Entering Gaussian System, Link 0=g09 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_methanol_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_methanol_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-6333.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 6335. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 12-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_methanol_UV.chk ---------------------------------------------------------------------- # CAM-B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent =methanol) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=3,74=-40/1,2,8,3; 4//1; 5/5=2,38=5,53=3/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ---------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_methanol_UV ---------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74958 -1.73809 2.56477 F -3.54461 -1.10511 1.7392 F -7.01151 -1.09874 -1.40032 O -0.86588 0.26262 -1.27533 N -2.11936 2.04213 0.69986 N 1.54231 -1.02601 0.24034 N -1.82798 2.73348 -0.42679 N -3.4674 3.76335 0.71753 N 8.63512 0.98275 -1.64772 C -1.55584 -0.22086 -0.14583 C -0.89078 -1.57179 0.26015 C -1.4229 0.80401 1.00379 C -3.03475 -0.45952 -0.48019 C -0.8081 -2.53278 -0.92975 C 0.47562 -1.39629 0.87408 C -3.95908 -0.88749 0.46844 C -3.52087 -0.25908 -1.77102 C 2.6485 -0.98226 1.06514 C -5.29506 -1.11012 0.19477 C -4.85498 -0.46908 -2.09849 C -3.09884 2.67076 1.36369 C 2.40523 -1.33541 2.36124 C -5.7187 -0.89096 -1.10434 C 3.94504 -0.56845 0.49777 C -2.66416 3.75286 -0.3721 C 5.12481 -0.62479 1.24849 C 4.00551 -0.10673 -0.82117 C 6.33184 -0.22648 0.70259 C 5.20797 0.29321 -1.37817 C 6.37834 0.23578 -0.61659 C 7.62695 0.64889 -1.18724 H -1.53477 -2.01224 1.02485 H -0.36615 1.03107 1.15132 H -1.83922 0.41442 1.93093 H -0.15158 -2.12658 -1.69872 H -1.79637 -2.69868 -1.3626 H -0.41033 -3.49648 -0.60467 H -1.06089 1.21599 -1.35464 H -2.82256 0.06324 -2.53277 H -5.97551 -1.44161 0.96847 H -5.22414 -0.31147 -3.10447 H -3.50109 2.30607 2.29795 H 3.09148 -1.37605 3.19329 H -2.68954 4.51037 -1.14247 H 5.10779 -0.98894 2.26904 H 3.09354 -0.06472 -1.40292 H 7.24005 -0.27455 1.29192 H 5.24486 0.65116 -2.40055 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749582 -1.738094 2.564765 2 9 0 -3.544613 -1.105107 1.739204 3 9 0 -7.011508 -1.098744 -1.400320 4 8 0 -0.865882 0.262621 -1.275332 5 7 0 -2.119358 2.042126 0.699857 6 7 0 1.542307 -1.026014 0.240342 7 7 0 -1.827978 2.733484 -0.426789 8 7 0 -3.467396 3.763350 0.717528 9 7 0 8.635118 0.982754 -1.647715 10 6 0 -1.555835 -0.220857 -0.145829 11 6 0 -0.890782 -1.571788 0.260150 12 6 0 -1.422896 0.804007 1.003792 13 6 0 -3.034746 -0.459519 -0.480188 14 6 0 -0.808102 -2.532784 -0.929746 15 6 0 0.475620 -1.396287 0.874075 16 6 0 -3.959077 -0.887489 0.468437 17 6 0 -3.520867 -0.259083 -1.771017 18 6 0 2.648504 -0.982259 1.065142 19 6 0 -5.295057 -1.110119 0.194770 20 6 0 -4.854983 -0.469078 -2.098494 21 6 0 -3.098840 2.670762 1.363687 22 6 0 2.405232 -1.335407 2.361235 23 6 0 -5.718701 -0.890959 -1.104336 24 6 0 3.945035 -0.568445 0.497774 25 6 0 -2.664158 3.752856 -0.372097 26 6 0 5.124815 -0.624791 1.248486 27 6 0 4.005510 -0.106731 -0.821170 28 6 0 6.331839 -0.226477 0.702590 29 6 0 5.207969 0.293213 -1.378173 30 6 0 6.378341 0.235778 -0.616588 31 6 0 7.626945 0.648889 -1.187237 32 1 0 -1.534768 -2.012241 1.024850 33 1 0 -0.366153 1.031071 1.151316 34 1 0 -1.839218 0.414422 1.930930 35 1 0 -0.151582 -2.126577 -1.698723 36 1 0 -1.796365 -2.698680 -1.362595 37 1 0 -0.410334 -3.496477 -0.604669 38 1 0 -1.060885 1.215991 -1.354639 39 1 0 -2.822555 0.063241 -2.532766 40 1 0 -5.975513 -1.441608 0.968467 41 1 0 -5.224142 -0.311472 -3.104469 42 1 0 -3.501092 2.306073 2.297951 43 1 0 3.091476 -1.376045 3.193293 44 1 0 -2.689543 4.510368 -1.142465 45 1 0 5.107792 -0.988937 2.269036 46 1 0 3.093536 -0.064720 -1.402915 47 1 0 7.240049 -0.274554 1.291922 48 1 0 5.244862 0.651157 -2.400548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418409 0.000000 3 F 8.738718 4.677180 0.000000 4 O 4.621572 4.258369 6.295844 0.000000 5 N 5.098898 3.607862 6.181338 2.939254 0.000000 6 N 2.557032 5.303734 8.710041 3.123655 4.799211 7 N 5.965586 4.730026 6.519411 2.784029 1.353591 8 N 7.173637 4.975104 6.378555 4.795255 2.186351 9 N 9.345035 12.813127 15.786410 9.535526 11.058577 10 C 3.868369 2.879320 5.666463 1.409100 2.480692 11 C 2.833673 3.073794 6.359577 2.392359 3.842280 12 C 3.690335 2.947411 6.374386 2.407856 1.452713 13 C 5.022712 2.366949 4.131572 2.420271 2.913532 14 C 3.907623 4.080447 6.384368 2.817278 5.030388 15 C 1.746516 4.122561 7.830612 3.028457 4.311258 16 C 5.223944 1.354248 3.585278 3.732471 3.467098 17 C 6.262844 3.610813 3.609297 2.750786 3.655818 18 C 2.534968 6.230903 9.970351 4.402097 5.657990 19 C 6.522951 2.334386 2.343213 4.864484 4.502980 20 C 7.400509 4.104818 2.352557 4.138346 4.649791 21 C 5.974190 3.820591 6.095726 4.213035 1.339865 22 C 1.716030 5.986703 10.142993 5.145726 5.885560 23 C 7.484559 3.585838 1.342435 4.990976 4.981302 24 C 3.981388 7.610781 11.132377 5.194179 6.605511 25 C 7.101360 5.369599 6.595052 4.028817 2.091050 26 C 4.702627 8.696579 12.431055 6.560915 7.738959 27 C 4.972622 8.034714 11.076741 4.906439 6.666717 28 C 6.075712 9.969497 13.536173 7.480547 8.750388 29 C 6.288894 9.395799 12.298522 6.074799 7.814514 30 C 6.760185 10.286532 13.478993 7.274162 8.786741 31 C 8.189831 11.680936 14.743946 8.502063 10.024602 32 H 2.768528 2.317902 6.058928 3.303520 4.109168 33 H 3.303177 3.874465 7.430189 2.594006 2.073590 34 H 3.425924 2.292182 6.335573 3.354183 2.059961 35 H 4.374968 4.937145 6.942915 2.529378 5.196481 36 H 4.777942 3.900898 5.455175 3.105272 5.180084 37 H 3.805605 4.586512 7.068075 3.845534 5.941269 38 H 5.231265 4.596549 6.385139 0.976335 2.454347 39 H 6.479953 4.487330 4.492212 2.334408 3.854909 40 H 6.918307 2.572264 2.608063 5.835012 5.203699 41 H 8.358280 5.187663 2.592026 4.761277 5.445365 42 H 5.873219 3.456912 6.131314 4.887574 2.129028 43 H 2.451651 6.798931 11.101732 6.189872 6.712221 44 H 8.038309 6.369358 7.085761 4.624581 3.132328 45 H 4.432007 8.669390 12.663083 7.057884 7.992582 46 H 4.902732 7.417570 10.157811 3.974974 6.002892 47 H 6.774086 10.825840 14.527021 8.519711 9.660023 48 H 7.111287 9.873038 12.420999 6.225614 8.110428 6 7 8 9 10 6 N 0.000000 7 N 5.092908 0.000000 8 N 6.947146 2.248950 0.000000 9 N 7.609722 10.678581 12.641081 0.000000 10 C 3.224266 2.980123 4.502594 10.371107 0.000000 11 C 2.493629 4.459326 5.942376 10.045318 1.559528 12 C 3.567108 2.435885 3.608274 10.403177 1.545848 13 C 4.667922 3.413855 4.410707 11.816471 1.534905 14 C 3.027191 5.387642 7.030410 10.101925 2.553162 15 C 1.294813 4.904469 6.495671 8.865476 2.559033 16 C 5.507853 4.295865 4.683386 12.906962 2.568520 17 C 5.501771 3.691650 4.730294 12.219875 2.550304 18 C 1.380537 6.005955 7.748927 6.860060 4.441019 19 C 6.838033 5.213469 5.231092 14.206500 3.858572 20 C 6.834153 4.713148 5.269613 13.575487 3.841730 21 C 6.038899 2.196549 1.321780 12.231258 3.608457 22 C 2.310530 6.499925 7.949016 7.762540 4.818469 23 C 7.385705 5.360353 5.481802 14.485792 4.324029 24 C 2.459419 6.714554 8.588182 5.385742 5.549289 25 C 6.395860 1.319586 1.353730 11.703602 4.131582 26 C 3.743220 7.901005 9.662494 4.826428 6.836546 27 C 2.835359 6.500149 8.555083 4.827362 5.603362 28 C 4.877761 8.753255 10.580357 3.505890 7.933174 29 C 4.218652 7.507636 9.575791 3.506204 6.894344 30 C 5.070865 8.580107 10.543347 2.591185 7.961236 31 C 6.470402 9.711817 11.679572 1.157549 9.282480 32 H 3.325130 4.971432 6.098110 10.933397 2.140091 33 H 2.950202 2.743275 4.155867 9.426547 2.159919 34 H 4.045696 3.307116 3.916456 11.083385 2.190163 35 H 2.800084 5.296066 7.178031 9.320764 2.831108 36 H 4.063736 5.512272 6.991215 11.065717 2.770917 37 H 3.260374 6.391695 7.987423 10.147495 3.500342 38 H 3.787764 1.937040 4.071143 9.703235 1.941837 39 H 5.284754 3.543236 4.966995 11.528534 2.717123 40 H 7.564423 6.048155 5.783183 15.039697 4.718627 41 H 7.581765 5.289202 5.856449 13.995579 4.713623 42 H 6.385329 3.225864 2.150007 12.829928 4.017644 43 H 3.352964 7.361674 8.692617 7.728600 5.837953 44 H 7.104381 2.100429 2.150038 11.872122 4.966192 45 H 4.102397 8.320384 9.925989 5.627658 7.129197 46 H 2.455747 5.744917 7.886458 5.645021 4.818848 47 H 5.842497 9.707285 11.457922 3.488339 8.912777 48 H 4.847279 7.632619 9.762765 3.488632 7.217593 11 12 13 14 15 11 C 0.000000 12 C 2.545693 0.000000 13 C 2.526227 2.529181 0.000000 14 C 1.531732 3.905216 3.075463 0.000000 15 C 1.508230 2.909035 3.877400 2.488642 0.000000 16 C 3.150569 3.095154 1.391918 3.819758 4.482182 17 C 3.572979 3.637473 1.393818 3.638207 4.925612 18 C 3.677241 4.446438 5.912752 4.281569 2.220214 19 C 4.428888 4.394545 2.447009 4.839553 5.817565 20 C 4.742790 4.798348 2.435625 4.690640 6.173428 21 C 4.908416 2.534381 3.633544 6.130596 5.436669 22 C 3.915883 4.590676 6.199534 4.752871 2.436956 23 C 5.063018 5.076520 2.789142 5.180739 6.522199 24 C 4.944521 5.563664 7.048803 5.337486 3.586609 25 C 5.647693 3.482745 4.230026 6.577628 6.158313 26 C 6.169361 6.706255 8.342306 6.601866 4.727621 27 C 5.223918 5.798924 7.057332 5.391510 4.122734 28 C 7.360154 7.828699 9.443844 7.678693 5.974376 29 C 6.584610 7.064208 8.325583 6.661866 5.506556 30 C 7.541625 7.987979 9.439717 7.707656 6.303001 31 C 8.920651 9.312588 10.742446 9.018834 7.718368 32 H 1.092466 2.818548 2.631733 2.149292 2.108030 33 H 2.800766 1.090884 3.464831 4.150566 2.584088 34 H 2.763343 1.088433 2.829585 4.234701 3.123153 35 H 2.165962 4.184274 3.546342 1.089655 2.746998 36 H 2.173308 4.243593 2.706672 1.091578 3.443956 37 H 2.164063 4.701765 4.015738 1.092062 2.717057 38 H 3.226173 2.421359 2.732787 3.781236 3.761916 39 H 3.769011 3.874922 2.128704 3.656096 4.961325 40 H 5.135479 5.076451 3.422165 5.612131 6.451983 41 H 5.629127 5.707151 3.420851 5.400468 7.035121 42 H 5.099427 2.872272 3.947662 6.409739 5.616861 43 H 4.949750 5.470475 7.201741 5.791736 3.495981 44 H 6.495806 4.466310 5.025689 7.293220 6.998090 45 H 6.352813 6.889512 8.610426 6.900252 4.854778 46 H 4.572945 5.190865 6.209922 4.640906 3.716347 47 H 8.298059 8.734582 10.428135 8.649170 6.869526 48 H 7.047477 7.488117 8.571656 6.995650 6.136844 16 17 18 19 20 16 C 0.000000 17 C 2.366871 0.000000 18 C 6.635146 6.828464 0.000000 19 C 1.381774 2.781426 7.992125 0.000000 20 C 2.750791 1.389678 8.159305 2.421499 0.000000 21 C 3.768638 4.311435 6.816572 4.526013 4.992928 22 C 6.654904 7.304288 1.365193 8.002423 8.564487 23 C 2.360064 2.382059 8.644368 1.383901 1.382875 24 C 7.910603 7.809149 1.474497 9.260914 9.175554 25 C 4.890410 4.334349 7.260258 5.558012 5.060127 26 C 9.121106 9.165095 2.508688 10.484255 10.527245 27 C 8.106005 7.587606 2.483181 9.409541 8.959419 28 C 10.314781 10.158524 3.777513 11.671479 11.534726 29 C 9.425431 8.755109 3.761313 10.712471 10.117458 30 C 10.454722 9.978573 4.268901 11.778708 11.352552 31 C 11.804136 11.199952 5.702520 13.114198 12.564982 32 H 2.729824 3.851626 4.308393 3.955077 4.812531 33 H 4.129927 4.489627 3.626166 5.458367 5.741194 34 H 2.885769 4.121403 4.779117 4.157078 5.109958 35 H 4.552905 3.852900 4.097425 5.574391 5.002909 36 H 3.363096 3.015352 5.347604 4.146053 3.855881 37 H 4.533426 4.638588 4.297214 5.494936 5.581358 38 H 4.018426 2.898400 4.944412 5.073428 4.217577 39 H 3.347057 1.082494 6.631025 3.863870 2.145395 40 H 2.150138 3.863732 8.636783 1.082364 3.407000 41 H 3.833777 2.163789 8.933877 3.395268 1.083099 42 H 3.708869 4.810085 7.081700 4.394548 5.372449 43 H 7.574551 8.343564 2.209144 8.910432 9.590193 44 H 5.774390 4.881991 7.971024 6.337726 5.513439 45 H 9.244488 9.555547 2.738157 10.608324 10.890476 46 H 7.342905 6.627488 2.670438 8.603136 7.989136 47 H 11.246077 11.188349 4.651297 12.610741 12.562745 48 H 9.762735 8.835318 4.628189 10.996711 10.166269 21 22 23 24 25 21 C 0.000000 22 C 6.880356 0.000000 23 C 5.063661 8.843416 0.000000 24 C 7.801182 2.536082 9.800947 0.000000 25 C 2.091129 7.685066 5.606374 7.944290 0.000000 26 C 8.860160 3.023130 11.099030 1.399509 9.080649 27 C 7.934725 3.768055 9.759891 1.398732 7.718973 28 C 9.887808 4.404438 12.203362 2.419861 9.895353 29 C 9.064966 4.948829 10.994061 2.420048 8.657465 30 C 9.983366 5.207845 12.159188 2.794558 9.705483 31 C 11.208820 6.617807 13.434443 4.228194 10.779882 32 H 4.948904 4.215167 4.826593 5.691274 6.038487 33 H 3.193942 3.839882 6.118164 4.644557 3.874239 34 H 2.645653 4.611119 5.095807 6.039664 4.138792 35 H 6.409302 4.862767 5.733486 4.902514 6.529985 36 H 6.161166 5.777442 4.326577 6.400199 6.584563 37 H 7.009802 4.625389 5.934404 5.362648 7.595172 38 H 3.695797 5.686064 5.118314 5.628044 3.157777 39 H 4.696578 7.296384 3.367280 7.442007 4.278649 40 H 5.034186 8.496350 2.160018 9.970017 6.304335 41 H 5.777114 9.440853 2.140310 9.854745 5.526132 42 H 1.080580 6.938951 5.168594 8.182194 3.150047 43 H 7.618669 1.079307 9.814486 2.940511 8.493819 44 H 3.135677 8.509156 6.192866 8.514831 1.080711 45 H 9.031161 2.726238 11.340291 2.160136 9.479630 46 H 7.313171 4.032026 8.855921 2.142757 6.984806 47 H 10.750473 5.064020 13.192847 3.402082 10.820458 48 H 9.373667 5.889356 11.147107 3.402536 8.734286 26 27 28 29 30 26 C 0.000000 27 C 2.409296 0.000000 28 C 1.383316 2.783521 0.000000 29 C 2.783700 1.384238 2.421309 0.000000 30 C 2.406327 2.406137 1.398597 1.397527 0.000000 31 C 3.716943 3.717494 2.452552 2.452429 1.433636 32 H 6.806253 6.142755 8.073185 7.520249 8.388397 33 H 5.736031 4.929172 6.829779 6.165516 7.017562 34 H 7.074139 6.481242 8.287686 7.786379 8.605233 35 H 6.227501 4.704391 7.170177 5.889221 7.027918 36 H 7.682545 6.377546 8.743253 7.616585 8.717419 37 H 6.505278 5.571080 7.606492 6.820952 7.746998 38 H 6.958996 5.263320 7.808026 6.336450 7.539736 39 H 8.827907 7.041372 9.713619 8.116359 9.399893 40 H 11.133862 10.227684 12.370050 11.557967 12.567567 41 H 11.231531 9.510092 12.167235 10.591255 11.878832 42 H 9.170475 8.479364 10.278401 9.665052 10.506372 43 H 2.912237 4.308425 4.245593 5.307002 5.283621 44 H 9.651461 8.139077 10.355060 8.956040 10.038685 45 H 1.083704 3.397453 2.129176 3.867309 3.382462 46 H 3.386695 1.082538 3.865996 2.144657 3.390952 47 H 2.144474 3.867243 1.083729 3.403104 2.155317 48 H 3.867545 2.145885 3.403120 1.083852 2.154026 31 32 33 34 35 31 C 0.000000 32 H 9.793463 0.000000 33 H 8.336936 3.262423 0.000000 34 H 9.969262 2.608134 1.777069 0.000000 35 H 8.274679 3.056816 4.259050 4.741221 0.000000 36 H 10.001787 2.497904 4.719777 4.532168 1.773583 37 H 9.062080 2.474397 4.856349 4.875049 1.772155 38 H 8.707928 4.038318 2.607040 3.470343 3.481090 39 H 10.552037 4.315397 4.532446 4.584197 3.553171 40 H 13.929971 4.477613 6.132903 4.634665 6.442147 41 H 13.028757 5.792700 6.596528 6.110636 5.567907 42 H 11.778200 4.912744 3.573268 2.544577 6.844049 43 H 6.622679 5.148691 4.681781 5.395468 5.917140 44 H 11.015578 6.969590 4.771277 5.190914 7.127391 45 H 4.579785 6.835112 5.940859 7.095399 6.685683 46 H 4.594296 5.577462 4.437826 5.972952 3.856105 47 H 2.673699 8.949206 7.718726 9.127766 8.185973 48 H 2.673284 8.049250 6.651583 8.306740 6.109826 36 37 38 39 40 36 H 0.000000 37 H 1.769750 0.000000 38 H 3.983170 4.815914 0.000000 39 H 3.170264 4.712532 2.412529 0.000000 40 H 4.947662 6.137464 6.050886 4.946145 0.000000 41 H 4.525764 6.290151 4.767364 2.496973 4.293084 42 H 6.430649 7.186625 4.525959 5.369035 4.683524 43 H 6.811495 5.584212 6.681649 8.356737 9.336190 44 H 7.267503 8.342277 3.681096 4.661284 7.118964 45 H 7.986197 6.707880 7.486341 9.330315 11.168529 46 H 5.554323 4.969030 4.347616 6.024373 9.474541 47 H 9.725206 8.515058 8.839203 10.770253 13.270935 48 H 7.866234 7.239426 6.416807 8.089891 11.900703 41 42 43 44 45 41 H 0.000000 42 H 6.245525 0.000000 43 H 10.485448 7.604050 0.000000 44 H 5.789973 4.165812 9.320345 0.000000 45 H 11.665435 9.217961 2.251585 10.133071 0.000000 46 H 8.493523 7.925035 4.779614 7.378568 4.288896 47 H 13.216871 11.092513 4.694588 11.287981 2.451859 48 H 10.536707 10.065106 6.327533 8.912411 4.951132 46 47 48 46 H 0.000000 47 H 4.949722 0.000000 48 H 2.477086 4.297912 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745902 0.0626735 0.0595738 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.8810553107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.21D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.98D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3711. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3711. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3361 1593. Error on total polarization charges = 0.02266 SCF Done: E(RCAM-B3LYP) = -1795.21268674 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11493209D+03 Would need an additional 970929500000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3711. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3711. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3361 1593. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 8 New state 4 was old state 11 New state 5 was old state 7 New state 6 was old state 2 New state 7 was old state 20 New state 8 was old state 21 New state 9 was old state 6 New state 10 was old state 5 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 8 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 6 New state 8 was old state 7 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 162 NMult 154 NNew 8 Iteration 9 Dimension 170 NMult 162 NNew 8 Iteration 10 Dimension 174 NMult 170 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 2.2369 0.7184 -1.1955 6.9494 0.7551 2 -0.6812 -0.0127 -0.2270 0.5157 0.0616 3 1.1081 0.1136 0.0508 1.2435 0.1601 4 0.2068 -0.0085 0.2426 0.1017 0.0134 5 -0.0099 0.0400 0.0175 0.0020 0.0003 6 -0.0789 0.0589 -0.0883 0.0175 0.0025 7 -0.9102 -0.3133 0.4809 1.1579 0.1649 8 0.6820 -0.2391 0.5932 0.8742 0.1273 9 -0.6870 0.2015 -0.9892 1.4912 0.2179 10 -0.1821 -0.0838 0.3052 0.1333 0.0199 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3642 -0.1168 0.1948 0.1843 0.7537 2 0.1213 0.0021 0.0407 0.0164 0.0609 3 -0.2141 -0.0217 -0.0114 0.0464 0.1602 4 -0.0411 0.0020 -0.0498 0.0042 0.0140 5 0.0020 -0.0081 -0.0037 0.0001 0.0003 6 0.0155 -0.0090 0.0194 0.0007 0.0022 7 0.1944 0.0673 -0.1029 0.0529 0.1651 8 -0.1497 0.0540 -0.1295 0.0421 0.1284 9 0.1510 -0.0440 0.2175 0.0720 0.2191 10 0.0398 0.0183 -0.0687 0.0066 0.0198 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1417 -1.7115 -1.2858 2 -0.1407 0.2630 0.3248 3 0.3061 -1.2604 -0.8621 4 0.0460 -0.0700 0.0099 5 -0.7540 -0.1916 0.0118 6 0.2396 -0.1528 -0.3649 7 -0.0120 1.4911 0.9079 8 0.7179 1.5982 0.2293 9 0.3668 -2.2768 -0.4044 10 0.1200 0.9361 0.3358 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -5.7641 0.3289 0.6197 -0.7483 1.3284 -0.3574 2 1.2805 -0.0522 0.0901 -0.0104 0.1438 -0.1002 3 -0.7519 0.1044 -0.6190 -0.2687 1.0649 0.4271 4 0.6790 -0.0804 0.1336 0.0659 0.4433 0.0484 5 -0.2260 -0.0301 0.0347 -0.0342 0.0143 0.1761 6 0.1574 0.0687 -0.0212 -0.0365 0.1675 -0.0210 7 2.3082 -0.1495 0.0587 0.4999 -1.1601 0.0071 8 -0.9971 -0.0859 -0.1553 0.3531 -0.9770 0.0374 9 1.9516 0.0532 0.2026 -0.3635 1.6112 -0.3182 10 -1.3528 0.2286 -0.0985 -0.0565 -0.6259 0.1580 <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 -89.7248 167.2317 -73.3999 1.3690 89.94 2 25.7567 -30.7499 -7.9646 -4.3192 93.33 3 116.1343 -274.8590 55.2033 -34.5071 94.83 4 -8.5412 -1.9536 1.4918 -3.0010 117.58 5 3.0858 -2.3212 -0.7233 0.0138 90.00 6 -8.2287 -4.9896 6.5495 -2.2229 99.38 7 55.8423 -71.0454 30.7494 5.1821 89.33 8 102.8954 -157.0183 -110.5832 -54.9020 98.07 9 6.5014 -2.5469 214.1027 72.6857 83.83 10 14.9237 -25.1560 6.5981 -1.2114 90.81 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) 1 224.1986 869.5100 -1087.0759 2.2109 2 -67.7542 2.3551 52.1468 -4.4174 3 -239.8402 101.2138 30.9714 -35.8850 4 -6.7297 -0.4198 -1.6919 -2.9472 5 -5.3034 5.4258 -0.1459 -0.0079 6 13.3702 6.3641 -22.7938 -1.0198 7 -7.7225 330.3307 -308.7895 4.6062 8 -346.2430 270.1916 -96.1906 -57.4140 9 178.1982 324.4941 -282.9277 73.2549 10 15.4442 55.4949 -72.4855 -0.5155 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8148 -0.0839 -0.2329 1.1316 0.7544 2 -0.0826 0.0000 -0.0092 0.0919 0.0613 3 -0.2372 -0.0025 -0.0006 0.2402 0.1602 4 -0.0085 0.0000 -0.0121 0.0206 0.0137 5 0.0000 -0.0003 -0.0001 0.0004 0.0003 6 -0.0012 -0.0005 -0.0017 0.0035 0.0023 7 -0.1769 -0.0211 -0.0495 0.2475 0.1650 8 -0.1021 -0.0129 -0.0768 0.1918 0.1279 9 -0.1037 -0.0089 -0.2151 0.3277 0.2185 10 -0.0072 -0.0015 -0.0210 0.0298 0.0198 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.4349 eV 279.56 nm f=0.7551 =0.000 113 -> 114 0.68557 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.04970569 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.8734 eV 254.41 nm f=0.0616 =0.000 110 -> 114 0.46652 113 -> 115 -0.43892 113 -> 118 -0.17319 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2562 eV 235.88 nm f=0.1601 =0.000 106 -> 114 -0.11440 110 -> 114 0.30150 113 -> 115 0.47200 113 -> 118 -0.23161 113 -> 120 0.23479 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3903 eV 230.01 nm f=0.0134 =0.000 111 -> 115 0.10284 111 -> 118 -0.21412 111 -> 120 -0.18765 111 -> 121 0.16111 112 -> 116 0.50037 112 -> 117 -0.19493 112 -> 118 0.11210 113 -> 116 0.10660 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4789 eV 226.29 nm f=0.0003 =0.000 105 -> 114 0.13785 105 -> 115 -0.13109 108 -> 114 0.33158 108 -> 115 -0.30529 108 -> 118 0.13207 108 -> 120 -0.16223 109 -> 114 0.25737 109 -> 115 -0.24177 109 -> 118 0.10439 109 -> 120 -0.12065 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7428 eV 215.89 nm f=0.0025 =0.000 113 -> 117 0.21494 113 -> 119 0.27291 113 -> 123 -0.17804 113 -> 124 -0.23581 113 -> 126 0.30736 113 -> 127 0.14730 113 -> 129 0.11332 113 -> 131 0.14639 113 -> 138 -0.14880 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8119 eV 213.33 nm f=0.1649 =0.000 106 -> 115 0.14791 107 -> 114 0.42359 108 -> 114 0.13542 109 -> 114 -0.24986 110 -> 114 -0.19205 111 -> 114 -0.13356 112 -> 114 0.20667 113 -> 118 -0.16514 113 -> 120 0.11560 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9454 eV 208.54 nm f=0.1273 =0.000 105 -> 114 0.12642 108 -> 114 0.24627 108 -> 115 0.24341 108 -> 136 -0.10783 109 -> 114 0.29990 109 -> 115 0.15621 110 -> 114 -0.17726 112 -> 115 0.10418 113 -> 118 -0.20772 113 -> 120 0.10061 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.9641 eV 207.88 nm f=0.2179 =0.000 107 -> 114 0.16496 108 -> 114 0.27872 108 -> 115 0.12579 109 -> 115 0.14390 110 -> 114 0.26604 112 -> 114 0.12504 113 -> 115 0.13530 113 -> 116 -0.14843 113 -> 117 -0.10421 113 -> 118 0.31101 113 -> 120 -0.17366 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.0799 eV 203.92 nm f=0.0199 =0.000 111 -> 116 0.30097 111 -> 117 -0.11798 112 -> 115 -0.12054 112 -> 118 0.24575 112 -> 119 0.11039 112 -> 120 0.18851 112 -> 121 -0.15865 113 -> 116 -0.16579 113 -> 117 -0.25660 113 -> 120 0.15902 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.96506 -24.78591 -24.78104 -19.20372 -14.49303 Alpha occ. eigenvalues -- -14.43236 -14.40114 -14.39679 -14.39609 -10.35554 Alpha occ. eigenvalues -- -10.35212 -10.34017 -10.32873 -10.32550 -10.31065 Alpha occ. eigenvalues -- -10.30630 -10.30415 -10.29959 -10.29858 -10.28650 Alpha occ. eigenvalues -- -10.28524 -10.27847 -10.27676 -10.27604 -10.27554 Alpha occ. eigenvalues -- -10.27115 -10.27019 -10.26808 -10.26435 -10.26388 Alpha occ. eigenvalues -- -10.23726 -8.05354 -6.01721 -6.01341 -6.01073 Alpha occ. eigenvalues -- -1.33228 -1.32919 -1.19092 -1.12941 -1.06810 Alpha occ. eigenvalues -- -1.01027 -1.00929 -0.97526 -0.97349 -0.94767 Alpha occ. eigenvalues -- -0.91743 -0.89626 -0.89050 -0.86401 -0.85691 Alpha occ. eigenvalues -- -0.85561 -0.83564 -0.81718 -0.76065 -0.74387 Alpha occ. eigenvalues -- -0.72790 -0.72544 -0.72523 -0.71289 -0.69234 Alpha occ. eigenvalues -- -0.68674 -0.67056 -0.65615 -0.64402 -0.63136 Alpha occ. eigenvalues -- -0.62568 -0.61928 -0.60765 -0.59819 -0.58138 Alpha occ. eigenvalues -- -0.57948 -0.57256 -0.56240 -0.55810 -0.55615 Alpha occ. eigenvalues -- -0.54546 -0.53843 -0.52992 -0.52908 -0.51892 Alpha occ. eigenvalues -- -0.51792 -0.51452 -0.51109 -0.50675 -0.50296 Alpha occ. eigenvalues -- -0.49226 -0.48258 -0.47875 -0.47354 -0.46712 Alpha occ. eigenvalues -- -0.45706 -0.45658 -0.44836 -0.44412 -0.44059 Alpha occ. eigenvalues -- -0.44020 -0.43727 -0.43224 -0.42968 -0.42027 Alpha occ. eigenvalues -- -0.41407 -0.40222 -0.37854 -0.37295 -0.36582 Alpha occ. eigenvalues -- -0.36218 -0.35088 -0.34711 -0.34311 -0.33539 Alpha occ. eigenvalues -- -0.33063 -0.31664 -0.28835 Alpha virt. eigenvalues -- -0.03547 0.00024 0.00948 0.01224 0.01679 Alpha virt. eigenvalues -- 0.01781 0.02343 0.02378 0.02473 0.02959 Alpha virt. eigenvalues -- 0.03013 0.03299 0.03739 0.04434 0.04578 Alpha virt. eigenvalues -- 0.04711 0.04882 0.05289 0.05794 0.06108 Alpha virt. eigenvalues -- 0.06449 0.06520 0.06631 0.06863 0.06985 Alpha virt. eigenvalues -- 0.07266 0.07590 0.07998 0.08216 0.08416 Alpha virt. eigenvalues -- 0.08863 0.09127 0.09433 0.09863 0.10101 Alpha virt. eigenvalues -- 0.10391 0.10865 0.11044 0.11225 0.11629 Alpha virt. eigenvalues -- 0.11721 0.12207 0.12426 0.12645 0.12880 Alpha virt. eigenvalues -- 0.13046 0.13394 0.13682 0.13860 0.13997 Alpha virt. eigenvalues -- 0.14079 0.14193 0.14350 0.14570 0.14806 Alpha virt. eigenvalues -- 0.14937 0.15146 0.15350 0.15480 0.15670 Alpha virt. eigenvalues -- 0.15904 0.16064 0.16409 0.16493 0.16593 Alpha virt. eigenvalues -- 0.16815 0.17293 0.17371 0.17604 0.17828 Alpha virt. eigenvalues -- 0.17893 0.18117 0.18379 0.18785 0.18925 Alpha virt. eigenvalues -- 0.18991 0.19205 0.19563 0.19758 0.19993 Alpha virt. eigenvalues -- 0.20081 0.20560 0.20886 0.21090 0.21237 Alpha virt. eigenvalues -- 0.21539 0.21644 0.21892 0.21980 0.22085 Alpha virt. eigenvalues -- 0.22437 0.22600 0.22785 0.22948 0.23347 Alpha virt. eigenvalues -- 0.23686 0.23831 0.24101 0.24320 0.24874 Alpha virt. eigenvalues -- 0.25068 0.25277 0.25510 0.25790 0.25931 Alpha virt. eigenvalues -- 0.26111 0.26293 0.26602 0.26784 0.26918 Alpha virt. eigenvalues -- 0.27144 0.27173 0.27425 0.27903 0.27954 Alpha virt. eigenvalues -- 0.28183 0.28389 0.28653 0.29168 0.29191 Alpha virt. eigenvalues -- 0.29397 0.29744 0.29773 0.29983 0.30336 Alpha virt. eigenvalues -- 0.30423 0.30825 0.30894 0.31167 0.31269 Alpha virt. eigenvalues -- 0.31576 0.31717 0.31849 0.32171 0.32267 Alpha virt. eigenvalues -- 0.32780 0.32942 0.33223 0.33593 0.33802 Alpha virt. eigenvalues -- 0.33971 0.34163 0.34451 0.34506 0.35063 Alpha virt. eigenvalues -- 0.35207 0.35562 0.35863 0.36090 0.36277 Alpha virt. eigenvalues -- 0.36883 0.37102 0.37283 0.37448 0.37970 Alpha virt. eigenvalues -- 0.38294 0.38541 0.38605 0.38893 0.39315 Alpha virt. eigenvalues -- 0.39693 0.39941 0.40169 0.40664 0.40909 Alpha virt. eigenvalues -- 0.41164 0.41346 0.41709 0.42003 0.42513 Alpha virt. eigenvalues -- 0.42715 0.42847 0.43438 0.43671 0.43967 Alpha virt. eigenvalues -- 0.44348 0.44516 0.44604 0.45035 0.45735 Alpha virt. eigenvalues -- 0.45842 0.46180 0.46434 0.46812 0.46870 Alpha virt. eigenvalues -- 0.47331 0.47637 0.48092 0.48227 0.48674 Alpha virt. eigenvalues -- 0.49107 0.49463 0.49933 0.50136 0.50374 Alpha virt. eigenvalues -- 0.50661 0.50965 0.51312 0.51644 0.51925 Alpha virt. eigenvalues -- 0.52157 0.52316 0.53051 0.53189 0.53502 Alpha virt. eigenvalues -- 0.54351 0.54478 0.54944 0.55042 0.55355 Alpha virt. eigenvalues -- 0.55703 0.56548 0.56818 0.57132 0.57273 Alpha virt. eigenvalues -- 0.57976 0.58427 0.58534 0.58827 0.59326 Alpha virt. eigenvalues -- 0.59777 0.60066 0.60597 0.60840 0.61061 Alpha virt. eigenvalues -- 0.61512 0.61652 0.61703 0.62638 0.62940 Alpha virt. eigenvalues -- 0.63295 0.63454 0.63776 0.63843 0.64124 Alpha virt. eigenvalues -- 0.64437 0.65005 0.65477 0.66069 0.66181 Alpha virt. eigenvalues -- 0.66420 0.66532 0.67136 0.67524 0.67854 Alpha virt. eigenvalues -- 0.68278 0.68359 0.68663 0.69026 0.69426 Alpha virt. eigenvalues -- 0.70180 0.70351 0.70518 0.70883 0.71184 Alpha virt. eigenvalues -- 0.71501 0.72029 0.72283 0.72604 0.73006 Alpha virt. eigenvalues -- 0.73344 0.73457 0.73812 0.74235 0.74376 Alpha virt. eigenvalues -- 0.74618 0.75104 0.75500 0.75864 0.76122 Alpha virt. eigenvalues -- 0.76248 0.76767 0.77172 0.77615 0.78157 Alpha virt. eigenvalues -- 0.78313 0.78591 0.78950 0.79028 0.79508 Alpha virt. eigenvalues -- 0.79877 0.80005 0.80475 0.80573 0.80983 Alpha virt. eigenvalues -- 0.81251 0.81488 0.81870 0.82185 0.82235 Alpha virt. eigenvalues -- 0.82624 0.82874 0.83396 0.83470 0.83931 Alpha virt. eigenvalues -- 0.83977 0.84723 0.85146 0.85368 0.85641 Alpha virt. eigenvalues -- 0.86022 0.86314 0.86731 0.86876 0.87639 Alpha virt. eigenvalues -- 0.88014 0.88096 0.88398 0.89197 0.89393 Alpha virt. eigenvalues -- 0.89403 0.90208 0.90338 0.90692 0.91478 Alpha virt. eigenvalues -- 0.91690 0.91939 0.92434 0.92730 0.92967 Alpha virt. eigenvalues -- 0.93387 0.93962 0.94049 0.94436 0.94499 Alpha virt. eigenvalues -- 0.94652 0.95314 0.95574 0.95879 0.96214 Alpha virt. eigenvalues -- 0.96781 0.96865 0.97363 0.97445 0.97804 Alpha virt. eigenvalues -- 0.97995 0.98294 0.98857 0.98924 0.99348 Alpha virt. eigenvalues -- 0.99441 1.00420 1.00851 1.01033 1.01107 Alpha virt. eigenvalues -- 1.01345 1.02040 1.02297 1.02577 1.03034 Alpha virt. eigenvalues -- 1.03354 1.03555 1.03886 1.04452 1.05331 Alpha virt. eigenvalues -- 1.05543 1.06084 1.06554 1.06632 1.06881 Alpha virt. eigenvalues -- 1.07262 1.07778 1.08470 1.08513 1.09003 Alpha virt. eigenvalues -- 1.09912 1.10288 1.10542 1.11208 1.11716 Alpha virt. eigenvalues -- 1.12207 1.12731 1.13080 1.13445 1.13956 Alpha virt. eigenvalues -- 1.14197 1.15029 1.15647 1.15680 1.16241 Alpha virt. eigenvalues -- 1.16819 1.17259 1.17966 1.18464 1.18656 Alpha virt. eigenvalues -- 1.19087 1.19409 1.20659 1.20885 1.21310 Alpha virt. eigenvalues -- 1.21799 1.22688 1.22980 1.23362 1.24580 Alpha virt. eigenvalues -- 1.24653 1.24807 1.25297 1.26219 1.26335 Alpha virt. eigenvalues -- 1.26651 1.26839 1.27452 1.28242 1.28508 Alpha virt. eigenvalues -- 1.28621 1.29374 1.29967 1.30431 1.31691 Alpha virt. eigenvalues -- 1.32120 1.33125 1.33415 1.33951 1.34146 Alpha virt. eigenvalues -- 1.34196 1.34702 1.34965 1.35277 1.36093 Alpha virt. eigenvalues -- 1.36934 1.37476 1.38061 1.39028 1.39596 Alpha virt. eigenvalues -- 1.40084 1.40388 1.41006 1.41177 1.42218 Alpha virt. eigenvalues -- 1.42475 1.43390 1.43659 1.44386 1.45288 Alpha virt. eigenvalues -- 1.45555 1.46476 1.47347 1.47881 1.48414 Alpha virt. eigenvalues -- 1.48944 1.49031 1.49767 1.49897 1.50218 Alpha virt. eigenvalues -- 1.50580 1.51382 1.51724 1.52204 1.52366 Alpha virt. eigenvalues -- 1.53357 1.53741 1.53949 1.54874 1.55874 Alpha virt. eigenvalues -- 1.56999 1.57616 1.58242 1.58936 1.59290 Alpha virt. eigenvalues -- 1.59904 1.60502 1.61375 1.61473 1.61722 Alpha virt. eigenvalues -- 1.62642 1.63610 1.64144 1.64715 1.66270 Alpha virt. eigenvalues -- 1.66451 1.66713 1.67836 1.68049 1.68739 Alpha virt. eigenvalues -- 1.70372 1.70706 1.72115 1.72404 1.73111 Alpha virt. eigenvalues -- 1.73471 1.74457 1.75662 1.76357 1.77088 Alpha virt. eigenvalues -- 1.78317 1.79699 1.80075 1.80518 1.80941 Alpha virt. eigenvalues -- 1.81887 1.83174 1.83427 1.84158 1.84833 Alpha virt. eigenvalues -- 1.85266 1.86012 1.86749 1.86867 1.87983 Alpha virt. eigenvalues -- 1.89760 1.90960 1.91004 1.92349 1.93018 Alpha virt. eigenvalues -- 1.94365 1.95279 1.95819 1.96800 1.97785 Alpha virt. eigenvalues -- 1.98294 1.98698 1.99340 2.00182 2.01234 Alpha virt. eigenvalues -- 2.01888 2.02439 2.03982 2.04363 2.04721 Alpha virt. eigenvalues -- 2.05450 2.07263 2.07848 2.07911 2.09068 Alpha virt. eigenvalues -- 2.09991 2.10637 2.10919 2.11414 2.13594 Alpha virt. eigenvalues -- 2.14251 2.15308 2.15532 2.15902 2.17352 Alpha virt. eigenvalues -- 2.18033 2.18746 2.20262 2.21169 2.22352 Alpha virt. eigenvalues -- 2.23525 2.23998 2.25175 2.25737 2.27023 Alpha virt. eigenvalues -- 2.29450 2.30596 2.31412 2.32335 2.33163 Alpha virt. eigenvalues -- 2.34297 2.35182 2.36396 2.36761 2.37538 Alpha virt. eigenvalues -- 2.39389 2.40547 2.41468 2.42528 2.43006 Alpha virt. eigenvalues -- 2.44566 2.45590 2.46291 2.47593 2.48959 Alpha virt. eigenvalues -- 2.49580 2.51012 2.53138 2.53676 2.54135 Alpha virt. eigenvalues -- 2.55192 2.55862 2.56550 2.57150 2.59087 Alpha virt. eigenvalues -- 2.59664 2.60649 2.62434 2.63374 2.63469 Alpha virt. eigenvalues -- 2.64555 2.65686 2.66182 2.68452 2.69678 Alpha virt. eigenvalues -- 2.70679 2.71450 2.72101 2.73721 2.74294 Alpha virt. eigenvalues -- 2.76655 2.78580 2.80094 2.82000 2.83362 Alpha virt. eigenvalues -- 2.84696 2.84871 2.86705 2.87457 2.88533 Alpha virt. eigenvalues -- 2.90735 2.91594 2.93190 2.94093 2.94421 Alpha virt. eigenvalues -- 2.95629 2.95900 2.96775 2.96971 2.97333 Alpha virt. eigenvalues -- 2.97698 3.00143 3.00643 3.00844 3.01188 Alpha virt. eigenvalues -- 3.02583 3.03029 3.03642 3.05116 3.06343 Alpha virt. eigenvalues -- 3.06970 3.08937 3.09285 3.09724 3.11356 Alpha virt. eigenvalues -- 3.13484 3.14192 3.15917 3.16351 3.16604 Alpha virt. eigenvalues -- 3.19070 3.19280 3.20439 3.20752 3.21393 Alpha virt. eigenvalues -- 3.21789 3.22479 3.23271 3.24601 3.25073 Alpha virt. eigenvalues -- 3.25704 3.26228 3.28073 3.29479 3.30097 Alpha virt. eigenvalues -- 3.30504 3.30623 3.31704 3.33101 3.33944 Alpha virt. eigenvalues -- 3.34781 3.35865 3.37210 3.37955 3.38696 Alpha virt. eigenvalues -- 3.39281 3.40043 3.40306 3.41435 3.41549 Alpha virt. eigenvalues -- 3.42590 3.43110 3.44394 3.44746 3.45435 Alpha virt. eigenvalues -- 3.46280 3.46666 3.46914 3.47414 3.48333 Alpha virt. eigenvalues -- 3.48617 3.49531 3.49804 3.50603 3.51109 Alpha virt. eigenvalues -- 3.51839 3.52323 3.52475 3.52962 3.53343 Alpha virt. eigenvalues -- 3.54196 3.55024 3.55505 3.55782 3.56333 Alpha virt. eigenvalues -- 3.56664 3.57181 3.57222 3.58543 3.59010 Alpha virt. eigenvalues -- 3.60151 3.61477 3.62502 3.62839 3.63458 Alpha virt. eigenvalues -- 3.64177 3.64844 3.65687 3.66656 3.66773 Alpha virt. eigenvalues -- 3.67243 3.67540 3.67925 3.68288 3.69089 Alpha virt. eigenvalues -- 3.69627 3.70547 3.70964 3.71309 3.72352 Alpha virt. eigenvalues -- 3.72743 3.73331 3.73779 3.73872 3.74250 Alpha virt. eigenvalues -- 3.74724 3.75657 3.76002 3.76500 3.77318 Alpha virt. eigenvalues -- 3.77826 3.78478 3.79028 3.79740 3.80807 Alpha virt. eigenvalues -- 3.81796 3.82009 3.82210 3.83661 3.84216 Alpha virt. eigenvalues -- 3.84555 3.85540 3.86015 3.86664 3.87757 Alpha virt. eigenvalues -- 3.89618 3.90416 3.91034 3.91170 3.91831 Alpha virt. eigenvalues -- 3.92186 3.93284 3.93802 3.95383 3.95471 Alpha virt. eigenvalues -- 3.96894 3.97320 3.98191 3.98770 3.99314 Alpha virt. eigenvalues -- 4.01257 4.02571 4.03926 4.04839 4.05192 Alpha virt. eigenvalues -- 4.05984 4.07128 4.07943 4.08654 4.10786 Alpha virt. eigenvalues -- 4.11489 4.12620 4.13334 4.13774 4.14369 Alpha virt. eigenvalues -- 4.14656 4.15941 4.16645 4.17784 4.19794 Alpha virt. eigenvalues -- 4.20582 4.21369 4.22849 4.23680 4.24408 Alpha virt. eigenvalues -- 4.25641 4.26625 4.28431 4.29315 4.31280 Alpha virt. eigenvalues -- 4.32351 4.33692 4.34179 4.37287 4.38964 Alpha virt. eigenvalues -- 4.46270 4.46959 4.48194 4.51314 4.59466 Alpha virt. eigenvalues -- 4.59817 4.60921 4.63323 4.64520 4.64941 Alpha virt. eigenvalues -- 4.71523 4.75607 4.76769 4.83830 4.86986 Alpha virt. eigenvalues -- 4.88518 4.88883 4.90623 4.91716 4.93945 Alpha virt. eigenvalues -- 4.94745 5.02552 5.08190 5.09979 5.10757 Alpha virt. eigenvalues -- 5.11645 5.13865 5.15070 5.15544 5.17777 Alpha virt. eigenvalues -- 5.18976 5.21016 5.21578 5.25979 5.26569 Alpha virt. eigenvalues -- 5.30582 5.33500 5.35051 5.35849 5.37878 Alpha virt. eigenvalues -- 5.40143 5.42528 5.47502 5.48621 5.53921 Alpha virt. eigenvalues -- 5.61770 5.62216 5.65186 5.73471 5.74440 Alpha virt. eigenvalues -- 5.83006 5.87333 6.00797 6.03672 6.41391 Alpha virt. eigenvalues -- 6.51798 6.56729 6.69269 6.82313 6.93237 Alpha virt. eigenvalues -- 7.07766 7.17382 7.27277 7.34266 7.57287 Alpha virt. eigenvalues -- 8.24879 8.33624 8.35153 8.35750 8.37080 Alpha virt. eigenvalues -- 8.38685 8.40484 8.41261 8.43178 8.46560 Alpha virt. eigenvalues -- 8.47654 8.50889 8.51089 8.51389 8.51876 Alpha virt. eigenvalues -- 8.56357 8.57177 8.58338 8.59558 8.59882 Alpha virt. eigenvalues -- 8.61163 8.61731 8.61961 8.63072 8.64629 Alpha virt. eigenvalues -- 8.64767 8.65099 8.67319 8.67385 8.68983 Alpha virt. eigenvalues -- 8.70512 8.74283 8.75249 8.78263 8.79578 Alpha virt. eigenvalues -- 8.80046 8.81321 8.83577 8.83743 8.85237 Alpha virt. eigenvalues -- 8.85586 8.86758 8.87377 8.87995 8.88958 Alpha virt. eigenvalues -- 8.91133 8.92355 8.96808 8.97923 9.01758 Alpha virt. eigenvalues -- 9.03269 9.06080 9.14719 9.24326 9.25658 Alpha virt. eigenvalues -- 9.27537 9.33451 9.34244 9.59100 9.64088 Alpha virt. eigenvalues -- 9.83422 9.86179 17.43132 17.85171 17.93849 Alpha virt. eigenvalues -- 23.77686 23.79704 23.93695 24.00399 24.05273 Alpha virt. eigenvalues -- 24.08397 24.09012 24.09964 24.11500 24.13289 Alpha virt. eigenvalues -- 24.14421 24.14942 24.16796 24.18390 24.22461 Alpha virt. eigenvalues -- 24.23888 24.24817 24.26427 24.28219 24.31902 Alpha virt. eigenvalues -- 24.32531 24.36569 35.66423 35.68786 35.79308 Alpha virt. eigenvalues -- 35.83676 35.93783 50.21936 66.89179 66.94873 Alpha virt. eigenvalues -- 189.40419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.427747 -0.005784 0.000021 -0.005331 -0.055582 -0.143756 2 F -0.005784 9.275269 -0.001310 -0.003166 -0.009600 0.000308 3 F 0.000021 -0.001310 9.380181 0.000020 0.000033 -0.000001 4 O -0.005331 -0.003166 0.000020 8.411922 -0.031693 -0.003101 5 N -0.055582 -0.009600 0.000033 -0.031693 6.690749 0.005258 6 N -0.143756 0.000308 -0.000001 -0.003101 0.005258 7.153220 7 N -0.014905 0.001979 -0.000011 0.027123 0.142588 0.000233 8 N -0.000812 0.001187 0.000108 -0.002996 0.030738 -0.000107 9 N 0.000052 0.000000 0.000000 0.000000 0.000000 0.000014 10 C -0.494749 -0.106984 -0.000312 0.395789 -0.029094 -0.132678 11 C 0.378049 -0.089569 0.000435 -0.179695 -0.125136 -0.252058 12 C 0.762864 0.064420 0.001980 -0.065115 -0.774967 0.099682 13 C -0.186419 -0.049897 0.004539 -0.069619 0.148412 0.007174 14 C -0.019450 0.012658 -0.000640 0.084112 -0.015890 0.003132 15 C -1.379431 0.021216 0.000032 0.026957 -0.054020 0.230383 16 C -0.111908 0.229432 -0.022537 0.034374 0.167478 0.013511 17 C -0.063796 -0.001886 -0.071481 -0.162152 0.218766 0.012446 18 C 2.167974 0.003612 -0.000002 -0.070858 -0.035746 0.084949 19 C -0.019425 -0.033184 -0.144101 0.020642 0.030216 0.001914 20 C 0.007205 -0.004660 -0.121902 0.042167 -0.041120 0.001362 21 C 0.006475 -0.017114 -0.001210 -0.020169 0.368000 0.008962 22 C -2.442352 -0.004609 -0.000001 0.014231 0.016994 0.128602 23 C -0.011455 0.047882 0.343785 0.010311 0.054906 -0.000071 24 C 0.318951 0.000166 0.000000 -0.016420 0.000666 -0.185084 25 C -0.001089 -0.002904 -0.000039 0.026488 -0.146280 -0.000018 26 C -0.267746 0.000008 0.000000 -0.002710 -0.000252 0.033993 27 C 0.197070 0.000011 0.000000 0.002507 0.002491 0.082897 28 C 0.022432 0.000001 0.000000 -0.000492 0.000009 -0.001919 29 C -0.030105 -0.000005 0.000000 0.006752 0.000851 0.036687 30 C -0.047235 0.000000 0.000000 0.000496 0.000290 0.023846 31 C -0.012884 0.000000 0.000000 0.000102 0.000030 0.001891 32 H -0.173775 0.026131 -0.000069 -0.009906 -0.021979 0.013270 33 H -0.057772 0.002911 0.000008 0.022907 0.033904 -0.033387 34 H -0.075244 -0.032665 -0.000306 0.011373 0.087136 0.007515 35 H 0.004209 -0.000513 0.000053 -0.020394 -0.000737 -0.015978 36 H -0.008627 0.001326 -0.000805 0.007800 0.008977 0.004378 37 H 0.006333 -0.000834 -0.000007 0.003694 -0.001557 0.007505 38 H 0.003292 0.000050 0.000107 0.111688 -0.004525 -0.002840 39 H -0.003082 -0.001095 -0.004896 0.018879 -0.002297 0.003704 40 H 0.001679 -0.016396 -0.012163 0.000104 -0.002607 -0.000045 41 H 0.000215 0.000675 -0.010787 -0.000091 -0.002019 -0.000036 42 H 0.000803 0.007825 0.000016 -0.000730 -0.047843 0.000308 43 H -0.217338 -0.000113 0.000000 -0.000278 -0.000303 0.008647 44 H -0.000077 -0.000066 -0.000030 0.001601 0.030204 -0.000102 45 H 0.017478 0.000003 0.000000 0.000183 -0.000036 0.004966 46 H -0.009116 -0.000006 0.000000 0.004995 -0.000682 0.009978 47 H -0.000250 0.000000 0.000000 -0.000007 0.000001 -0.000240 48 H 0.001503 0.000000 0.000000 -0.000123 0.000002 -0.000454 7 8 9 10 11 12 1 S -0.014905 -0.000812 0.000052 -0.494749 0.378049 0.762864 2 F 0.001979 0.001187 0.000000 -0.106984 -0.089569 0.064420 3 F -0.000011 0.000108 0.000000 -0.000312 0.000435 0.001980 4 O 0.027123 -0.002996 0.000000 0.395789 -0.179695 -0.065115 5 N 0.142588 0.030738 0.000000 -0.029094 -0.125136 -0.774967 6 N 0.000233 -0.000107 0.000014 -0.132678 -0.252058 0.099682 7 N 7.193593 -0.009862 0.000000 -0.118447 -0.115727 -0.395348 8 N -0.009862 6.986316 0.000000 -0.000624 0.003702 0.030275 9 N 0.000000 0.000000 6.939608 -0.000007 0.000017 0.000000 10 C -0.118447 -0.000624 -0.000007 13.722911 -1.404384 -3.108791 11 C -0.115727 0.003702 0.000017 -1.404384 8.479275 0.661690 12 C -0.395348 0.030275 0.000000 -3.108791 0.661690 14.398647 13 C 0.149295 -0.015795 -0.000001 2.298288 -1.488254 -2.230514 14 C -0.022917 0.000406 0.000000 0.115911 -0.371368 -0.009924 15 C -0.016029 0.002968 0.000021 -1.693138 0.822597 0.292388 16 C 0.103245 0.006463 0.000000 -0.478310 -0.676310 -0.831168 17 C 0.169130 0.006933 0.000000 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-0.035999 35 H -0.010509 0.008630 -0.003772 0.000124 0.000432 -0.000006 36 H -0.011928 0.001161 -0.002796 -0.001085 -0.001478 -0.000026 37 H 0.579573 -0.000656 0.000179 0.000105 -0.000177 -0.000025 38 H -0.000656 0.429404 -0.023901 -0.000394 0.000053 0.000882 39 H 0.000179 -0.023901 0.680622 0.002565 0.000011 -0.000137 40 H 0.000105 -0.000394 0.002565 0.658582 0.001535 0.000218 41 H -0.000177 0.000053 0.000011 0.001535 0.629854 -0.000052 42 H -0.000025 0.000882 -0.000137 0.000218 -0.000052 0.597007 43 H -0.001310 -0.000297 0.000054 -0.000004 0.000002 -0.000118 44 H 0.000019 -0.004959 -0.000328 -0.000014 0.000078 0.001347 45 H 0.000619 0.000119 -0.000007 0.000000 0.000000 0.000013 46 H 0.001002 -0.005921 0.000816 0.000002 -0.000020 -0.000020 47 H -0.000023 -0.000013 0.000000 0.000000 0.000000 -0.000001 48 H 0.000001 0.000264 -0.000037 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.217338 -0.000077 0.017478 -0.009116 -0.000250 0.001503 2 F -0.000113 -0.000066 0.000003 -0.000006 0.000000 0.000000 3 F 0.000000 -0.000030 0.000000 0.000000 0.000000 0.000000 4 O -0.000278 0.001601 0.000183 0.004995 -0.000007 -0.000123 5 N -0.000303 0.030204 -0.000036 -0.000682 0.000001 0.000002 6 N 0.008647 -0.000102 0.004966 0.009978 -0.000240 -0.000454 7 N 0.000045 -0.053574 0.000035 -0.001575 -0.000003 0.000007 8 N -0.000008 -0.025465 0.000000 -0.000050 0.000000 0.000001 9 N -0.000020 0.000000 0.000034 -0.000292 0.000045 0.000605 10 C 0.017663 0.011011 -0.006752 0.031336 0.000295 -0.002269 11 C -0.006778 0.000861 -0.002427 -0.007180 0.000207 0.000553 12 C -0.018493 -0.012059 0.006069 -0.014172 -0.000247 0.000996 13 C 0.007271 0.002478 -0.001072 0.008533 0.000039 -0.000402 14 C -0.007508 0.000379 0.000271 -0.000499 0.000022 0.000355 15 C -0.010497 0.000463 -0.004930 -0.042018 0.001820 0.005764 16 C 0.002233 0.001680 -0.000041 -0.000653 0.000003 0.000004 17 C 0.000652 0.002805 -0.000205 -0.000815 0.000001 -0.000055 18 C -0.189692 -0.000515 0.019172 -0.015779 -0.002714 -0.001352 19 C 0.000008 0.001614 0.000024 -0.000240 0.000000 0.000007 20 C 0.000010 -0.000656 -0.000012 -0.000862 0.000000 0.000018 21 C -0.000647 -0.025628 0.000106 -0.000396 -0.000004 0.000011 22 C 0.584314 0.000017 -0.031006 0.015016 0.008393 -0.001462 23 C 0.000052 -0.000620 -0.000003 -0.000076 0.000000 -0.000002 24 C -0.064797 0.000071 -0.053749 -0.147788 0.034185 0.041488 25 C 0.000084 0.424290 0.000007 0.000143 0.000000 -0.000014 26 C 0.090908 -0.000040 0.394715 0.000037 -0.014083 -0.003660 27 C -0.017449 -0.000121 0.004999 0.404037 -0.007832 -0.022503 28 C -0.032421 0.000010 0.027716 -0.022945 0.376376 0.021146 29 C 0.014782 0.000050 -0.019078 0.127684 0.012177 0.371186 30 C 0.013531 0.000007 -0.008567 0.014228 -0.007807 -0.008471 31 C 0.002275 0.000001 0.011410 0.022155 -0.079247 -0.083201 32 H 0.009330 -0.000013 -0.000374 -0.000897 0.000006 -0.000006 33 H -0.004761 -0.003007 -0.000361 -0.002377 0.000006 -0.000042 34 H 0.005111 0.002520 -0.000734 0.000234 0.000028 -0.000007 35 H -0.000123 -0.000038 -0.000005 -0.004215 0.000002 0.000186 36 H -0.000079 0.000000 -0.000033 -0.000089 0.000001 -0.000011 37 H -0.001310 0.000019 0.000619 0.001002 -0.000023 0.000001 38 H -0.000297 -0.004959 0.000119 -0.005921 -0.000013 0.000264 39 H 0.000054 -0.000328 -0.000007 0.000816 0.000000 -0.000037 40 H -0.000004 -0.000014 0.000000 0.000002 0.000000 0.000000 41 H 0.000002 0.000078 0.000000 -0.000020 0.000000 0.000001 42 H -0.000118 0.001347 0.000013 -0.000020 -0.000001 0.000000 43 H 0.830255 0.000004 -0.041664 0.000259 0.002040 -0.000427 44 H 0.000004 0.621401 0.000000 0.000071 0.000000 -0.000002 45 H -0.041664 0.000000 0.678918 -0.001794 -0.010996 0.001790 46 H 0.000259 0.000071 -0.001794 0.680238 0.001513 -0.014081 47 H 0.002040 0.000000 -0.010996 0.001513 0.609403 -0.000610 48 H -0.000427 -0.000002 0.001790 -0.014081 -0.000610 0.607220 Mulliken charges: 1 1 S -0.464858 2 F -0.314706 3 F -0.338708 4 O -0.622173 5 N 0.365267 6 N -0.218860 7 N -0.444721 8 N -0.441164 9 N -0.294140 10 C 0.196823 11 C 0.027084 12 C -0.280482 13 C 0.176421 14 C -0.342026 15 C 0.901680 16 C 0.249558 17 C 0.017051 18 C -0.065994 19 C 0.009549 20 C -0.203919 21 C 0.338744 22 C 0.481177 23 C -0.217184 24 C 0.732871 25 C 0.237645 26 C -0.155343 27 C -0.058520 28 C -0.322631 29 C -0.432337 30 C 0.745145 31 C -0.659476 32 H 0.062313 33 H 0.160853 34 H 0.099355 35 H 0.060721 36 H 0.044516 37 H 0.070170 38 H 0.479306 39 H 0.050622 40 H 0.071487 41 H 0.067139 42 H 0.030742 43 H 0.025593 44 H 0.024330 45 H 0.015198 46 H -0.027719 47 H 0.077514 48 H 0.086086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.464858 2 F -0.314706 3 F -0.338708 4 O -0.142868 5 N 0.365267 6 N -0.218860 7 N -0.444721 8 N -0.441164 9 N -0.294140 10 C 0.196823 11 C 0.089397 12 C -0.020274 13 C 0.176421 14 C -0.166618 15 C 0.901680 16 C 0.249558 17 C 0.067673 18 C -0.065994 19 C 0.081037 20 C -0.136780 21 C 0.369486 22 C 0.506769 23 C -0.217184 24 C 0.732871 25 C 0.261976 26 C -0.140144 27 C -0.086239 28 C -0.245117 29 C -0.346252 30 C 0.745145 31 C -0.659476 Electronic spatial extent (au): = 17417.5249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3507 Y= -3.7720 Z= 5.9657 Tot= 8.8571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -265.9614 YY= -196.3599 ZZ= -170.2051 XY= -6.0710 XZ= 27.6056 YZ= -6.8599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1193 YY= 14.4822 ZZ= 40.6371 XY= -6.0710 XZ= 27.6056 YZ= -6.8599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -638.5085 YYY= -1.2519 ZZZ= -30.8006 XYY= 16.7721 XXY= -155.5598 XXZ= 250.1181 XZZ= -29.9722 YZZ= 14.2089 YYZ= -36.0706 XYZ= 27.3789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27216.6152 YYYY= -3165.7474 ZZZZ= -1984.6988 XXXY= -860.0663 XXXZ= 1748.9335 YYYX= 389.4163 YYYZ= 26.7953 ZZZX= 55.8793 ZZZY= 147.7937 XXYY= -4071.5618 XXZZ= -3528.0839 YYZZ= -842.5329 XXYZ= 83.8447 YYXZ= 72.5419 ZZXY= -61.2195 N-N= 3.093881055311D+03 E-N=-1.039595133182D+04 KE= 1.790004419830D+03 1\1\GINC-JACEK-WORKSTATION\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p)\C22H17F 2N5O1S1\JACOL\12-Jun-2023\0\\# CAM-B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=methanol)\\Ravuconazole_Conformer3D_COMP OUND_CID_467825_CAM_opt_methanol_UV\\0,1\S,0,0.749582,-1.738094,2.5647 65\F,0,-3.544613,-1.105107,1.739204\F,0,-7.011508,-1.098744,-1.40032\O ,0,-0.865882,0.262621,-1.275332\N,0,-2.119358,2.042126,0.699857\N,0,1. 542307,-1.026014,0.240342\N,0,-1.827978,2.733484,-0.426789\N,0,-3.4673 96,3.76335,0.717528\N,0,8.635118,0.982754,-1.647715\C,0,-1.555835,-0.2 20857,-0.145829\C,0,-0.890782,-1.571788,0.26015\C,0,-1.422896,0.804007 ,1.003792\C,0,-3.034746,-0.459519,-0.480188\C,0,-0.808102,-2.532784,-0 .929746\C,0,0.47562,-1.396287,0.874075\C,0,-3.959077,-0.887489,0.46843 7\C,0,-3.520867,-0.259083,-1.771017\C,0,2.648504,-0.982259,1.065142\C, 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S64L-G09RevD.01\HF=-1795.2126867\RMSD=3.890e-09\PG=C01 [X(C22H17F2N5O1 S1)]\\@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 2 days 8 hours 23 minutes 40.7 seconds. File lengths (MBytes): RWF= 2330 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 12 22:50:06 2023.