Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_methanol_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-76916.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= 76918. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 27-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=5000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_methanol_UV.chk ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=m ethanol) ---------------------------------------------------------------------- 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=3,74=-13/1,2,3,8; 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_PBE1PBE_opt_methanol_UV -------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75057 -1.70177 2.56132 F -3.56425 -1.13566 1.72842 F -6.9988 -1.09281 -1.44357 O -0.86475 0.29628 -1.24996 N -2.13552 2.03195 0.74224 N 1.55093 -1.02004 0.22714 N -1.83347 2.73998 -0.36625 N -3.51526 3.72988 0.75907 N 8.6592 0.91195 -1.67796 C -1.55488 -0.20705 -0.13518 C -0.88413 -1.56026 0.25516 C -1.43397 0.79878 1.03237 C -3.02992 -0.45065 -0.47613 C -0.80161 -2.5047 -0.94517 C 0.47967 -1.38192 0.86532 C -3.96232 -0.89876 0.46 C -3.50782 -0.23245 -1.76978 C 2.6509 -0.96576 1.05294 C -5.29701 -1.12208 0.16693 C -4.83894 -0.44269 -2.11511 C -3.13976 2.6326 1.3969 C 2.40211 -1.30461 2.35996 C -5.71246 -0.8845 -1.13438 C 3.9477 -0.5667 0.48819 C -2.69074 3.74595 -0.31301 C 5.11092 -0.51916 1.27104 C 4.03329 -0.22239 -0.86855 C 6.32294 -0.13993 0.71996 C 5.24046 0.15836 -1.43143 C 6.39471 0.20181 -0.63826 C 7.64303 0.59331 -1.21145 H -1.52546 -2.01217 1.01808 H -0.37678 1.02978 1.18657 H -1.85013 0.39241 1.95414 H -0.14659 -2.08713 -1.71125 H -1.79258 -2.66523 -1.37742 H -0.40145 -3.47265 -0.63268 H -1.06635 1.25018 -1.3059 H -2.80165 0.10503 -2.52001 H -5.98406 -1.46884 0.92953 H -5.1975 -0.27019 -3.12357 H -3.55247 2.24663 2.31869 H 3.08473 -1.34436 3.19673 H -2.71211 4.51393 -1.07414 H 5.07642 -0.78155 2.32316 H 3.13489 -0.25786 -1.47423 H 7.21626 -0.10705 1.33436 H 5.29563 0.42293 -2.48207 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750570 -1.701767 2.561315 2 9 0 -3.564248 -1.135661 1.728422 3 9 0 -6.998800 -1.092807 -1.443565 4 8 0 -0.864751 0.296283 -1.249956 5 7 0 -2.135523 2.031954 0.742244 6 7 0 1.550926 -1.020042 0.227142 7 7 0 -1.833466 2.739982 -0.366245 8 7 0 -3.515255 3.729879 0.759069 9 7 0 8.659198 0.911954 -1.677958 10 6 0 -1.554881 -0.207053 -0.135184 11 6 0 -0.884128 -1.560260 0.255157 12 6 0 -1.433973 0.798780 1.032368 13 6 0 -3.029925 -0.450649 -0.476127 14 6 0 -0.801606 -2.504702 -0.945168 15 6 0 0.479666 -1.381921 0.865319 16 6 0 -3.962320 -0.898760 0.460003 17 6 0 -3.507815 -0.232451 -1.769784 18 6 0 2.650897 -0.965755 1.052943 19 6 0 -5.297008 -1.122084 0.166930 20 6 0 -4.838941 -0.442694 -2.115110 21 6 0 -3.139759 2.632602 1.396897 22 6 0 2.402111 -1.304613 2.359956 23 6 0 -5.712463 -0.884501 -1.134380 24 6 0 3.947697 -0.566701 0.488187 25 6 0 -2.690743 3.745945 -0.313011 26 6 0 5.110917 -0.519162 1.271037 27 6 0 4.033288 -0.222391 -0.868546 28 6 0 6.322942 -0.139931 0.719962 29 6 0 5.240457 0.158363 -1.431431 30 6 0 6.394712 0.201808 -0.638260 31 6 0 7.643026 0.593305 -1.211447 32 1 0 -1.525464 -2.012166 1.018082 33 1 0 -0.376783 1.029778 1.186567 34 1 0 -1.850132 0.392414 1.954141 35 1 0 -0.146594 -2.087129 -1.711249 36 1 0 -1.792578 -2.665229 -1.377418 37 1 0 -0.401449 -3.472650 -0.632676 38 1 0 -1.066352 1.250175 -1.305897 39 1 0 -2.801648 0.105033 -2.520013 40 1 0 -5.984064 -1.468844 0.929527 41 1 0 -5.197500 -0.270192 -3.123573 42 1 0 -3.552467 2.246634 2.318692 43 1 0 3.084733 -1.344359 3.196727 44 1 0 -2.712113 4.513928 -1.074137 45 1 0 5.076420 -0.781548 2.323161 46 1 0 3.134892 -0.257857 -1.474228 47 1 0 7.216262 -0.107051 1.334357 48 1 0 5.295632 0.422929 -2.482069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430783 0.000000 3 F 8.744291 4.675413 0.000000 4 O 4.596439 4.267140 6.292346 0.000000 5 N 5.057591 3.612144 6.180077 2.931941 0.000000 6 N 2.560016 5.332187 8.711738 3.122503 4.813514 7 N 5.914134 4.733270 6.521623 2.773269 1.349552 8 N 7.137796 4.961404 6.343893 4.780265 2.187897 9 N 9.346088 12.853357 15.787555 9.553420 11.119253 10 C 3.849725 2.893596 5.668569 1.404401 2.473899 11 C 2.830305 3.087691 6.363441 2.390082 3.835003 12 C 3.655495 2.960511 6.377746 2.405311 1.448124 13 C 5.008342 2.369552 4.135248 2.417581 2.906493 14 C 3.917828 4.080998 6.375505 2.818226 5.020751 15 C 1.747024 4.142322 7.832112 3.016325 4.302198 16 C 5.222228 1.350359 3.589072 3.734571 3.464958 17 C 6.249092 3.613367 3.610209 2.745099 3.649795 18 C 2.535378 6.254052 9.968217 4.388150 5.656201 19 C 6.530108 2.332573 2.343213 4.864590 4.502658 20 C 7.395732 4.108258 2.353425 4.133856 4.647238 21 C 5.939468 3.806561 6.069522 4.199986 1.340835 22 C 1.710516 6.002068 10.143410 5.125107 5.860017 23 C 7.489785 3.587972 1.339272 4.990784 4.982161 24 C 3.975909 7.634868 11.128084 5.188982 6.619903 25 C 7.055633 5.362885 6.576551 4.014011 2.087965 26 C 4.698510 8.709062 12.423501 6.536740 7.700565 27 C 4.972800 8.080895 11.081301 4.940170 6.762466 28 C 6.072993 9.988243 13.529879 7.465507 8.732881 29 C 6.289769 9.443622 12.303048 6.109462 7.914562 30 C 6.761451 10.323318 13.480011 7.285801 8.832901 31 C 8.185783 11.714740 14.740418 8.513047 10.075050 32 H 2.767354 2.330125 6.071436 3.302949 4.099166 33 H 3.259171 3.891358 7.434653 2.590902 2.072425 34 H 3.393804 2.307413 6.345004 3.353573 2.058697 35 H 4.382717 4.941355 6.929146 2.531638 5.190598 36 H 4.786385 3.889040 5.438900 3.106069 5.164698 37 H 3.829459 4.586894 7.060187 3.847147 5.932797 38 H 5.193313 4.597694 6.379848 0.976567 2.439095 39 H 6.457761 4.491111 4.495514 2.324046 3.846956 40 H 6.933418 2.569972 2.608191 5.837224 5.205951 41 H 8.351461 5.192148 2.596884 4.754372 5.442437 42 H 5.845072 3.433435 6.097840 4.874724 2.130494 43 H 2.445364 6.812373 11.102848 6.169532 6.683940 44 H 7.990091 6.363830 7.067364 4.607840 3.129200 45 H 4.429052 8.668348 12.652907 7.016153 7.901089 46 H 4.904638 7.477030 10.168077 4.044071 6.158998 47 H 6.771537 10.836638 14.517457 8.493770 9.611546 48 H 7.113905 9.932518 12.430970 6.283666 8.258766 6 7 8 9 10 6 N 0.000000 7 N 5.093525 0.000000 8 N 6.964976 2.252697 0.000000 9 N 7.608518 10.731182 12.731736 0.000000 10 C 3.230831 2.969177 4.488005 10.390368 0.000000 11 C 2.494415 4.447411 5.929783 10.046086 1.559950 12 C 3.586938 2.425691 3.605242 10.451353 1.545800 13 C 4.669367 3.409357 4.386122 11.829484 1.533407 14 C 3.018763 5.376486 7.009873 10.085501 2.550037 15 C 1.298393 4.884405 6.488542 8.867630 2.553567 16 C 5.519494 4.295946 4.659786 12.928738 2.574581 17 C 5.495350 3.689000 4.700554 12.221060 2.546863 18 C 1.376528 5.987996 7.756080 6.861727 4.435746 19 C 6.848959 5.214974 5.202578 14.223804 3.864204 20 C 6.830071 4.713898 5.236737 13.572985 3.841964 21 C 6.059097 2.196953 1.323570 12.313844 3.594823 22 C 2.313956 6.459956 7.932476 7.769753 4.805013 23 C 7.391139 5.364096 5.450264 14.493701 4.329297 24 C 2.453197 6.714615 8.615662 5.392295 5.549442 25 C 6.402980 1.322770 1.352566 11.777765 4.116795 26 C 3.743546 7.843925 9.629502 4.830628 6.819658 27 C 2.828233 6.591416 8.674680 4.831245 5.636106 28 C 4.877459 8.717840 10.571995 3.509213 7.924385 29 C 4.213329 7.605246 9.706519 3.509482 6.927511 30 C 5.069921 8.615058 10.611657 2.590980 7.975982 31 C 6.464218 9.753281 11.757052 1.162659 9.295182 32 H 3.327773 4.959248 6.082552 10.933730 2.142270 33 H 2.972931 2.730924 4.162128 9.479891 2.159790 34 H 4.067524 3.300840 3.916568 11.131401 2.193584 35 H 2.788836 5.287303 7.161559 9.302558 2.828770 36 H 4.057126 5.499132 6.959138 11.051072 2.764466 37 H 3.250591 6.381101 7.969264 10.119916 3.498861 38 H 3.788699 1.921181 4.050943 9.738539 1.932031 39 H 5.268544 3.538227 4.939749 11.520033 2.709102 40 H 7.580953 6.051504 5.757673 15.062945 4.726879 41 H 7.571712 5.289681 5.822837 13.981965 4.712020 42 H 6.410177 3.226026 2.152632 12.918179 4.004053 43 H 3.358002 7.318831 8.674671 7.741328 5.824184 44 H 7.105748 2.102383 2.149515 11.943430 4.950604 45 H 4.108440 8.208569 9.829356 5.631447 7.095608 46 H 2.446331 5.907558 8.069331 5.650480 4.877457 47 H 5.844272 9.638217 11.411330 3.492059 8.893959 48 H 4.841984 7.789062 9.953523 3.492752 7.268719 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523977 2.526597 0.000000 14 C 1.529562 3.901734 3.066682 0.000000 15 C 1.504672 2.906093 3.870914 2.485992 0.000000 16 C 3.155124 3.098674 1.395171 3.813616 4.486532 17 C 3.570322 3.635425 1.396258 3.628592 4.915796 18 C 3.672370 4.449738 5.905517 4.275580 2.218703 19 C 4.435458 4.400198 2.450309 4.832912 5.824536 20 C 4.744224 4.800175 2.441079 4.681956 6.168686 21 C 4.896073 2.530907 3.609255 6.110984 5.431317 22 C 3.910870 4.571902 6.187054 4.756875 2.436331 23 C 5.069545 5.082687 2.795985 5.174685 6.526001 24 C 4.938420 5.578803 7.044897 5.325996 3.582464 25 C 5.634047 3.474953 4.213437 6.560415 6.142879 26 C 6.168992 6.680533 8.326499 6.619053 4.728366 27 C 5.218580 5.877687 7.077787 5.347057 4.120561 28 C 7.360383 7.819751 9.434156 7.689212 5.975579 29 C 6.580941 7.143420 8.347618 6.620792 5.505694 30 C 7.542187 8.027184 9.448586 7.694568 6.305293 31 C 8.916340 9.352478 10.749066 8.998909 7.715452 32 H 1.094342 2.812471 2.633325 2.149631 2.107390 33 H 2.798789 1.093064 3.463434 4.149376 2.579340 34 H 2.762724 1.089948 2.829995 4.230683 3.124381 35 H 2.165248 4.184883 3.537964 1.091003 2.743761 36 H 2.170608 4.234976 2.692159 1.092993 3.440907 37 H 2.162975 4.699318 4.008227 1.093023 2.718731 38 H 3.220037 2.409644 2.727075 3.781444 3.745968 39 H 3.761868 3.869267 2.130343 3.645685 4.943534 40 H 5.145141 5.084882 3.426299 5.607616 6.464633 41 H 5.628967 5.707774 3.426356 5.390952 7.026906 42 H 5.086320 2.870353 3.919107 6.387113 5.615764 43 H 4.944826 5.449422 7.188715 5.797010 3.496176 44 H 6.481073 4.457951 5.010553 7.275152 6.979253 45 H 6.356978 6.822668 8.582444 6.942797 4.859619 46 H 4.565035 5.317333 6.248067 4.563358 3.713115 47 H 8.300169 8.702775 10.410584 8.673590 6.872191 48 H 7.043783 7.601323 8.608243 6.936094 6.136450 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640083 6.814342 0.000000 19 C 1.384615 2.782718 7.998666 0.000000 20 C 2.758200 1.391168 8.149100 2.424686 0.000000 21 C 3.744983 4.286241 6.826286 4.501579 4.967782 22 C 6.654361 7.289136 1.372954 8.007441 8.555814 23 C 2.367543 2.385242 8.645043 1.386527 1.385664 24 C 7.917034 7.797103 1.469654 9.266943 9.165017 25 C 4.877268 4.314792 7.252521 5.542623 5.040537 26 C 9.117319 9.143923 2.509723 10.483676 10.510543 27 C 8.133404 7.594772 2.481071 9.430593 8.962081 28 C 10.316492 10.141557 3.778462 11.674490 11.520283 29 C 9.454424 8.763531 3.760529 10.734639 10.120422 30 C 10.473087 9.976421 4.270775 11.793953 11.348631 31 C 11.819647 11.195306 5.699077 13.125813 12.557444 32 H 2.736675 3.856073 4.305599 3.967524 4.822786 33 H 4.135605 4.487382 3.628616 5.466149 5.742830 34 H 2.891525 4.123832 4.787070 4.167587 5.117537 35 H 4.548222 3.839409 4.089522 5.566474 4.988526 36 H 3.347284 3.002399 5.342222 4.128842 3.842418 37 H 4.527545 4.630487 4.294491 5.489174 5.574009 38 H 4.015340 2.893806 4.928733 5.069051 4.213438 39 H 3.351903 1.084164 6.606273 3.866820 2.148142 40 H 2.152417 3.866104 8.650484 1.083440 3.410880 41 H 3.842237 2.165457 8.917647 3.400446 1.084121 42 H 3.676440 4.781578 7.099527 4.361395 5.342855 43 H 7.572924 8.328521 2.219767 8.915305 9.581922 44 H 5.763141 4.862631 7.956964 6.323493 5.493189 45 H 9.229513 9.525901 2.744184 10.600628 10.868646 46 H 7.383930 6.649327 2.668701 8.633494 8.001682 47 H 11.240640 11.165001 4.653936 12.608533 12.543500 48 H 9.803689 8.856498 4.628107 11.027615 10.178091 21 22 23 24 25 21 C 0.000000 22 C 6.865964 0.000000 23 C 5.039463 8.844953 0.000000 24 C 7.829005 2.537099 9.800633 0.000000 25 C 2.089242 7.654414 5.589854 7.956741 0.000000 26 C 8.833069 3.023294 11.093469 1.402924 9.031403 27 C 8.045857 3.775602 9.771833 1.402355 7.827445 28 C 9.883718 4.406697 12.200162 2.424385 9.869832 29 C 9.184188 4.956927 11.006465 2.425259 8.776420 30 C 10.047724 5.215311 12.165931 2.801316 9.757673 31 C 11.279656 6.619985 13.437222 4.229637 10.841269 32 H 4.931868 4.210357 4.841041 5.685565 6.023747 33 H 3.201144 3.814246 6.125418 4.662361 3.870492 34 H 2.644258 4.596320 5.107551 6.056711 4.134341 35 H 6.394957 4.866512 5.723460 4.890035 6.515560 36 H 6.130150 5.780541 4.312257 6.390232 6.560702 37 H 6.992254 4.638554 5.929342 5.349387 7.579655 38 H 3.676305 5.656470 5.115917 5.626763 3.139002 39 H 4.673875 7.271885 3.372240 7.419848 4.259037 40 H 5.013020 8.508879 2.162160 9.982411 6.291573 41 H 5.752839 9.428319 2.144633 9.837040 5.505674 42 H 1.081205 6.933257 5.137441 8.216938 3.149026 43 H 7.602625 1.080619 9.816344 2.947142 8.460826 44 H 3.135008 8.473706 6.176469 8.520957 1.081465 45 H 8.945389 2.725230 11.329836 2.165018 9.368907 46 H 7.481267 4.041489 8.876028 2.146418 7.163580 47 H 10.712459 5.065773 13.185258 3.407462 10.756772 48 H 9.543839 5.899328 11.167085 3.408624 8.917928 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384379 2.787951 0.000000 29 C 2.789113 1.385305 2.426777 0.000000 30 C 2.411087 2.410249 1.402392 1.401182 0.000000 31 C 3.716435 3.716605 2.451652 2.451511 1.428321 32 H 6.806952 6.136969 8.074133 7.515916 8.388941 33 H 5.702736 5.023957 6.817056 6.258327 7.061775 34 H 7.053638 6.554401 8.282857 7.860873 8.644902 35 H 6.244515 4.653903 7.180339 5.843017 7.012790 36 H 7.699231 6.337754 8.754302 7.578863 8.706203 37 H 6.537078 5.503336 7.625882 6.756728 7.725897 38 H 6.923135 5.325979 7.787051 6.401848 7.563881 39 H 8.796043 7.039240 9.685845 8.115621 9.387406 40 H 11.140787 10.253490 12.380320 11.584982 12.589008 41 H 11.208838 9.502362 12.145382 10.582908 11.865030 42 H 9.154312 8.590591 10.284714 9.784672 10.576921 43 H 2.914559 4.322616 4.251001 5.322139 5.296576 44 H 9.593312 8.244721 10.320340 9.074248 10.085565 45 H 1.084897 3.404082 2.129727 3.873926 3.387462 46 H 3.392556 1.084077 3.871955 2.146736 3.396551 47 H 2.146234 3.872649 1.084704 3.409374 2.159064 48 H 3.873946 2.147884 3.409572 1.084841 2.157893 31 32 33 34 35 31 C 0.000000 32 H 9.788794 0.000000 33 H 8.382023 3.255960 0.000000 34 H 10.009064 2.600696 1.779371 0.000000 35 H 8.253042 3.058782 4.262093 4.741862 0.000000 36 H 9.983798 2.497251 4.715037 4.522364 1.776206 37 H 9.032195 2.474151 4.856142 4.871245 1.774243 38 H 8.734624 4.031691 2.595469 3.460912 3.485378 39 H 10.537645 4.316167 4.524805 4.583233 3.536804 40 H 13.947538 4.492455 6.144166 4.647958 6.436772 41 H 13.010802 5.802726 6.595949 6.117769 5.550457 42 H 11.854722 4.892617 3.584329 2.543418 6.828023 43 H 6.630579 5.142604 4.653962 5.377108 5.922956 44 H 11.073348 6.955244 4.764856 5.186555 7.110679 45 H 4.579426 6.841237 5.857488 7.035018 6.727621 46 H 4.595302 5.568494 4.590174 6.084984 3.764381 47 H 2.674648 8.952501 7.679099 9.101269 8.210242 48 H 2.674653 8.044134 6.782584 8.410876 6.042547 36 37 38 39 40 36 H 0.000000 37 H 1.772515 0.000000 38 H 3.982827 4.816679 0.000000 39 H 3.161977 4.703489 2.407630 0.000000 40 H 4.931723 6.133621 6.047650 4.950170 0.000000 41 H 4.514283 6.281911 4.762546 2.499037 4.299194 42 H 6.394125 7.165870 4.506811 5.344460 4.652657 43 H 6.815839 5.598876 6.651070 8.332547 9.348731 44 H 7.244158 8.325832 3.662557 4.640790 7.107313 45 H 8.026560 6.781302 7.418329 9.290119 11.169105 46 H 5.484959 4.852712 4.466872 6.038863 9.507885 47 H 9.749728 8.557219 8.798562 10.735906 13.276557 48 H 7.810230 7.145105 6.522466 8.103607 11.935214 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473558 7.597276 0.000000 44 H 5.767594 4.166306 9.282415 0.000000 45 H 11.639666 9.144813 2.246484 10.012240 0.000000 46 H 8.494071 8.085758 4.795917 7.557610 4.296969 47 H 13.190953 11.066810 4.697753 11.212802 2.451857 48 H 10.535548 10.230448 6.345085 9.101787 4.958735 46 47 48 46 H 0.000000 47 H 4.956659 0.000000 48 H 2.479518 4.305207 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): 0.2760240 0.0623323 0.0596374 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 3094.4213030043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.15D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.04D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2269 2055. Error on total polarization charges = 0.02096 SCF Done: E(RPBE1PBE) = -1794.14459260 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0033 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= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. 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 0.12628339D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2269 2055. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 15 New state 10 was old state 18 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 5 New state 8 was old state 9 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 NNew 4 Iteration 8 Dimension 142 NMult 138 NNew 4 Iteration 9 Dimension 144 NMult 142 NNew 2 Convergence on energies, max DE= 4.09D-06. *********************************************************************** 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 -2.3594 -0.6790 1.1320 7.3093 0.7346 2 -0.6157 0.0222 -0.2722 0.4536 0.0512 3 0.7965 0.1462 -0.1379 0.6748 0.0808 4 -0.6648 0.0244 -0.0661 0.4469 0.0543 5 -0.4572 -0.0494 0.0825 0.2182 0.0270 6 0.2489 0.1379 -0.3910 0.2338 0.0302 7 0.7151 0.0892 -0.0270 0.5200 0.0673 8 -0.3711 -0.2706 0.7514 0.7756 0.1024 9 0.4730 -0.0574 0.1051 0.2381 0.0319 10 0.2362 -0.0697 0.1264 0.0766 0.0103 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3555 0.1022 -0.1708 0.1660 0.7340 2 0.1037 -0.0040 0.0464 0.0129 0.0509 3 -0.1430 -0.0264 0.0245 0.0218 0.0808 4 0.1215 -0.0046 0.0132 0.0150 0.0547 5 0.0849 0.0086 -0.0153 0.0075 0.0271 6 -0.0482 -0.0269 0.0768 0.0089 0.0307 7 -0.1393 -0.0173 0.0043 0.0197 0.0677 8 0.0738 0.0533 -0.1491 0.0305 0.1028 9 -0.0945 0.0091 -0.0212 0.0095 0.0314 10 -0.0486 0.0169 -0.0244 0.0032 0.0107 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1326 1.5850 1.2059 2 -0.2071 0.4698 0.3314 3 0.1173 -0.5092 -0.4627 4 -0.2307 0.9322 0.4586 5 0.1543 0.4121 0.2467 6 0.0409 -0.5419 -0.3297 7 0.0960 -0.7668 -0.4276 8 -0.0898 1.9291 0.6532 9 -0.0781 0.1094 -0.0384 10 0.2691 0.2592 -0.2683 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.3463 -0.3169 -0.5100 0.6278 -1.1993 0.2969 2 0.5389 -0.0448 0.2020 -0.0345 0.0495 -0.1619 3 -1.3998 0.0959 -0.0353 -0.1609 0.4469 0.0123 4 -0.4253 -0.0688 0.4918 0.0273 -0.7443 -0.3170 5 0.8297 -0.0126 0.0221 0.0782 -0.2739 -0.0927 6 -1.4548 0.1246 -0.1165 -0.1915 0.1483 -0.0397 7 -0.8349 0.0306 0.0684 -0.1771 0.7902 0.0310 8 1.0186 -0.1245 -0.0215 0.3448 -1.3467 0.1107 9 -0.9874 -0.0241 -0.0383 -0.0497 -0.2372 0.0348 10 -0.5521 0.1035 -0.0696 -0.0524 -0.2669 -0.0071 <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 -67.2029 126.5662 -44.6310 4.9108 89.78 2 25.2625 -44.5270 -14.1189 -11.1278 96.60 3 19.5672 -51.0616 -26.3426 -19.2790 98.20 4 -2.5203 -118.0313 18.6679 -33.9612 101.64 5 1.7284 5.0647 42.2926 16.3619 72.91 6 -39.1423 -19.4695 12.2293 -15.4608 102.21 7 44.4307 -34.1433 -17.2244 -2.3123 90.88 8 46.2631 -79.3523 29.0382 -1.3503 90.18 9 8.8356 6.7785 16.7191 10.7777 47.46 10 29.2901 -13.0527 -23.7085 -2.4904 94.67 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) 1 221.1632 761.0862 -965.3542 5.6318 2 -90.1621 -7.3780 63.7903 -11.2499 3 -66.0762 52.6426 -45.1072 -19.5136 4 -108.4436 -16.0786 21.4444 -34.3593 5 49.8683 14.4113 -14.3862 16.6312 6 -7.2033 52.8442 -91.1723 -15.1771 7 -48.5427 48.3675 -8.1704 -2.7819 8 -23.5715 369.1465 -347.1115 -0.5122 9 26.1303 4.4376 2.8547 11.1409 10 -44.9513 12.7730 23.9825 -2.7319 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8387 -0.0694 -0.1933 1.1014 0.7343 2 -0.0639 -0.0001 -0.0126 0.0766 0.0510 3 -0.1139 -0.0039 -0.0034 0.1212 0.0808 4 -0.0808 -0.0001 -0.0009 0.0817 0.0545 5 -0.0388 -0.0004 -0.0013 0.0405 0.0270 6 -0.0120 -0.0037 -0.0300 0.0457 0.0305 7 -0.0996 -0.0015 -0.0001 0.1013 0.0675 8 -0.0274 -0.0144 -0.1120 0.1539 0.1026 9 -0.0447 -0.0005 -0.0022 0.0475 0.0316 10 -0.0115 -0.0012 -0.0031 0.0157 0.0105 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1020 eV 302.26 nm f=0.7346 =0.000 113 -> 114 0.69990 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.99384819 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 4.6041 eV 269.29 nm f=0.0512 =0.000 110 -> 114 -0.37591 113 -> 115 0.55223 113 -> 117 -0.16349 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8868 eV 253.71 nm f=0.0808 =0.000 108 -> 114 0.16188 109 -> 114 0.12151 112 -> 114 0.65810 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9608 eV 249.93 nm f=0.0543 =0.000 107 -> 114 0.14272 109 -> 114 -0.11258 110 -> 114 0.38133 113 -> 115 0.39014 113 -> 117 0.32332 113 -> 118 0.14175 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0411 eV 245.95 nm f=0.0270 =0.000 106 -> 114 0.15763 108 -> 114 0.41102 109 -> 114 0.45783 112 -> 114 -0.20464 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.2734 eV 235.11 nm f=0.0302 =0.000 107 -> 114 0.10214 111 -> 114 0.43202 111 -> 115 -0.11060 111 -> 117 -0.13402 111 -> 118 0.17610 112 -> 116 -0.33205 113 -> 116 -0.30442 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2857 eV 234.56 nm f=0.0673 =0.000 107 -> 114 0.16527 108 -> 114 0.11441 111 -> 114 0.45771 111 -> 118 -0.16824 112 -> 116 0.29696 113 -> 116 0.24805 113 -> 117 0.15183 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3894 eV 230.05 nm f=0.1024 =0.000 107 -> 114 -0.29714 110 -> 114 0.36620 111 -> 114 0.27562 113 -> 115 0.10866 113 -> 116 0.18113 113 -> 117 -0.32332 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4716 eV 226.59 nm f=0.0319 =0.000 107 -> 114 0.19156 108 -> 114 0.11180 109 -> 114 -0.12039 111 -> 118 0.10309 112 -> 116 -0.20548 113 -> 116 0.34513 113 -> 118 0.14971 113 -> 120 -0.29561 113 -> 121 -0.25988 113 -> 122 0.15891 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4976 eV 225.52 nm f=0.0103 =0.000 112 -> 116 -0.19128 113 -> 116 0.35422 113 -> 119 0.21602 113 -> 120 0.35867 113 -> 121 0.25916 113 -> 122 -0.15582 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.06863 -24.80320 -24.79819 -19.21308 -14.49104 Alpha occ. eigenvalues -- -14.42809 -14.39537 -14.39464 -14.39237 -10.33327 Alpha occ. eigenvalues -- -10.32949 -10.31945 -10.30548 -10.30378 -10.28636 Alpha occ. eigenvalues -- -10.28420 -10.28037 -10.27953 -10.27939 -10.26859 Alpha occ. eigenvalues -- -10.26617 -10.25914 -10.25682 -10.25614 -10.25548 Alpha occ. eigenvalues -- -10.24933 -10.24919 -10.24887 -10.24473 -10.24302 Alpha occ. eigenvalues -- -10.21629 -8.05173 -5.98809 -5.98457 -5.98223 Alpha occ. eigenvalues -- -1.28430 -1.28130 -1.13776 -1.07795 -1.01276 Alpha occ. eigenvalues -- -0.95443 -0.95154 -0.91530 -0.91428 -0.89056 Alpha occ. eigenvalues -- -0.85937 -0.83881 -0.83227 -0.80521 -0.79783 Alpha occ. eigenvalues -- -0.79730 -0.77735 -0.75906 -0.70327 -0.68770 Alpha occ. eigenvalues -- -0.67050 -0.66901 -0.66762 -0.65584 -0.63548 Alpha occ. eigenvalues -- -0.62968 -0.61518 -0.60073 -0.58689 -0.57443 Alpha occ. eigenvalues -- -0.56959 -0.56393 -0.55154 -0.54285 -0.52571 Alpha occ. eigenvalues -- -0.52405 -0.51528 -0.50611 -0.50180 -0.50070 Alpha occ. eigenvalues -- -0.48992 -0.48293 -0.47419 -0.47278 -0.46388 Alpha occ. eigenvalues -- -0.46272 -0.45882 -0.45550 -0.45297 -0.44778 Alpha occ. eigenvalues -- -0.43708 -0.42692 -0.42569 -0.41822 -0.41357 Alpha occ. eigenvalues -- -0.40220 -0.40104 -0.39427 -0.39047 -0.38599 Alpha occ. eigenvalues -- -0.38539 -0.38441 -0.37971 -0.37656 -0.36766 Alpha occ. eigenvalues -- -0.35993 -0.35027 -0.32816 -0.31998 -0.31711 Alpha occ. eigenvalues -- -0.31437 -0.30383 -0.29799 -0.29429 -0.29140 Alpha occ. eigenvalues -- -0.28462 -0.27114 -0.24692 Alpha virt. eigenvalues -- -0.07449 -0.04083 -0.02882 -0.02403 -0.01657 Alpha virt. eigenvalues -- -0.01349 -0.00307 -0.00168 0.00755 0.01061 Alpha virt. eigenvalues -- 0.01462 0.01568 0.01969 0.02107 0.02177 Alpha virt. eigenvalues -- 0.02681 0.03024 0.03152 0.03335 0.03466 Alpha virt. eigenvalues -- 0.03892 0.04068 0.04832 0.05195 0.05298 Alpha virt. eigenvalues -- 0.05580 0.05818 0.05912 0.06077 0.06783 Alpha virt. eigenvalues -- 0.07075 0.07508 0.07568 0.08018 0.08326 Alpha virt. eigenvalues -- 0.08442 0.08508 0.09001 0.09239 0.09636 Alpha virt. eigenvalues -- 0.09829 0.10133 0.10307 0.10593 0.11110 Alpha virt. eigenvalues -- 0.11257 0.11402 0.11558 0.11891 0.12018 Alpha virt. eigenvalues -- 0.12074 0.12362 0.12592 0.12673 0.12988 Alpha virt. eigenvalues -- 0.13045 0.13241 0.13254 0.13419 0.13667 Alpha virt. eigenvalues -- 0.13867 0.13898 0.13967 0.14271 0.14584 Alpha virt. eigenvalues -- 0.14693 0.14793 0.15090 0.15324 0.15496 Alpha virt. eigenvalues -- 0.15722 0.16031 0.16143 0.16592 0.16675 Alpha virt. eigenvalues -- 0.16846 0.16961 0.17148 0.17397 0.17566 Alpha virt. eigenvalues -- 0.17725 0.18072 0.18321 0.18443 0.18655 Alpha virt. eigenvalues -- 0.18667 0.19062 0.19252 0.19448 0.19667 Alpha virt. eigenvalues -- 0.19933 0.20114 0.20303 0.20480 0.20812 Alpha virt. eigenvalues -- 0.21055 0.21137 0.21556 0.21634 0.21843 Alpha virt. eigenvalues -- 0.22314 0.22514 0.22986 0.23206 0.23244 Alpha virt. eigenvalues -- 0.23591 0.23639 0.23936 0.24140 0.24380 Alpha virt. eigenvalues -- 0.24504 0.24781 0.24984 0.25184 0.25342 Alpha virt. eigenvalues -- 0.25441 0.26010 0.26284 0.26455 0.26502 Alpha virt. eigenvalues -- 0.26789 0.26925 0.27133 0.27254 0.27460 Alpha virt. eigenvalues -- 0.27550 0.27787 0.28121 0.28345 0.28596 Alpha virt. eigenvalues -- 0.28667 0.28865 0.29068 0.29267 0.29535 Alpha virt. eigenvalues -- 0.29994 0.30129 0.30167 0.30478 0.31053 Alpha virt. eigenvalues -- 0.31108 0.31179 0.31336 0.31647 0.32147 Alpha virt. eigenvalues -- 0.32213 0.32673 0.32991 0.33197 0.33400 Alpha virt. eigenvalues -- 0.33771 0.34234 0.34353 0.34472 0.34926 Alpha virt. eigenvalues -- 0.35298 0.35395 0.35659 0.36027 0.36273 Alpha virt. eigenvalues -- 0.36641 0.36929 0.37327 0.37559 0.37684 Alpha virt. eigenvalues -- 0.37886 0.38091 0.38492 0.38757 0.39467 Alpha virt. eigenvalues -- 0.39724 0.40064 0.40127 0.40469 0.40790 Alpha virt. eigenvalues -- 0.41008 0.41114 0.41470 0.41614 0.42061 Alpha virt. eigenvalues -- 0.42530 0.42707 0.42920 0.43390 0.43615 Alpha virt. eigenvalues -- 0.43920 0.44323 0.44610 0.44746 0.45283 Alpha virt. eigenvalues -- 0.45785 0.45952 0.46408 0.46770 0.46893 Alpha virt. eigenvalues -- 0.47112 0.47583 0.47678 0.48090 0.48425 Alpha virt. eigenvalues -- 0.48624 0.48793 0.49375 0.49755 0.49848 Alpha virt. eigenvalues -- 0.50865 0.50926 0.51164 0.51284 0.51971 Alpha virt. eigenvalues -- 0.52322 0.52691 0.53288 0.53413 0.53807 Alpha virt. eigenvalues -- 0.54295 0.54746 0.54881 0.55040 0.55595 Alpha virt. eigenvalues -- 0.55971 0.56267 0.56597 0.56804 0.57111 Alpha virt. eigenvalues -- 0.57620 0.57729 0.58024 0.58864 0.59134 Alpha virt. eigenvalues -- 0.59461 0.59684 0.59743 0.59972 0.60106 Alpha virt. eigenvalues -- 0.60375 0.61172 0.61731 0.61955 0.62293 Alpha virt. eigenvalues -- 0.62397 0.62661 0.63373 0.63502 0.63766 Alpha virt. eigenvalues -- 0.64134 0.64497 0.64638 0.65098 0.65343 Alpha virt. eigenvalues -- 0.66370 0.66455 0.66542 0.66867 0.67026 Alpha virt. eigenvalues -- 0.67748 0.67992 0.68209 0.68730 0.68787 Alpha virt. eigenvalues -- 0.69302 0.69434 0.69740 0.69996 0.70398 Alpha virt. eigenvalues -- 0.70768 0.71003 0.71475 0.71995 0.72123 Alpha virt. eigenvalues -- 0.72402 0.72772 0.73321 0.73414 0.73795 Alpha virt. eigenvalues -- 0.74417 0.74452 0.74701 0.74997 0.75344 Alpha virt. eigenvalues -- 0.75864 0.75994 0.76515 0.76562 0.76923 Alpha virt. eigenvalues -- 0.77366 0.77621 0.77772 0.78064 0.78245 Alpha virt. eigenvalues -- 0.78330 0.78886 0.79418 0.79691 0.79805 Alpha virt. eigenvalues -- 0.80045 0.80816 0.81139 0.81266 0.81738 Alpha virt. eigenvalues -- 0.81804 0.81992 0.82172 0.82951 0.83313 Alpha virt. eigenvalues -- 0.83963 0.84086 0.84268 0.84913 0.85390 Alpha virt. eigenvalues -- 0.85469 0.85867 0.86226 0.86614 0.87040 Alpha virt. eigenvalues -- 0.87531 0.87732 0.88238 0.88484 0.88797 Alpha virt. eigenvalues -- 0.89267 0.89648 0.89905 0.90194 0.90399 Alpha virt. eigenvalues -- 0.90740 0.91214 0.91408 0.91683 0.91864 Alpha virt. eigenvalues -- 0.92270 0.92488 0.92787 0.93014 0.93278 Alpha virt. eigenvalues -- 0.93666 0.94000 0.94533 0.94787 0.94944 Alpha virt. eigenvalues -- 0.95464 0.95947 0.96420 0.96570 0.97030 Alpha virt. eigenvalues -- 0.97208 0.97367 0.98026 0.98264 0.98628 Alpha virt. eigenvalues -- 0.98864 0.99381 0.99578 1.00396 1.00913 Alpha virt. eigenvalues -- 1.01307 1.01912 1.02239 1.02434 1.02611 Alpha virt. eigenvalues -- 1.03039 1.03647 1.03971 1.04270 1.05228 Alpha virt. eigenvalues -- 1.05572 1.06011 1.06180 1.06549 1.07275 Alpha virt. eigenvalues -- 1.07526 1.08106 1.08240 1.09252 1.09676 Alpha virt. eigenvalues -- 1.09772 1.10329 1.11036 1.11197 1.11694 Alpha virt. eigenvalues -- 1.12379 1.12498 1.13254 1.13622 1.13895 Alpha virt. eigenvalues -- 1.14745 1.15232 1.15780 1.16226 1.16586 Alpha virt. eigenvalues -- 1.16749 1.17565 1.18142 1.18832 1.19329 Alpha virt. eigenvalues -- 1.19943 1.20347 1.20783 1.21473 1.21846 Alpha virt. eigenvalues -- 1.21924 1.22272 1.22717 1.23700 1.24042 Alpha virt. eigenvalues -- 1.24123 1.24371 1.25127 1.25483 1.27034 Alpha virt. eigenvalues -- 1.27397 1.27751 1.28354 1.28690 1.29035 Alpha virt. eigenvalues -- 1.29420 1.29693 1.30132 1.30644 1.31356 Alpha virt. eigenvalues -- 1.32106 1.32258 1.33396 1.34151 1.34475 Alpha virt. eigenvalues -- 1.34853 1.35462 1.35651 1.36263 1.37327 Alpha virt. eigenvalues -- 1.37611 1.38504 1.38764 1.39230 1.40288 Alpha virt. eigenvalues -- 1.40486 1.41198 1.42610 1.43214 1.43892 Alpha virt. eigenvalues -- 1.43921 1.43991 1.44527 1.44833 1.45247 Alpha virt. eigenvalues -- 1.45481 1.46542 1.46924 1.47073 1.47376 Alpha virt. eigenvalues -- 1.48283 1.48661 1.48830 1.49899 1.50743 Alpha virt. eigenvalues -- 1.51882 1.52909 1.53179 1.53806 1.54126 Alpha virt. eigenvalues -- 1.55074 1.55134 1.56209 1.56295 1.56650 Alpha virt. eigenvalues -- 1.57701 1.58662 1.58839 1.59916 1.61221 Alpha virt. eigenvalues -- 1.61346 1.61659 1.62685 1.62871 1.63852 Alpha virt. eigenvalues -- 1.64851 1.65087 1.66552 1.67510 1.67650 Alpha virt. eigenvalues -- 1.68008 1.69275 1.70229 1.70853 1.71994 Alpha virt. eigenvalues -- 1.72796 1.74208 1.74655 1.74962 1.75458 Alpha virt. eigenvalues -- 1.76538 1.77678 1.78184 1.78724 1.79770 Alpha virt. eigenvalues -- 1.80240 1.80747 1.81483 1.81588 1.82515 Alpha virt. eigenvalues -- 1.84415 1.85302 1.85656 1.87393 1.87461 Alpha virt. eigenvalues -- 1.88744 1.89888 1.90489 1.91186 1.92364 Alpha virt. eigenvalues -- 1.92864 1.93333 1.93588 1.94605 1.95874 Alpha virt. eigenvalues -- 1.96553 1.96946 1.98494 1.98876 1.99467 Alpha virt. eigenvalues -- 1.99951 2.01861 2.02509 2.02582 2.03475 Alpha virt. eigenvalues -- 2.04798 2.05200 2.05846 2.06209 2.08314 Alpha virt. eigenvalues -- 2.08937 2.09373 2.10263 2.10654 2.11769 Alpha virt. eigenvalues -- 2.12692 2.13788 2.15195 2.15856 2.17505 Alpha virt. eigenvalues -- 2.18153 2.18506 2.20453 2.20728 2.21819 Alpha virt. eigenvalues -- 2.24096 2.25444 2.26111 2.27153 2.27900 Alpha virt. eigenvalues -- 2.28665 2.29886 2.31105 2.31796 2.31933 Alpha virt. eigenvalues -- 2.34685 2.35733 2.36492 2.37416 2.37756 Alpha virt. eigenvalues -- 2.39494 2.40313 2.41025 2.42478 2.43960 Alpha virt. eigenvalues -- 2.44472 2.46210 2.48174 2.48572 2.48914 Alpha virt. eigenvalues -- 2.50457 2.50882 2.51463 2.52117 2.53971 Alpha virt. eigenvalues -- 2.54579 2.55387 2.57313 2.58142 2.58859 Alpha virt. eigenvalues -- 2.59508 2.60499 2.60962 2.63471 2.65040 Alpha virt. eigenvalues -- 2.65549 2.66444 2.68422 2.69167 2.69268 Alpha virt. eigenvalues -- 2.71577 2.73416 2.76075 2.76936 2.78560 Alpha virt. eigenvalues -- 2.79574 2.80791 2.81941 2.82260 2.84807 Alpha virt. eigenvalues -- 2.85971 2.86909 2.88877 2.89682 2.90323 Alpha virt. eigenvalues -- 2.91488 2.92080 2.92557 2.92655 2.92920 Alpha virt. eigenvalues -- 2.93623 2.95866 2.96129 2.97187 2.97313 Alpha virt. eigenvalues -- 2.97965 2.98524 2.99575 3.00855 3.02158 Alpha virt. eigenvalues -- 3.02698 3.04754 3.05128 3.05840 3.07165 Alpha virt. eigenvalues -- 3.09537 3.09851 3.11836 3.12210 3.12265 Alpha virt. eigenvalues -- 3.14833 3.14993 3.15999 3.16324 3.17318 Alpha virt. eigenvalues -- 3.17626 3.18116 3.18730 3.20381 3.20941 Alpha virt. eigenvalues -- 3.21383 3.22054 3.24089 3.24828 3.25457 Alpha virt. eigenvalues -- 3.26064 3.26422 3.27516 3.28151 3.29328 Alpha virt. eigenvalues -- 3.30205 3.30934 3.32911 3.33501 3.34104 Alpha virt. eigenvalues -- 3.34825 3.35432 3.35678 3.36606 3.36854 Alpha virt. eigenvalues -- 3.38010 3.38562 3.39741 3.39968 3.40795 Alpha virt. eigenvalues -- 3.41754 3.42240 3.42395 3.42871 3.43382 Alpha virt. eigenvalues -- 3.43769 3.44974 3.45517 3.46304 3.46413 Alpha virt. eigenvalues -- 3.47173 3.47431 3.47944 3.48414 3.49120 Alpha virt. eigenvalues -- 3.49850 3.50625 3.50799 3.51283 3.51840 Alpha virt. eigenvalues -- 3.52174 3.52893 3.53046 3.53756 3.54800 Alpha virt. eigenvalues -- 3.55768 3.56428 3.57906 3.57952 3.58967 Alpha virt. eigenvalues -- 3.59976 3.60636 3.60772 3.61535 3.61986 Alpha virt. eigenvalues -- 3.62136 3.62645 3.63129 3.63224 3.64648 Alpha virt. eigenvalues -- 3.65056 3.65522 3.66418 3.66776 3.67779 Alpha virt. eigenvalues -- 3.68245 3.68442 3.68988 3.69295 3.69804 Alpha virt. eigenvalues -- 3.69920 3.70849 3.71350 3.71867 3.72444 Alpha virt. eigenvalues -- 3.73167 3.73398 3.74507 3.75288 3.76185 Alpha virt. eigenvalues -- 3.77027 3.77260 3.77510 3.79123 3.79362 Alpha virt. eigenvalues -- 3.79770 3.80473 3.81649 3.81792 3.83242 Alpha virt. eigenvalues -- 3.84997 3.85607 3.86559 3.86655 3.87172 Alpha virt. eigenvalues -- 3.87466 3.88679 3.89237 3.90471 3.91174 Alpha virt. eigenvalues -- 3.92304 3.92772 3.93788 3.94382 3.94964 Alpha virt. eigenvalues -- 3.96582 3.97927 3.99246 4.00660 4.01123 Alpha virt. eigenvalues -- 4.01523 4.02832 4.03097 4.04056 4.06144 Alpha virt. eigenvalues -- 4.06929 4.08131 4.08935 4.09923 4.10139 Alpha virt. eigenvalues -- 4.10444 4.11593 4.12307 4.13271 4.15007 Alpha virt. eigenvalues -- 4.16082 4.16628 4.18131 4.19264 4.19816 Alpha virt. eigenvalues -- 4.21165 4.21957 4.23786 4.24791 4.27204 Alpha virt. eigenvalues -- 4.27854 4.29044 4.29502 4.32979 4.34589 Alpha virt. eigenvalues -- 4.41966 4.42305 4.43826 4.46288 4.54548 Alpha virt. eigenvalues -- 4.55400 4.56110 4.58991 4.60100 4.60445 Alpha virt. eigenvalues -- 4.67772 4.70822 4.72026 4.79980 4.81934 Alpha virt. eigenvalues -- 4.83572 4.84514 4.85705 4.87159 4.89709 Alpha virt. eigenvalues -- 4.90453 4.97805 5.03468 5.05346 5.06121 Alpha virt. eigenvalues -- 5.06519 5.09757 5.10483 5.10903 5.13497 Alpha virt. eigenvalues -- 5.13887 5.16145 5.16814 5.20900 5.22454 Alpha virt. eigenvalues -- 5.25806 5.28982 5.29975 5.31843 5.32635 Alpha virt. eigenvalues -- 5.36345 5.38173 5.42876 5.45167 5.49239 Alpha virt. eigenvalues -- 5.57560 5.57982 5.61571 5.69250 5.71541 Alpha virt. eigenvalues -- 5.77712 5.83102 5.98325 5.99253 6.39431 Alpha virt. eigenvalues -- 6.49777 6.54710 6.67174 6.80626 6.91477 Alpha virt. eigenvalues -- 7.03517 7.13229 7.23252 7.30047 7.52963 Alpha virt. eigenvalues -- 8.22631 8.28403 8.30013 8.30819 8.32153 Alpha virt. eigenvalues -- 8.33338 8.35444 8.36418 8.37909 8.41442 Alpha virt. eigenvalues -- 8.42592 8.45726 8.46041 8.46380 8.46761 Alpha virt. eigenvalues -- 8.51370 8.52253 8.53514 8.54626 8.54998 Alpha virt. eigenvalues -- 8.56302 8.56832 8.56938 8.58209 8.59627 Alpha virt. eigenvalues -- 8.59861 8.60387 8.62442 8.62469 8.64093 Alpha virt. eigenvalues -- 8.65713 8.69559 8.70351 8.73781 8.75074 Alpha virt. eigenvalues -- 8.75755 8.76764 8.79218 8.79488 8.80694 Alpha virt. eigenvalues -- 8.81495 8.82535 8.82841 8.83673 8.84887 Alpha virt. eigenvalues -- 8.86689 8.88025 8.92551 8.93686 8.97634 Alpha virt. eigenvalues -- 8.98991 9.01735 9.11068 9.20642 9.21897 Alpha virt. eigenvalues -- 9.23711 9.29775 9.30623 9.55484 9.60513 Alpha virt. eigenvalues -- 9.79800 9.82655 17.45200 17.87672 17.96175 Alpha virt. eigenvalues -- 23.81843 23.84427 23.98338 24.04642 24.09239 Alpha virt. eigenvalues -- 24.11636 24.13046 24.13607 24.15104 24.16965 Alpha virt. eigenvalues -- 24.18082 24.18539 24.20109 24.22264 24.26344 Alpha virt. eigenvalues -- 24.27910 24.28630 24.30159 24.31946 24.35909 Alpha virt. eigenvalues -- 24.36022 24.39856 35.72669 35.75178 35.85172 Alpha virt. eigenvalues -- 35.89759 35.99161 50.30696 67.00789 67.06404 Alpha virt. eigenvalues -- 189.64688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.227339 -0.006555 0.000023 -0.008686 -0.068852 -0.058051 2 F -0.006555 9.233982 -0.001301 -0.003501 -0.010151 0.000223 3 F 0.000023 -0.001301 9.373887 0.000018 0.000002 -0.000002 4 O -0.008686 -0.003501 0.000018 8.485349 -0.029425 0.006559 5 N -0.068852 -0.010151 0.000002 -0.029425 6.893691 -0.002533 6 N -0.058051 0.000223 -0.000002 0.006559 -0.002533 7.235815 7 N -0.015794 0.001062 -0.000004 0.050516 0.069458 0.002954 8 N -0.001407 0.001104 0.000144 -0.003283 0.099928 -0.000223 9 N 0.000058 0.000000 0.000000 -0.000000 -0.000000 0.000024 10 C -0.583591 -0.095667 0.000187 0.342101 -0.098215 -0.172503 11 C 0.475235 -0.099095 0.000679 -0.228604 -0.144593 -0.273978 12 C 1.058002 0.064952 0.002372 -0.095470 -1.001315 0.131199 13 C -0.221898 -0.035534 0.008665 -0.026583 0.139381 0.015404 14 C -0.135576 0.011477 -0.000554 0.090486 -0.024283 0.026310 15 C -2.299236 0.020137 0.000057 0.023630 -0.044289 0.040726 16 C -0.157554 0.269141 -0.021772 0.058473 0.219963 0.018524 17 C -0.064518 -0.002851 -0.082108 -0.141906 0.284087 0.011240 18 C 2.533828 0.003813 -0.000001 -0.084285 -0.036864 0.135432 19 C -0.019681 -0.056597 -0.157481 0.015022 0.044177 0.004752 20 C 0.012700 -0.007524 -0.136084 0.044318 -0.039799 0.001066 21 C 0.015376 -0.020732 -0.001632 -0.033135 0.220991 0.009938 22 C -2.747873 -0.004417 -0.000001 0.022500 0.009998 0.000146 23 C -0.015411 0.046774 0.363937 0.016205 0.072860 -0.000562 24 C 0.322931 0.000230 -0.000000 -0.018880 0.000846 -0.182998 25 C -0.000460 -0.002726 -0.000051 0.035574 -0.133740 0.000353 26 C -0.294729 0.000031 -0.000000 -0.002820 -0.001370 0.009725 27 C 0.284741 -0.000014 -0.000000 0.003937 0.001808 0.131040 28 C 0.018882 0.000003 0.000000 -0.000582 -0.000120 0.009897 29 C -0.006464 -0.000009 -0.000000 0.007194 0.000973 0.026431 30 C -0.048750 0.000001 -0.000000 0.000624 0.000173 0.023696 31 C -0.013398 -0.000000 -0.000000 0.000117 0.000026 0.000899 32 H -0.221408 0.025224 -0.000028 -0.009571 -0.025452 0.022245 33 H -0.079827 0.002825 0.000015 0.028659 0.031957 -0.041395 34 H -0.089323 -0.032712 -0.000300 0.018430 0.091561 0.007113 35 H 0.013831 -0.000694 0.000069 -0.016534 -0.001912 -0.021847 36 H -0.017103 0.001494 -0.001176 0.010594 0.011035 0.007181 37 H -0.008958 -0.001013 -0.000004 0.004467 -0.001334 0.014248 38 H 0.005200 -0.000098 0.000113 0.058348 0.000305 -0.004332 39 H -0.003691 -0.001104 -0.005109 0.025289 -0.002378 0.003845 40 H 0.002107 -0.020808 -0.015843 0.000091 -0.003592 -0.000037 41 H 0.000314 0.000638 -0.014314 -0.000296 -0.003102 -0.000029 42 H 0.001145 0.007812 0.000000 -0.001189 -0.083503 0.000447 43 H -0.206871 -0.000101 -0.000000 -0.000182 -0.000774 0.010059 44 H -0.000068 -0.000075 -0.000034 0.001655 0.039505 -0.000099 45 H 0.010209 0.000002 -0.000000 0.000155 -0.000028 0.006377 46 H -0.007126 0.000007 -0.000000 0.004160 -0.000810 0.009415 47 H 0.000631 -0.000000 0.000000 -0.000005 0.000002 -0.000174 48 H 0.001295 -0.000000 0.000000 -0.000098 0.000011 -0.000539 7 8 9 10 11 12 1 S -0.015794 -0.001407 0.000058 -0.583591 0.475235 1.058002 2 F 0.001062 0.001104 0.000000 -0.095667 -0.099095 0.064952 3 F -0.000004 0.000144 0.000000 0.000187 0.000679 0.002372 4 O 0.050516 -0.003283 -0.000000 0.342101 -0.228604 -0.095470 5 N 0.069458 0.099928 -0.000000 -0.098215 -0.144593 -1.001315 6 N 0.002954 -0.000223 0.000024 -0.172503 -0.273978 0.131199 7 N 7.302955 -0.024550 -0.000000 -0.136547 -0.136752 -0.449396 8 N -0.024550 7.023737 0.000000 0.007822 0.005833 0.024652 9 N -0.000000 0.000000 7.085268 -0.000012 0.000023 0.000001 10 C -0.136547 0.007822 -0.000012 15.271802 -1.622987 -3.442805 11 C -0.136752 0.005833 0.000023 -1.622987 9.443850 0.750261 12 C -0.449396 0.024652 0.000001 -3.442805 0.750261 16.238480 13 C 0.180808 -0.019296 -0.000001 2.348756 -1.697255 -2.574025 14 C -0.026987 0.000903 0.000001 0.027306 -0.671514 -0.147331 15 C -0.031228 0.004212 0.000016 -1.797243 0.774634 -0.009882 16 C 0.124842 0.011202 -0.000000 -0.720602 -0.853430 -1.084529 17 C 0.206322 0.011314 0.000000 -1.422319 -0.197687 -2.148384 18 C -0.024697 -0.000871 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35 H -0.015054 0.010677 -0.004710 0.000106 0.000684 0.000007 36 H -0.015071 0.000415 -0.002289 -0.001363 -0.002255 0.000008 37 H 0.622270 -0.001081 0.000847 0.000120 -0.000253 -0.000066 38 H -0.001081 0.438315 -0.027567 -0.000517 -0.000127 0.001669 39 H 0.000847 -0.027567 0.732901 0.002782 -0.005599 -0.000315 40 H 0.000120 -0.000517 0.002782 0.703505 0.002068 0.000135 41 H -0.000253 -0.000127 -0.005599 0.002068 0.670150 -0.000052 42 H -0.000066 0.001669 -0.000315 0.000135 -0.000052 0.658832 43 H -0.001100 -0.000198 0.000045 -0.000006 0.000002 -0.000123 44 H 0.000025 -0.006166 -0.000529 0.000004 0.000154 0.000267 45 H 0.000405 0.000067 -0.000001 0.000000 -0.000000 0.000014 46 H 0.002287 -0.005744 0.000784 0.000002 -0.000027 -0.000035 47 H -0.000007 -0.000011 0.000000 -0.000000 0.000000 -0.000001 48 H -0.000036 0.000233 -0.000031 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.206871 -0.000068 0.010209 -0.007126 0.000631 0.001295 2 F -0.000101 -0.000075 0.000002 0.000007 -0.000000 -0.000000 3 F -0.000000 -0.000034 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000182 0.001655 0.000155 0.004160 -0.000005 -0.000098 5 N -0.000774 0.039505 -0.000028 -0.000810 0.000002 0.000011 6 N 0.010059 -0.000099 0.006377 0.009415 -0.000174 -0.000539 7 N 0.000077 -0.069507 0.000039 -0.001256 -0.000005 -0.000006 8 N -0.000004 -0.024415 -0.000001 -0.000034 -0.000000 0.000001 9 N -0.000002 -0.000000 -0.000292 -0.000791 -0.003134 -0.002311 10 C 0.007582 0.016797 -0.002034 0.033214 -0.000038 -0.002178 11 C -0.004304 0.001433 -0.003362 -0.011367 0.000152 0.000569 12 C -0.013565 -0.013923 0.003746 -0.013404 -0.000132 0.000765 13 C 0.006153 0.003165 -0.000493 0.009180 0.000014 -0.000420 14 C -0.007106 0.000510 0.000019 0.000583 0.000050 0.000458 15 C -0.015317 0.000664 -0.009677 -0.033467 0.001380 0.006296 16 C 0.002602 0.001697 -0.000073 -0.000523 0.000005 -0.000009 17 C 0.000061 0.001511 -0.000062 -0.001883 -0.000004 0.000011 18 C -0.183202 -0.000649 -0.009204 -0.028432 -0.001039 -0.002373 19 C 0.000028 0.002007 0.000010 -0.000267 0.000000 0.000006 20 C -0.000031 -0.001248 -0.000006 -0.001299 -0.000000 0.000034 21 C -0.000797 -0.040026 0.000085 -0.000566 -0.000003 0.000014 22 C 0.543828 0.000014 -0.021482 0.002717 0.009041 -0.001471 23 C 0.000055 -0.000971 -0.000001 -0.000053 0.000000 -0.000002 24 C -0.069753 0.000067 -0.117007 -0.178869 0.051379 0.043310 25 C 0.000104 0.432802 0.000008 0.000224 0.000000 -0.000014 26 C 0.101155 -0.000059 0.408537 0.005504 -0.008674 -0.004088 27 C -0.022607 -0.000101 0.014135 0.416684 -0.006775 -0.023457 28 C -0.033121 0.000008 0.064866 -0.016541 0.352689 0.038064 29 C 0.013068 0.000053 -0.019991 0.143826 0.027796 0.358335 30 C 0.016425 0.000004 -0.002499 0.004968 -0.039399 -0.032729 31 C 0.001286 0.000001 0.031283 0.034920 -0.077212 -0.071374 32 H 0.010575 -0.000104 -0.000718 -0.001846 0.000026 0.000002 33 H -0.005292 -0.003907 -0.000462 -0.001507 0.000009 -0.000072 34 H 0.004697 0.003415 -0.000509 0.000077 0.000018 0.000009 35 H -0.000305 -0.000038 0.000144 -0.006934 -0.000020 0.000297 36 H -0.000129 -0.000017 -0.000028 -0.000008 0.000001 -0.000007 37 H -0.001100 0.000025 0.000405 0.002287 -0.000007 -0.000036 38 H -0.000198 -0.006166 0.000067 -0.005744 -0.000011 0.000233 39 H 0.000045 -0.000529 -0.000001 0.000784 0.000000 -0.000031 40 H -0.000006 0.000004 0.000000 0.000002 -0.000000 0.000000 41 H 0.000002 0.000154 -0.000000 -0.000027 0.000000 0.000001 42 H -0.000123 0.000267 0.000014 -0.000035 -0.000001 0.000000 43 H 0.896785 0.000004 -0.047643 -0.000756 0.002083 -0.000405 44 H 0.000004 0.678010 -0.000001 0.000091 0.000000 -0.000004 45 H -0.047643 -0.000001 0.720646 -0.000531 -0.016354 0.001974 46 H -0.000756 0.000091 -0.000531 0.719006 0.001922 -0.018256 47 H 0.002083 0.000000 -0.016354 0.001922 0.650578 -0.000683 48 H -0.000405 -0.000004 0.001974 -0.018256 -0.000683 0.649948 Mulliken charges: 1 1 S -0.580988 2 F -0.287651 3 F -0.312369 4 O -0.649435 5 N 0.525695 6 N -0.163982 7 N -0.497538 8 N -0.455427 9 N -0.343184 10 C 0.563712 11 C 0.078383 12 C -0.427819 13 C 0.385065 14 C -0.451474 15 C 1.188276 16 C 0.082691 17 C 0.045437 18 C -0.005457 19 C 0.002234 20 C -0.325591 21 C 0.358455 22 C 0.462814 23 C -0.358788 24 C 1.078034 25 C 0.288345 26 C -0.299211 27 C -0.040375 28 C -0.543269 29 C -0.564545 30 C 1.023689 31 C -0.805508 32 H 0.057552 33 H 0.134317 34 H 0.068262 35 H 0.051540 36 H 0.026005 37 H 0.036180 38 H 0.523157 39 H 0.016469 40 H 0.058464 41 H 0.057290 42 H -0.021873 43 H -0.002981 44 H -0.021922 45 H -0.010262 46 H -0.057238 47 H 0.055892 48 H 0.058931 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.580988 2 F -0.287651 3 F -0.312369 4 O -0.126278 5 N 0.525695 6 N -0.163982 7 N -0.497538 8 N -0.455427 9 N -0.343184 10 C 0.563712 11 C 0.135935 12 C -0.225241 13 C 0.385065 14 C -0.337750 15 C 1.188276 16 C 0.082691 17 C 0.061906 18 C -0.005457 19 C 0.060698 20 C -0.268300 21 C 0.336582 22 C 0.459833 23 C -0.358788 24 C 1.078034 25 C 0.266423 26 C -0.309473 27 C -0.097614 28 C -0.487378 29 C -0.505614 30 C 1.023689 31 C -0.805508 Electronic spatial extent (au): = 17435.6182 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5757 Y= -3.7170 Z= 5.9588 Tot= 8.9672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -264.2796 YY= -194.4575 ZZ= -167.6856 XY= -4.5324 XZ= 27.6911 YZ= -6.4750 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4720 YY= 14.3501 ZZ= 41.1220 XY= -4.5324 XZ= 27.6911 YZ= -6.4750 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -658.9943 YYY= 3.6603 ZZZ= -29.3591 XYY= 13.3958 XXY= -143.9110 XXZ= 251.6995 XZZ= -27.9871 YZZ= 13.3453 YYZ= -36.3714 XYZ= 30.5095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27038.5990 YYYY= -3051.3348 ZZZZ= -1977.9529 XXXY= -686.0145 XXXZ= 1808.6236 YYYX= 401.7094 YYYZ= -0.6438 ZZZX= 77.9611 ZZZY= 119.2365 XXYY= -4024.7905 XXZZ= -3498.2223 YYZZ= -835.3458 XXYZ= 79.0179 YYXZ= 74.5008 ZZXY= -48.0040 N-N= 3.094421303004D+03 E-N=-1.039516408706D+04 KE= 1.788241930579D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 22H17F2N5O1S1\JACOL\27-Jun-2023\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf=(cpcm, solvent=methanol)\\Ravuconazole_Conformer3D_ COMPOUND_CID_467825_PBE1PBE_opt_methanol_UV\\0,1\S,0,0.75057,-1.701767 ,2.561315\F,0,-3.564248,-1.135661,1.728422\F,0,-6.9988,-1.092807,-1.44 3565\O,0,-0.864751,0.296283,-1.249956\N,0,-2.135523,2.031954,0.742244\ N,0,1.550926,-1.020042,0.227142\N,0,-1.833466,2.739982,-0.366245\N,0,- 3.515255,3.729879,0.759069\N,0,8.659198,0.911954,-1.677958\C,0,-1.5548 81,-0.207053,-0.135184\C,0,-0.884128,-1.56026,0.255157\C,0,-1.433973,0 .79878,1.032368\C,0,-3.029925,-0.450649,-0.476127\C,0,-0.801606,-2.504 702,-0.945168\C,0,0.479666,-1.381921,0.865319\C,0,-3.96232,-0.89876,0. 460003\C,0,-3.507815,-0.232451,-1.769784\C,0,2.650897,-0.965755,1.0529 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sion=ES64L-G16RevA.03\HF=-1794.1445926\RMSD=8.723e-09\PG=C01 [X(C22H17 F2N5O1S1)]\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 1 days 4 hours 55 minutes 4.7 seconds. Elapsed time: 0 days 7 hours 14 minutes 11.6 seconds. File lengths (MBytes): RWF= 5213 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 27 07:21:12 2023.