Entering Gaussian System, Link 0=g09 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_dmso_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_dmso_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-4958.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 4960. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 22-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_dmso_UV.chk ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dm so) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=21,74=-58/1,2,8,3; 4//1; 5/5=2,38=5,53=21/2; 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_wB97XD_opt_dmso_UV --------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.76338 -1.70089 2.59625 F -3.54968 -1.00074 1.76627 F -6.99179 -0.95708 -1.3993 O -0.81482 0.23678 -1.26539 N -2.11958 2.01919 0.70079 N 1.55588 -1.05253 0.24982 N -1.84918 2.72584 -0.42145 N -3.65917 3.57217 0.62337 N 8.6335 0.98967 -1.67068 C -1.51422 -0.22225 -0.13441 C -0.87866 -1.58066 0.28901 C -1.36756 0.81761 1.00428 C -2.99878 -0.43304 -0.4677 C -0.819 -2.56178 -0.88627 C 0.48961 -1.40812 0.8979 C -3.94303 -0.80659 0.48718 C -3.47092 -0.24708 -1.76698 C 2.65917 -0.9841 1.07475 C -5.2861 -0.98899 0.20789 C -4.81005 -0.41945 -2.10034 C -3.20424 2.52979 1.30049 C 2.41778 -1.30008 2.38319 C -5.69533 -0.7875 -1.10086 C 3.95425 -0.57396 0.49832 C -2.79953 3.64464 -0.422 C 5.15242 -0.72663 1.20727 C 3.99078 -0.01706 -0.78595 C 6.3579 -0.3241 0.6555 C 5.19085 0.38697 -1.34931 C 6.38003 0.23581 -0.62738 C 7.62627 0.65243 -1.20447 H -1.53005 -1.99743 1.06194 H -0.31346 1.08179 1.10806 H -1.73577 0.42944 1.95277 H -0.16052 -2.1789 -1.66671 H -1.81521 -2.71469 -1.30804 H -0.43636 -3.52694 -0.54634 H -1.01299 1.18353 -1.36588 H -2.75817 0.03412 -2.53232 H -5.98297 -1.27585 0.98491 H -5.16392 -0.27266 -3.11343 H -3.61367 2.12069 2.21269 H 3.10271 -1.30689 3.21804 H -2.86707 4.39058 -1.20065 H 5.15288 -1.17417 2.19485 H 3.06454 0.0972 -1.33632 H 7.28087 -0.44711 1.21046 H 5.21055 0.81981 -2.34302 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.700885 2.596248 2 9 0 -3.549679 -1.000743 1.766268 3 9 0 -6.991788 -0.957078 -1.399300 4 8 0 -0.814823 0.236781 -1.265386 5 7 0 -2.119578 2.019191 0.700785 6 7 0 1.555878 -1.052532 0.249816 7 7 0 -1.849179 2.725838 -0.421454 8 7 0 -3.659167 3.572174 0.623373 9 7 0 8.633505 0.989665 -1.670683 10 6 0 -1.514224 -0.222245 -0.134405 11 6 0 -0.878659 -1.580657 0.289011 12 6 0 -1.367557 0.817607 1.004277 13 6 0 -2.998775 -0.433036 -0.467702 14 6 0 -0.819000 -2.561782 -0.886272 15 6 0 0.489606 -1.408123 0.897896 16 6 0 -3.943032 -0.806591 0.487177 17 6 0 -3.470915 -0.247084 -1.766975 18 6 0 2.659172 -0.984098 1.074748 19 6 0 -5.286096 -0.988990 0.207888 20 6 0 -4.810045 -0.419446 -2.100339 21 6 0 -3.204240 2.529786 1.300491 22 6 0 2.417776 -1.300081 2.383188 23 6 0 -5.695327 -0.787498 -1.100862 24 6 0 3.954253 -0.573956 0.498317 25 6 0 -2.799534 3.644637 -0.422003 26 6 0 5.152420 -0.726630 1.207265 27 6 0 3.990780 -0.017058 -0.785950 28 6 0 6.357904 -0.324102 0.655500 29 6 0 5.190855 0.386971 -1.349308 30 6 0 6.380032 0.235806 -0.627378 31 6 0 7.626268 0.652434 -1.204471 32 1 0 -1.530053 -1.997432 1.061943 33 1 0 -0.313460 1.081786 1.108064 34 1 0 -1.735772 0.429436 1.952774 35 1 0 -0.160515 -2.178900 -1.666712 36 1 0 -1.815206 -2.714685 -1.308038 37 1 0 -0.436362 -3.526939 -0.546335 38 1 0 -1.012987 1.183527 -1.365884 39 1 0 -2.758174 0.034124 -2.532323 40 1 0 -5.982970 -1.275846 0.984907 41 1 0 -5.163920 -0.272659 -3.113435 42 1 0 -3.613666 2.120691 2.212692 43 1 0 3.102707 -1.306886 3.218040 44 1 0 -2.867072 4.390584 -1.200652 45 1 0 5.152881 -1.174167 2.194848 46 1 0 3.064540 0.097204 -1.336318 47 1 0 7.280865 -0.447110 1.210461 48 1 0 5.210551 0.819811 -2.343018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447646 0.000000 3 F 8.755587 4.676627 0.000000 4 O 4.599728 4.266360 6.292704 0.000000 5 N 5.073776 3.507199 6.083335 2.957228 0.000000 6 N 2.560109 5.326258 8.705819 3.094897 4.811219 7 N 5.960526 4.643838 6.400506 2.824450 1.353472 8 N 7.159352 4.714845 5.975926 4.773107 2.188169 9 N 9.347974 12.814224 15.748436 9.486938 11.059502 10 C 3.851016 2.891659 5.669537 1.406764 2.467394 11 C 2.834448 3.106917 6.372565 2.392343 3.829927 12 C 3.663068 2.940864 6.368568 2.407124 1.449637 13 C 5.014883 2.369896 4.133600 2.419628 2.855130 14 C 3.920844 4.114538 6.398561 2.824128 5.019519 15 C 1.745011 4.151608 7.839120 3.014471 4.311980 16 C 5.234335 1.352219 3.588364 3.734407 3.369816 17 C 6.251441 3.613587 3.610516 2.746005 3.612749 18 C 2.534318 6.247264 9.963065 4.362959 5.656505 19 C 6.542723 2.333202 2.343812 4.864703 4.395331 20 C 7.400209 4.108172 2.353828 4.133954 4.586050 21 C 5.943028 3.577836 5.813141 4.189381 1.340465 22 C 1.715535 6.006722 10.147155 5.111138 5.868188 23 C 7.497854 3.587438 1.341132 4.989543 4.889726 24 C 3.981576 7.622260 11.115914 5.148983 6.607331 25 C 7.097803 5.189490 6.301261 4.032847 2.089274 26 C 4.705540 8.724342 12.422925 6.530708 7.789609 27 C 4.968968 8.021220 11.039775 4.836126 6.610081 28 C 6.079533 9.992590 13.521728 7.446637 8.795497 29 C 6.287216 9.382404 12.256662 6.008142 7.765916 30 C 6.759386 10.288720 13.447097 7.223088 8.785662 31 C 8.190409 11.681613 14.707687 8.451538 10.023948 32 H 2.775225 2.359736 6.080346 3.304500 4.075688 33 H 3.334297 3.904263 7.419158 2.568786 2.075251 34 H 3.346355 2.317424 6.386276 3.352882 2.059637 35 H 4.388042 4.965867 6.944829 2.534698 5.202590 36 H 4.787520 3.923946 5.467587 3.116687 5.151465 37 H 3.827491 4.628449 7.092626 3.850436 5.928582 38 H 5.212850 4.584345 6.350541 0.972469 2.488775 39 H 6.458626 4.491694 4.493296 2.328693 3.847244 40 H 6.949124 2.570430 2.608404 5.836232 5.085646 41 H 8.353036 5.191087 2.597651 4.752837 5.391555 42 H 5.823238 3.153845 5.825020 4.845582 2.128019 43 H 2.452408 6.815835 11.105900 6.150696 6.683683 44 H 8.043795 6.191524 6.756496 4.633573 3.130130 45 H 4.439174 8.714833 12.667202 7.041128 8.081981 46 H 4.898319 7.387789 10.111637 3.882521 5.892275 47 H 6.780115 10.858919 14.518249 8.493391 9.731944 48 H 7.108275 9.845927 12.367094 6.148687 8.027082 6 7 8 9 10 6 N 0.000000 7 N 5.130409 0.000000 8 N 6.980268 2.254774 0.000000 9 N 7.612601 10.698670 12.768783 0.000000 10 C 3.203518 2.980903 4.424096 10.334664 0.000000 11 C 2.491470 4.471305 5.864699 10.046304 1.558367 12 C 3.551493 2.430229 3.603360 10.354045 1.549000 13 C 4.652254 3.361874 4.203364 11.780542 1.536038 14 C 3.034564 5.407056 6.926110 10.128076 2.553835 15 C 1.297455 4.929527 6.487761 8.869615 2.547015 16 C 5.509523 4.205697 4.390070 12.886123 2.574283 17 C 5.475842 3.643998 4.509538 12.167818 2.548439 18 C 1.379295 6.027228 7.802869 6.864822 4.411316 19 C 6.842398 5.099845 4.860426 14.184477 3.864205 20 C 6.815350 4.634457 4.967510 13.524024 3.842684 21 C 6.049433 2.199937 1.323639 12.301709 3.533943 22 C 2.314179 6.502380 7.985302 7.766086 4.791725 23 C 7.380688 5.253378 5.111328 14.449859 4.328415 24 C 2.458249 6.739024 8.670075 5.389329 5.516183 25 C 6.440835 1.321880 1.355371 11.803494 4.085035 26 C 3.736045 7.974625 9.821645 4.831791 6.818990 27 C 2.841437 6.462310 8.566824 4.832302 5.547223 28 C 4.873874 8.821461 10.748196 3.509341 7.912315 29 C 4.224029 7.476182 9.610405 3.509752 6.841434 30 C 5.069689 8.600150 10.652758 2.595174 7.922885 31 C 6.470819 9.731198 11.799447 1.160002 9.244387 32 H 3.327966 4.961007 5.978794 10.940197 2.140745 33 H 2.964174 2.720435 4.198894 9.368997 2.164731 34 H 3.991398 3.305039 3.917085 10.998418 2.197746 35 H 2.808521 5.334670 7.110549 9.347439 2.830016 36 H 4.068645 5.512393 6.830457 11.091857 2.771329 37 H 3.274991 6.411620 7.883660 10.194428 3.500354 38 H 3.769551 1.992458 4.082284 9.653253 1.934935 39 H 5.247110 3.539402 4.825765 11.464111 2.713512 40 H 7.577893 5.922800 5.388327 15.027509 4.725741 41 H 7.554823 5.217782 5.568730 13.929965 4.711416 42 H 6.375454 3.227746 2.152860 12.897791 3.925031 43 H 3.356744 7.350507 8.732724 7.730685 5.807873 44 H 7.161973 2.101103 2.150413 12.002102 4.923949 45 H 4.091012 8.431128 10.131608 5.633759 7.126139 46 H 2.472605 5.647241 7.818187 5.649925 4.744652 47 H 5.836510 9.802472 11.669774 3.492127 8.900158 48 H 4.856448 7.560763 9.749199 3.492492 7.154471 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526765 2.528182 0.000000 14 C 1.532141 3.910928 3.075415 0.000000 15 C 1.507534 2.900732 3.870976 2.495322 0.000000 16 C 3.166833 3.088443 1.393900 3.837530 4.492083 17 C 3.567252 3.638340 1.394849 3.628515 4.912767 18 C 3.672807 4.411990 5.890262 4.293293 2.217677 19 C 4.447713 4.387821 2.448948 4.860639 5.831854 20 C 4.744808 4.797881 2.438522 4.689563 6.168727 21 C 4.829820 2.528380 3.456449 6.032857 5.414214 22 C 3.915454 4.551345 6.182100 4.770532 2.436310 23 C 5.075543 5.073220 2.792477 5.193525 6.529441 24 C 4.941082 5.523957 7.021228 5.352801 3.585983 25 C 5.612397 3.475188 4.082793 6.531286 6.171787 26 C 6.160070 6.703430 8.326686 6.588516 4.722497 27 C 5.226071 5.710810 7.009151 5.442395 4.126575 28 C 7.353985 7.817154 9.424484 7.674127 5.972502 29 C 6.587462 6.981230 8.277662 6.710283 5.511264 30 C 7.538428 7.938887 9.403981 7.727845 6.302863 31 C 8.919135 9.262545 10.705728 9.041846 7.719960 32 H 1.093362 2.820315 2.635203 2.149332 2.110265 33 H 2.842341 1.091642 3.462462 4.184320 2.624639 34 H 2.746493 1.088993 2.863169 4.224694 3.072735 35 H 2.167597 4.191681 3.541382 1.090545 2.755716 36 H 2.171107 4.245501 2.704242 1.092562 3.447522 37 H 2.163664 4.706018 4.018007 1.092473 2.726280 38 H 3.224505 2.424310 2.713551 3.780873 3.754882 39 H 3.754999 3.880103 2.130443 3.634365 4.939084 40 H 5.160540 5.068033 3.424299 5.641057 6.474512 41 H 5.625919 5.705839 3.422496 5.392464 7.024415 42 H 4.988065 2.864140 3.752882 6.272104 5.569386 43 H 4.950297 5.421944 7.181670 5.813770 3.495942 44 H 6.467503 4.458298 4.880765 7.254573 7.021125 45 H 6.338527 6.921036 8.607435 6.861643 4.845921 46 H 4.583201 5.063679 6.148125 4.728068 3.726662 47 H 8.289260 8.742838 10.415730 8.629944 6.866035 48 H 7.054665 7.380779 8.513487 7.064897 6.144472 16 17 18 19 20 16 C 0.000000 17 C 2.370051 0.000000 18 C 6.630675 6.796804 0.000000 19 C 1.383869 2.783054 7.992419 0.000000 20 C 2.756235 1.390723 8.135675 2.424648 0.000000 21 C 3.512649 4.146260 6.839440 4.231984 4.779354 22 C 6.655694 7.280751 1.367528 8.011139 8.550961 23 C 2.364904 2.384064 8.635368 1.385964 1.384970 24 C 7.900719 7.769911 1.475711 9.254223 9.142746 25 C 4.684829 4.171953 7.311834 5.296249 4.834846 26 C 9.124263 9.134439 2.510007 10.489528 10.501682 27 C 8.074007 7.529423 2.484058 9.380447 8.907528 28 C 10.313603 10.123241 3.780474 11.671554 11.503340 29 C 9.392825 8.694983 3.763681 10.681041 10.061429 30 C 10.435252 9.928395 4.269684 11.759946 11.305609 31 C 11.783002 11.147781 5.704833 13.092676 12.514527 32 H 2.751532 3.851421 4.310060 3.981736 4.821661 33 H 4.138268 4.472278 3.620156 5.461276 5.724231 34 H 2.923651 4.159920 4.699419 4.202542 5.157468 35 H 4.563979 3.834151 4.110206 5.585838 4.990174 36 H 3.375095 3.006834 5.356553 4.162107 3.855506 37 H 4.556882 4.632054 4.321606 5.525392 5.585745 38 H 3.997445 2.872095 4.913251 5.045399 4.186478 39 H 3.350831 1.082975 6.587517 3.865994 2.145346 40 H 2.151577 3.865440 8.647532 1.082441 3.409973 41 H 3.839278 2.163302 8.902123 3.399889 1.083115 42 H 3.413922 4.632978 7.091060 4.060342 5.146441 43 H 7.573001 8.317816 2.212378 8.918189 9.575194 44 H 5.569298 4.710978 8.037663 6.064279 5.265071 45 H 9.262121 9.535480 2.740317 10.628007 10.875575 46 H 7.297126 6.558671 2.673346 8.561397 7.928414 47 H 11.252921 11.158222 4.654763 12.618530 12.536039 48 H 9.718193 8.765725 4.630847 10.952556 10.099851 21 22 23 24 25 21 C 0.000000 22 C 6.888191 0.000000 23 C 4.793369 8.844421 0.000000 24 C 7.843514 2.537865 9.783525 0.000000 25 C 2.091331 7.716194 5.337629 8.016056 0.000000 26 C 8.969209 3.031488 11.090752 1.400543 9.219331 27 C 7.912519 3.763499 9.721801 1.400290 7.723266 28 C 9.999764 4.411581 12.189336 2.421708 10.038455 29 C 9.060392 4.946477 10.952172 2.422041 8.678629 30 C 10.041777 5.207872 12.127887 2.794156 9.794220 31 C 11.273828 6.619063 13.399591 4.229328 10.874874 32 H 4.832754 4.221059 4.846769 5.693994 5.970479 33 H 3.238880 3.841729 6.110488 4.618078 3.884569 34 H 2.644493 4.519784 5.146231 5.958072 4.136263 35 H 6.343523 4.880737 5.735009 4.918792 6.513625 36 H 6.019827 5.791752 4.337316 6.413447 6.495763 37 H 6.910560 4.656942 5.955565 5.393413 7.551923 38 H 3.704532 5.656323 5.087188 5.589049 3.184293 39 H 4.595407 7.261736 3.369126 7.389940 4.182220 40 H 4.722687 8.516355 2.161401 9.973857 6.027007 41 H 5.583618 9.420752 2.144272 9.812065 5.308421 42 H 1.080324 6.936068 4.875502 8.214232 3.150689 43 H 7.627229 1.079886 9.814687 2.942654 8.520795 44 H 3.135597 8.553198 5.900976 8.606023 1.080413 45 H 9.184803 2.744472 11.344375 2.162216 9.659694 46 H 7.222729 4.025597 8.807577 2.146609 6.914305 47 H 10.899883 5.074690 13.184826 3.404348 11.000990 48 H 9.327801 5.884773 11.093447 3.405005 8.708123 26 27 28 29 30 26 C 0.000000 27 C 2.413671 0.000000 28 C 1.385520 2.788428 0.000000 29 C 2.788844 1.385926 2.426290 0.000000 30 C 2.408159 2.407823 1.399915 1.399348 0.000000 31 C 3.719975 3.720236 2.453948 2.454116 1.435172 32 H 6.803786 6.149487 8.073729 7.527955 8.391103 33 H 5.758129 4.829206 6.832893 6.067860 6.966368 34 H 7.024205 6.363440 8.231545 7.673572 8.518272 35 H 6.212577 4.762620 7.163988 5.943198 7.049097 36 H 7.669871 6.423336 8.738999 7.662040 8.736740 37 H 6.492405 5.654756 7.606880 6.901379 7.786401 38 H 6.948528 5.178360 7.790313 6.254793 7.490013 39 H 8.782981 6.971429 9.664027 8.044320 9.336825 40 H 11.151143 10.207653 12.381902 11.535505 12.558996 41 H 11.193811 9.449394 12.122704 10.524667 11.819553 42 H 9.271590 8.449226 10.384318 9.654699 10.559015 43 H 2.929375 4.299333 4.257791 5.300017 5.282802 44 H 9.813062 8.162685 10.524911 8.998956 10.153805 45 H 1.084255 3.402137 2.131732 3.872936 3.385097 46 H 3.392309 1.083458 3.871832 2.146008 3.393272 47 H 2.146723 3.872371 1.083960 3.408262 2.157667 48 H 3.872902 2.147708 3.408235 1.084065 2.156889 31 32 33 34 35 31 C 0.000000 32 H 9.797787 0.000000 33 H 8.280788 3.311164 0.000000 34 H 9.882597 2.593374 1.778220 0.000000 35 H 8.298440 3.058451 4.284256 4.731335 0.000000 36 H 10.024452 2.492504 4.744047 4.530420 1.775870 37 H 9.105290 2.474290 4.898213 4.856636 1.774414 38 H 8.657069 4.034873 2.572957 3.479161 3.481827 39 H 10.487237 4.307464 4.508507 4.617107 3.520595 40 H 13.918441 4.511662 6.141412 4.677974 6.461236 41 H 12.964908 5.797725 6.571342 6.157240 5.546244 42 H 11.839295 4.756533 3.631926 2.540549 6.742441 43 H 6.622699 5.156362 4.672039 5.294015 5.938841 44 H 11.139298 6.907511 4.774856 5.187931 7.120448 45 H 4.583610 6.828092 6.012596 7.076983 6.644796 46 H 4.597285 5.590120 4.284307 5.828507 3.961160 47 H 2.675854 8.947504 7.747372 9.089505 8.164028 48 H 2.675816 8.060171 6.518688 8.176651 6.188538 36 37 38 39 40 36 H 0.000000 37 H 1.772331 0.000000 38 H 3.980321 4.815874 0.000000 39 H 3.153413 4.692135 2.393196 0.000000 40 H 4.969719 6.178752 6.022912 4.948357 0.000000 41 H 4.520712 6.287300 4.733356 2.493877 4.298097 42 H 6.245867 7.042955 4.521948 5.253646 4.319435 43 H 6.830311 5.623537 6.644806 8.319550 9.356141 44 H 7.183509 8.308047 3.708119 4.556748 6.825974 45 H 7.949694 6.655017 7.500364 9.294671 11.201851 46 H 5.632001 5.100471 4.219858 5.944611 9.440910 47 H 9.706866 8.492778 8.836544 10.724846 13.291614 48 H 7.932535 7.349145 6.310270 8.009602 11.864307 41 42 43 44 45 41 H 0.000000 42 H 6.041444 0.000000 43 H 10.463954 7.607146 0.000000 44 H 5.538961 4.166621 9.360783 0.000000 45 H 11.637309 9.365295 2.295158 10.335159 0.000000 46 H 8.426298 7.828691 4.766036 7.323629 4.294960 47 H 13.175704 11.237832 4.714509 11.497712 2.454780 48 H 10.460243 10.015667 6.315949 8.905246 4.956965 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478098 4.303313 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): 0.2833793 0.0627139 0.0596583 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 3102.8971535818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8550377452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.20D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3698 253. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2392 903. Error on total polarization charges = 0.02030 SCF Done: E(RwB97XD) = -1795.39679951 A.U. after 16 cycles NFock= 16 Conv=0.52D-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 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 0.12706925D+03 Would need an additional 970929500000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3698 253. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2392 903. 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 6 New state 4 was old state 11 New state 5 was old state 14 New state 6 was old state 7 New state 7 was old state 22 New state 8 was old state 5 New state 9 was old state 8 New state 10 was old state 35 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 5 New state 9 was old state 10 New state 10 was old state 9 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 No map to state 10 Iteration 5 Dimension 120 NMult 100 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 164 NMult 154 NNew 10 Iteration 9 Dimension 172 NMult 164 NNew 8 Iteration 10 Dimension 178 NMult 172 NNew 6 Iteration 11 Dimension 180 NMult 178 NNew 2 *********************************************************************** 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 -2.2537 -0.7243 1.2489 7.1637 0.7884 2 0.6307 -0.0160 0.2419 0.4565 0.0548 3 1.1877 0.1626 0.1290 1.4537 0.1880 4 -0.1892 0.0080 -0.2453 0.0961 0.0127 5 -0.0195 -0.0483 -0.0290 0.0036 0.0005 6 -0.3400 0.1292 -0.2571 0.1984 0.0284 7 0.8431 0.3390 -0.4747 1.0510 0.1508 8 -0.9817 0.3504 -1.0027 2.0920 0.3063 9 0.3102 -0.0956 0.6304 0.5027 0.0741 10 -0.2947 -0.1157 0.0717 0.1054 0.0158 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3717 0.1192 -0.2063 0.1949 0.7872 2 -0.1130 0.0028 -0.0435 0.0147 0.0543 3 -0.2305 -0.0314 -0.0267 0.0548 0.1885 4 0.0377 -0.0018 0.0502 0.0039 0.0133 5 0.0040 0.0098 0.0060 0.0001 0.0005 6 0.0720 -0.0246 0.0560 0.0089 0.0277 7 -0.1818 -0.0734 0.1024 0.0489 0.1516 8 0.2167 -0.0790 0.2204 0.1017 0.3089 9 -0.0689 0.0205 -0.1400 0.0248 0.0746 10 0.0654 0.0261 -0.0163 0.0052 0.0155 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1298 1.8156 1.3108 2 0.1137 -0.1445 -0.2442 3 0.3250 -1.2016 -0.9719 4 -0.0405 0.0516 -0.0300 5 0.7671 0.1344 -0.0097 6 0.1984 -0.5537 -0.4052 7 0.0166 -1.4094 -0.9581 8 -0.5629 -2.5326 -0.5203 9 -0.6088 1.2925 0.3443 10 0.0838 0.3430 0.1974 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.9525 -0.3104 -0.6467 0.7736 -1.4222 0.3551 2 -1.2792 0.0472 -0.0652 0.0746 -0.2207 0.0790 3 -0.8378 0.1251 -0.6744 -0.3289 0.9993 0.4421 4 -0.7075 0.0918 -0.1503 -0.0778 -0.4447 -0.0381 5 0.3524 0.0203 -0.0311 0.0349 0.0150 -0.1834 6 0.8077 0.0869 0.0192 -0.1270 0.4040 -0.0689 7 -2.2412 0.1331 -0.0825 -0.6071 1.1664 -0.0097 8 2.1501 0.0557 0.2239 -0.6843 1.7025 -0.1407 9 -1.4726 0.0342 -0.1278 0.2830 -1.0642 0.2599 10 -1.0535 0.2040 -0.0181 -0.2505 -0.2171 0.0780 <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 -94.1627 148.7108 -78.9164 -8.1228 90.33 2 14.9090 -15.5174 -9.7160 -3.4415 94.07 3 189.0063 -291.0878 60.7485 -13.7777 91.76 4 -11.2919 -0.9999 1.1343 -3.7191 133.63 5 2.3213 3.5749 9.1608 5.0190 63.08 6 -10.2687 -10.2795 37.7490 5.7336 85.56 7 47.3712 -61.0986 21.4364 2.5697 89.64 8 110.9997 -187.2888 -41.7870 -39.3587 92.49 9 -63.2585 24.7294 103.1697 21.5468 84.98 10 24.3773 5.1961 5.7696 11.7810 67.46 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) 1 206.8969 929.9971 -1157.6648 -6.9236 2 -50.7303 -1.6385 41.7748 -3.5313 3 -272.9988 138.1288 88.6756 -15.3981 4 -5.4163 -0.2926 -5.2006 -3.6365 5 10.5732 4.5933 -0.1991 4.9891 6 47.7078 50.5829 -73.6743 8.2055 7 -9.9251 337.8333 -321.6079 2.1001 8 -390.8004 627.5803 -368.9614 -44.0605 9 133.5606 87.4057 -153.4666 22.4999 10 17.4589 28.0744 -10.0110 11.8408 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8377 -0.0864 -0.2576 1.1818 0.7878 2 -0.0713 0.0000 -0.0105 0.0818 0.0545 3 -0.2738 -0.0051 -0.0034 0.2823 0.1882 4 -0.0071 0.0000 -0.0123 0.0195 0.0130 5 -0.0001 -0.0005 -0.0002 0.0007 0.0005 6 -0.0245 -0.0032 -0.0144 0.0421 0.0280 7 -0.1533 -0.0249 -0.0486 0.2268 0.1512 8 -0.2127 -0.0277 -0.2210 0.4613 0.3076 9 -0.0214 -0.0020 -0.0882 0.1116 0.0744 10 -0.0193 -0.0030 -0.0012 0.0235 0.0156 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.4924 eV 275.99 nm f=0.7884 =0.000 113 -> 114 0.67987 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.23170844 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 4.8986 eV 253.10 nm f=0.0548 =0.000 110 -> 114 0.48929 113 -> 115 0.39375 113 -> 118 0.19345 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2784 eV 234.89 nm f=0.1880 =0.000 106 -> 114 0.12114 107 -> 115 0.10573 110 -> 114 -0.26362 113 -> 115 0.49771 113 -> 118 -0.23683 113 -> 120 0.20180 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3898 eV 230.04 nm f=0.0127 =0.000 111 -> 115 0.10462 111 -> 118 -0.16665 111 -> 120 -0.21462 111 -> 121 0.15933 112 -> 116 0.52280 112 -> 117 0.13369 112 -> 118 -0.11248 113 -> 116 0.10535 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4953 eV 225.62 nm f=0.0005 =0.000 105 -> 114 0.14124 105 -> 115 0.13979 108 -> 114 0.32799 108 -> 115 0.32685 108 -> 118 -0.15967 108 -> 120 0.15307 109 -> 114 0.21971 109 -> 115 0.22247 109 -> 118 -0.10628 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8466 eV 212.06 nm f=0.0284 =0.000 106 -> 126 0.10246 113 -> 117 0.11520 113 -> 118 0.16920 113 -> 119 -0.19493 113 -> 123 -0.16300 113 -> 126 0.31753 113 -> 127 0.21308 113 -> 129 0.16009 113 -> 131 0.18046 113 -> 132 -0.10765 113 -> 135 0.15320 113 -> 137 0.10513 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8560 eV 211.72 nm f=0.1508 =0.000 106 -> 115 -0.17090 107 -> 114 0.45056 109 -> 114 -0.24085 110 -> 114 -0.18525 111 -> 114 0.13015 112 -> 114 0.15639 113 -> 118 0.16781 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9759 eV 207.47 nm f=0.3063 =0.000 107 -> 114 -0.16566 108 -> 115 -0.15729 109 -> 114 0.19426 110 -> 114 -0.30003 112 -> 115 -0.10362 113 -> 115 0.14616 113 -> 116 0.13187 113 -> 117 -0.14609 113 -> 118 0.31816 113 -> 120 -0.12941 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0197 eV 205.96 nm f=0.0741 =0.000 105 -> 114 0.13361 107 -> 114 0.13807 108 -> 114 0.38224 108 -> 115 -0.21791 108 -> 136 -0.10355 109 -> 114 0.16227 109 -> 115 -0.17453 110 -> 114 0.11605 113 -> 118 -0.17206 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1047 eV 203.10 nm f=0.0158 =0.000 109 -> 116 0.10338 111 -> 116 0.38898 111 -> 117 0.10077 112 -> 115 -0.16307 112 -> 117 -0.12434 112 -> 118 0.24773 112 -> 119 -0.12429 112 -> 120 0.28280 112 -> 121 -0.20635 113 -> 120 0.10752 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.06460 -24.84210 -24.83642 -19.25965 -14.54034 Alpha occ. eigenvalues -- -14.47885 -14.44802 -14.44507 -14.44336 -10.39649 Alpha occ. eigenvalues -- -10.39265 -10.38162 -10.36803 -10.36707 -10.34991 Alpha occ. eigenvalues -- -10.34644 -10.34454 -10.34210 -10.34022 -10.32827 Alpha occ. eigenvalues -- -10.32744 -10.32036 -10.31862 -10.31793 -10.31697 Alpha occ. eigenvalues -- -10.31130 -10.31127 -10.31000 -10.30620 -10.30487 Alpha occ. eigenvalues -- -10.27848 -8.10444 -6.05249 -6.04890 -6.04606 Alpha occ. eigenvalues -- -1.35556 -1.35186 -1.20932 -1.15270 -1.08657 Alpha occ. eigenvalues -- -1.02811 -1.02780 -0.99210 -0.99091 -0.96557 Alpha occ. eigenvalues -- -0.93530 -0.91390 -0.90836 -0.88174 -0.87478 Alpha occ. eigenvalues -- -0.87418 -0.85321 -0.83523 -0.77926 -0.76235 Alpha occ. eigenvalues -- -0.74588 -0.74343 -0.74247 -0.73137 -0.71060 Alpha occ. eigenvalues -- -0.70474 -0.68928 -0.67452 -0.66193 -0.64875 Alpha occ. eigenvalues -- -0.64403 -0.63838 -0.62543 -0.61680 -0.59957 Alpha occ. eigenvalues -- -0.59759 -0.58925 -0.57899 -0.57530 -0.57395 Alpha occ. eigenvalues -- -0.56351 -0.55575 -0.54761 -0.54695 -0.53686 Alpha occ. eigenvalues -- -0.53472 -0.53226 -0.52921 -0.52548 -0.51964 Alpha occ. eigenvalues -- -0.50988 -0.50150 -0.49733 -0.49086 -0.48562 Alpha occ. eigenvalues -- -0.47505 -0.47386 -0.46620 -0.46204 -0.45911 Alpha occ. eigenvalues -- -0.45747 -0.45516 -0.45020 -0.44846 -0.43879 Alpha occ. eigenvalues -- -0.43210 -0.42291 -0.39774 -0.39101 -0.38477 Alpha occ. eigenvalues -- -0.38291 -0.37030 -0.36652 -0.36209 -0.35649 Alpha occ. eigenvalues -- -0.34993 -0.33630 -0.30894 Alpha virt. eigenvalues -- -0.01309 0.02368 0.03395 0.03743 0.03918 Alpha virt. eigenvalues -- 0.04321 0.04663 0.04779 0.04978 0.05377 Alpha virt. eigenvalues -- 0.05429 0.05702 0.06104 0.06762 0.06979 Alpha virt. eigenvalues -- 0.07195 0.07398 0.07700 0.08286 0.08779 Alpha virt. eigenvalues -- 0.08820 0.08922 0.09121 0.09312 0.09630 Alpha virt. eigenvalues -- 0.10045 0.10326 0.10748 0.10806 0.11102 Alpha virt. eigenvalues -- 0.11422 0.11777 0.12046 0.12587 0.12664 Alpha virt. eigenvalues -- 0.13197 0.13462 0.13739 0.14115 0.14395 Alpha virt. eigenvalues -- 0.14470 0.14933 0.15102 0.15446 0.15657 Alpha virt. eigenvalues -- 0.15767 0.16112 0.16217 0.16555 0.16617 Alpha virt. eigenvalues -- 0.16938 0.16953 0.17126 0.17273 0.17433 Alpha virt. eigenvalues -- 0.17684 0.18016 0.18081 0.18410 0.18561 Alpha virt. eigenvalues -- 0.18811 0.19095 0.19280 0.19339 0.19459 Alpha virt. eigenvalues -- 0.19818 0.19936 0.20115 0.20215 0.20678 Alpha virt. eigenvalues -- 0.20758 0.21061 0.21115 0.21479 0.21752 Alpha virt. eigenvalues -- 0.21934 0.22186 0.22523 0.22571 0.22749 Alpha virt. eigenvalues -- 0.23013 0.23273 0.23573 0.23964 0.24021 Alpha virt. eigenvalues -- 0.24271 0.24495 0.24520 0.24694 0.24857 Alpha virt. eigenvalues -- 0.25161 0.25434 0.25646 0.25730 0.26387 Alpha virt. eigenvalues -- 0.26502 0.26552 0.26700 0.27163 0.27470 Alpha virt. eigenvalues -- 0.27779 0.27905 0.28168 0.28358 0.28699 Alpha virt. eigenvalues -- 0.28965 0.29320 0.29524 0.29626 0.29669 Alpha virt. eigenvalues -- 0.29912 0.30030 0.30207 0.30470 0.30836 Alpha virt. eigenvalues -- 0.30867 0.31072 0.31353 0.31787 0.31917 Alpha virt. eigenvalues -- 0.32216 0.32453 0.32613 0.32754 0.32956 Alpha virt. eigenvalues -- 0.33109 0.33310 0.33649 0.33853 0.34059 Alpha virt. eigenvalues -- 0.34093 0.34209 0.34467 0.34682 0.34894 Alpha virt. eigenvalues -- 0.35211 0.35525 0.35777 0.36086 0.36388 Alpha virt. eigenvalues -- 0.36497 0.36752 0.36976 0.37271 0.37458 Alpha virt. eigenvalues -- 0.37717 0.37942 0.38381 0.38845 0.39162 Alpha virt. eigenvalues -- 0.39443 0.39707 0.40171 0.40661 0.40941 Alpha virt. eigenvalues -- 0.41073 0.41189 0.41403 0.41765 0.42206 Alpha virt. eigenvalues -- 0.42329 0.42681 0.43006 0.43488 0.43787 Alpha virt. eigenvalues -- 0.44019 0.44472 0.44633 0.44696 0.45212 Alpha virt. eigenvalues -- 0.45459 0.45924 0.46003 0.46278 0.46640 Alpha virt. eigenvalues -- 0.47083 0.47569 0.47748 0.48007 0.48256 Alpha virt. eigenvalues -- 0.48538 0.48946 0.49073 0.49623 0.49824 Alpha virt. eigenvalues -- 0.50305 0.50620 0.51053 0.51117 0.51302 Alpha virt. eigenvalues -- 0.51957 0.52127 0.52734 0.52965 0.53304 Alpha virt. eigenvalues -- 0.53356 0.53455 0.53835 0.54440 0.54980 Alpha virt. eigenvalues -- 0.55162 0.55525 0.55562 0.56055 0.56355 Alpha virt. eigenvalues -- 0.56966 0.57272 0.57491 0.57852 0.58412 Alpha virt. eigenvalues -- 0.58609 0.59191 0.59573 0.59908 0.60249 Alpha virt. eigenvalues -- 0.60773 0.60873 0.61341 0.61771 0.62222 Alpha virt. eigenvalues -- 0.62573 0.62909 0.63210 0.63377 0.64006 Alpha virt. eigenvalues -- 0.64401 0.64424 0.64694 0.65430 0.65914 Alpha virt. eigenvalues -- 0.66116 0.66348 0.66529 0.66695 0.67175 Alpha virt. eigenvalues -- 0.67402 0.67823 0.68298 0.68621 0.68831 Alpha virt. eigenvalues -- 0.69162 0.69620 0.69959 0.70028 0.70405 Alpha virt. eigenvalues -- 0.70892 0.71224 0.71455 0.71510 0.71987 Alpha virt. eigenvalues -- 0.72757 0.72861 0.73174 0.73474 0.73769 Alpha virt. eigenvalues -- 0.73926 0.75033 0.75230 0.75349 0.75804 Alpha virt. eigenvalues -- 0.75958 0.76263 0.76718 0.76873 0.77259 Alpha virt. eigenvalues -- 0.77484 0.77798 0.78071 0.78604 0.78977 Alpha virt. eigenvalues -- 0.79168 0.79424 0.79859 0.79949 0.80571 Alpha virt. eigenvalues -- 0.81027 0.81412 0.81545 0.81621 0.82292 Alpha virt. eigenvalues -- 0.82691 0.82799 0.83196 0.83454 0.83634 Alpha virt. eigenvalues -- 0.84153 0.84202 0.84307 0.84945 0.85021 Alpha virt. eigenvalues -- 0.85375 0.85739 0.85937 0.86489 0.86619 Alpha virt. eigenvalues -- 0.87091 0.87493 0.87950 0.88600 0.88716 Alpha virt. eigenvalues -- 0.88944 0.89326 0.89738 0.90301 0.90475 Alpha virt. eigenvalues -- 0.90847 0.90954 0.91059 0.91377 0.92135 Alpha virt. eigenvalues -- 0.92471 0.92912 0.93141 0.93892 0.93981 Alpha virt. eigenvalues -- 0.94171 0.94683 0.95358 0.95457 0.95810 Alpha virt. eigenvalues -- 0.95988 0.96367 0.96467 0.96884 0.96928 Alpha virt. eigenvalues -- 0.97254 0.97803 0.98231 0.98533 0.98682 Alpha virt. eigenvalues -- 0.99107 0.99479 0.99769 0.99860 1.00318 Alpha virt. eigenvalues -- 1.00939 1.01013 1.01362 1.01534 1.02000 Alpha virt. eigenvalues -- 1.02623 1.02793 1.03513 1.03528 1.03960 Alpha virt. eigenvalues -- 1.04070 1.04788 1.05171 1.05410 1.05503 Alpha virt. eigenvalues -- 1.05954 1.06385 1.06603 1.06927 1.07830 Alpha virt. eigenvalues -- 1.08443 1.08784 1.08940 1.09420 1.09744 Alpha virt. eigenvalues -- 1.09958 1.10349 1.10616 1.11317 1.11846 Alpha virt. eigenvalues -- 1.12595 1.12997 1.13166 1.13528 1.14108 Alpha virt. eigenvalues -- 1.14465 1.15108 1.15511 1.15923 1.16454 Alpha virt. eigenvalues -- 1.17090 1.17581 1.17938 1.18349 1.19077 Alpha virt. eigenvalues -- 1.19392 1.19682 1.20248 1.20568 1.20971 Alpha virt. eigenvalues -- 1.21199 1.22068 1.22564 1.23608 1.23794 Alpha virt. eigenvalues -- 1.24168 1.25152 1.25777 1.26338 1.26850 Alpha virt. eigenvalues -- 1.27170 1.27577 1.28013 1.28555 1.29064 Alpha virt. eigenvalues -- 1.29204 1.29527 1.30026 1.30471 1.30686 Alpha virt. eigenvalues -- 1.31503 1.32421 1.32628 1.32733 1.33693 Alpha virt. eigenvalues -- 1.34226 1.35384 1.35824 1.36224 1.36727 Alpha virt. eigenvalues -- 1.36920 1.37160 1.37697 1.37848 1.39148 Alpha virt. eigenvalues -- 1.39199 1.40064 1.40316 1.41157 1.41728 Alpha virt. eigenvalues -- 1.42444 1.42620 1.43055 1.43977 1.44354 Alpha virt. eigenvalues -- 1.44731 1.45368 1.46146 1.46270 1.47767 Alpha virt. eigenvalues -- 1.48420 1.49345 1.49784 1.50418 1.50691 Alpha virt. eigenvalues -- 1.51043 1.51399 1.52027 1.52359 1.52470 Alpha virt. eigenvalues -- 1.52854 1.53187 1.53444 1.54519 1.55084 Alpha virt. eigenvalues -- 1.55507 1.56159 1.56633 1.57658 1.58237 Alpha virt. eigenvalues -- 1.59127 1.59443 1.60456 1.61011 1.61573 Alpha virt. eigenvalues -- 1.62040 1.62889 1.63313 1.64030 1.64301 Alpha virt. eigenvalues -- 1.64816 1.65878 1.66708 1.66762 1.68564 Alpha virt. eigenvalues -- 1.68907 1.69832 1.70173 1.70518 1.72180 Alpha virt. eigenvalues -- 1.72569 1.73443 1.73998 1.75214 1.75462 Alpha virt. eigenvalues -- 1.76139 1.76749 1.78122 1.79091 1.79499 Alpha virt. eigenvalues -- 1.81032 1.81791 1.82166 1.82583 1.83259 Alpha virt. eigenvalues -- 1.83966 1.85109 1.85584 1.86168 1.87511 Alpha virt. eigenvalues -- 1.87569 1.88013 1.88828 1.89242 1.90128 Alpha virt. eigenvalues -- 1.92112 1.92901 1.93248 1.94325 1.95724 Alpha virt. eigenvalues -- 1.96513 1.97374 1.98034 1.98556 1.99986 Alpha virt. eigenvalues -- 2.00265 2.00951 2.01551 2.02222 2.04139 Alpha virt. eigenvalues -- 2.04360 2.05111 2.05704 2.06630 2.06893 Alpha virt. eigenvalues -- 2.07989 2.09234 2.09558 2.10292 2.11370 Alpha virt. eigenvalues -- 2.12247 2.12665 2.13193 2.13367 2.15659 Alpha virt. eigenvalues -- 2.16495 2.17463 2.17908 2.18162 2.19639 Alpha virt. eigenvalues -- 2.20671 2.21632 2.21740 2.23515 2.24844 Alpha virt. eigenvalues -- 2.25936 2.26299 2.27269 2.27758 2.29122 Alpha virt. eigenvalues -- 2.31256 2.32365 2.33160 2.34028 2.35976 Alpha virt. eigenvalues -- 2.36663 2.37650 2.38406 2.38899 2.39786 Alpha virt. eigenvalues -- 2.40830 2.42754 2.43474 2.44312 2.45221 Alpha virt. eigenvalues -- 2.46695 2.47746 2.48649 2.49640 2.51052 Alpha virt. eigenvalues -- 2.51428 2.53150 2.54673 2.55414 2.56111 Alpha virt. eigenvalues -- 2.56519 2.57696 2.58828 2.59507 2.61259 Alpha virt. eigenvalues -- 2.61921 2.62817 2.64616 2.65316 2.65711 Alpha virt. eigenvalues -- 2.65937 2.67120 2.68605 2.70946 2.71692 Alpha virt. eigenvalues -- 2.72994 2.73846 2.75521 2.75874 2.76575 Alpha virt. eigenvalues -- 2.78608 2.80079 2.80832 2.84761 2.85008 Alpha virt. eigenvalues -- 2.87969 2.88694 2.89133 2.91370 2.92401 Alpha virt. eigenvalues -- 2.93072 2.93446 2.96749 2.97228 2.98033 Alpha virt. eigenvalues -- 2.98775 2.99403 2.99892 3.00141 3.00423 Alpha virt. eigenvalues -- 3.00845 3.03039 3.03353 3.04176 3.04517 Alpha virt. eigenvalues -- 3.05125 3.05831 3.07192 3.08152 3.09607 Alpha virt. eigenvalues -- 3.10025 3.11496 3.11804 3.12800 3.13912 Alpha virt. eigenvalues -- 3.15396 3.17322 3.18709 3.19338 3.19545 Alpha virt. eigenvalues -- 3.21654 3.22050 3.22839 3.23248 3.23813 Alpha virt. eigenvalues -- 3.24067 3.25441 3.26364 3.27676 3.28221 Alpha virt. eigenvalues -- 3.28569 3.29157 3.30894 3.32041 3.32584 Alpha virt. eigenvalues -- 3.32844 3.33678 3.34628 3.35136 3.36176 Alpha virt. eigenvalues -- 3.37426 3.38093 3.40430 3.40678 3.40858 Alpha virt. eigenvalues -- 3.41874 3.42346 3.43522 3.44022 3.44292 Alpha virt. eigenvalues -- 3.45268 3.45840 3.47020 3.47210 3.48367 Alpha virt. eigenvalues -- 3.48711 3.48945 3.49653 3.50277 3.50725 Alpha virt. eigenvalues -- 3.51311 3.52025 3.52321 3.53011 3.53841 Alpha virt. eigenvalues -- 3.54162 3.54417 3.54759 3.55191 3.55729 Alpha virt. eigenvalues -- 3.57003 3.57447 3.58210 3.58473 3.58542 Alpha virt. eigenvalues -- 3.58956 3.59266 3.60112 3.61091 3.62192 Alpha virt. eigenvalues -- 3.62706 3.63879 3.64814 3.65557 3.65819 Alpha virt. eigenvalues -- 3.66472 3.66820 3.67908 3.68630 3.69034 Alpha virt. eigenvalues -- 3.69460 3.69868 3.70404 3.70867 3.71189 Alpha virt. eigenvalues -- 3.72297 3.72472 3.73431 3.73824 3.74175 Alpha virt. eigenvalues -- 3.74878 3.75640 3.76251 3.76443 3.76760 Alpha virt. eigenvalues -- 3.77072 3.78154 3.78645 3.78885 3.79964 Alpha virt. eigenvalues -- 3.80303 3.81141 3.81779 3.82366 3.83771 Alpha virt. eigenvalues -- 3.84104 3.84553 3.84738 3.86129 3.86386 Alpha virt. eigenvalues -- 3.86990 3.87800 3.88119 3.89136 3.90262 Alpha virt. eigenvalues -- 3.91962 3.92687 3.93223 3.93627 3.94112 Alpha virt. eigenvalues -- 3.94378 3.95859 3.96095 3.97212 3.97576 Alpha virt. eigenvalues -- 3.98853 3.99726 4.00737 4.00998 4.01650 Alpha virt. eigenvalues -- 4.03800 4.04903 4.06548 4.08098 4.08492 Alpha virt. eigenvalues -- 4.09167 4.09907 4.10418 4.10996 4.13761 Alpha virt. eigenvalues -- 4.14087 4.15232 4.16408 4.16803 4.17132 Alpha virt. eigenvalues -- 4.17315 4.18719 4.19350 4.20861 4.22320 Alpha virt. eigenvalues -- 4.22957 4.23235 4.24937 4.26419 4.26768 Alpha virt. eigenvalues -- 4.28316 4.30021 4.30297 4.31859 4.33599 Alpha virt. eigenvalues -- 4.35006 4.35782 4.36506 4.40153 4.41495 Alpha virt. eigenvalues -- 4.48687 4.49479 4.50560 4.53416 4.61995 Alpha virt. eigenvalues -- 4.62726 4.63157 4.65786 4.66978 4.66984 Alpha virt. eigenvalues -- 4.74610 4.77951 4.79693 4.85096 4.88642 Alpha virt. eigenvalues -- 4.90185 4.91482 4.93277 4.93778 4.95843 Alpha virt. eigenvalues -- 4.97095 5.05580 5.11199 5.12393 5.12985 Alpha virt. eigenvalues -- 5.14517 5.16774 5.17444 5.18636 5.20475 Alpha virt. eigenvalues -- 5.21154 5.24175 5.24710 5.27871 5.28141 Alpha virt. eigenvalues -- 5.32589 5.35126 5.37545 5.39533 5.40234 Alpha virt. eigenvalues -- 5.42066 5.45618 5.50164 5.50990 5.56354 Alpha virt. eigenvalues -- 5.64109 5.64546 5.68825 5.75631 5.76828 Alpha virt. eigenvalues -- 5.84506 5.89718 6.04110 6.05690 6.45943 Alpha virt. eigenvalues -- 6.57128 6.60997 6.73576 6.86679 6.97551 Alpha virt. eigenvalues -- 7.10348 7.19211 7.29593 7.36514 7.59231 Alpha virt. eigenvalues -- 8.27998 8.35437 8.36871 8.37883 8.39742 Alpha virt. eigenvalues -- 8.40605 8.42215 8.44135 8.44975 8.48064 Alpha virt. eigenvalues -- 8.49269 8.52361 8.52564 8.53075 8.53632 Alpha virt. eigenvalues -- 8.57925 8.58456 8.59949 8.60877 8.61439 Alpha virt. eigenvalues -- 8.62952 8.63208 8.63653 8.64373 8.65657 Alpha virt. eigenvalues -- 8.66254 8.66359 8.68536 8.69371 8.70200 Alpha virt. eigenvalues -- 8.72088 8.75868 8.77154 8.79505 8.81892 Alpha virt. eigenvalues -- 8.82863 8.83475 8.85512 8.86568 8.87149 Alpha virt. eigenvalues -- 8.87562 8.88919 8.89627 8.91062 8.91658 Alpha virt. eigenvalues -- 8.93395 8.95248 8.99262 9.01109 9.04835 Alpha virt. eigenvalues -- 9.06166 9.08098 9.17620 9.27302 9.28296 Alpha virt. eigenvalues -- 9.30572 9.36412 9.37237 9.62088 9.67123 Alpha virt. eigenvalues -- 9.86617 9.89506 17.49910 17.91135 18.00083 Alpha virt. eigenvalues -- 23.84310 23.87459 23.99778 24.07562 24.11824 Alpha virt. eigenvalues -- 24.14612 24.15746 24.16454 24.17910 24.19836 Alpha virt. eigenvalues -- 24.20928 24.21100 24.22923 24.25208 24.29291 Alpha virt. eigenvalues -- 24.30470 24.30555 24.32998 24.33519 24.37942 Alpha virt. eigenvalues -- 24.38721 24.42894 35.74411 35.76654 35.87256 Alpha virt. eigenvalues -- 35.90443 36.01033 50.30507 66.99830 67.05633 Alpha virt. eigenvalues -- 189.58764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.901298 -0.004989 0.000020 -0.005100 -0.059042 -0.147373 2 F -0.004989 9.228186 -0.001076 -0.002027 -0.021624 0.000219 3 F 0.000020 -0.001076 9.350783 0.000026 0.000276 -0.000002 4 O -0.005100 -0.002027 0.000026 8.444764 -0.006340 0.008462 5 N -0.059042 -0.021624 0.000276 -0.006340 6.736701 0.003032 6 N -0.147373 0.000219 -0.000002 0.008462 0.003032 7.198599 7 N -0.013843 -0.001450 -0.000011 0.021185 0.129059 0.001395 8 N -0.000738 0.002075 0.000218 -0.003562 0.032045 -0.000186 9 N 0.000045 0.000000 0.000000 0.000000 0.000000 0.000031 10 C -0.503675 -0.114096 -0.000463 0.365070 -0.097790 -0.093912 11 C 0.381710 -0.096145 0.000820 -0.133123 -0.115829 -0.244808 12 C 0.801723 0.128567 0.002079 -0.030315 -0.778020 0.015650 13 C -0.195480 -0.053314 0.008822 -0.118260 0.099926 0.019324 14 C -0.092322 0.014021 -0.000648 0.080062 -0.027007 0.051165 15 C -1.952094 0.027139 0.000059 0.000963 -0.079791 0.092530 16 C -0.121367 0.265222 -0.026270 0.025283 0.207527 0.019272 17 C -0.054741 -0.022047 -0.076282 -0.160650 0.250898 0.019476 18 C 2.681845 0.002431 -0.000002 -0.043331 -0.037884 0.173321 19 C -0.022938 -0.042545 -0.151780 0.026569 0.075314 0.001316 20 C 0.009207 -0.000320 -0.140297 0.039883 -0.033171 0.000742 21 C 0.009740 -0.032614 -0.003053 -0.031497 0.209767 0.007393 22 C -2.827206 -0.003614 0.000000 0.011897 0.021474 0.157388 23 C -0.012361 0.031513 0.385883 0.007264 0.047499 0.000357 24 C 0.316116 0.000107 0.000000 -0.015323 -0.000701 -0.217758 25 C -0.000987 -0.000894 0.000115 0.025998 -0.116260 0.000306 26 C -0.165287 -0.000011 0.000000 -0.001559 -0.000496 -0.030826 27 C 0.205043 0.000024 0.000000 0.004448 0.003399 0.127394 28 C 0.028748 0.000000 0.000000 -0.000629 -0.000003 -0.023778 29 C -0.041015 -0.000002 0.000000 0.006222 0.001549 0.064083 30 C -0.040520 0.000000 0.000000 0.000630 0.000288 0.019071 31 C -0.013036 0.000000 0.000000 0.000128 0.000030 -0.001214 32 H -0.176669 0.030246 -0.000080 -0.011545 -0.030313 0.021469 33 H -0.074841 0.003226 -0.000031 0.010559 0.029490 -0.023615 34 H -0.085223 -0.042481 -0.000182 0.017525 0.111408 0.002909 35 H 0.006936 -0.000538 0.000047 -0.019329 -0.000554 -0.016544 36 H -0.013371 0.000496 -0.000880 0.008832 0.009048 0.005363 37 H -0.001361 -0.000525 -0.000001 0.003494 -0.002155 0.008137 38 H 0.001948 -0.000396 0.000092 0.086123 -0.013278 -0.007629 39 H -0.002865 -0.001025 -0.004480 0.025705 0.000036 0.004536 40 H 0.001489 -0.019582 -0.014989 0.000099 -0.001589 -0.000049 41 H 0.000235 0.000638 -0.013925 -0.000314 -0.003058 -0.000057 42 H 0.000960 0.007840 -0.000085 -0.001517 -0.066054 0.000508 43 H -0.211643 -0.000107 0.000000 -0.000331 -0.000018 0.010001 44 H -0.000097 -0.000095 -0.000047 0.001632 0.030503 -0.000060 45 H 0.030253 0.000003 0.000000 0.000236 -0.000098 0.001710 46 H -0.007656 0.000006 0.000000 0.006330 -0.001248 0.019694 47 H -0.001187 0.000000 0.000000 -0.000012 0.000003 -0.000010 48 H 0.001314 0.000000 0.000000 -0.000148 -0.000001 -0.000069 7 8 9 10 11 12 1 S -0.013843 -0.000738 0.000045 -0.503675 0.381710 0.801723 2 F -0.001450 0.002075 0.000000 -0.114096 -0.096145 0.128567 3 F -0.000011 0.000218 0.000000 -0.000463 0.000820 0.002079 4 O 0.021185 -0.003562 0.000000 0.365070 -0.133123 -0.030315 5 N 0.129059 0.032045 0.000000 -0.097790 -0.115829 -0.778020 6 N 0.001395 -0.000186 0.000031 -0.093912 -0.244808 0.015650 7 N 7.209929 -0.021775 0.000000 -0.101234 -0.154069 -0.530933 8 N -0.021775 6.902588 0.000000 0.008289 -0.001293 0.075541 9 N 0.000000 0.000000 6.869128 -0.000009 0.000024 0.000001 10 C -0.101234 0.008289 -0.000009 14.332690 -1.442225 -3.262613 11 C -0.154069 -0.001293 0.000024 -1.442225 8.816506 0.802122 12 C -0.530933 0.075541 0.000001 -3.262613 0.802122 15.627035 13 C 0.245426 -0.006278 -0.000001 2.492570 -1.492650 -2.505700 14 C -0.008328 0.000176 0.000000 0.134216 -0.379229 -0.163923 15 C -0.033474 0.002218 0.000016 -2.008258 1.014887 0.633618 16 C 0.103602 0.015653 0.000000 -0.479688 -0.713385 -0.892709 17 C 0.173154 -0.000751 0.000000 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0.000758 -0.002815 0.000421 -0.035180 35 H -0.011776 0.011508 -0.004813 0.000142 0.000500 -0.000045 36 H -0.012839 0.000213 -0.003191 -0.000922 -0.001535 0.000016 37 H 0.564696 -0.000891 0.000237 0.000036 -0.000140 -0.000030 38 H -0.000891 0.432886 -0.026033 -0.000423 0.000074 0.001328 39 H 0.000237 -0.026033 0.680272 0.002409 -0.001903 -0.000084 40 H 0.000036 -0.000423 0.002409 0.670008 0.001920 -0.000206 41 H -0.000140 0.000074 -0.001903 0.001920 0.632569 -0.000095 42 H -0.000030 0.001328 -0.000084 -0.000206 -0.000095 0.631052 43 H -0.000996 -0.000202 0.000053 -0.000003 0.000001 -0.000102 44 H 0.000011 -0.004354 -0.000540 0.000003 0.000098 0.001693 45 H 0.000653 0.000083 -0.000010 0.000000 0.000000 0.000012 46 H 0.000767 -0.008145 0.001057 0.000001 -0.000030 0.000004 47 H -0.000031 -0.000009 0.000000 0.000000 0.000000 0.000000 48 H 0.000006 0.000351 -0.000046 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.211643 -0.000097 0.030253 -0.007656 -0.001187 0.001314 2 F -0.000107 -0.000095 0.000003 0.000006 0.000000 0.000000 3 F 0.000000 -0.000047 0.000000 0.000000 0.000000 0.000000 4 O -0.000331 0.001632 0.000236 0.006330 -0.000012 -0.000148 5 N -0.000018 0.030503 -0.000098 -0.001248 0.000003 -0.000001 6 N 0.010001 -0.000060 0.001710 0.019694 -0.000010 -0.000069 7 N 0.000033 -0.066129 0.000017 -0.002472 -0.000002 0.000020 8 N 0.000004 -0.030621 0.000000 -0.000051 0.000000 0.000001 9 N -0.000023 0.000000 0.000152 -0.000211 -0.002616 -0.002356 10 C 0.020104 0.008913 -0.009674 0.016036 0.000508 -0.001779 11 C -0.004631 0.001769 -0.001843 -0.004553 0.000158 0.000483 12 C -0.022039 -0.004776 0.006755 -0.012705 -0.000313 0.001064 13 C 0.007709 -0.000112 -0.001518 0.003209 0.000060 -0.000274 14 C -0.005553 0.000235 0.000326 0.002754 -0.000011 0.000139 15 C 0.027122 0.000389 -0.022675 -0.076229 0.002462 0.007660 16 C 0.002195 0.001333 -0.000021 -0.001303 0.000003 0.000020 17 C 0.000638 0.002224 -0.000237 0.000353 0.000004 -0.000125 18 C -0.210705 -0.000378 0.024256 -0.003121 -0.002480 -0.001773 19 C -0.000013 0.003167 0.000033 -0.000272 0.000000 0.000008 20 C -0.000004 -0.000067 -0.000009 -0.000122 0.000000 -0.000001 21 C -0.000772 -0.026786 0.000087 -0.001049 -0.000003 0.000021 22 C 0.575477 0.000002 -0.053595 0.023761 0.009835 -0.003209 23 C 0.000063 -0.001427 -0.000005 -0.000085 0.000000 -0.000003 24 C -0.045606 0.000037 -0.032689 -0.162313 0.032510 0.046425 25 C 0.000070 0.418915 0.000001 0.000577 0.000000 -0.000028 26 C 0.043134 -0.000034 0.390884 0.012774 -0.019833 -0.007409 27 C -0.013764 -0.000090 0.010072 0.392835 -0.008263 -0.023688 28 C -0.037414 0.000006 0.010912 -0.039785 0.368433 0.032316 29 C 0.015038 0.000094 -0.015773 0.147405 0.009531 0.346442 30 C 0.008217 0.000012 -0.002583 0.019247 -0.022370 -0.022806 31 C 0.003218 0.000001 0.007563 0.030804 -0.052416 -0.064494 32 H 0.007249 -0.000053 0.000194 0.000307 -0.000013 -0.000022 33 H -0.004406 -0.003256 -0.000415 -0.004415 0.000024 0.000077 34 H 0.006000 0.002891 -0.000994 0.000014 0.000043 -0.000011 35 H -0.000099 -0.000034 -0.000109 -0.005407 0.000012 0.000276 36 H -0.000012 0.000013 -0.000051 0.000021 0.000001 -0.000020 37 H -0.000996 0.000011 0.000653 0.000767 -0.000031 0.000006 38 H -0.000202 -0.004354 0.000083 -0.008145 -0.000009 0.000351 39 H 0.000053 -0.000540 -0.000010 0.001057 0.000000 -0.000046 40 H -0.000003 0.000003 0.000000 0.000001 0.000000 0.000000 41 H 0.000001 0.000098 0.000000 -0.000030 0.000000 0.000001 42 H -0.000102 0.001693 0.000012 0.000004 0.000000 0.000000 43 H 0.832762 0.000004 -0.036322 0.000890 0.002258 -0.000400 44 H 0.000004 0.640340 -0.000001 0.000098 0.000000 -0.000005 45 H -0.036322 -0.000001 0.673753 -0.003190 -0.014612 0.001872 46 H 0.000890 0.000098 -0.003190 0.693839 0.001592 -0.019063 47 H 0.002258 0.000000 -0.014612 0.001592 0.616109 -0.000818 48 H -0.000400 -0.000005 0.001872 -0.019063 -0.000818 0.615794 Mulliken charges: 1 1 S -0.529603 2 F -0.280441 3 F -0.314657 4 O -0.644477 5 N 0.493051 6 N -0.246962 7 N -0.418260 8 N -0.442385 9 N -0.276449 10 C 0.166320 11 C 0.022790 12 C -0.331016 13 C 0.181585 14 C -0.417594 15 C 1.127403 16 C 0.195742 17 C 0.097583 18 C -0.200717 19 C 0.036383 20 C -0.238227 21 C 0.296585 22 C 0.487059 23 C -0.360519 24 C 0.782152 25 C 0.250577 26 C -0.185297 27 C -0.064289 28 C -0.333222 29 C -0.506300 30 C 0.967548 31 C -0.825111 32 H 0.075422 33 H 0.151811 34 H 0.107627 35 H 0.071656 36 H 0.049984 37 H 0.076754 38 H 0.491031 39 H 0.063102 40 H 0.079841 41 H 0.083027 42 H 0.011632 43 H 0.032926 44 H 0.024578 45 H 0.036600 46 H -0.020948 47 H 0.081448 48 H 0.094259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.529603 2 F -0.280441 3 F -0.314657 4 O -0.153446 5 N 0.493051 6 N -0.246962 7 N -0.418260 8 N -0.442385 9 N -0.276449 10 C 0.166320 11 C 0.098211 12 C -0.071578 13 C 0.181585 14 C -0.219200 15 C 1.127403 16 C 0.195742 17 C 0.160686 18 C -0.200717 19 C 0.116224 20 C -0.155201 21 C 0.308217 22 C 0.519985 23 C -0.360519 24 C 0.782152 25 C 0.275155 26 C -0.148697 27 C -0.085237 28 C -0.251774 29 C -0.412042 30 C 0.967548 31 C -0.825111 Electronic spatial extent (au): = 17343.1625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1378 Y= -3.7889 Z= 5.9607 Tot= 8.7339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -263.3249 YY= -193.4611 ZZ= -167.9327 XY= -5.5706 XZ= 27.8421 YZ= -7.3028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0853 YY= 14.7784 ZZ= 40.3069 XY= -5.5706 XZ= 27.8421 YZ= -7.3028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -621.2969 YYY= 3.8155 ZZZ= -31.1270 XYY= 13.9231 XXY= -166.9363 XXZ= 250.3930 XZZ= -34.0615 YZZ= 13.3286 YYZ= -32.9413 XYZ= 22.7403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26869.7301 YYYY= -2937.0964 ZZZZ= -1949.2682 XXXY= -773.8015 XXXZ= 1768.8631 YYYX= 411.5258 YYYZ= 78.6745 ZZZX= 73.8418 ZZZY= 169.7785 XXYY= -4001.8991 XXZZ= -3503.1868 YYZZ= -802.6384 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 2 days 12 hours 37 minutes 22.8 seconds. File lengths (MBytes): RWF= 2319 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 23 02:09:31 2023.