118540 4.774540 4.300161 4.962437 2.487305 42 H 2.700719 7.058689 8.381398 10.315780 8.934382 43 H 3.403370 6.086134 7.641370 9.793963 9.193220 41 42 43 41 H 0.000000 42 H 6.583037 0.000000 43 H 6.829255 1.785519 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): 0.3410381 0.0578757 0.0550334 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 2816.7159358193 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2816.6709695640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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= 1.04D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.57D-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= 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2670 1729. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2312 24. Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Error on total polarization charges = 0.01050 SCF Done: E(RAPFD) = -1753.96572436 A.U. after 21 cycles NFock= 21 Conv=0.39D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -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 0.15810102D+03 **** Warning!!: The smallest alpha delta epsilon is 0.35766984D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2670 1729. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2312 24. 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 3 was old state 4 New state 4 was old state 6 New state 6 was old state 3 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 116 NMult 100 NNew 16 *********************************************************************** 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 -0.2797 1.3814 -2.6271 8.8880 0.2331 2 0.1059 -0.3770 1.0665 1.2907 0.0442 3 -0.2128 0.2575 -0.9026 0.9263 0.0454 4 0.4369 0.1019 -1.4220 2.2235 0.1292 5 -0.2034 0.1573 0.4580 0.2758 0.0173 6 0.0372 0.4104 0.0600 0.1734 0.0114 7 0.0736 -0.0727 -0.0275 0.0115 0.0008 8 0.1298 0.0349 -0.4892 0.2574 0.0193 9 -0.2593 -0.0602 0.6362 0.4757 0.0370 10 0.1723 0.0072 -0.2789 0.1075 0.0086 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0110 -0.0546 0.1036 0.0138 0.2343 2 -0.0057 0.0195 -0.0545 0.0034 0.0438 3 0.0154 -0.0189 0.0664 0.0050 0.0453 4 -0.0383 -0.0090 0.1238 0.0169 0.1291 5 0.0189 -0.0148 -0.0427 0.0024 0.0171 6 -0.0036 -0.0408 -0.0061 0.0017 0.0116 7 -0.0077 0.0079 0.0030 0.0001 0.0008 8 -0.0145 -0.0041 0.0550 0.0033 0.0193 9 0.0304 0.0070 -0.0745 0.0065 0.0372 10 -0.0217 -0.0008 0.0333 0.0016 0.0088 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 2.0427 -0.5716 -0.4009 2 -0.8274 0.1819 0.2316 3 1.3897 -0.2480 -0.2445 4 1.7020 -1.1118 0.4270 5 -0.0090 0.3975 -0.2755 6 0.7435 -0.0319 -0.0518 7 0.0259 -0.1227 0.2021 8 0.9019 -0.3801 0.1091 9 -1.2153 0.6330 -0.2417 10 0.3999 -0.4917 0.8618 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0840 -1.7480 2.5547 -0.0046 0.3424 1.0570 2 -0.0430 0.5710 -1.3041 0.0044 -0.1684 -0.6179 3 0.1150 -0.5244 1.7011 0.1955 0.2359 0.7759 4 -0.3977 -0.1782 3.7015 -0.5750 -0.0589 1.6782 5 0.0699 -0.4520 -2.1652 0.2735 0.2904 -0.9184 6 -0.0680 -0.9450 -0.5155 -0.2040 0.0476 -0.8142 7 -0.0739 0.2360 0.0068 -0.0708 -0.0013 0.0803 8 -0.1456 -0.1149 1.8599 -0.2033 -0.0196 0.6864 9 0.4224 0.1766 -1.5181 0.4069 -0.1501 -0.9108 10 -0.2418 -0.0060 0.7276 -0.3366 -0.0582 0.3800 <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 71.2659 -62.3604 209.9902 72.9652 87.25 2 -41.4490 -28.4709 10.0215 -19.9661 94.89 3 28.3332 19.4856 46.4370 31.4186 84.45 4 -35.9628 -21.2366 38.9783 -6.0737 90.48 5 -5.6616 22.4627 26.2563 14.3525 76.06 6 17.1924 -2.4069 -22.5215 -2.5787 92.00 7 -1.8282 0.0299 -1.8250 -1.2077 101.74 8 -11.7127 -18.4227 -4.7373 -11.6242 95.66 9 -20.6280 -49.5522 -17.8042 -29.3281 97.43 10 52.5100 67.6912 0.0371 40.0794 61.29 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) 1 404.0403 558.4105 -744.8052 72.5485 2 61.9675 48.5004 -174.6374 -21.3898 3 209.1248 45.1685 -156.0333 32.7533 4 -525.8893 80.1073 429.4123 -5.4565 5 -1.2887 -44.2084 89.2086 14.5705 6 -19.5606 9.2591 2.2003 -2.7004 7 -1.3470 -6.3046 3.9270 -1.2416 8 -82.7767 9.3826 37.7449 -11.8831 9 -222.8713 26.9349 108.7564 -29.0600 10 -48.7302 2.5027 169.9716 41.2480 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0031 -0.0755 -0.2720 0.3506 0.2337 2 -0.0006 -0.0073 -0.0581 0.0660 0.0440 3 -0.0033 -0.0049 -0.0599 0.0680 0.0454 4 -0.0167 -0.0009 -0.1761 0.1937 0.1292 5 -0.0038 -0.0023 -0.0196 0.0257 0.0172 6 -0.0001 -0.0167 -0.0004 0.0173 0.0115 7 -0.0006 -0.0006 -0.0001 0.0012 0.0008 8 -0.0019 -0.0001 -0.0269 0.0290 0.0193 9 -0.0079 -0.0004 -0.0474 0.0557 0.0371 10 -0.0037 -0.0000 -0.0093 0.0130 0.0087 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 1.0706 eV 1158.08 nm f=0.2331 =0.000 107 ->109 0.14903 108 ->109 0.81149 108 <-109 -0.43449 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.92638052 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 1.3990 eV 886.26 nm f=0.0442 =0.000 107 ->109 0.68838 108 ->109 -0.17140 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.0001 eV 619.89 nm f=0.0454 =0.000 104 ->109 0.16441 105 ->109 -0.47571 106 ->109 0.48899 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.3722 eV 522.67 nm f=0.1292 =0.000 104 ->109 0.22694 105 ->109 0.51007 106 ->109 0.41247 108 ->110 -0.12454 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.5528 eV 485.68 nm f=0.0173 =0.000 104 ->109 0.59802 106 ->109 -0.20905 108 ->110 0.30436 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.6893 eV 461.04 nm f=0.0114 =0.000 104 ->109 -0.24393 106 ->109 0.20048 108 ->110 0.62181 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.9375 eV 422.08 nm f=0.0008 =0.000 103 ->109 0.70592 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.0583 eV 405.40 nm f=0.0193 =0.000 102 ->109 0.69545 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.1784 eV 390.08 nm f=0.0370 =0.000 100 ->109 0.24313 101 ->109 0.65178 102 ->109 0.10503 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.2704 eV 379.11 nm f=0.0086 =0.000 100 ->109 0.65214 101 ->109 -0.25014 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02872 -24.74962 -24.74552 -19.22352 -14.45138 Alpha occ. eigenvalues -- -14.39658 -14.38297 -14.36769 -14.35166 -10.32431 Alpha occ. eigenvalues -- -10.31143 -10.29828 -10.29217 -10.29026 -10.28550 Alpha occ. eigenvalues -- -10.27109 -10.27068 -10.26997 -10.26992 -10.25817 Alpha occ. eigenvalues -- -10.25586 -10.25106 -10.24796 -10.24677 -10.24506 Alpha occ. eigenvalues -- -10.24393 -10.23758 -10.22501 -10.21887 -10.20629 Alpha occ. eigenvalues -- -8.06090 -6.00652 -6.00293 -6.00092 -1.26068 Alpha occ. eigenvalues -- -1.25245 -1.11931 -1.10684 -1.03267 -0.94681 Alpha occ. eigenvalues -- -0.94110 -0.92088 -0.90292 -0.87892 -0.86605 Alpha occ. eigenvalues -- -0.86533 -0.83804 -0.80671 -0.80404 -0.77790 Alpha occ. eigenvalues -- -0.77112 -0.74842 -0.70029 -0.69024 -0.66383 Alpha occ. eigenvalues -- -0.65949 -0.64606 -0.64011 -0.63033 -0.61812 Alpha occ. eigenvalues -- -0.60573 -0.59670 -0.57951 -0.57206 -0.56339 Alpha occ. eigenvalues -- -0.55341 -0.54446 -0.53112 -0.52582 -0.51997 Alpha occ. eigenvalues -- -0.50708 -0.49486 -0.49194 -0.48705 -0.48376 Alpha occ. eigenvalues -- -0.47809 -0.47035 -0.46686 -0.46056 -0.45898 Alpha occ. eigenvalues -- -0.45107 -0.44763 -0.44338 -0.43860 -0.43601 Alpha occ. eigenvalues -- -0.42861 -0.41341 -0.41123 -0.40260 -0.39694 Alpha occ. eigenvalues -- -0.39152 -0.38877 -0.38546 -0.37440 -0.36135 Alpha occ. eigenvalues -- -0.35304 -0.34871 -0.34523 -0.33703 -0.33214 Alpha occ. eigenvalues -- -0.31198 -0.30462 -0.30132 -0.28729 -0.28112 Alpha occ. eigenvalues -- -0.27836 -0.25703 -0.20742 Alpha virt. eigenvalues -- -0.17165 -0.09371 -0.05031 -0.03624 -0.02264 Alpha virt. eigenvalues -- -0.02073 -0.01578 -0.01048 -0.00671 -0.00272 Alpha virt. eigenvalues -- 0.00380 0.00514 0.01397 0.01465 0.01718 Alpha virt. eigenvalues -- 0.01916 0.02520 0.02662 0.03120 0.03424 Alpha virt. eigenvalues -- 0.03542 0.03897 0.04090 0.04506 0.04875 Alpha virt. eigenvalues -- 0.05093 0.05344 0.05598 0.06432 0.06676 Alpha virt. eigenvalues -- 0.06803 0.07085 0.07343 0.07697 0.08056 Alpha virt. eigenvalues -- 0.08131 0.08278 0.08686 0.08940 0.09052 Alpha virt. eigenvalues -- 0.09441 0.09704 0.09883 0.09961 0.10234 Alpha virt. eigenvalues -- 0.10621 0.10742 0.11007 0.11254 0.11445 Alpha virt. eigenvalues -- 0.11877 0.12273 0.12421 0.12547 0.12621 Alpha virt. eigenvalues -- 0.12852 0.12960 0.13095 0.13411 0.13554 Alpha virt. eigenvalues -- 0.13612 0.13734 0.13898 0.14246 0.14464 Alpha virt. eigenvalues -- 0.14707 0.14841 0.14919 0.15298 0.15401 Alpha virt. eigenvalues -- 0.15632 0.15828 0.16127 0.16310 0.16525 Alpha virt. eigenvalues -- 0.16842 0.17006 0.17265 0.17687 0.17906 Alpha virt. eigenvalues -- 0.18317 0.18535 0.18832 0.18873 0.19110 Alpha virt. eigenvalues -- 0.19143 0.19580 0.19679 0.20054 0.20267 Alpha virt. eigenvalues -- 0.20371 0.20601 0.21002 0.21317 0.21529 Alpha virt. eigenvalues -- 0.21806 0.22153 0.22391 0.22501 0.22735 Alpha virt. eigenvalues -- 0.23221 0.23358 0.23535 0.23787 0.24063 Alpha virt. eigenvalues -- 0.24200 0.24413 0.24517 0.24988 0.25154 Alpha virt. eigenvalues -- 0.25342 0.25576 0.25686 0.25805 0.26185 Alpha virt. eigenvalues -- 0.26354 0.26701 0.26826 0.26978 0.27334 Alpha virt. eigenvalues -- 0.27577 0.27607 0.27707 0.28089 0.28188 Alpha virt. eigenvalues -- 0.28484 0.28608 0.29099 0.29344 0.29455 Alpha virt. eigenvalues -- 0.29661 0.29777 0.29904 0.30341 0.30482 Alpha virt. eigenvalues -- 0.30678 0.31198 0.31378 0.31518 0.31917 Alpha virt. eigenvalues -- 0.32126 0.32293 0.32536 0.33119 0.33303 Alpha virt. eigenvalues -- 0.33839 0.33986 0.34403 0.34562 0.34968 Alpha virt. eigenvalues -- 0.35296 0.35739 0.36015 0.36376 0.36458 Alpha virt. eigenvalues -- 0.36788 0.37009 0.37153 0.37849 0.38181 Alpha virt. eigenvalues -- 0.38255 0.38494 0.38820 0.39081 0.39868 Alpha virt. eigenvalues -- 0.40286 0.40421 0.40807 0.40895 0.41606 Alpha virt. eigenvalues -- 0.41922 0.42177 0.42595 0.42702 0.43186 Alpha virt. eigenvalues -- 0.43462 0.43795 0.44163 0.44543 0.44760 Alpha virt. eigenvalues -- 0.44822 0.45557 0.45883 0.46234 0.46437 Alpha virt. eigenvalues -- 0.46870 0.47367 0.47545 0.48051 0.48361 Alpha virt. eigenvalues -- 0.48455 0.48983 0.49231 0.49830 0.50098 Alpha virt. eigenvalues -- 0.50221 0.50910 0.51441 0.51648 0.51869 Alpha virt. eigenvalues -- 0.52525 0.52644 0.52957 0.53445 0.53499 Alpha virt. eigenvalues -- 0.54291 0.54447 0.54793 0.55139 0.55961 Alpha virt. eigenvalues -- 0.56323 0.56859 0.57412 0.57466 0.57589 Alpha virt. eigenvalues -- 0.57852 0.58587 0.58803 0.59026 0.59321 Alpha virt. eigenvalues -- 0.59771 0.60287 0.60337 0.60405 0.61038 Alpha virt. eigenvalues -- 0.61485 0.61786 0.62034 0.62376 0.62738 Alpha virt. eigenvalues -- 0.62951 0.63948 0.63992 0.64344 0.64804 Alpha virt. eigenvalues -- 0.64913 0.65117 0.65653 0.66245 0.66604 Alpha virt. eigenvalues -- 0.66771 0.67477 0.67660 0.67877 0.68113 Alpha virt. eigenvalues -- 0.68212 0.68844 0.69003 0.69409 0.69682 Alpha virt. eigenvalues -- 0.70212 0.70374 0.71017 0.71375 0.71863 Alpha virt. eigenvalues -- 0.71929 0.72335 0.72638 0.73187 0.73583 Alpha virt. eigenvalues -- 0.73765 0.73893 0.74424 0.74588 0.74863 Alpha virt. eigenvalues -- 0.75056 0.75390 0.75608 0.75913 0.76269 Alpha virt. eigenvalues -- 0.76590 0.76985 0.77503 0.77697 0.77845 Alpha virt. eigenvalues -- 0.78493 0.78603 0.78829 0.79428 0.79879 Alpha virt. eigenvalues -- 0.80112 0.80309 0.80664 0.81481 0.81680 Alpha virt. eigenvalues -- 0.82219 0.82388 0.82799 0.83197 0.83595 Alpha virt. eigenvalues -- 0.83941 0.84515 0.85197 0.85429 0.85747 Alpha virt. eigenvalues -- 0.86148 0.86449 0.87005 0.87098 0.87590 Alpha virt. eigenvalues -- 0.87857 0.88336 0.88581 0.88954 0.89014 Alpha virt. eigenvalues -- 0.89502 0.89688 0.90190 0.90340 0.90705 Alpha virt. eigenvalues -- 0.90882 0.91114 0.91464 0.92034 0.92294 Alpha virt. eigenvalues -- 0.92797 0.93586 0.93813 0.94034 0.94447 Alpha virt. eigenvalues -- 0.94693 0.95307 0.95496 0.95693 0.95731 Alpha virt. eigenvalues -- 0.96141 0.96835 0.97087 0.97353 0.97748 Alpha virt. eigenvalues -- 0.98352 0.98737 0.99792 1.00128 1.00341 Alpha virt. eigenvalues -- 1.00586 1.01271 1.01602 1.01732 1.02347 Alpha virt. eigenvalues -- 1.02561 1.03363 1.04168 1.04542 1.04837 Alpha virt. eigenvalues -- 1.05478 1.06042 1.06404 1.06786 1.07517 Alpha virt. eigenvalues -- 1.08330 1.08779 1.09232 1.09601 1.09703 Alpha virt. eigenvalues -- 1.10439 1.10944 1.11523 1.11804 1.12654 Alpha virt. eigenvalues -- 1.13164 1.13578 1.14098 1.14649 1.15026 Alpha virt. eigenvalues -- 1.16366 1.16926 1.17269 1.17778 1.18207 Alpha virt. eigenvalues -- 1.18357 1.19033 1.19507 1.20402 1.21175 Alpha virt. eigenvalues -- 1.21537 1.22182 1.22393 1.22698 1.23441 Alpha virt. eigenvalues -- 1.23758 1.24448 1.25226 1.25480 1.26648 Alpha virt. eigenvalues -- 1.27265 1.27959 1.28344 1.28686 1.29098 Alpha virt. eigenvalues -- 1.29800 1.30621 1.31072 1.31655 1.32303 Alpha virt. eigenvalues -- 1.32775 1.33177 1.33684 1.34134 1.35170 Alpha virt. eigenvalues -- 1.36075 1.36363 1.37824 1.39301 1.39675 Alpha virt. eigenvalues -- 1.40317 1.40557 1.41141 1.41506 1.42238 Alpha virt. eigenvalues -- 1.42579 1.43386 1.44254 1.44415 1.44570 Alpha virt. eigenvalues -- 1.45066 1.45690 1.46053 1.46710 1.47139 Alpha virt. eigenvalues -- 1.47469 1.48875 1.49275 1.50313 1.50953 Alpha virt. eigenvalues -- 1.51515 1.51723 1.52563 1.53254 1.54412 Alpha virt. eigenvalues -- 1.55064 1.55152 1.55542 1.56286 1.56624 Alpha virt. eigenvalues -- 1.57362 1.58409 1.59382 1.60217 1.61350 Alpha virt. eigenvalues -- 1.61707 1.62615 1.63308 1.64063 1.66075 Alpha virt. eigenvalues -- 1.66247 1.67291 1.67902 1.68755 1.69315 Alpha virt. eigenvalues -- 1.70052 1.70474 1.71894 1.72453 1.73440 Alpha virt. eigenvalues -- 1.74138 1.74529 1.75495 1.76443 1.76706 Alpha virt. eigenvalues -- 1.77930 1.78824 1.79151 1.79766 1.80575 Alpha virt. eigenvalues -- 1.81140 1.81924 1.83688 1.84180 1.85354 Alpha virt. eigenvalues -- 1.86377 1.86970 1.87525 1.88284 1.88834 Alpha virt. eigenvalues -- 1.90263 1.92879 1.95172 1.95640 1.96049 Alpha virt. eigenvalues -- 1.97160 1.97604 1.97695 1.99404 2.00279 Alpha virt. eigenvalues -- 2.01941 2.02957 2.03770 2.04531 2.05038 Alpha virt. eigenvalues -- 2.05333 2.06069 2.06806 2.07052 2.07392 Alpha virt. eigenvalues -- 2.08823 2.09819 2.11172 2.12304 2.12844 Alpha virt. eigenvalues -- 2.13876 2.14556 2.14806 2.15649 2.16755 Alpha virt. eigenvalues -- 2.18654 2.20170 2.22302 2.23785 2.24562 Alpha virt. eigenvalues -- 2.25462 2.26486 2.28936 2.29823 2.30209 Alpha virt. eigenvalues -- 2.30476 2.32670 2.33052 2.35966 2.37016 Alpha virt. eigenvalues -- 2.38132 2.39728 2.41161 2.42668 2.43329 Alpha virt. eigenvalues -- 2.44259 2.46190 2.46917 2.47249 2.50511 Alpha virt. eigenvalues -- 2.51180 2.52492 2.53573 2.54609 2.54872 Alpha virt. eigenvalues -- 2.56183 2.57648 2.59333 2.60286 2.62690 Alpha virt. eigenvalues -- 2.65002 2.65218 2.66488 2.68146 2.69978 Alpha virt. eigenvalues -- 2.70073 2.72525 2.73335 2.76592 2.77016 Alpha virt. eigenvalues -- 2.78807 2.80331 2.81958 2.82838 2.82886 Alpha virt. eigenvalues -- 2.83672 2.85739 2.87430 2.88284 2.88875 Alpha virt. eigenvalues -- 2.89806 2.90037 2.91204 2.91437 2.92008 Alpha virt. eigenvalues -- 2.93771 2.94153 2.94605 2.95187 2.95818 Alpha virt. eigenvalues -- 2.97492 2.98521 2.99424 2.99910 3.01388 Alpha virt. eigenvalues -- 3.03066 3.03653 3.04939 3.05991 3.07075 Alpha virt. eigenvalues -- 3.07563 3.08469 3.09093 3.12531 3.13207 Alpha virt. eigenvalues -- 3.14257 3.14679 3.14750 3.15191 3.15559 Alpha virt. eigenvalues -- 3.16782 3.17371 3.17715 3.20867 3.21353 Alpha virt. eigenvalues -- 3.22421 3.23235 3.23581 3.24874 3.25590 Alpha virt. eigenvalues -- 3.25914 3.27354 3.28320 3.28671 3.29604 Alpha virt. eigenvalues -- 3.29865 3.31852 3.32603 3.32938 3.33638 Alpha virt. eigenvalues -- 3.34281 3.35653 3.35948 3.36681 3.38265 Alpha virt. eigenvalues -- 3.39219 3.39727 3.40036 3.40737 3.41038 Alpha virt. eigenvalues -- 3.41185 3.42643 3.43185 3.43201 3.43866 Alpha virt. eigenvalues -- 3.44269 3.44486 3.44983 3.45764 3.46339 Alpha virt. eigenvalues -- 3.47139 3.47655 3.47916 3.48547 3.48813 Alpha virt. eigenvalues -- 3.49591 3.50607 3.51815 3.52846 3.53232 Alpha virt. eigenvalues -- 3.54112 3.54699 3.55191 3.55678 3.56065 Alpha virt. eigenvalues -- 3.56486 3.57395 3.57699 3.58928 3.59431 Alpha virt. eigenvalues -- 3.59514 3.59810 3.60111 3.60485 3.61839 Alpha virt. eigenvalues -- 3.62236 3.62899 3.63741 3.64523 3.64949 Alpha virt. eigenvalues -- 3.65221 3.65399 3.66389 3.66579 3.67040 Alpha virt. eigenvalues -- 3.67799 3.68836 3.69427 3.70547 3.71671 Alpha virt. eigenvalues -- 3.72343 3.72408 3.72919 3.73992 3.75303 Alpha virt. eigenvalues -- 3.75871 3.76462 3.77009 3.77890 3.78806 Alpha virt. eigenvalues -- 3.79396 3.82227 3.82615 3.83131 3.84219 Alpha virt. eigenvalues -- 3.85003 3.86204 3.86658 3.87114 3.88418 Alpha virt. eigenvalues -- 3.88625 3.90229 3.90772 3.91503 3.91985 Alpha virt. eigenvalues -- 3.93518 3.94565 3.96680 3.98978 3.99393 Alpha virt. eigenvalues -- 3.99852 4.00698 4.01427 4.02158 4.02491 Alpha virt. eigenvalues -- 4.03284 4.03692 4.05313 4.06719 4.06766 Alpha virt. eigenvalues -- 4.07638 4.08005 4.08534 4.10586 4.11465 Alpha virt. eigenvalues -- 4.12601 4.13839 4.14131 4.15904 4.17512 Alpha virt. eigenvalues -- 4.17938 4.20057 4.21352 4.24113 4.26402 Alpha virt. eigenvalues -- 4.30981 4.32220 4.40349 4.41531 4.47209 Alpha virt. eigenvalues -- 4.49771 4.52243 4.53119 4.56084 4.64088 Alpha virt. eigenvalues -- 4.65206 4.66970 4.67426 4.75911 4.77751 Alpha virt. eigenvalues -- 4.79535 4.80662 4.82153 4.82836 4.86588 Alpha virt. eigenvalues -- 4.87133 4.97742 4.99422 4.99912 5.01545 Alpha virt. eigenvalues -- 5.04347 5.04927 5.07900 5.09462 5.11637 Alpha virt. eigenvalues -- 5.12616 5.14021 5.16356 5.17341 5.19633 Alpha virt. eigenvalues -- 5.19684 5.23746 5.28159 5.29049 5.29480 Alpha virt. eigenvalues -- 5.32380 5.35285 5.39232 5.43165 5.49384 Alpha virt. eigenvalues -- 5.55195 5.56105 5.60543 5.62972 5.66108 Alpha virt. eigenvalues -- 5.76057 5.80998 5.89716 5.94997 6.39978 Alpha virt. eigenvalues -- 6.49145 6.53341 6.63093 6.80778 6.85146 Alpha virt. eigenvalues -- 6.95535 7.02446 7.14295 7.20559 7.42785 Alpha virt. eigenvalues -- 8.19328 8.25592 8.26816 8.28442 8.33181 Alpha virt. eigenvalues -- 8.34211 8.35146 8.35279 8.36596 8.39714 Alpha virt. eigenvalues -- 8.40720 8.43062 8.43204 8.45334 8.49101 Alpha virt. eigenvalues -- 8.51100 8.51930 8.52951 8.55002 8.55907 Alpha virt. eigenvalues -- 8.56621 8.57205 8.59162 8.65926 8.66883 Alpha virt. eigenvalues -- 8.69540 8.69801 8.71612 8.75113 8.75864 Alpha virt. eigenvalues -- 8.76946 8.77150 8.77656 8.79060 8.81425 Alpha virt. eigenvalues -- 8.85815 8.87224 8.88808 8.95049 8.98080 Alpha virt. eigenvalues -- 9.10524 9.16958 9.21220 9.22994 9.28166 Alpha virt. eigenvalues -- 9.30681 9.52444 9.59568 9.77087 9.79744 Alpha virt. eigenvalues -- 17.34540 17.75286 17.85980 23.75788 23.76723 Alpha virt. eigenvalues -- 23.89006 23.97435 24.01125 24.03554 24.09096 Alpha virt. eigenvalues -- 24.10370 24.11070 24.11993 24.13447 24.14864 Alpha virt. eigenvalues -- 24.16560 24.18283 24.22657 24.22940 24.24868 Alpha virt. eigenvalues -- 24.25685 24.28069 24.31376 24.32222 35.70120 Alpha virt. eigenvalues -- 35.70443 35.79210 35.82278 35.95000 50.17885 Alpha virt. eigenvalues -- 66.97287 67.00822 189.53643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.862270 0.000082 -0.001798 -0.064397 -0.021161 0.001068 2 F 0.000082 9.303059 0.000214 0.000902 0.000896 -0.000170 3 F -0.001798 0.000214 9.218154 -0.004172 -0.000161 0.000076 4 O -0.064397 0.000902 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-0.028047 0.099049 0.018835 21 C -0.176258 0.005940 0.042949 0.017903 -0.060977 0.014944 22 C -0.353929 0.001001 0.073116 -0.265425 0.097625 0.004303 23 C -3.022598 -0.000041 0.000509 0.093071 0.043233 -0.000319 24 C 2.316424 0.000016 -0.001930 -0.121801 0.082456 -0.000035 25 C 0.344786 -0.000000 -0.000464 -0.006361 0.003376 -0.000002 26 C -0.231485 -0.000000 0.000077 -0.001411 0.003197 -0.000005 27 C -0.092935 0.000000 0.000005 0.000055 -0.000291 -0.000000 28 C -0.018852 -0.000000 -0.000006 -0.000043 0.000331 0.000000 29 C 0.014605 0.000000 -0.000008 0.000167 0.000253 0.000000 30 C 0.282272 0.000000 0.000218 -0.001256 0.000448 0.000009 31 C -0.010313 -0.000000 -0.000000 0.000001 0.000030 -0.000000 32 H 0.000172 0.000457 0.000149 -0.000268 -0.000337 -0.022439 33 H -0.002449 -0.000089 0.000196 -0.002123 -0.007277 -0.009454 34 H 0.030959 -0.028530 -0.002625 0.003206 -0.033818 0.001324 35 H -0.000071 -0.008932 -0.002329 -0.000533 -0.000108 0.000376 36 H 0.067656 -0.000290 0.027325 0.016565 -0.001585 -0.000064 37 H -0.238489 -0.000000 -0.000011 0.002870 0.003092 0.000001 38 H 0.016792 -0.000000 0.000006 -0.000141 -0.000360 -0.000000 39 H -0.000409 0.000000 -0.000000 0.000002 0.000008 0.000000 40 H -0.000432 -0.000000 0.000001 0.000006 -0.000017 -0.000000 41 H 0.008222 0.000001 0.000080 -0.000404 0.000192 0.000002 42 H 0.013333 0.000190 -0.019523 0.017457 -0.002623 -0.001511 43 H -0.022407 -0.000148 0.004278 -0.005486 -0.007151 -0.000568 7 8 9 10 11 12 1 S -0.001621 0.024517 -0.059678 0.000033 0.001547 -0.005375 2 F -0.001605 0.001736 -0.000012 0.000000 -0.004769 -0.002261 3 F -0.007769 -0.009341 -0.003173 0.000000 -0.001578 0.001797 4 O 0.013060 0.033449 0.005831 0.000000 0.001316 -0.009662 5 H 0.007552 -0.052930 0.013270 -0.000000 -0.002577 0.032126 6 N -0.032947 0.093080 0.000008 -0.000000 0.225250 0.233440 7 N 7.143299 -0.026212 0.000729 -0.000000 0.259509 -0.059803 8 N -0.026212 6.932952 -0.002509 0.000000 -0.116600 0.291451 9 N 0.000729 -0.002509 7.325188 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0.137584 -0.482875 0.010069 -0.294313 25 C 7.291021 1.030522 -0.916023 -0.121190 -0.981768 0.660589 26 C 1.030522 8.677169 -0.324079 0.678905 -0.961144 -0.174527 27 C -0.916023 -0.324079 8.108619 -0.344322 -0.751472 -0.635961 28 C -0.121190 0.678905 -0.344322 9.332976 0.354793 0.172322 29 C -0.981768 -0.961144 -0.751472 0.354793 8.100354 -0.478875 30 C 0.660589 -0.174527 -0.635961 0.172322 -0.478875 7.273028 31 C -1.169558 -0.609547 0.666040 -5.136011 -0.034306 -0.125592 32 H 0.000006 0.000003 0.000000 -0.000000 -0.000001 -0.000005 33 H -0.000136 0.000026 0.000002 -0.000001 -0.000006 -0.000100 34 H -0.000207 -0.000624 -0.000065 0.000006 0.000041 0.000786 35 H -0.000003 -0.000004 -0.000000 0.000000 -0.000001 -0.000003 36 H 0.048396 0.017218 0.002170 0.001986 -0.023191 -0.008712 37 H -0.053356 -0.064053 -0.026997 0.001092 0.028035 -0.004713 38 H -0.111025 0.580661 0.058200 0.062043 -0.068151 0.005062 39 H 0.054428 -0.049998 0.384230 -0.081560 0.035139 -0.017645 40 H 0.025807 -0.012654 0.045429 -0.063448 0.398354 -0.066194 41 H -0.119543 -0.003686 -0.019258 0.026068 0.044960 0.440641 42 H -0.001618 -0.000197 -0.000202 0.000134 0.000627 0.002415 43 H -0.000565 0.001962 0.000624 -0.000223 -0.000576 -0.004564 31 32 33 34 35 36 1 S -0.010313 0.000172 -0.002449 0.030959 -0.000071 0.067656 2 F -0.000000 0.000457 -0.000089 -0.028530 -0.008932 -0.000290 3 F -0.000000 0.000149 0.000196 -0.002625 -0.002329 0.027325 4 O 0.000001 -0.000268 -0.002123 0.003206 -0.000533 0.016565 5 H 0.000030 -0.000337 -0.007277 -0.033818 -0.000108 -0.001585 6 N -0.000000 -0.022439 -0.009454 0.001324 0.000376 -0.000064 7 N 0.000000 -0.069950 -0.003582 -0.002067 0.001095 -0.010479 8 N -0.000000 0.036933 -0.050094 0.043099 -0.001630 -0.016829 9 N -0.004179 -0.000017 0.000009 -0.000794 0.000011 -0.066719 10 N -0.489764 0.000000 -0.000000 -0.000000 -0.000000 0.000001 11 C 0.000000 0.393825 -0.031463 -0.005319 -0.001291 0.000902 12 C 0.000000 -0.019308 0.410049 0.002036 0.000771 -0.004471 13 C 0.000050 0.043811 0.097823 -0.095868 -0.002672 0.221954 14 C -0.000766 -0.018427 -0.014359 -0.134186 0.006570 -0.316078 15 C -0.000115 0.005965 -0.034255 -0.073607 -0.021415 -0.149430 16 C 0.000042 -0.010236 0.010435 0.404901 -0.014165 -0.043163 17 C 0.000003 0.009049 0.023148 -0.080547 -0.124717 0.037337 18 C 0.000001 -0.005850 0.000383 -0.037370 0.409636 0.009781 19 C -0.000020 -0.001117 -0.009799 0.028480 -0.063691 0.052319 20 C -0.000006 -0.004710 -0.015728 0.120436 0.075040 0.062822 21 C -0.000411 0.000848 -0.010009 0.061526 0.000395 0.161396 22 C 0.004352 0.000171 0.000587 0.020256 0.000341 0.041284 23 C 0.023246 0.000030 0.000055 -0.009843 -0.000022 -0.054680 24 C 0.114247 0.000097 -0.001015 -0.001975 -0.000065 0.010291 25 C -1.169558 0.000006 -0.000136 -0.000207 -0.000003 0.048396 26 C -0.609547 0.000003 0.000026 -0.000624 -0.000004 0.017218 27 C 0.666040 0.000000 0.000002 -0.000065 -0.000000 0.002170 28 C -5.136011 -0.000000 -0.000001 0.000006 0.000000 0.001986 29 C -0.034306 -0.000001 -0.000006 0.000041 -0.000001 -0.023191 30 C -0.125592 -0.000005 -0.000100 0.000786 -0.000003 -0.008712 31 C 13.612531 -0.000000 0.000000 -0.000000 0.000000 -0.000005 32 H -0.000000 0.669332 0.003412 -0.000647 -0.000523 0.000761 33 H 0.000000 0.003412 0.660376 -0.001087 0.000053 0.000211 34 H -0.000000 -0.000647 -0.001087 0.796336 0.003788 -0.005955 35 H 0.000000 -0.000523 0.000053 0.003788 0.680128 -0.000351 36 H -0.000005 0.000761 0.000211 -0.005955 -0.000351 0.920004 37 H 0.004569 -0.000001 0.000105 -0.000110 -0.000001 -0.002966 38 H 0.007908 0.000000 0.000003 -0.000042 -0.000000 0.001328 39 H -0.039688 -0.000000 -0.000000 0.000001 0.000000 -0.000096 40 H -0.021440 0.000000 0.000000 -0.000003 -0.000000 0.000353 41 H 0.014446 -0.000002 -0.000028 0.000193 0.000006 -0.010197 42 H 0.000017 -0.002543 0.007627 0.006660 0.000124 -0.043550 43 H -0.000012 0.000747 -0.011276 -0.005830 -0.000011 0.002045 37 38 39 40 41 42 1 S -0.238489 0.016792 -0.000409 -0.000432 0.008222 0.013333 2 F -0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000190 3 F -0.000011 0.000006 -0.000000 0.000001 0.000080 -0.019523 4 O 0.002870 -0.000141 0.000002 0.000006 -0.000404 0.017457 5 H 0.003092 -0.000360 0.000008 -0.000017 0.000192 -0.002623 6 N 0.000001 -0.000000 0.000000 -0.000000 0.000002 -0.001511 7 N 0.000067 -0.000007 0.000000 -0.000000 0.000047 0.013649 8 N 0.000153 -0.000029 0.000000 -0.000001 0.000110 0.041804 9 N 0.012237 0.002685 -0.000140 0.001508 -0.027809 0.001646 10 N -0.000019 0.000118 -0.005102 -0.004858 -0.000202 -0.000000 11 C -0.000033 0.000002 -0.000000 -0.000000 0.000006 0.002367 12 C -0.000008 -0.000022 0.000000 0.000000 -0.000011 0.002941 13 C -0.004896 0.001995 -0.000056 0.000135 -0.005434 0.091099 14 C 0.034161 -0.013739 0.000590 0.001061 -0.013072 -0.138329 15 C 0.003573 -0.001948 0.000071 0.000296 -0.006098 -0.247086 16 C 0.003611 -0.000487 0.000012 0.000040 -0.000378 0.007874 17 C 0.000326 -0.000031 0.000001 0.000019 -0.000738 -0.001615 18 C 0.000106 -0.000001 -0.000000 -0.000020 0.000402 0.013340 19 C 0.000065 -0.000089 0.000004 -0.000079 0.002118 0.026438 20 C 0.000326 -0.000093 -0.000006 -0.000369 0.007617 0.115972 21 C 0.008554 -0.000386 0.000325 0.002178 -0.023835 0.194017 22 C 0.136360 -0.116295 0.009867 0.004281 0.041942 0.115230 23 C 0.661870 -0.092953 0.012059 0.003409 -0.012777 -0.005880 24 C -0.323720 0.016361 0.014734 0.003531 -0.005458 0.014621 25 C -0.053356 -0.111025 0.054428 0.025807 -0.119543 -0.001618 26 C -0.064053 0.580661 -0.049998 -0.012654 -0.003686 -0.000197 27 C -0.026997 0.058200 0.384230 0.045429 -0.019258 -0.000202 28 C 0.001092 0.062043 -0.081560 -0.063448 0.026068 0.000134 29 C 0.028035 -0.068151 0.035139 0.398354 0.044960 0.000627 30 C -0.004713 0.005062 -0.017645 -0.066194 0.440641 0.002415 31 C 0.004569 0.007908 -0.039688 -0.021440 0.014446 0.000017 32 H -0.000001 0.000000 -0.000000 0.000000 -0.000002 -0.002543 33 H 0.000105 0.000003 -0.000000 0.000000 -0.000028 0.007627 34 H -0.000110 -0.000042 0.000001 -0.000003 0.000193 0.006660 35 H -0.000001 -0.000000 0.000000 -0.000000 0.000006 0.000124 36 H -0.002966 0.001328 -0.000096 0.000353 -0.010197 -0.043550 37 H 0.850027 -0.050815 0.003165 -0.000190 -0.001365 0.000157 38 H -0.050815 0.746914 -0.023240 0.002052 -0.003849 -0.000050 39 H 0.003165 -0.023240 0.649057 -0.000807 0.002083 0.000001 40 H -0.000190 0.002052 -0.000807 0.642401 -0.020973 -0.000022 41 H -0.001365 -0.003849 0.002083 -0.020973 0.701929 0.000650 42 H 0.000157 -0.000050 0.000001 -0.000022 0.000650 0.776764 43 H -0.000020 0.000243 -0.000009 0.000026 -0.000666 -0.055182 43 1 S -0.022407 2 F -0.000148 3 F 0.004278 4 O -0.005486 5 H -0.007151 6 N -0.000568 7 N 0.015681 8 N -0.057746 9 N -0.004699 10 N 0.000000 11 C -0.015729 12 C 0.004653 13 C 0.524260 14 C 0.005552 15 C 0.012922 16 C -0.003604 17 C 0.008213 18 C -0.008049 19 C -0.000563 20 C -0.064088 21 C -0.001755 22 C -0.049479 23 C 0.024598 24 C -0.021157 25 C -0.000565 26 C 0.001962 27 C 0.000624 28 C -0.000223 29 C -0.000576 30 C -0.004564 31 C -0.000012 32 H 0.000747 33 H -0.011276 34 H -0.005830 35 H -0.000011 36 H 0.002045 37 H -0.000020 38 H 0.000243 39 H -0.000009 40 H 0.000026 41 H -0.000666 42 H -0.055182 43 H 0.658237 Mulliken charges: 1 1 S -0.674933 2 F -0.289977 3 F -0.276482 4 O -0.435476 5 H 0.293228 6 N -0.451223 7 N -0.307281 8 N 0.318790 9 N -0.172767 10 N -0.265903 11 C 0.284423 12 C 0.372087 13 C -0.190882 14 C 1.047405 15 C 1.486705 16 C -0.064478 17 C -0.363479 18 C 0.304333 19 C -0.303288 20 C -0.971495 21 C -0.400223 22 C 0.714011 23 C 0.861828 24 C -0.651817 25 C 0.738938 26 C -0.417923 27 C -0.429174 28 C 1.168050 29 C -0.388847 30 C -0.051433 31 C -0.805748 32 H -0.009388 33 H -0.010168 34 H -0.002915 35 H 0.064205 36 H 0.054706 37 H 0.017240 38 H -0.018620 39 H 0.052981 40 H 0.060619 41 H -0.015933 42 H 0.052777 43 H 0.077524 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.674933 2 F -0.289977 3 F -0.276482 4 O -0.142247 6 N -0.451223 7 N -0.307281 8 N 0.318790 9 N -0.172767 10 N -0.265903 11 C 0.275035 12 C 0.361920 13 C -0.060580 14 C 1.047405 15 C 1.486705 16 C -0.067393 17 C -0.363479 18 C 0.368538 19 C -0.303288 20 C -0.971495 21 C -0.345517 22 C 0.714011 23 C 0.879068 24 C -0.651817 25 C 0.738938 26 C -0.436543 27 C -0.376193 28 C 1.168050 29 C -0.328228 30 C -0.067365 31 C -0.805748 Electronic spatial extent (au): = 101917.5198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3316 Y= -7.7074 Z= 4.3698 Tot= 8.8662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.4937 YY= -293.9535 ZZ= -202.6351 XY= -9.1649 XZ= 33.5148 YZ= -41.6323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.5337 YY= -66.9261 ZZ= 24.3924 XY= -9.1649 XZ= 33.5148 YZ= -41.6323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1157.5436 YYY= -5438.2008 ZZZ= -5306.6401 XYY= -549.7518 XXY= -1420.7593 XXZ= -1186.1216 XZZ= 13.9767 YZZ= -2376.5389 YYZ= -2039.4234 XYZ= 158.2797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7571.3417 YYYY= -79184.1957 ZZZZ= -111362.1671 XXXY= -8489.3530 XXXZ= -5566.1381 YYYX= -10615.1662 YYYZ= -37875.2297 ZZZX= -1347.2443 ZZZY= -51878.9470 XXYY= -12632.5924 XXZZ= -12829.0311 YYZZ= -35927.5937 XXYZ= -9286.2323 YYXZ= -1325.8150 ZZXY= -419.0140 N-N= 2.816670969564D+03 E-N=-9.745374929803D+03 KE= 1.748033479911D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C21H 13F2N5O1S1\JACOL\28-Jun-2023\0\\# APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-hexane)\\isavuconazole_2113413_APFD_n-he xane_UV\\0,1\S,0,2.190904,5.320775,7.767732\F,0,-0.083847,7.408585,1.3 01454\F,0,3.023838,10.13902,4.855565\O,0,2.705925,5.902438,5.080488\H, 0,1.753005,5.744104,5.047657\N,0,4.790329,6.209167,1.51891\N,0,4.79007 2,8.214297,2.570607\N,0,4.681793,7.206345,3.464338\N,0,1.891363,7.7024 91,8.786325\N,0,-0.112506,9.178042,15.967688\C,0,4.855793,7.563844,1.4 23997\C,0,4.670876,6.022916,2.818363\C,0,4.425365,7.483154,4.8513\C,0, 2.925405,7.294826,5.180926\C,0,2.069767,8.089613,4.135559\C,0,1.313788 ,7.389146,3.19195\C,0,0.638647,8.094484,2.203739\C,0,0.638877,9.495156 ,2.177027\C,0,1.427179,10.14533,3.095521\C,0,2.153024,9.479381,4.03960 8\C,0,2.572277,7.821418,6.510674\C,0,2.210269,7.097097,7.635761\C,0,1. 754871,5.480948,9.399412\C,0,1.646972,6.822429,9.771882\C,0,1.277031,7 .306404,11.109502\C,0,1.215236,6.443641,12.212623\C,0,0.857596,6.92103 1,13.464289\C,0,0.557676,8.280374,13.629492\C,0,0.622576,9.153159,12.5 34086\C,0,0.98069,8.665582,11.286989\C,0,0.18821,8.776321,14.918942\H, 0,4.962242,8.086605,0.483649\H,0,4.574572,5.079715,3.334966\H,0,1.2954 47,6.306355,3.159611\H,0,-0.023169,10.010608,1.48253\H,0,2.585217,8.89 8027,6.640208\H,0,1.578059,4.605298,10.009649\H,0,1.46062,5.391818,12. 104696\H,0,0.812957,6.251908,14.317336\H,0,0.390642,10.204678,12.66883 7\H,0,1.034884,9.330065,10.431274\H,0,4.729541,8.509731,5.044908\H,0,5 .000984,6.799678,5.480929\\Version=ES64L-G16RevA.03\HF=-1753.9657244\R MSD=3.864e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 16 hours 4 minutes 13.9 seconds. Elapsed time: 0 days 4 hours 1 minutes 19.7 seconds. File lengths (MBytes): RWF= 4558 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 14:33:25 2023.