Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_chloroform_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-36360.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= 36362. 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 2-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_chloroform_UV.chk ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chlo roform) ---------------------------------------------------------------------- 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=7,74=-53/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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_M06L_opt_chloroform_UV ------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75558 -1.46485 2.59033 F -3.55875 -1.02903 1.727 F -6.95212 -0.99221 -1.50663 O -0.8092 0.38808 -1.20497 N -2.24622 1.99753 0.85843 N 1.59834 -1.02674 0.1983 N -2.02485 2.78706 -0.22772 N -3.92605 3.41337 0.84236 N 8.78718 0.60462 -1.72922 C -1.52231 -0.1493 -0.11212 C -0.84369 -1.50574 0.24613 C -1.41849 0.82972 1.07987 C -2.9865 -0.3883 -0.48428 C -0.75831 -2.41377 -0.97588 C 0.51442 -1.31523 0.8567 C -3.93891 -0.81535 0.4411 C -3.4423 -0.17464 -1.78698 C 2.68626 -0.89861 1.03371 C -5.2727 -1.0251 0.13272 C -4.77022 -0.37313 -2.15042 C -3.3863 2.37669 1.46564 C 2.41229 -1.09934 2.36782 C -5.66428 -0.7962 -1.17853 C 3.99419 -0.57652 0.46023 C -3.06131 3.61613 -0.18143 C 5.13739 -0.44329 1.26481 C 4.12297 -0.3942 -0.92571 C 6.36776 -0.14011 0.70962 C 5.34924 -0.09089 -1.49282 C 6.48496 0.03883 -0.67863 C 7.74904 0.34975 -1.25545 H -1.48515 -1.97375 1.00176 H -0.37694 1.1481 1.18158 H -1.74045 0.37254 2.01645 H -0.11362 -1.96741 -1.73429 H -1.74882 -2.5724 -1.40997 H -0.34451 -3.38625 -0.70032 H -1.06117 1.32643 -1.27289 H -2.72052 0.15144 -2.52827 H -5.97626 -1.35192 0.88807 H -5.1127 -0.20512 -3.16473 H -3.76679 1.87833 2.34679 H 3.08552 -1.06235 3.21243 H -3.18482 4.39962 -0.91585 H 5.06662 -0.5786 2.3397 H 3.24124 -0.49471 -1.54913 H 7.24444 -0.03999 1.3407 H 5.43842 0.04763 -2.56521 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755576 -1.464854 2.590328 2 9 0 -3.558749 -1.029027 1.726995 3 9 0 -6.952119 -0.992212 -1.506634 4 8 0 -0.809199 0.388078 -1.204971 5 7 0 -2.246223 1.997529 0.858425 6 7 0 1.598336 -1.026741 0.198297 7 7 0 -2.024848 2.787057 -0.227722 8 7 0 -3.926047 3.413371 0.842357 9 7 0 8.787179 0.604618 -1.729220 10 6 0 -1.522311 -0.149298 -0.112120 11 6 0 -0.843690 -1.505744 0.246129 12 6 0 -1.418486 0.829718 1.079867 13 6 0 -2.986495 -0.388299 -0.484280 14 6 0 -0.758306 -2.413765 -0.975879 15 6 0 0.514418 -1.315229 0.856704 16 6 0 -3.938906 -0.815346 0.441100 17 6 0 -3.442296 -0.174643 -1.786978 18 6 0 2.686256 -0.898609 1.033710 19 6 0 -5.272700 -1.025104 0.132717 20 6 0 -4.770223 -0.373125 -2.150415 21 6 0 -3.386298 2.376690 1.465644 22 6 0 2.412291 -1.099338 2.367822 23 6 0 -5.664277 -0.796204 -1.178533 24 6 0 3.994188 -0.576521 0.460229 25 6 0 -3.061314 3.616128 -0.181433 26 6 0 5.137385 -0.443289 1.264813 27 6 0 4.122971 -0.394203 -0.925711 28 6 0 6.367763 -0.140111 0.709615 29 6 0 5.349235 -0.090888 -1.492823 30 6 0 6.484964 0.038834 -0.678633 31 6 0 7.749042 0.349753 -1.255452 32 1 0 -1.485153 -1.973752 1.001759 33 1 0 -0.376944 1.148104 1.181584 34 1 0 -1.740452 0.372541 2.016446 35 1 0 -0.113622 -1.967406 -1.734287 36 1 0 -1.748816 -2.572398 -1.409968 37 1 0 -0.344514 -3.386253 -0.700315 38 1 0 -1.061173 1.326428 -1.272890 39 1 0 -2.720520 0.151439 -2.528266 40 1 0 -5.976264 -1.351920 0.888065 41 1 0 -5.112699 -0.205122 -3.164731 42 1 0 -3.766787 1.878330 2.346794 43 1 0 3.085523 -1.062349 3.212431 44 1 0 -3.184823 4.399619 -0.915850 45 1 0 5.066617 -0.578600 2.339704 46 1 0 3.241243 -0.494713 -1.549130 47 1 0 7.244445 -0.039993 1.340699 48 1 0 5.438421 0.047634 -2.565214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421390 0.000000 3 F 8.741685 4.687502 0.000000 4 O 4.504017 4.261999 6.303306 0.000000 5 N 4.898814 3.411331 6.056196 2.985460 0.000000 6 N 2.573713 5.378889 8.718845 3.125236 4.935850 7 N 5.809553 4.553709 6.340070 2.861454 1.360910 8 N 6.983558 4.544490 5.838153 4.801947 2.196970 9 N 9.351356 12.924247 15.821660 9.613126 11.418059 10 C 3.771297 2.881553 5.669038 1.411249 2.464726 11 C 2.838061 3.129180 6.375641 2.386094 3.822947 12 C 3.503298 2.907651 6.374207 2.405569 1.448436 13 C 4.961379 2.372287 4.139576 2.421317 2.836024 14 C 3.988747 4.131042 6.376977 2.811654 5.003807 15 C 1.756701 4.174926 7.838296 2.983910 4.312251 16 C 5.203768 1.357831 3.592270 3.735351 3.309320 17 C 6.200611 3.618223 3.614674 2.754739 3.625890 18 C 2.543859 6.284723 9.967968 4.345741 5.722560 19 C 6.524825 2.340805 2.347126 4.869223 4.338493 20 C 7.362131 4.114874 2.357624 4.142826 4.587341 21 C 5.759991 3.420081 5.735766 4.210487 1.346198 22 C 1.711086 6.005741 10.134844 5.035400 5.794016 23 C 7.474351 3.595768 1.343356 4.997500 4.861814 24 C 3.976816 7.671787 11.129375 5.174540 6.762176 25 C 6.933086 5.046484 6.175056 4.066935 2.089388 26 C 4.690505 8.728084 12.415246 6.492524 7.787195 27 C 4.984794 8.151606 11.106426 5.001625 7.033502 28 C 6.065366 10.018027 13.529859 7.446704 8.876509 29 C 6.297746 9.518378 12.334338 6.183735 8.220756 30 C 6.765580 10.382849 13.501994 7.321463 9.079243 31 C 8.184827 11.775490 14.764420 8.558476 10.348380 32 H 2.793456 2.391291 6.094520 3.302243 4.046090 33 H 3.177217 3.893746 7.418921 2.541678 2.078499 34 H 3.152065 2.313953 6.437089 3.353357 2.058495 35 H 4.439635 4.972919 6.911430 2.512431 5.195272 36 H 4.847783 3.936799 5.438814 3.112768 5.126134 37 H 3.966145 4.666868 7.074039 3.836168 5.918723 38 H 5.100616 4.559097 6.335138 0.973963 2.529273 39 H 6.394971 4.494816 4.500900 2.336719 3.886217 40 H 6.944647 2.579233 2.610798 5.840116 5.013272 41 H 8.315304 5.198323 2.598512 4.765780 5.408710 42 H 5.629206 2.979959 5.765003 4.856255 2.131095 43 H 2.444929 6.808376 11.091833 6.065149 6.582683 44 H 7.887463 6.049351 6.604043 4.671150 3.130345 45 H 4.408325 8.658824 12.625981 6.929964 7.893558 46 H 4.924919 7.566927 10.205584 4.159789 6.489983 47 H 6.759972 10.855248 14.510564 8.457237 9.718892 48 H 7.127150 10.026531 12.479077 6.403040 8.635806 6 7 8 9 10 6 N 0.000000 7 N 5.277690 0.000000 8 N 7.116756 2.269779 0.000000 9 N 7.619457 11.131822 13.271331 0.000000 10 C 3.256486 2.981290 4.402452 10.462743 0.000000 11 C 2.489020 4.477478 5.835590 10.055310 1.558465 12 C 3.650318 2.430769 3.608259 10.587598 1.545990 13 C 4.679123 3.327683 4.134661 11.880874 1.529529 14 C 2.975951 5.404851 6.877214 10.039644 2.541180 15 C 1.300617 4.944957 6.486724 8.877578 2.538953 16 C 5.546593 4.133793 4.247731 12.987680 2.567022 17 C 5.484101 3.634846 4.474512 12.254413 2.547967 18 C 1.377644 6.113088 7.896350 6.864017 4.425656 19 C 6.871349 5.021059 4.692241 14.275959 3.859067 20 C 6.819253 4.606580 4.899681 13.599137 3.841052 21 C 6.167340 2.211207 1.324584 12.709876 3.513460 22 C 2.318325 6.444309 7.928815 7.767137 4.746976 23 C 7.395563 5.195117 4.982566 14.529630 4.325691 24 C 2.451818 6.929338 8.876676 5.400142 5.562541 25 C 6.588836 1.328067 1.355367 12.322809 4.068386 26 C 3.742024 7.997523 9.858909 4.835632 6.806903 27 C 2.835010 6.957247 9.078016 4.837159 5.708863 28 C 4.878011 8.937720 10.890701 3.515126 7.932755 29 C 4.219591 8.016243 10.186449 3.515547 7.009130 30 C 5.077754 8.953935 11.049437 2.593075 8.029495 31 C 6.468331 10.125493 12.251296 1.169248 9.354905 32 H 3.324197 4.946534 5.916457 10.937415 2.137929 33 H 3.098150 2.718069 4.224055 9.630644 2.160738 34 H 4.051069 3.308634 3.924533 11.176533 2.202429 35 H 2.747823 5.341109 7.080003 9.264966 2.814489 36 H 4.022313 5.495240 6.755941 11.009203 2.758102 37 H 3.185823 6.415343 7.838501 10.018658 3.494432 38 H 3.843798 2.038255 4.127603 9.885306 1.933340 39 H 5.241638 3.566924 4.842994 11.544305 2.713652 40 H 7.612889 5.830077 5.187820 15.120763 4.720632 41 H 7.551358 5.207109 5.527964 13.997249 4.713007 42 H 6.468386 3.238560 2.155237 13.260403 3.898103 43 H 3.361249 7.264191 8.649360 7.727068 5.754862 44 H 7.318833 2.102241 2.147880 12.585406 4.909437 45 H 4.100662 8.258826 9.952180 5.639036 7.043416 46 H 2.456766 6.344119 8.506608 5.656710 4.987560 47 H 5.844425 9.816922 11.702733 3.495705 8.886993 48 H 4.851549 8.286657 10.518222 3.496183 7.382970 11 12 13 14 15 11 C 0.000000 12 C 2.545563 0.000000 13 C 2.524637 2.527602 0.000000 14 C 1.524827 3.896423 3.051067 0.000000 15 C 1.501185 2.895983 3.861843 2.486960 0.000000 16 C 3.177267 3.076813 1.394914 3.831317 4.500523 17 C 3.557823 3.650116 1.396576 3.588224 4.893422 18 C 3.667344 4.454004 5.894473 4.266047 2.218509 19 C 4.456457 4.380916 2.452130 4.851507 5.839440 20 C 4.737500 4.807878 2.440885 4.651798 6.152866 21 C 4.798475 2.532633 3.406936 5.984633 5.405244 22 C 3.907449 4.478274 6.147109 4.791737 2.435571 23 C 5.076531 5.076488 2.796228 5.169731 6.525937 24 C 4.930959 5.626589 7.046805 5.293777 3.579341 25 C 5.597699 3.471864 4.016559 6.503430 6.179148 26 C 6.159528 6.680883 8.310221 6.607772 4.722145 27 C 5.222686 6.018976 7.123160 5.282803 4.128795 28 C 7.354239 7.855147 9.433405 7.667545 5.971950 29 C 6.586205 7.298513 8.401786 6.554773 5.513143 30 C 7.546527 8.135253 9.483077 7.653010 6.311748 31 C 8.918108 9.472468 10.788474 8.949311 7.718365 32 H 1.096122 2.805350 2.641212 2.152434 2.110208 33 H 2.852339 1.093858 3.456211 4.181745 2.639713 34 H 2.732427 1.090804 2.895709 4.205011 3.045982 35 H 2.160597 4.176845 3.508489 1.090888 2.744632 36 H 2.167870 4.228805 2.675637 1.093027 3.441003 37 H 2.163619 4.700731 4.001807 1.092196 2.729691 38 H 3.221167 2.431020 2.696119 3.764172 3.741124 39 H 3.737113 3.895379 2.130713 3.583359 4.906522 40 H 5.174849 5.056646 3.427917 5.641710 6.490861 41 H 5.616941 5.721426 3.426239 5.350693 7.004907 42 H 4.940571 2.866916 3.709642 6.205900 5.545079 43 H 4.943102 5.330464 7.140688 5.843226 3.496281 44 H 6.457895 4.455000 4.811418 7.232827 7.034616 45 H 6.338326 6.754784 8.536024 6.949147 4.844009 46 H 4.575130 5.511698 6.319015 4.473005 3.727849 47 H 8.292433 8.710385 10.398269 8.662872 6.866858 48 H 7.055604 7.804835 8.689047 6.854480 6.149205 16 17 18 19 20 16 C 0.000000 17 C 2.370960 0.000000 18 C 6.652134 6.785246 0.000000 19 C 1.384957 2.785479 8.010791 0.000000 20 C 2.757281 1.390997 8.124892 2.426984 0.000000 21 C 3.397670 4.134245 6.913036 4.111862 4.748959 22 C 6.643088 7.238343 1.376664 8.003767 8.516476 23 C 2.366534 2.386157 8.639208 1.387481 1.386681 24 C 7.936711 7.778993 1.464004 9.283518 9.147225 25 C 4.560228 4.134352 7.409047 5.150724 4.765648 26 C 9.121183 9.110243 2.503749 10.487613 10.479952 27 C 8.187759 7.617300 2.481513 9.476125 8.977151 28 C 10.332254 10.122817 3.772778 11.688302 11.501687 29 C 9.514960 8.796849 3.758622 10.786132 10.144728 30 C 10.518578 9.991221 4.270960 11.833550 11.358481 31 C 11.867766 11.216218 5.694776 13.167498 12.572013 32 H 2.770766 3.852824 4.307854 4.000085 4.825960 33 H 4.134129 4.467483 3.687017 5.458148 5.719900 34 H 2.953979 4.202585 4.709282 4.240121 5.205599 35 H 4.548884 3.781117 4.079639 5.566841 4.939517 36 H 3.363061 2.959601 5.333197 4.146294 3.809720 37 H 4.564213 4.592551 4.287281 5.527747 5.546948 38 H 3.975714 2.861337 4.930965 5.024181 4.173198 39 H 3.352055 1.084803 6.559230 3.870233 2.149237 40 H 2.153722 3.868182 8.675595 1.082756 3.412468 41 H 3.840857 2.165497 8.884342 3.401637 1.083675 42 H 3.304116 4.626885 7.146842 3.949663 5.128433 43 H 7.555388 8.270099 2.221047 8.907633 9.536660 44 H 5.441123 4.663585 8.145034 5.906466 5.178487 45 H 9.206530 9.465426 2.733888 10.581665 10.815119 46 H 7.457772 6.695425 2.672490 8.694662 8.034918 47 H 11.246234 11.135840 4.648500 12.613825 12.516034 48 H 9.885187 8.917522 4.628395 11.097644 10.225728 21 22 23 24 25 21 C 0.000000 22 C 6.820581 0.000000 23 C 4.716791 8.826068 0.000000 24 C 8.012733 2.532715 9.798967 0.000000 25 C 2.086788 7.661245 5.219032 8.232262 0.000000 26 C 8.980300 3.012170 11.080180 1.404281 9.262244 27 C 8.353774 3.777698 9.798763 1.403800 8.261395 28 C 10.101860 4.394943 12.196948 2.426212 10.188758 29 C 9.547304 4.954512 11.040548 2.426191 9.284344 30 C 10.368477 5.211812 12.188160 2.807068 10.206648 31 C 11.640818 6.611270 13.462402 4.230895 11.344008 32 H 4.770313 4.221469 4.858536 5.680553 5.927140 33 H 3.262871 3.773326 6.107895 4.754101 3.892917 34 H 2.651189 4.419861 5.193290 6.017360 4.134756 35 H 6.310399 4.895005 5.700030 4.860511 6.502007 36 H 5.953483 5.810027 4.305724 6.361074 6.444362 37 H 6.866975 4.716293 5.936070 5.297716 7.528850 38 H 3.742836 5.586061 5.069816 5.672882 3.230258 39 H 4.620208 7.202907 3.374242 7.385684 4.198552 40 H 4.576467 8.521815 2.162633 10.009705 5.858520 41 H 5.575535 9.382656 2.144434 9.808856 5.264048 42 H 1.081462 6.859151 4.814720 8.355726 3.147946 43 H 7.534104 1.080728 9.793385 2.938761 8.437421 44 H 3.131189 8.505805 5.763096 8.842724 1.080963 45 H 8.997194 2.705070 11.295018 2.163916 9.487631 46 H 7.826756 4.049104 8.918325 2.147357 7.647995 47 H 10.902691 5.052416 13.173970 3.409877 11.040506 48 H 9.977374 5.899818 11.220733 3.410086 9.521662 26 27 28 29 30 26 C 0.000000 27 C 2.414506 0.000000 28 C 1.383471 2.788897 0.000000 29 C 2.788122 1.384680 2.427047 0.000000 30 C 2.413585 2.414038 1.404632 1.403429 0.000000 31 C 3.715024 3.716260 2.451405 2.451445 1.423827 32 H 6.802171 6.136870 8.069441 7.515116 8.390291 33 H 5.739972 5.202753 6.882828 6.440239 7.195601 34 H 6.966719 6.604840 8.228838 7.924228 8.662117 35 H 6.236233 4.591022 7.163799 5.781214 6.977159 36 H 7.688129 6.281474 8.734272 7.519780 8.668824 37 H 6.524874 5.381597 7.588149 6.626181 7.640253 38 H 6.927767 5.473249 7.827525 6.568903 7.678230 39 H 8.745732 7.049771 9.652241 8.139522 9.390142 40 H 11.157094 10.305414 12.404649 11.641553 12.636097 41 H 11.168787 9.505081 12.116757 10.595300 11.863641 42 H 9.265251 8.838664 10.462484 10.085749 10.845983 43 H 2.895961 4.318210 4.229387 5.311077 5.282914 44 H 9.872598 8.739833 10.700616 9.660626 10.610254 45 H 1.085683 3.404028 2.131301 3.873758 3.391650 46 H 3.393564 1.084527 3.873345 2.147062 3.400612 47 H 2.146650 3.873716 1.084833 3.409290 2.158872 48 H 3.873078 2.147929 3.409315 1.084972 2.157433 31 32 33 34 35 31 C 0.000000 32 H 9.785910 0.000000 33 H 8.521042 3.317597 0.000000 34 H 10.037745 2.569019 1.776977 0.000000 35 H 8.210968 3.060569 4.275283 4.710618 0.000000 36 H 9.938418 2.498864 4.737120 4.518080 1.773431 37 H 8.931493 2.488629 4.909479 4.843342 1.770744 38 H 8.864203 4.030506 2.554293 3.491569 3.458335 39 H 10.548512 4.301586 4.499853 4.654442 3.451930 40 H 13.995513 4.535381 6.139109 4.710532 6.451831 41 H 13.014516 5.800585 6.568794 6.208892 5.490226 42 H 12.162526 4.674774 3.658139 2.546088 6.692572 43 H 6.610932 5.158372 4.582480 5.174874 5.960174 44 H 11.664740 6.869204 4.780770 5.186707 7.116258 45 H 4.580654 6.830976 5.827101 6.880796 6.735062 46 H 4.595609 5.570764 4.821506 6.187305 3.668546 47 H 2.673298 8.947636 7.715080 9.019711 8.204365 48 H 2.673148 8.046439 7.004855 8.522523 5.964563 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 3.961374 4.801125 0.000000 39 H 3.100659 4.637033 2.389561 0.000000 40 H 4.964055 6.195004 6.000116 4.952906 0.000000 41 H 4.472013 6.239273 4.726476 2.500949 4.299540 42 H 6.163964 6.979446 4.552698 5.276650 4.176625 43 H 6.856942 5.698707 6.558921 8.254636 9.359621 44 H 7.135495 8.290574 3.752582 4.567548 6.642774 45 H 8.030280 6.812119 7.364087 9.212469 11.164699 46 H 5.407109 4.683924 4.680133 6.076087 9.572730 47 H 9.739507 8.541399 8.813696 10.691401 13.293351 48 H 7.736636 6.979381 6.749084 8.159685 12.007453 41 42 43 44 45 41 H 0.000000 42 H 6.043936 0.000000 43 H 10.421798 7.506735 0.000000 44 H 5.475200 4.164184 9.284021 0.000000 45 H 11.578289 9.168728 2.218197 10.171900 0.000000 46 H 8.513658 8.361940 4.797804 8.102460 4.296750 47 H 13.153903 11.222273 4.673888 11.557327 2.455818 48 H 10.571161 10.593164 6.336353 9.799006 4.958692 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.480758 4.304133 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): 0.2935729 0.0606676 0.0594685 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 3102.6126983189 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.12D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.19D-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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3219 504. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1353 250. Error on total polarization charges = 0.01362 SCF Done: E(RM06L) = -1795.65920560 A.U. after 19 cycles NFock= 19 Conv=0.19D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -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 0.13304000D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3219 504. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1353 250. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 4 New state 3 was old state 5 New state 4 was old state 1 New state 5 was old state 3 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 15 New state 9 was old state 12 New state 10 was old state 13 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 4 was old state 5 New state 5 was old state 4 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 100 NMult 90 NNew 10 Iteration 5 Dimension 110 NMult 100 NNew 10 Iteration 6 Dimension 120 NMult 110 NNew 10 Iteration 7 Dimension 129 NMult 120 NNew 9 Iteration 8 Dimension 137 NMult 129 NNew 8 Iteration 9 Dimension 144 NMult 137 NNew 7 Iteration 10 Dimension 152 NMult 144 NNew 8 Iteration 11 Dimension 160 NMult 152 NNew 8 Iteration 12 Dimension 168 NMult 160 NNew 8 Iteration 13 Dimension 174 NMult 168 NNew 6 Iteration 14 Dimension 178 NMult 174 NNew 4 Iteration 15 Dimension 179 NMult 178 NNew 1 *********************************************************************** 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 -1.7515 -0.3895 0.8631 3.9646 0.3635 2 1.6980 0.3485 -0.7099 3.5085 0.3395 3 -0.4037 -0.1065 0.2900 0.2584 0.0268 4 -0.7397 0.0252 -0.2379 0.6044 0.0632 5 -0.0288 -0.0594 0.0636 0.0084 0.0009 6 -0.1033 0.0679 -0.0972 0.0247 0.0027 7 0.2909 0.0829 -0.1093 0.1034 0.0114 8 0.3911 -0.0918 0.1686 0.1898 0.0212 9 0.2736 -0.0114 -0.0843 0.0821 0.0094 10 -0.4656 -0.0027 0.0819 0.2235 0.0257 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2296 0.0510 -0.1130 0.0681 0.3301 2 -0.2351 -0.0482 0.0982 0.0672 0.3088 3 0.0599 0.0159 -0.0430 0.0057 0.0244 4 0.1107 -0.0037 0.0360 0.0136 0.0577 5 0.0043 0.0086 -0.0097 0.0002 0.0008 6 0.0159 -0.0104 0.0149 0.0006 0.0024 7 -0.0457 -0.0127 0.0172 0.0025 0.0103 8 -0.0627 0.0146 -0.0270 0.0049 0.0194 9 -0.0450 0.0015 0.0138 0.0022 0.0086 10 0.0770 0.0007 -0.0136 0.0061 0.0236 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1152 1.0575 0.6736 2 -0.0803 -0.9337 -0.6785 3 0.0819 0.1592 0.1647 4 -0.1969 0.5976 0.2994 5 -0.0129 0.0127 0.0471 6 0.0149 0.0745 0.0427 7 0.0168 -0.1533 -0.1321 8 0.0885 -0.0785 -0.1099 9 -0.0313 -0.1836 -0.1119 10 -0.0755 0.3542 0.1689 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 3.5149 -0.1726 -0.3195 0.2748 -0.7826 0.1745 2 -3.3156 0.1592 0.2571 -0.2464 0.7602 -0.1403 3 1.1722 -0.0346 -0.1487 0.1024 -0.2595 0.0705 4 0.2775 -0.0575 0.2162 -0.0359 -0.0931 -0.1293 5 0.1575 -0.0296 -0.0252 0.0458 -0.0684 0.0394 6 -0.1599 -0.0097 -0.0144 0.0393 -0.1354 -0.0174 7 -0.6809 0.0443 0.0125 -0.0746 0.1604 -0.0280 8 0.7103 0.0368 -0.2888 0.0904 0.1430 0.1419 9 -0.3107 -0.0007 -0.0050 -0.0099 0.1592 0.0206 10 -0.1287 -0.0369 0.0548 -0.0547 -0.3156 -0.0178 <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 -34.1559 55.1835 1.0689 7.3655 89.25 2 -22.5606 22.9047 -13.9734 -4.5431 90.53 3 -10.9721 14.6698 -2.0841 0.5378 88.89 4 15.5699 -54.2917 -21.1277 -19.9498 99.41 5 -0.4472 0.2267 -1.5836 -0.6013 125.70 6 -2.0875 0.0258 2.5028 0.1470 87.25 7 0.9548 -1.0211 -4.6009 -1.5557 96.09 8 -5.7016 -19.0886 9.0534 -5.2456 109.31 9 -4.5400 -1.9129 4.7186 -0.5781 92.36 10 -2.2248 -20.9652 -9.0462 -10.7454 104.58 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 142.7089 291.2723 -411.1396 7.6139 2 96.4207 230.0916 -340.6387 -4.7088 3 23.3695 11.9903 -33.7768 0.5277 4 -103.0149 -10.6616 50.3765 -21.1000 5 -0.2635 0.5326 -2.1203 -0.6170 6 1.0908 -3.5785 2.9332 0.1485 7 -3.4657 8.9841 -10.2100 -1.5638 8 -24.4819 -5.0935 13.0997 -5.4919 9 6.0490 -1.4864 -6.6721 -0.7032 10 -24.8510 0.6675 -9.7817 -11.3217 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4022 -0.0199 -0.0975 0.5196 0.3464 2 -0.3992 -0.0168 -0.0697 0.4857 0.3238 3 -0.0242 -0.0017 -0.0125 0.0383 0.0256 4 -0.0819 -0.0001 -0.0086 0.0906 0.0604 5 -0.0001 -0.0005 -0.0006 0.0013 0.0008 6 -0.0016 -0.0007 -0.0015 0.0038 0.0025 7 -0.0133 -0.0011 -0.0019 0.0162 0.0108 8 -0.0245 -0.0013 -0.0045 0.0304 0.0203 9 -0.0123 -0.0000 -0.0012 0.0135 0.0090 10 -0.0358 -0.0000 -0.0011 0.0370 0.0246 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.7421 eV 331.32 nm f=0.3635 =0.000 112 -> 114 0.36806 113 -> 114 0.59028 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.52168649 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 3.9500 eV 313.89 nm f=0.3395 =0.000 112 -> 114 0.59941 113 -> 114 -0.34481 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.2296 eV 293.13 nm f=0.0268 =0.000 111 -> 114 0.67384 113 -> 115 -0.16940 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2657 eV 290.66 nm f=0.0632 =0.000 109 -> 114 0.26751 111 -> 114 0.17589 113 -> 115 0.59385 113 -> 117 0.13045 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.2946 eV 288.70 nm f=0.0009 =0.000 110 -> 114 0.70390 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.4142 eV 280.88 nm f=0.0027 =0.000 109 -> 114 -0.10229 113 -> 116 0.69681 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.4829 eV 276.57 nm f=0.0114 =0.000 108 -> 114 0.69628 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.5556 eV 272.16 nm f=0.0212 =0.000 107 -> 114 -0.12654 109 -> 114 0.32408 113 -> 115 -0.20565 113 -> 117 0.53649 113 -> 119 0.13386 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.6865 eV 264.56 nm f=0.0094 =0.000 106 -> 114 0.56394 107 -> 114 0.39387 112 -> 115 -0.14113 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.6949 eV 264.08 nm f=0.0257 =0.000 106 -> 114 0.16675 109 -> 114 -0.16273 112 -> 115 0.60995 113 -> 117 0.12410 113 -> 118 0.10849 113 -> 119 0.18076 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58041 -24.53982 -24.53289 -18.98083 -14.28002 Alpha occ. eigenvalues -- -14.21867 -14.18762 -14.18477 -14.17979 -10.15960 Alpha occ. eigenvalues -- -10.15627 -10.14851 -10.13031 -10.12889 -10.11671 Alpha occ. eigenvalues -- -10.11231 -10.10603 -10.10327 -10.09898 -10.09414 Alpha occ. eigenvalues -- -10.09102 -10.09021 -10.08264 -10.08188 -10.08158 Alpha occ. eigenvalues -- -10.07777 -10.07733 -10.07584 -10.07150 -10.07107 Alpha occ. eigenvalues -- -10.05046 -7.93752 -5.84847 -5.84452 -5.84102 Alpha occ. eigenvalues -- -1.22828 -1.22409 -1.06293 -1.02130 -0.94554 Alpha occ. eigenvalues -- -0.89172 -0.87767 -0.85425 -0.84917 -0.82780 Alpha occ. eigenvalues -- -0.80052 -0.77943 -0.77333 -0.74870 -0.74166 Alpha occ. eigenvalues -- -0.73935 -0.71881 -0.70183 -0.64827 -0.63363 Alpha occ. eigenvalues -- -0.61413 -0.61269 -0.60718 -0.60057 -0.58272 Alpha occ. eigenvalues -- -0.57395 -0.56078 -0.54317 -0.53190 -0.51885 Alpha occ. eigenvalues -- -0.51684 -0.51208 -0.49435 -0.49111 -0.47477 Alpha occ. eigenvalues -- -0.47258 -0.45655 -0.45050 -0.44926 -0.43919 Alpha occ. eigenvalues -- -0.43813 -0.43046 -0.42631 -0.41964 -0.41573 Alpha occ. eigenvalues -- -0.41042 -0.40848 -0.40706 -0.40544 -0.39699 Alpha occ. eigenvalues -- -0.38829 -0.38065 -0.37807 -0.36987 -0.36605 Alpha occ. eigenvalues -- -0.35307 -0.35128 -0.34777 -0.34114 -0.34100 Alpha occ. eigenvalues -- -0.33861 -0.33757 -0.33362 -0.33195 -0.32576 Alpha occ. eigenvalues -- -0.31224 -0.30828 -0.28812 -0.28312 -0.27047 Alpha occ. eigenvalues -- -0.26896 -0.26790 -0.26097 -0.25831 -0.25418 Alpha occ. eigenvalues -- -0.25151 -0.23887 -0.21754 Alpha virt. eigenvalues -- -0.09648 -0.06666 -0.05562 -0.05114 -0.04480 Alpha virt. eigenvalues -- -0.04304 -0.02424 -0.01221 -0.00678 -0.00560 Alpha virt. eigenvalues -- -0.00420 -0.00282 -0.00042 0.00383 0.00687 Alpha virt. eigenvalues -- 0.00829 0.01676 0.01903 0.02165 0.02379 Alpha virt. eigenvalues -- 0.02474 0.02760 0.03338 0.03962 0.04144 Alpha virt. eigenvalues -- 0.04540 0.04695 0.04823 0.04967 0.05616 Alpha virt. eigenvalues -- 0.05923 0.06142 0.06218 0.06524 0.06761 Alpha virt. eigenvalues -- 0.07076 0.07227 0.07636 0.08216 0.08423 Alpha virt. eigenvalues -- 0.08617 0.08997 0.09053 0.09177 0.09657 Alpha virt. eigenvalues -- 0.10046 0.10103 0.10161 0.10371 0.10620 Alpha virt. eigenvalues -- 0.10968 0.11083 0.11250 0.11512 0.11740 Alpha virt. eigenvalues -- 0.11836 0.11932 0.12073 0.12240 0.12297 Alpha virt. eigenvalues -- 0.12511 0.12630 0.12916 0.12974 0.13169 Alpha virt. eigenvalues -- 0.13491 0.13552 0.13702 0.13989 0.14094 Alpha virt. eigenvalues -- 0.14202 0.14600 0.14787 0.14839 0.15014 Alpha virt. eigenvalues -- 0.15630 0.15686 0.15829 0.15944 0.16078 Alpha virt. eigenvalues -- 0.16270 0.16401 0.16592 0.16918 0.16988 Alpha virt. eigenvalues -- 0.17420 0.17521 0.17762 0.17922 0.18059 Alpha virt. eigenvalues -- 0.18432 0.18684 0.18906 0.19011 0.19152 Alpha virt. eigenvalues -- 0.19310 0.19705 0.19929 0.20116 0.20213 Alpha virt. eigenvalues -- 0.20505 0.20723 0.21132 0.21448 0.21512 Alpha virt. eigenvalues -- 0.21863 0.22152 0.22377 0.22496 0.22767 Alpha virt. eigenvalues -- 0.22905 0.23224 0.23397 0.23487 0.23779 Alpha virt. eigenvalues -- 0.23990 0.24213 0.24498 0.24734 0.24829 Alpha virt. eigenvalues -- 0.25033 0.25206 0.25415 0.25538 0.25702 Alpha virt. eigenvalues -- 0.25879 0.26205 0.26484 0.26641 0.26750 Alpha virt. eigenvalues -- 0.27203 0.27355 0.27506 0.27695 0.27803 Alpha virt. eigenvalues -- 0.27893 0.28153 0.28351 0.28688 0.28744 Alpha virt. eigenvalues -- 0.29243 0.29489 0.29694 0.30077 0.30113 Alpha virt. eigenvalues -- 0.30434 0.30635 0.30699 0.30808 0.31522 Alpha virt. eigenvalues -- 0.31748 0.31984 0.32336 0.32576 0.32760 Alpha virt. eigenvalues -- 0.32970 0.33311 0.33704 0.34302 0.34363 Alpha virt. eigenvalues -- 0.34596 0.34940 0.35244 0.35591 0.35764 Alpha virt. eigenvalues -- 0.36142 0.36243 0.36414 0.36789 0.37063 Alpha virt. eigenvalues -- 0.37380 0.37995 0.38263 0.38529 0.38729 Alpha virt. eigenvalues -- 0.38832 0.39280 0.39673 0.39930 0.40039 Alpha virt. eigenvalues -- 0.40214 0.40544 0.40866 0.41103 0.41207 Alpha virt. eigenvalues -- 0.41645 0.42003 0.42494 0.42790 0.43118 Alpha virt. eigenvalues -- 0.43395 0.43810 0.44151 0.44453 0.44752 Alpha virt. eigenvalues -- 0.45245 0.45440 0.45694 0.45953 0.46196 Alpha virt. eigenvalues -- 0.46330 0.46671 0.47030 0.47567 0.48078 Alpha virt. eigenvalues -- 0.48718 0.48770 0.48966 0.49151 0.49405 Alpha virt. eigenvalues -- 0.50166 0.50558 0.50848 0.51338 0.51427 Alpha virt. eigenvalues -- 0.51598 0.52075 0.52403 0.52639 0.52819 Alpha virt. eigenvalues -- 0.53464 0.53826 0.54300 0.54515 0.54720 Alpha virt. eigenvalues -- 0.54950 0.55486 0.55815 0.56304 0.56417 Alpha virt. eigenvalues -- 0.56724 0.57018 0.57441 0.57792 0.57919 Alpha virt. eigenvalues -- 0.58161 0.58792 0.59267 0.59405 0.59622 Alpha virt. eigenvalues -- 0.59965 0.60289 0.60504 0.60574 0.60900 Alpha virt. eigenvalues -- 0.61716 0.61864 0.62256 0.62341 0.62604 Alpha virt. eigenvalues -- 0.63317 0.63878 0.64311 0.64492 0.64759 Alpha virt. eigenvalues -- 0.65198 0.65722 0.65923 0.66062 0.66448 Alpha virt. eigenvalues -- 0.66619 0.67114 0.67320 0.67570 0.68110 Alpha virt. eigenvalues -- 0.68324 0.68460 0.68871 0.69248 0.69510 Alpha virt. eigenvalues -- 0.70319 0.70690 0.70899 0.71422 0.71678 Alpha virt. eigenvalues -- 0.71692 0.72356 0.72445 0.72840 0.73139 Alpha virt. eigenvalues -- 0.73251 0.73810 0.73929 0.74285 0.74504 Alpha virt. eigenvalues -- 0.74869 0.75037 0.75257 0.75765 0.75980 Alpha virt. eigenvalues -- 0.76451 0.76791 0.76922 0.77548 0.77694 Alpha virt. eigenvalues -- 0.78092 0.78517 0.79342 0.79375 0.79647 Alpha virt. eigenvalues -- 0.79987 0.80460 0.80659 0.81193 0.81408 Alpha virt. eigenvalues -- 0.81751 0.82287 0.82542 0.82753 0.82997 Alpha virt. eigenvalues -- 0.83303 0.83912 0.84296 0.84366 0.84570 Alpha virt. eigenvalues -- 0.85500 0.85654 0.86068 0.86319 0.86797 Alpha virt. eigenvalues -- 0.87249 0.87413 0.87561 0.87647 0.88230 Alpha virt. eigenvalues -- 0.88761 0.88923 0.89428 0.89536 0.89838 Alpha virt. eigenvalues -- 0.90059 0.90970 0.91070 0.91498 0.91592 Alpha virt. eigenvalues -- 0.91810 0.91948 0.92439 0.92603 0.92728 Alpha virt. eigenvalues -- 0.93427 0.93635 0.94028 0.94082 0.94593 Alpha virt. eigenvalues -- 0.95502 0.95738 0.96042 0.96200 0.96378 Alpha virt. eigenvalues -- 0.96563 0.97159 0.97601 0.98054 0.98525 Alpha virt. eigenvalues -- 0.98979 0.99594 0.99849 1.00316 1.00389 Alpha virt. eigenvalues -- 1.01428 1.01545 1.02221 1.02690 1.03084 Alpha virt. eigenvalues -- 1.03298 1.04075 1.04312 1.04729 1.05255 Alpha virt. eigenvalues -- 1.05601 1.06077 1.06502 1.06806 1.07355 Alpha virt. eigenvalues -- 1.08127 1.08786 1.09141 1.09490 1.10275 Alpha virt. eigenvalues -- 1.10819 1.11187 1.11684 1.12032 1.12332 Alpha virt. eigenvalues -- 1.13436 1.13600 1.14558 1.14906 1.15885 Alpha virt. eigenvalues -- 1.16223 1.16647 1.16907 1.17124 1.17502 Alpha virt. eigenvalues -- 1.18317 1.18511 1.19497 1.19574 1.20293 Alpha virt. eigenvalues -- 1.20512 1.21557 1.21661 1.21992 1.22792 Alpha virt. eigenvalues -- 1.23227 1.23508 1.24056 1.25105 1.25494 Alpha virt. eigenvalues -- 1.26280 1.26968 1.27307 1.27720 1.28376 Alpha virt. eigenvalues -- 1.28727 1.29209 1.29385 1.30314 1.30486 Alpha virt. eigenvalues -- 1.30761 1.31411 1.32030 1.32912 1.33253 Alpha virt. eigenvalues -- 1.33518 1.34384 1.35245 1.35638 1.36358 Alpha virt. eigenvalues -- 1.37063 1.37098 1.38068 1.38690 1.39501 Alpha virt. eigenvalues -- 1.40298 1.40598 1.41238 1.41732 1.42703 Alpha virt. eigenvalues -- 1.43556 1.43586 1.44050 1.44499 1.45160 Alpha virt. eigenvalues -- 1.45456 1.45929 1.46625 1.46984 1.47537 Alpha virt. eigenvalues -- 1.47908 1.48207 1.48491 1.49289 1.51034 Alpha virt. eigenvalues -- 1.51607 1.52280 1.52678 1.53505 1.53719 Alpha virt. eigenvalues -- 1.54717 1.55483 1.55527 1.56096 1.56944 Alpha virt. eigenvalues -- 1.57653 1.58870 1.59022 1.59710 1.60957 Alpha virt. eigenvalues -- 1.61605 1.62275 1.62460 1.63529 1.64244 Alpha virt. eigenvalues -- 1.64645 1.65867 1.66469 1.66973 1.68221 Alpha virt. eigenvalues -- 1.69461 1.70021 1.70080 1.71731 1.72692 Alpha virt. eigenvalues -- 1.73756 1.74378 1.74827 1.75673 1.75890 Alpha virt. eigenvalues -- 1.76684 1.77291 1.79205 1.80192 1.81174 Alpha virt. eigenvalues -- 1.81517 1.82053 1.82767 1.83687 1.85096 Alpha virt. eigenvalues -- 1.85680 1.85935 1.86679 1.88400 1.89427 Alpha virt. eigenvalues -- 1.90305 1.90518 1.91225 1.92907 1.93109 Alpha virt. eigenvalues -- 1.93941 1.94570 1.95170 1.95956 1.97068 Alpha virt. eigenvalues -- 1.97653 1.98819 2.00215 2.00556 2.01148 Alpha virt. eigenvalues -- 2.01415 2.02066 2.03803 2.04616 2.05953 Alpha virt. eigenvalues -- 2.06036 2.07190 2.08238 2.08540 2.09336 Alpha virt. eigenvalues -- 2.10833 2.11482 2.12140 2.12344 2.12621 Alpha virt. eigenvalues -- 2.14218 2.14789 2.16735 2.16982 2.19071 Alpha virt. eigenvalues -- 2.20365 2.20525 2.21479 2.22921 2.24729 Alpha virt. eigenvalues -- 2.26032 2.27128 2.27769 2.28579 2.30047 Alpha virt. eigenvalues -- 2.31858 2.33012 2.33780 2.33798 2.34431 Alpha virt. eigenvalues -- 2.35259 2.36410 2.39662 2.39748 2.41535 Alpha virt. eigenvalues -- 2.42183 2.43173 2.44413 2.44936 2.46894 Alpha virt. eigenvalues -- 2.47772 2.48755 2.50507 2.51664 2.52491 Alpha virt. eigenvalues -- 2.53287 2.53819 2.55382 2.56126 2.56905 Alpha virt. eigenvalues -- 2.57627 2.58441 2.60520 2.61004 2.61532 Alpha virt. eigenvalues -- 2.62180 2.62650 2.64648 2.66136 2.68057 Alpha virt. eigenvalues -- 2.68927 2.68941 2.69558 2.71308 2.73237 Alpha virt. eigenvalues -- 2.75618 2.77317 2.80072 2.80272 2.80832 Alpha virt. eigenvalues -- 2.81273 2.82984 2.83519 2.84258 2.85456 Alpha virt. eigenvalues -- 2.87138 2.88322 2.89231 2.89871 2.90337 Alpha virt. eigenvalues -- 2.90718 2.91864 2.93201 2.93778 2.94466 Alpha virt. eigenvalues -- 2.94929 2.95308 2.96027 2.96773 2.97650 Alpha virt. eigenvalues -- 2.98977 2.99190 3.00025 3.01001 3.02031 Alpha virt. eigenvalues -- 3.02878 3.03213 3.03614 3.04942 3.05717 Alpha virt. eigenvalues -- 3.08177 3.08947 3.10588 3.11748 3.12588 Alpha virt. eigenvalues -- 3.13044 3.14226 3.14994 3.15140 3.16020 Alpha virt. eigenvalues -- 3.17276 3.18112 3.18794 3.19003 3.20352 Alpha virt. eigenvalues -- 3.20908 3.22825 3.23016 3.23984 3.24524 Alpha virt. eigenvalues -- 3.25057 3.26704 3.27389 3.27980 3.29738 Alpha virt. eigenvalues -- 3.30168 3.31959 3.33432 3.34304 3.34877 Alpha virt. eigenvalues -- 3.35530 3.36659 3.37756 3.38318 3.38834 Alpha virt. eigenvalues -- 3.38988 3.39669 3.40547 3.41242 3.42313 Alpha virt. eigenvalues -- 3.42631 3.43659 3.44521 3.44930 3.45505 Alpha virt. eigenvalues -- 3.45767 3.47163 3.47279 3.47527 3.48159 Alpha virt. eigenvalues -- 3.48493 3.49358 3.49930 3.50195 3.50514 Alpha virt. eigenvalues -- 3.51055 3.51225 3.52818 3.53341 3.53605 Alpha virt. eigenvalues -- 3.53841 3.54575 3.54783 3.55931 3.57235 Alpha virt. eigenvalues -- 3.57552 3.58892 3.59543 3.59759 3.60234 Alpha virt. eigenvalues -- 3.60937 3.61757 3.62431 3.62857 3.63456 Alpha virt. eigenvalues -- 3.64022 3.64140 3.64882 3.65712 3.66283 Alpha virt. eigenvalues -- 3.67114 3.67405 3.68465 3.68959 3.69704 Alpha virt. eigenvalues -- 3.69875 3.70439 3.70986 3.71195 3.71798 Alpha virt. eigenvalues -- 3.72361 3.73040 3.73188 3.74205 3.75113 Alpha virt. eigenvalues -- 3.75760 3.75833 3.76651 3.77935 3.78498 Alpha virt. eigenvalues -- 3.79075 3.80306 3.80646 3.80862 3.81736 Alpha virt. eigenvalues -- 3.82045 3.82294 3.83803 3.84821 3.85585 Alpha virt. eigenvalues -- 3.86572 3.87212 3.88085 3.88746 3.89224 Alpha virt. eigenvalues -- 3.90033 3.90682 3.91319 3.92298 3.92656 Alpha virt. eigenvalues -- 3.94316 3.95096 3.96234 3.96559 3.97562 Alpha virt. eigenvalues -- 3.98650 4.00312 4.00982 4.02766 4.03729 Alpha virt. eigenvalues -- 4.05098 4.05680 4.06766 4.08758 4.11196 Alpha virt. eigenvalues -- 4.11817 4.12637 4.13368 4.13761 4.14659 Alpha virt. eigenvalues -- 4.15975 4.16084 4.17524 4.18027 4.19325 Alpha virt. eigenvalues -- 4.20343 4.21293 4.23126 4.23862 4.24553 Alpha virt. eigenvalues -- 4.26508 4.27591 4.28570 4.29481 4.30533 Alpha virt. eigenvalues -- 4.31321 4.32973 4.34070 4.37680 4.41144 Alpha virt. eigenvalues -- 4.46913 4.47064 4.49732 4.53138 4.60761 Alpha virt. eigenvalues -- 4.61132 4.62171 4.64923 4.65604 4.67214 Alpha virt. eigenvalues -- 4.70619 4.77879 4.79238 4.82063 4.89075 Alpha virt. eigenvalues -- 4.89955 4.90689 4.92130 4.92683 4.95719 Alpha virt. eigenvalues -- 4.96112 5.04970 5.11078 5.12406 5.12717 Alpha virt. eigenvalues -- 5.13836 5.15196 5.17408 5.19402 5.20475 Alpha virt. eigenvalues -- 5.20531 5.23308 5.25305 5.27455 5.27766 Alpha virt. eigenvalues -- 5.33277 5.34730 5.36765 5.39336 5.40292 Alpha virt. eigenvalues -- 5.42513 5.45339 5.49729 5.50638 5.57208 Alpha virt. eigenvalues -- 5.63413 5.66825 5.68983 5.75955 5.76713 Alpha virt. eigenvalues -- 5.82900 5.86482 6.03316 6.04855 6.46418 Alpha virt. eigenvalues -- 6.57818 6.61059 6.73821 6.87951 6.98572 Alpha virt. eigenvalues -- 7.14709 7.24249 7.35180 7.42006 7.65197 Alpha virt. eigenvalues -- 8.19751 8.23470 8.26469 8.27782 8.28638 Alpha virt. eigenvalues -- 8.30894 8.31396 8.33501 8.36410 8.42599 Alpha virt. eigenvalues -- 8.44767 8.44903 8.45758 8.48114 8.49567 Alpha virt. eigenvalues -- 8.52822 8.53313 8.54889 8.55440 8.56119 Alpha virt. eigenvalues -- 8.58066 8.58196 8.59568 8.59806 8.61876 Alpha virt. eigenvalues -- 8.62465 8.63971 8.66650 8.68246 8.68447 Alpha virt. eigenvalues -- 8.69523 8.71167 8.71514 8.72443 8.73630 Alpha virt. eigenvalues -- 8.74825 8.76795 8.79163 8.80196 8.80831 Alpha virt. eigenvalues -- 8.82450 8.82937 8.85342 8.85965 8.88445 Alpha virt. eigenvalues -- 8.89619 8.92175 8.94843 8.97513 8.97711 Alpha virt. eigenvalues -- 8.98852 9.17689 9.23856 9.33473 9.34283 Alpha virt. eigenvalues -- 9.37542 9.44000 9.44831 9.70761 9.76039 Alpha virt. eigenvalues -- 9.97282 10.00216 17.52155 17.94339 18.02926 Alpha virt. eigenvalues -- 23.83784 23.86848 24.01124 24.07280 24.11437 Alpha virt. eigenvalues -- 24.13773 24.14910 24.15856 24.17053 24.19054 Alpha virt. eigenvalues -- 24.20087 24.20196 24.22375 24.24534 24.28826 Alpha virt. eigenvalues -- 24.29707 24.31474 24.32647 24.34547 24.38532 Alpha virt. eigenvalues -- 24.39017 24.42446 35.80490 35.82126 35.92970 Alpha virt. eigenvalues -- 35.97309 36.06324 50.43842 67.20610 67.26612 Alpha virt. eigenvalues -- 190.05531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 21.339209 -0.005437 0.000025 0.007854 -0.104598 -0.094943 2 F -0.005437 9.320689 -0.001325 -0.001179 -0.029253 0.000306 3 F 0.000025 -0.001325 9.375464 0.000033 0.000403 -0.000002 4 O 0.007854 -0.001179 0.000033 8.549888 -0.061251 -0.011197 5 N -0.104598 -0.029253 0.000403 -0.061251 6.680780 -0.002617 6 N -0.094943 0.000306 -0.000002 -0.011197 -0.002617 7.612834 7 N -0.013992 0.000892 0.000003 0.047356 0.089665 0.004137 8 N -0.002180 0.002634 0.000207 -0.002820 -0.035636 -0.000366 9 N 0.000070 -0.000000 0.000000 -0.000000 0.000000 -0.000013 10 C -0.530073 -0.149781 -0.001037 0.231252 0.090070 0.038250 11 C 0.617943 -0.092003 0.001331 -0.073913 -0.107359 -0.522943 12 C 1.393906 0.119226 0.002166 0.130879 -1.083412 0.166356 13 C -0.416333 -0.099867 0.005431 -0.159739 0.171176 0.098373 14 C -0.366484 0.018055 -0.000687 0.086359 -0.023208 0.143584 15 C -4.049194 0.037867 0.000036 0.109137 -0.066880 -0.262495 16 C -0.296015 0.103486 -0.008121 0.004327 0.221536 0.044360 17 C -0.051882 0.009604 -0.089285 -0.239330 0.239495 -0.030889 18 C 4.484544 0.004687 -0.000002 -0.052873 -0.058334 0.047633 19 C -0.009764 0.091484 -0.160210 0.015513 0.104396 -0.002050 20 C 0.015935 -0.011566 -0.118677 0.004370 -0.026190 -0.010273 21 C 0.036242 -0.034481 -0.003366 -0.037933 0.338660 0.007491 22 C -4.472321 -0.003458 -0.000001 0.013916 0.016867 0.214633 23 C -0.018978 0.045003 0.368225 0.004825 0.033627 0.001011 24 C 0.593122 0.000214 -0.000000 -0.022486 0.000558 -0.130641 25 C -0.000590 0.000840 0.000147 0.019551 -0.029201 0.002097 26 C -0.446705 0.000046 -0.000000 -0.003987 -0.002834 0.032650 27 C 0.432880 -0.000027 0.000000 0.010854 0.000088 0.129399 28 C 0.014032 0.000002 0.000000 -0.000991 -0.000270 -0.007991 29 C -0.000348 -0.000004 0.000000 0.009265 -0.000284 -0.006713 30 C -0.070738 0.000001 -0.000000 0.000465 0.000022 0.043392 31 C -0.021053 0.000000 -0.000000 0.000098 0.000007 0.005946 32 H -0.289325 0.029422 -0.000076 -0.013145 -0.027616 -0.010806 33 H -0.075159 0.003551 -0.000032 0.032625 0.013165 -0.018405 34 H -0.229738 -0.042720 -0.000117 0.005293 0.195811 0.009479 35 H 0.003654 -0.000625 0.000071 -0.006704 0.002494 -0.002490 36 H -0.044411 -0.000040 -0.001268 0.001768 0.009005 0.022726 37 H 0.023310 -0.000022 0.000009 0.005490 -0.003314 0.005064 38 H 0.008253 -0.001042 0.000105 0.104531 -0.001810 -0.002296 39 H -0.008730 0.001423 -0.003885 0.017765 0.004523 0.005393 40 H 0.001759 -0.021288 -0.012243 -0.000268 0.000325 -0.000048 41 H 0.000275 0.000224 -0.015698 -0.000800 -0.003307 -0.000111 42 H 0.004433 0.005564 -0.000186 -0.000697 -0.025649 -0.000009 43 H -0.269936 -0.000126 -0.000000 -0.000018 -0.001013 -0.018091 44 H -0.000050 -0.000122 -0.000051 0.001339 0.031088 0.000081 45 H 0.005656 0.000005 0.000000 0.000041 0.000039 0.015513 46 H 0.000015 0.000011 -0.000000 0.004511 -0.000954 0.001475 47 H 0.001652 -0.000000 -0.000000 -0.000004 0.000000 -0.001471 48 H 0.001139 -0.000000 0.000000 -0.000181 0.000017 -0.000395 7 8 9 10 11 12 1 S -0.013992 -0.002180 0.000070 -0.530073 0.617943 1.393906 2 F 0.000892 0.002634 -0.000000 -0.149781 -0.092003 0.119226 3 F 0.000003 0.000207 0.000000 -0.001037 0.001331 0.002166 4 O 0.047356 -0.002820 -0.000000 0.231252 -0.073913 0.130879 5 N 0.089665 -0.035636 0.000000 0.090070 -0.107359 -1.083412 6 N 0.004137 -0.000366 -0.000013 0.038250 -0.522943 0.166356 7 N 7.312566 0.018347 -0.000000 -0.114889 -0.102864 -0.525611 8 N 0.018347 6.752699 0.000000 0.012442 -0.001295 0.041885 9 N -0.000000 0.000000 6.429884 -0.000006 0.000024 -0.000000 10 C -0.114889 0.012442 -0.000006 14.556869 -1.613309 -3.184088 11 C -0.102864 -0.001295 0.000024 -1.613309 11.341788 -0.244655 12 C -0.525611 0.041885 -0.000000 -3.184088 -0.244655 18.110782 13 C 0.189023 0.019717 -0.000001 2.100168 -2.290146 -2.162520 14 C 0.007572 0.000864 0.000004 0.204015 -0.881375 -0.287443 15 C -0.014737 0.003154 0.000065 -1.817987 0.950815 -0.532756 16 C 0.097035 0.019638 -0.000000 -0.942143 -1.263203 -0.941364 17 C 0.082901 -0.000094 0.000000 -0.618221 -0.076586 -2.135257 18 C -0.028487 -0.001575 -0.000494 -0.968808 1.144025 0.586427 19 C -0.035171 -0.016008 0.000000 -0.681278 0.282635 -0.306065 20 C -0.021354 -0.009389 0.000000 -0.036487 0.372760 0.184439 21 C -0.045677 0.293872 -0.000000 0.012934 -0.175328 -0.740438 22 C 0.017899 0.000614 0.000494 0.306289 -0.970190 -0.481391 23 C 0.052868 0.008470 -0.000000 -0.732060 -0.273526 -0.418240 24 C -0.004086 0.000026 0.045782 -0.058050 0.100269 0.003133 25 C 0.258191 0.349160 -0.000000 -0.023725 0.017982 0.102792 26 C -0.000649 0.000006 0.002125 -0.066526 0.004187 0.040995 27 C 0.001606 -0.000155 -0.016278 0.027566 0.032859 0.013631 28 C -0.000305 0.000002 -0.021815 -0.017120 0.019412 0.013270 29 C 0.001722 -0.000016 0.014838 0.010569 -0.031195 -0.018715 30 C 0.000283 -0.000001 0.621146 0.014510 -0.014844 -0.002943 31 C 0.000039 0.000000 0.028615 0.003139 -0.008084 -0.001062 32 H -0.002037 0.001291 -0.000000 -0.478975 0.379496 0.022247 33 H 0.025625 0.010968 -0.000002 0.271506 0.009425 -0.126771 34 H 0.077656 -0.006416 0.000000 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-0.000000 -0.000000 3 F -0.000000 -0.000051 0.000000 -0.000000 -0.000000 0.000000 4 O -0.000018 0.001339 0.000041 0.004511 -0.000004 -0.000181 5 N -0.001013 0.031088 0.000039 -0.000954 0.000000 0.000017 6 N -0.018091 0.000081 0.015513 0.001475 -0.001471 -0.000395 7 N 0.000221 -0.040433 -0.000032 0.000014 -0.000001 -0.000027 8 N 0.000030 -0.003776 -0.000005 -0.000022 0.000000 0.000000 9 N 0.000029 -0.000000 -0.000470 -0.000447 -0.000684 -0.000904 10 C -0.013810 -0.004764 0.002931 -0.003697 -0.000245 -0.000314 11 C 0.005450 -0.001591 -0.004400 -0.009936 0.000238 -0.000085 12 C -0.007498 0.020262 0.003453 0.007274 -0.000133 -0.000037 13 C 0.008872 -0.000098 -0.000951 0.002539 0.000042 -0.000118 14 C -0.004804 0.000221 0.000426 -0.010377 0.000034 0.001438 15 C 0.084287 -0.000343 -0.039079 -0.059225 0.007021 0.009807 16 C 0.005698 0.002532 -0.000346 0.000408 0.000012 -0.000016 17 C -0.001991 0.000187 0.000234 -0.000004 -0.000014 -0.000154 18 C -0.253445 -0.000380 0.051524 0.032929 0.014514 0.008266 19 C 0.000491 0.005486 -0.000013 -0.000148 0.000000 0.000003 20 C -0.000208 -0.002897 0.000018 -0.000030 -0.000001 -0.000012 21 C -0.001305 -0.043715 0.000171 0.000100 -0.000005 -0.000006 22 C 0.637150 0.000196 -0.062653 0.039443 0.017276 0.000583 23 C 0.000124 -0.002630 -0.000004 0.000064 0.000000 -0.000003 24 C -0.112032 -0.000016 -0.017652 -0.066297 0.073429 0.058982 25 C 0.000230 0.368231 -0.000013 0.000218 0.000001 -0.000008 26 C 0.115737 -0.000012 0.331902 -0.022648 0.044618 0.016230 27 C -0.039190 0.000016 -0.002888 0.325663 -0.002212 0.027713 28 C -0.041990 -0.000001 0.143220 -0.060332 0.151836 0.052041 29 C 0.016309 0.000037 -0.053113 0.173482 0.058322 0.184995 30 C 0.016545 0.000004 -0.014364 -0.024337 0.054442 0.043034 31 C 0.002353 0.000000 0.032312 0.016981 -0.115879 -0.093352 32 H 0.012648 -0.000229 -0.001149 0.000764 0.000035 -0.000052 33 H -0.008366 -0.004493 0.000009 -0.000853 -0.000034 -0.000037 34 H 0.007611 0.003247 -0.000728 -0.000050 0.000021 0.000001 35 H -0.000815 0.000011 0.000432 -0.005073 -0.000030 0.000399 36 H -0.000456 -0.000008 0.000037 -0.000211 -0.000003 0.000038 37 H -0.000815 -0.000015 0.000230 0.000835 -0.000004 -0.000020 38 H -0.000161 -0.003646 0.000088 -0.003161 -0.000002 0.000146 39 H -0.000006 -0.000117 0.000010 0.000275 -0.000001 0.000000 40 H -0.000009 0.000108 0.000000 -0.000007 0.000000 0.000000 41 H 0.000005 -0.000021 -0.000001 -0.000005 0.000000 0.000000 42 H -0.000186 -0.001894 0.000016 0.000001 -0.000000 -0.000000 43 H 0.623857 0.000008 -0.049662 0.001770 0.005224 -0.000858 44 H 0.000008 0.424076 0.000001 0.000039 0.000000 -0.000002 45 H -0.049662 0.000001 0.412509 -0.008682 -0.017263 0.004736 46 H 0.001770 0.000039 -0.008682 0.381764 0.003845 -0.016547 47 H 0.005224 0.000000 -0.017263 0.003845 0.376162 -0.003401 48 H -0.000858 -0.000002 0.004736 -0.016547 -0.003401 0.370109 Mulliken charges: 1 1 S -1.096929 2 F -0.300874 3 F -0.337390 4 O -0.729786 5 N 0.451170 6 N -0.514929 7 N -0.364445 8 N -0.466813 9 N -0.101962 10 C 0.066063 11 C -0.327175 12 C -1.067500 13 C 0.249190 14 C -1.000921 15 C 2.057567 16 C 0.202262 17 C -0.053902 18 C -0.897459 19 C -0.127079 20 C -0.349691 21 C 0.139012 22 C 0.961220 23 C -0.348889 24 C 0.439048 25 C 0.083337 26 C -0.236001 27 C -0.394483 28 C -0.487638 29 C -0.528502 30 C 1.223845 31 C -1.454554 32 H 0.285053 33 H 0.335816 34 H 0.422823 35 H 0.270207 36 H 0.222513 37 H 0.303714 38 H 0.490009 39 H 0.363853 40 H 0.310848 41 H 0.311035 42 H 0.225964 43 H 0.282140 44 H 0.254134 45 H 0.267957 46 H 0.298626 47 H 0.332664 48 H 0.336850 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.096929 2 F -0.300874 3 F -0.337390 4 O -0.239778 5 N 0.451170 6 N -0.514929 7 N -0.364445 8 N -0.466813 9 N -0.101962 10 C 0.066063 11 C -0.042122 12 C -0.308861 13 C 0.249190 14 C -0.204486 15 C 2.057567 16 C 0.202262 17 C 0.309951 18 C -0.897459 19 C 0.183769 20 C -0.038656 21 C 0.364976 22 C 1.243360 23 C -0.348889 24 C 0.439048 25 C 0.337472 26 C 0.031957 27 C -0.095857 28 C -0.154974 29 C -0.191652 30 C 1.223845 31 C -1.454554 Electronic spatial extent (au): = 17560.9701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3421 Y= -3.0854 Z= 5.2120 Tot= 8.0761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -266.3066 YY= -190.4086 ZZ= -169.2773 XY= -0.5025 XZ= 27.7092 YZ= -4.7162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6424 YY= 18.2556 ZZ= 39.3868 XY= -0.5025 XZ= 27.7092 YZ= -4.7162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -669.3267 YYY= 19.8476 ZZZ= -33.5354 XYY= 12.0118 XXY= -111.2250 XXZ= 238.5803 XZZ= -28.7163 YZZ= 13.7318 YYZ= -36.0281 XYZ= 32.7274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27788.5305 YYYY= -2604.7123 ZZZZ= -2036.0480 XXXY= -112.4015 XXXZ= 1935.2429 YYYX= 538.4721 YYYZ= -36.9465 ZZZX= 124.9560 ZZZY= 56.2944 XXYY= -3920.5996 XXZZ= -3633.3715 YYZZ= -798.3969 XXYZ= 18.3102 YYXZ= 78.5562 ZZXY= 49.1719 N-N= 3.102612698319D+03 E-N=-1.041331254993D+04 KE= 1.789534314363D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\02-Jul-2023\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chloroform)\\Ravuconazole_Conformer3D_COMP OUND_CID_467825_M06L_opt_chloroform_UV\\0,1\S,0,0.755576,-1.464854,2.5 90328\F,0,-3.558749,-1.029027,1.726995\F,0,-6.952119,-0.992212,-1.5066 34\O,0,-0.809199,0.388078,-1.204971\N,0,-2.246223,1.997529,0.858425\N, 0,1.598336,-1.026741,0.198297\N,0,-2.024848,2.787057,-0.227722\N,0,-3. 926047,3.413371,0.842357\N,0,8.787179,0.604618,-1.72922\C,0,-1.522311, -0.149298,-0.11212\C,0,-0.84369,-1.505744,0.246129\C,0,-1.418486,0.829 718,1.079867\C,0,-2.986495,-0.388299,-0.48428\C,0,-0.758306,-2.413765, -0.975879\C,0,0.514418,-1.315229,0.856704\C,0,-3.938906,-0.815346,0.44 11\C,0,-3.442296,-0.174643,-1.786978\C,0,2.686256,-0.898609,1.03371\C, 0,-5.2727,-1.025104,0.132717\C,0,-4.770223,-0.373125,-2.150415\C,0,-3. 386298,2.37669,1.465644\C,0,2.412291,-1.099338,2.367822\C,0,-5.664277, -0.796204,-1.178533\C,0,3.994188,-0.576521,0.460229\C,0,-3.061314,3.61 6128,-0.181433\C,0,5.137385,-0.443289,1.264813\C,0,4.122971,-0.394203, -0.925711\C,0,6.367763,-0.140111,0.709615\C,0,5.349235,-0.090888,-1.49 2823\C,0,6.484964,0.038834,-0.678633\C,0,7.749042,0.349753,-1.255452\H ,0,-1.485153,-1.973752,1.001759\H,0,-0.376944,1.148104,1.181584\H,0,-1 .740452,0.372541,2.016446\H,0,-0.113622,-1.967406,-1.734287\H,0,-1.748 816,-2.572398,-1.409968\H,0,-0.344514,-3.386253,-0.700315\H,0,-1.06117 3,1.326428,-1.27289\H,0,-2.72052,0.151439,-2.528266\H,0,-5.976264,-1.3 5192,0.888065\H,0,-5.112699,-0.205122,-3.164731\H,0,-3.766787,1.87833, 2.346794\H,0,3.085523,-1.062349,3.212431\H,0,-3.184823,4.399619,-0.915 85\H,0,5.066617,-0.5786,2.339704\H,0,3.241243,-0.494713,-1.54913\H,0,7 .244445,-0.039993,1.340699\H,0,5.438421,0.047634,-2.565214\\Version=ES 64L-G16RevA.03\HF=-1795.6592056\RMSD=1.911e-09\PG=C01 [X(C22H17F2N5O1S 1)]\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 1 days 11 hours 16 minutes 36.7 seconds. Elapsed time: 0 days 8 hours 49 minutes 44.4 seconds. File lengths (MBytes): RWF= 4642 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 2 23:23:37 2023.