Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_dmso_UV.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-30979.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= 30981. 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 7-Mar-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dms o) ---------------------------------------------------------------------- 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=21,74=-5/1,2,3,8; 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; ---------------------------------------- Isavuconazole_GALJUC_2113413_opt_dmso_UV ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93468 8.08015 6.767 F -1.99003 10.80334 2.72547 F 2.42985 9.26926 -0.05198 O 1.1116 8.45282 4.49674 N 1.10928 11.30268 5.05058 N 2.12942 11.11572 5.93127 N 2.61765 12.80467 4.51165 N -0.48226 7.37611 6.52267 N 3.72421 4.02629 11.95475 C 3.00592 12.03515 5.56617 C 1.42235 12.31574 4.21747 C -0.09416 10.48316 5.10022 C -0.03795 9.22065 4.18196 C -1.34252 8.36741 4.40934 C -1.4049 7.13429 3.48488 C -1.45312 7.92717 5.85034 C -2.15204 7.34763 8.11751 C -0.84977 7.04267 7.81526 C 2.95375 4.53666 11.25882 C 0.12919 6.4039 8.71206 C -0.12464 6.26592 10.0873 C 0.79458 5.65427 10.92451 C 2.00222 5.16636 10.39978 C 2.27061 5.30178 9.02978 C 1.34203 5.91439 8.20085 C 0.08992 9.6369 2.71222 C 1.21227 9.26219 1.96621 C 1.32259 9.65159 0.64259 C 0.36158 10.40902 -0.00411 C -0.76161 10.79037 0.72495 C -0.87126 10.40254 2.04948 H 3.94821 12.15841 6.07844 H 0.76441 12.66358 3.43676 H 0.9254 7.98071 5.33082 H -2.19814 9.00685 4.18895 H -2.69466 7.1766 9.03316 H -1.04295 6.64745 10.51516 H 0.58597 5.55733 11.98242 H 3.20039 4.92646 8.62099 H 1.55203 6.01054 7.14432 H 1.98831 8.66761 2.42574 H 0.48472 10.69213 -1.04126 H -1.54863 11.38255 0.27595 H -0.9453 11.10902 4.83589 H -0.20881 10.16986 6.13623 H -0.54641 6.48114 3.6479 H -2.31448 6.56513 3.68607 H -1.41947 7.43684 2.43672 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934675 8.080148 6.766998 2 9 0 -1.990031 10.803342 2.725472 3 9 0 2.429846 9.269256 -0.051981 4 8 0 1.111597 8.452818 4.496742 5 7 0 1.109276 11.302681 5.050575 6 7 0 2.129424 11.115723 5.931268 7 7 0 2.617653 12.804667 4.511654 8 7 0 -0.482257 7.376109 6.522667 9 7 0 3.724206 4.026293 11.954748 10 6 0 3.005922 12.035150 5.566173 11 6 0 1.422349 12.315742 4.217466 12 6 0 -0.094162 10.483163 5.100224 13 6 0 -0.037952 9.220651 4.181955 14 6 0 -1.342517 8.367408 4.409338 15 6 0 -1.404899 7.134292 3.484883 16 6 0 -1.453124 7.927165 5.850343 17 6 0 -2.152044 7.347627 8.117509 18 6 0 -0.849767 7.042670 7.815255 19 6 0 2.953749 4.536663 11.258818 20 6 0 0.129189 6.403896 8.712058 21 6 0 -0.124637 6.265920 10.087299 22 6 0 0.794575 5.654267 10.924509 23 6 0 2.002218 5.166360 10.399779 24 6 0 2.270611 5.301784 9.029775 25 6 0 1.342028 5.914392 8.200849 26 6 0 0.089921 9.636900 2.712221 27 6 0 1.212271 9.262185 1.966206 28 6 0 1.322587 9.651593 0.642588 29 6 0 0.361577 10.409016 -0.004106 30 6 0 -0.761612 10.790367 0.724949 31 6 0 -0.871257 10.402535 2.049477 32 1 0 3.948210 12.158413 6.078436 33 1 0 0.764411 12.663584 3.436759 34 1 0 0.925399 7.980712 5.330815 35 1 0 -2.198139 9.006854 4.188953 36 1 0 -2.694663 7.176596 9.033156 37 1 0 -1.042954 6.647454 10.515156 38 1 0 0.585970 5.557325 11.982424 39 1 0 3.200386 4.926460 8.620993 40 1 0 1.552032 6.010542 7.144318 41 1 0 1.988309 8.667612 2.425738 42 1 0 0.484722 10.692130 -1.041264 43 1 0 -1.548633 11.382553 0.275946 44 1 0 -0.945300 11.109020 4.835893 45 1 0 -0.208814 10.169863 6.136228 46 1 0 -0.546412 6.481141 3.647903 47 1 0 -2.314479 6.565132 3.686071 48 1 0 -1.419465 7.436835 2.436720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964078 0.000000 3 F 8.757313 5.440862 0.000000 4 O 4.654596 4.275799 4.805750 0.000000 5 N 5.448336 3.906552 5.649319 2.903180 0.000000 6 N 5.963075 5.229208 6.268888 3.191379 1.360616 7 N 7.631252 5.331651 5.775913 4.605108 2.195814 8 N 2.563147 5.332729 7.435748 2.793572 4.485309 9 N 9.364144 12.796892 13.165317 9.057688 10.365871 10 C 7.237038 5.877625 6.288536 4.191092 2.097527 11 C 6.589691 4.019669 5.340815 3.885453 1.348472 12 C 4.076902 3.055533 5.864248 2.437283 1.456825 13 C 4.046504 2.904628 4.900878 1.417787 2.530905 14 C 2.859379 3.031246 5.911634 2.457155 3.877925 15 C 3.742611 3.792231 5.636732 3.015812 5.113505 16 C 1.748901 4.280827 7.191390 2.947260 4.312729 17 C 1.724233 6.406425 9.561744 4.998275 5.973671 18 C 2.553829 6.430299 8.809481 4.104631 5.443253 19 C 8.210132 11.684615 12.272167 8.028416 9.366075 20 C 3.997542 7.725635 9.503246 4.788747 6.193959 21 C 4.712975 8.846716 10.878897 6.129039 7.229114 22 C 6.089097 10.074285 11.671572 7.017733 8.155165 23 C 6.786764 10.325144 11.236365 6.814680 8.189369 24 C 6.319372 9.389592 9.911835 5.640985 7.293387 25 C 5.003660 8.061278 8.974835 4.496344 6.245963 26 C 5.292719 2.384735 3.640223 2.372844 3.046606 27 C 6.453059 3.634059 2.357036 2.658726 3.699671 28 C 7.622474 4.079016 1.361848 4.041792 4.711894 29 C 7.882687 3.624383 2.362008 4.964562 5.187243 30 C 6.969494 2.347610 3.619779 4.816583 4.740646 31 C 5.648556 1.367213 4.074031 3.704350 3.706665 32 H 8.029973 6.952790 6.945118 4.927430 3.138204 33 H 6.766211 3.399026 5.144555 4.355990 2.139016 34 H 4.119791 4.822321 5.735695 0.976336 3.338836 35 H 2.836827 2.326468 6.282724 3.369873 4.117306 36 H 2.451425 7.310039 10.638587 6.057674 6.881532 37 H 4.436204 8.879614 11.427973 6.642495 7.494323 38 H 6.779399 10.947495 12.728127 8.043357 9.018508 39 H 7.142970 9.809961 9.730061 5.814438 7.601106 40 H 4.955419 7.419120 7.948364 3.628823 5.708461 41 H 6.589949 4.525304 2.587667 2.259163 3.821787 42 H 8.915362 4.508333 2.605141 6.006413 6.154132 43 H 7.413552 2.555483 4.516841 5.785783 5.465157 44 H 4.106196 2.374611 6.218332 3.376575 2.074819 45 H 3.492148 3.899652 6.787308 2.716550 2.049215 46 H 4.241389 4.649337 5.506436 2.712385 5.287347 47 H 3.488843 4.357802 6.617699 3.994814 6.002361 48 H 4.632604 3.426703 4.936456 3.417921 5.307686 6 7 8 9 10 6 N 0.000000 7 N 2.259691 0.000000 8 N 4.599494 6.566800 0.000000 9 N 9.438520 11.562178 7.643501 0.000000 10 C 1.321699 1.361954 5.898215 10.269937 0.000000 11 C 2.208420 1.324517 5.774206 11.570611 2.098915 12 C 2.456644 3.617974 3.439149 10.161476 3.498041 13 C 3.368815 4.472819 3.013084 10.077276 4.370656 14 C 4.682294 5.948334 2.487746 10.072248 5.805129 15 C 5.859013 7.027684 3.184003 10.378150 6.914154 16 C 4.796676 6.492560 1.303175 8.904230 6.069546 17 C 6.108123 8.095152 2.309225 7.764404 7.422048 18 C 5.386534 7.492489 1.384568 6.866962 6.696982 19 C 8.505665 10.676941 6.503823 1.156892 9.414682 20 C 5.825380 8.050200 2.472347 5.393717 7.062804 21 C 6.773033 9.020154 3.750602 4.828756 7.970257 22 C 7.519427 9.776326 4.896045 3.506341 8.620759 23 C 7.441686 9.663980 5.107603 2.585135 8.458809 24 C 6.589580 8.765107 4.262241 3.506463 7.607591 25 C 5.729296 7.919171 2.877660 4.830264 6.868314 26 C 4.087634 4.434201 4.467445 11.406632 4.732833 27 C 4.471967 4.582967 5.214407 11.554019 4.885313 28 C 5.546602 5.156427 6.558248 12.859889 5.723343 29 C 6.233248 5.587585 7.246333 13.966410 6.376902 30 C 5.964034 5.460400 6.734147 13.855816 6.259493 31 C 4.957925 4.899495 5.414795 12.644728 5.483165 32 H 2.101629 2.154723 6.534280 10.035567 1.079590 33 H 3.237547 2.147047 6.247752 12.486766 3.154949 34 H 3.411527 5.177383 1.941018 8.206536 4.563161 35 H 5.119648 6.141610 3.324124 10.963016 6.176533 36 H 6.957747 8.963251 3.352179 7.724117 8.253617 37 H 7.144329 9.346302 4.096985 5.627497 8.361405 38 H 8.360295 10.604910 5.853036 3.491898 9.433274 39 H 6.832903 8.904627 4.895468 3.492651 7.739717 40 H 5.278991 7.363871 2.527757 5.638778 6.395329 41 H 4.278072 4.675719 4.955452 10.740447 4.715738 42 H 7.176397 6.312456 8.315293 14.960748 7.198498 43 H 6.751442 6.109138 7.497351 14.775378 7.011159 44 H 3.264019 3.959165 4.122407 11.074629 4.123491 45 H 2.530616 4.191700 2.833579 9.330985 3.760158 46 H 5.818351 7.123507 3.011536 9.657543 6.866284 47 H 6.745151 7.996206 3.472895 10.549049 7.858915 48 H 6.191986 7.029743 4.192494 11.343809 7.107885 11 12 13 14 15 11 C 0.000000 12 C 2.537206 0.000000 13 C 3.422474 1.562150 0.000000 14 C 4.823965 2.551888 1.575315 0.000000 15 C 5.947893 3.942372 2.589855 1.542428 0.000000 16 C 5.494929 2.990415 2.541522 1.510809 2.495270 17 C 7.257326 4.813572 4.844191 3.930117 4.697336 18 C 6.775831 4.447395 4.313179 3.687547 4.366771 19 C 10.603768 9.087294 8.998445 8.946948 9.283294 20 C 7.538139 5.453040 5.337029 4.953251 5.496386 21 C 8.570207 6.531231 6.603865 6.175656 6.781227 22 C 9.473847 7.617768 7.672954 7.373991 7.897860 23 C 9.469472 7.794132 7.698110 7.570954 7.955941 24 C 8.548302 6.919553 6.647431 6.618246 6.900238 25 C 7.539965 5.705277 5.383976 5.253535 5.592325 26 C 3.349227 2.540198 1.532884 2.558065 3.015716 27 C 3.799541 3.608272 2.544470 3.646431 3.699174 28 C 4.459529 4.750706 3.816267 4.789605 4.674893 29 C 4.752106 5.125171 4.369776 5.152726 5.100716 30 C 4.392508 4.436541 3.865046 4.447798 4.625791 31 C 3.690686 3.149196 2.576569 3.151630 3.609235 32 H 3.141327 4.483763 5.302506 6.719330 7.786147 33 H 1.078601 2.873760 3.612879 4.882846 5.939806 34 H 4.503220 2.711999 1.945604 2.478325 3.090984 35 H 4.904843 2.727017 2.170752 1.090665 2.152076 36 H 8.157909 5.758815 5.896645 4.962462 5.696368 37 H 8.824291 6.703310 6.909472 6.350511 7.056398 38 H 10.328132 8.490650 8.640402 8.304653 8.868968 39 H 8.783732 7.357092 6.973662 7.086334 7.243121 40 H 6.952613 5.185809 4.648488 4.627456 4.837119 41 H 4.103590 3.845229 2.737861 3.888341 3.871268 42 H 5.582965 6.172248 5.451647 6.200984 6.059281 43 H 5.023261 5.118403 4.713055 5.120402 5.325942 44 H 2.728441 1.089038 2.194733 2.802885 4.223141 45 H 3.308646 1.088396 2.179307 2.741583 4.204158 46 H 6.184092 4.281349 2.837016 2.184392 1.090954 47 H 6.878647 4.720233 3.532741 2.171641 1.091676 48 H 5.920363 4.258027 2.852442 2.182455 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442211 0.000000 18 C 2.237689 1.371234 0.000000 19 C 7.756780 6.621062 5.710073 0.000000 20 C 3.607420 2.539319 1.473310 4.236825 0.000000 21 C 4.740929 3.026639 2.508254 3.720114 1.405259 22 C 5.997114 4.407866 3.781400 2.454146 2.428914 23 C 6.344982 5.217717 4.281836 1.428243 2.808582 24 C 5.555863 4.957578 3.773924 2.453716 2.429256 25 C 4.170013 3.777519 2.495127 3.721150 1.404253 26 C 3.892556 6.283655 5.801207 10.356556 6.815563 27 C 4.896236 7.267921 6.587080 10.569576 7.406038 28 C 6.148084 8.558958 7.935537 11.896535 8.779982 29 C 6.612662 9.036096 8.598956 12.963693 9.595129 30 C 5.911495 8.272587 8.020314 12.801372 9.155794 31 C 4.573031 6.913313 6.673331 11.569403 7.834538 32 H 6.865122 8.032097 7.225507 9.269109 7.391573 33 H 5.759906 7.659930 7.305578 11.490198 8.210723 34 H 2.435190 4.199657 3.194304 7.149608 3.814853 35 H 2.116835 4.264823 4.338916 9.823826 5.714046 36 H 3.497867 1.078006 2.214692 6.620225 2.945218 37 H 4.854522 2.732953 2.735504 4.580623 2.164348 38 H 6.883056 5.063543 4.651117 2.678009 3.408904 39 H 6.191598 5.896105 4.640183 2.677852 3.409305 40 H 3.791936 4.056486 2.698904 4.589797 2.153374 41 H 4.911175 7.161085 6.304126 9.798985 6.935312 42 H 7.674277 10.100562 9.671471 13.974186 10.660330 43 H 6.559171 8.839392 8.727209 13.702596 9.938315 44 H 3.378046 5.135495 5.041917 9.982606 6.190103 45 H 2.580646 3.958110 3.606839 8.244736 4.575112 46 H 2.786369 4.827653 4.215941 8.599892 5.109606 47 H 2.698359 4.502924 4.407220 9.445391 5.590890 48 H 3.448823 5.728525 5.422966 10.264766 6.545621 21 22 23 24 25 21 C 0.000000 22 C 1.385637 0.000000 23 C 2.414578 1.404207 0.000000 24 C 2.790184 2.427539 1.402600 0.000000 25 C 2.415237 2.790286 2.414683 1.387326 0.000000 26 C 8.111801 9.154211 9.096217 7.966187 6.749065 27 C 8.758829 9.666578 9.408770 8.166937 7.077805 28 C 10.137051 11.044243 10.760204 9.495499 8.431747 29 C 10.919620 11.926012 11.765117 10.551741 9.406605 30 C 10.417771 11.525288 11.526949 10.406203 9.170033 31 C 9.070590 10.202315 10.266544 9.198563 7.929782 32 H 8.208565 8.702514 8.446875 7.651020 7.091165 33 H 9.270933 10.256600 10.306512 9.367314 8.281412 34 H 5.164032 6.059610 5.896992 4.761151 3.560948 35 H 6.826611 8.097153 8.424177 7.558494 6.179920 36 H 2.923283 4.250822 5.288610 5.307436 4.310542 37 H 1.082560 2.128498 3.388218 3.872583 3.403166 38 H 2.144427 1.082635 2.159485 3.409025 3.872910 39 H 3.872981 3.409372 2.158064 1.082798 2.146165 40 H 3.396700 3.871759 3.393131 2.138607 1.081482 41 H 8.302541 9.095843 8.708863 7.417668 6.430382 42 H 11.991979 12.986755 12.795874 11.561620 10.439272 43 H 11.156628 12.316484 12.399258 11.322186 10.052900 44 H 7.190714 8.357795 8.657938 7.852052 6.598406 45 H 5.555071 6.657705 6.935530 6.182100 4.977630 46 H 6.456782 7.445197 7.335666 6.187976 4.961525 47 H 6.772050 7.930377 8.103352 7.153619 5.846086 48 H 7.847228 8.951094 8.959536 7.851336 6.570301 26 27 28 29 30 26 C 0.000000 27 C 1.398792 0.000000 28 C 2.408955 1.384114 0.000000 29 C 2.836969 2.433317 1.383995 0.000000 30 C 2.450478 2.787880 2.376442 1.392301 0.000000 31 C 1.396170 2.376641 2.712232 2.395230 1.384489 32 H 5.707524 5.725726 6.536550 7.274726 7.260427 33 H 3.184448 3.732642 4.146208 4.133389 3.632024 34 H 3.209052 3.611795 4.992902 5.888628 5.652802 35 H 2.795159 4.078810 5.038641 5.108811 4.152572 36 H 7.332205 8.340000 9.626294 10.072797 9.264034 37 H 8.432437 9.219946 10.587173 11.259526 10.634427 38 H 10.140299 10.697797 12.078804 12.933142 12.487251 39 H 8.171709 8.187631 9.460865 10.607054 10.603318 40 H 5.910307 6.123844 7.455360 8.477247 8.331145 41 H 2.150690 1.080241 2.142669 3.403364 3.867924 42 H 3.918932 3.408658 2.149440 1.082134 2.163910 43 H 3.415787 3.869823 3.372618 2.162199 1.082446 44 H 2.783667 4.037452 4.985099 5.061968 4.127365 45 H 3.478091 4.498049 5.726594 6.171405 5.474719 46 H 3.352497 3.695305 4.751509 5.439652 5.211468 47 H 4.020607 4.761302 5.658381 5.962728 5.388158 48 H 2.682244 3.237178 3.955112 4.238349 3.822186 31 32 33 34 35 31 C 0.000000 32 H 6.522490 0.000000 33 H 3.116457 4.167761 0.000000 34 H 4.456498 5.210519 5.053974 0.000000 35 H 2.878524 7.161011 4.765939 3.480417 0.000000 36 H 7.905901 8.813435 8.566907 5.240113 5.202181 37 H 9.262712 8.658341 9.463831 5.703454 6.849968 38 H 11.147332 9.472914 11.115716 7.087448 8.965975 39 H 9.473674 7.702271 9.626700 5.032822 8.089293 40 H 7.149779 6.683868 7.656978 2.750097 5.637007 41 H 3.365806 5.419327 4.299754 3.168767 4.555256 42 H 3.387510 8.052072 4.900770 6.938975 6.114987 43 H 2.136513 8.030326 4.120916 6.576097 4.623573 44 H 2.875538 5.156702 2.701362 3.678420 2.531252 45 H 4.146625 4.608527 3.801703 2.593745 3.016933 46 H 4.247096 7.638098 6.323404 2.692050 3.065969 47 H 4.414407 8.730949 6.836142 3.899469 2.495683 48 H 3.040702 8.022925 5.752243 3.764303 2.478228 36 37 38 39 40 36 H 0.000000 37 H 2.281328 0.000000 38 H 4.699231 2.448397 0.000000 39 H 6.323337 4.955362 4.304925 0.000000 40 H 4.791848 4.301413 4.954387 2.464320 0.000000 41 H 8.234763 8.871769 10.147447 7.338020 5.432804 42 H 11.133796 12.338721 13.999747 11.574843 9.490004 43 H 9.782238 11.292400 13.248828 11.570399 9.254575 44 H 6.011759 7.222820 9.178181 8.350913 6.128619 45 H 4.850906 5.681388 7.489005 6.729783 4.627826 46 H 5.839485 6.887189 8.461676 6.417722 4.104857 47 H 5.395345 6.946939 8.846341 7.579739 5.216987 48 H 6.723602 8.125639 9.933519 8.117280 5.746789 41 42 43 44 45 41 H 0.000000 42 H 4.287138 0.000000 43 H 4.949997 2.519178 0.000000 44 H 4.513910 6.062981 4.607814 0.000000 45 H 4.566382 7.229810 6.132588 1.765021 0.000000 46 H 3.563587 6.386232 6.033107 4.794549 4.462332 47 H 4.952055 6.871342 5.951724 4.882997 4.840576 48 H 3.623238 5.130229 4.500480 4.412007 4.756204 46 47 48 46 H 0.000000 47 H 1.770472 0.000000 48 H 1.772720 1.766860 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): 0.2256682 0.0705497 0.0648348 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 3100.7001181837 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.08D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2286 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2830 2713. Error on total polarization charges = 0.02294 SCF Done: E(RB3LYP) = -1795.87252685 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0035 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 0.11829500D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2286 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2830 2713. 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 3 was old state 7 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 8 was old state 9 New state 9 was old state 8 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 130 NMult 120 NNew 10 Iteration 7 Dimension 134 NMult 130 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8022 1.2013 -1.5695 7.1543 0.7088 2 -0.2204 -0.1647 0.5986 0.4340 0.0479 3 -0.2808 0.3109 -0.5462 0.4739 0.0526 4 -0.0011 -0.3614 0.5913 0.4803 0.0562 5 0.2343 -0.2390 0.3888 0.2631 0.0315 6 0.1052 -0.2546 0.6894 0.5512 0.0678 7 0.1915 -0.1431 0.0948 0.0661 0.0082 8 -0.2023 0.2140 -0.2145 0.1327 0.0166 9 0.3601 -0.2560 0.1615 0.2213 0.0280 10 0.2812 -0.2435 -0.0801 0.1448 0.0186 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2679 -0.1781 0.2329 0.1577 0.7075 2 0.0371 0.0273 -0.0991 0.0119 0.0481 3 0.0466 -0.0516 0.0910 0.0131 0.0525 4 0.0011 0.0637 -0.1047 0.0150 0.0570 5 -0.0420 0.0428 -0.0700 0.0085 0.0316 6 -0.0199 0.0471 -0.1282 0.0190 0.0688 7 -0.0353 0.0263 -0.0173 0.0022 0.0080 8 0.0380 -0.0406 0.0409 0.0048 0.0169 9 -0.0682 0.0490 -0.0304 0.0080 0.0280 10 -0.0546 0.0463 0.0160 0.0054 0.0186 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7162 4.3572 -3.1879 2 -1.8973 -0.1120 -0.6973 3 1.9697 0.9365 -0.5164 4 -2.5871 -0.8335 -0.3162 5 -1.5479 -0.7973 0.4938 6 -2.3022 0.0159 0.4648 7 -0.6476 -0.9915 0.3202 8 1.0518 0.4597 -0.6491 9 -1.3830 -1.3257 0.5605 10 -0.6389 -1.6029 0.4392 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0620 -4.3559 7.6330 2.9853 4.8372 -0.1581 2 -0.2546 0.8743 -2.2901 0.6260 0.5213 -1.1320 3 0.1346 -1.3455 2.5434 0.4313 0.9079 0.4208 4 -0.6892 1.8762 -1.3373 0.4115 -0.0940 -1.0191 5 -0.1346 1.0933 -1.9861 -0.3891 -0.8227 -0.2490 6 0.0204 1.5432 -1.9462 -0.4598 -0.1350 -1.9302 7 -0.1908 0.4963 -1.3401 -0.0945 -0.8744 0.6863 8 0.1624 -1.3816 0.1043 0.5551 0.2550 0.5412 9 -0.2780 1.2115 -0.7491 -0.7327 -1.2343 0.3965 10 -0.0755 1.1653 0.2005 -0.3956 -1.1501 1.0853 <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 91.1752 122.0450 -152.8461 20.1247 89.77 2 -21.8001 39.7090 -36.8957 -6.3289 91.15 3 -19.5844 53.7034 -48.6826 -4.8545 90.77 4 -114.9765 145.5967 -122.4576 -30.6125 93.90 5 -12.2984 26.9935 -29.2535 -4.8528 91.27 6 12.4024 -65.3385 3.4501 -16.4954 92.28 7 -13.3225 -16.3025 -3.7972 -11.1407 98.70 8 -22.9000 21.3840 -18.0600 -6.5253 93.27 9 1.4177 52.1452 -7.4396 15.3744 86.02 10 -37.1890 -20.2929 -61.0999 -39.5273 104.32 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 7285.1433 -3701.5040 -3538.1364 15.1676 2 -295.7565 -13.0495 295.1762 -4.5432 3 391.1592 -205.9059 -199.4805 -4.7424 4 -2.0240 -213.0329 132.2424 -27.6048 5 256.4438 -134.7211 -135.7554 -4.6776 6 171.2156 2.8636 -226.6150 -17.5119 7 87.6961 -100.3283 -21.4752 -11.3691 8 150.4683 -69.5590 -98.4624 -5.8511 9 352.1553 -240.0128 -63.9918 16.0502 10 127.0579 -276.0531 24.8686 -41.3755 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4828 -0.2140 -0.3655 1.0622 0.7081 2 -0.0082 -0.0045 -0.0593 0.0720 0.0480 3 -0.0131 -0.0160 -0.0497 0.0788 0.0526 4 -0.0000 -0.0230 -0.0619 0.0849 0.0566 5 -0.0098 -0.0102 -0.0272 0.0473 0.0315 6 -0.0021 -0.0120 -0.0884 0.1025 0.0683 7 -0.0068 -0.0038 -0.0016 0.0122 0.0081 8 -0.0077 -0.0087 -0.0088 0.0252 0.0168 9 -0.0246 -0.0125 -0.0049 0.0420 0.0280 10 -0.0154 -0.0113 -0.0013 0.0279 0.0186 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0438 eV 306.60 nm f=0.7088 =0.000 113 -> 114 0.69916 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.72392024 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 4.5015 eV 275.43 nm f=0.0479 =0.000 109 -> 114 0.35545 112 -> 114 0.13876 113 -> 115 0.53009 113 -> 116 -0.15615 113 -> 117 0.17792 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5280 eV 273.82 nm f=0.0526 =0.000 112 -> 114 0.68715 113 -> 115 -0.11799 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7741 eV 259.70 nm f=0.0562 =0.000 109 -> 114 -0.40427 113 -> 115 0.41784 113 -> 116 0.13246 113 -> 117 -0.32739 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8816 eV 253.98 nm f=0.0315 =0.000 111 -> 114 0.69600 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0242 eV 246.77 nm f=0.0678 =0.000 106 -> 114 -0.11101 109 -> 114 0.10518 110 -> 114 0.28861 110 -> 118 0.16679 112 -> 115 -0.28900 112 -> 116 -0.29033 113 -> 116 0.39606 113 -> 117 0.13205 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0481 eV 245.60 nm f=0.0082 =0.000 106 -> 114 -0.19054 110 -> 114 0.58349 112 -> 116 0.16726 113 -> 116 -0.23604 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1069 eV 242.78 nm f=0.0166 =0.000 110 -> 118 -0.14294 112 -> 115 0.39295 112 -> 116 0.25643 113 -> 116 0.47473 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1589 eV 240.33 nm f=0.0280 =0.000 103 -> 114 -0.10367 106 -> 114 0.55164 106 -> 115 0.11839 107 -> 114 0.22713 109 -> 114 -0.11501 110 -> 114 0.22469 113 -> 117 0.14446 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2460 eV 236.34 nm f=0.0186 =0.000 108 -> 114 0.16290 109 -> 114 -0.17433 110 -> 118 -0.11643 111 -> 115 0.11583 112 -> 115 -0.34709 112 -> 116 0.36264 112 -> 117 0.11518 113 -> 117 0.26860 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90305 -24.70836 -24.70193 -19.13406 -14.41297 Alpha occ. eigenvalues -- -14.34984 -14.33870 -14.32784 -14.31889 -10.27602 Alpha occ. eigenvalues -- -10.27224 -10.27177 -10.26115 -10.24773 -10.23441 Alpha occ. eigenvalues -- -10.23150 -10.22952 -10.22875 -10.22804 -10.22011 Alpha occ. eigenvalues -- -10.21696 -10.21428 -10.21320 -10.20597 -10.20565 Alpha occ. eigenvalues -- -10.20127 -10.19980 -10.19858 -10.19717 -10.19609 Alpha occ. eigenvalues -- -10.17234 -7.98821 -5.95092 -5.94731 -5.94471 Alpha occ. eigenvalues -- -1.24337 -1.23705 -1.09243 -1.04823 -0.99129 Alpha occ. eigenvalues -- -0.93023 -0.91862 -0.89209 -0.89086 -0.85825 Alpha occ. eigenvalues -- -0.83582 -0.82086 -0.81188 -0.78926 -0.77697 Alpha occ. eigenvalues -- -0.77076 -0.75382 -0.74188 -0.68706 -0.67272 Alpha occ. eigenvalues -- -0.65647 -0.64740 -0.63976 -0.63945 -0.61984 Alpha occ. eigenvalues -- -0.60887 -0.60283 -0.57421 -0.57261 -0.55840 Alpha occ. eigenvalues -- -0.55197 -0.54892 -0.53411 -0.52904 -0.51019 Alpha occ. eigenvalues -- -0.50231 -0.49349 -0.49224 -0.48415 -0.48039 Alpha occ. eigenvalues -- -0.47447 -0.47110 -0.46214 -0.45554 -0.45458 Alpha occ. eigenvalues -- -0.44785 -0.44558 -0.44387 -0.43985 -0.43684 Alpha occ. eigenvalues -- -0.42963 -0.41892 -0.41582 -0.41465 -0.40272 Alpha occ. eigenvalues -- -0.39708 -0.39173 -0.39006 -0.38393 -0.38014 Alpha occ. eigenvalues -- -0.37534 -0.37338 -0.36659 -0.36515 -0.35468 Alpha occ. eigenvalues -- -0.35158 -0.34824 -0.31500 -0.31038 -0.30374 Alpha occ. eigenvalues -- -0.29981 -0.29913 -0.29721 -0.28353 -0.28036 Alpha occ. eigenvalues -- -0.27596 -0.26038 -0.24368 Alpha virt. eigenvalues -- -0.08126 -0.05167 -0.04211 -0.03321 -0.02395 Alpha virt. eigenvalues -- -0.01803 -0.01375 -0.00888 -0.00066 0.00383 Alpha virt. eigenvalues -- 0.00730 0.00780 0.00958 0.01140 0.01378 Alpha virt. eigenvalues -- 0.02065 0.02207 0.02315 0.02568 0.02730 Alpha virt. eigenvalues -- 0.03005 0.03427 0.03988 0.04211 0.04452 Alpha virt. eigenvalues -- 0.05036 0.05170 0.05314 0.05538 0.06017 Alpha virt. eigenvalues -- 0.06171 0.06340 0.06924 0.07141 0.07220 Alpha virt. eigenvalues -- 0.07646 0.07871 0.08124 0.08222 0.08760 Alpha virt. eigenvalues -- 0.09006 0.09108 0.09684 0.09813 0.09954 Alpha virt. eigenvalues -- 0.10232 0.10312 0.10512 0.10666 0.10882 Alpha virt. eigenvalues -- 0.11089 0.11413 0.11588 0.11767 0.11987 Alpha virt. eigenvalues -- 0.12083 0.12372 0.12465 0.12566 0.12763 Alpha virt. eigenvalues -- 0.12871 0.13068 0.13196 0.13267 0.13495 Alpha virt. eigenvalues -- 0.13799 0.13987 0.14179 0.14341 0.14698 Alpha virt. eigenvalues -- 0.14738 0.14942 0.15256 0.15421 0.15641 Alpha virt. eigenvalues -- 0.15802 0.15967 0.16078 0.16396 0.16616 Alpha virt. eigenvalues -- 0.16976 0.17110 0.17197 0.17482 0.17808 Alpha virt. eigenvalues -- 0.18028 0.18241 0.18385 0.18575 0.18741 Alpha virt. eigenvalues -- 0.18867 0.19233 0.19422 0.19486 0.19968 Alpha virt. eigenvalues -- 0.20261 0.20370 0.20447 0.20807 0.20835 Alpha virt. eigenvalues -- 0.21586 0.21688 0.21957 0.22171 0.22193 Alpha virt. eigenvalues -- 0.22710 0.22828 0.23011 0.23244 0.23392 Alpha virt. eigenvalues -- 0.23794 0.24098 0.24179 0.24377 0.24531 Alpha virt. eigenvalues -- 0.24565 0.24842 0.25106 0.25173 0.25739 Alpha virt. eigenvalues -- 0.25839 0.25876 0.25957 0.26320 0.26431 Alpha virt. eigenvalues -- 0.26688 0.26793 0.27099 0.27205 0.27288 Alpha virt. eigenvalues -- 0.27609 0.27716 0.27943 0.28336 0.28508 Alpha virt. eigenvalues -- 0.28731 0.29017 0.29162 0.29207 0.29683 Alpha virt. eigenvalues -- 0.29956 0.30172 0.30313 0.30733 0.30929 Alpha virt. eigenvalues -- 0.31018 0.31239 0.31373 0.31684 0.32154 Alpha virt. eigenvalues -- 0.32552 0.32765 0.32994 0.33126 0.33254 Alpha virt. eigenvalues -- 0.33503 0.33884 0.34178 0.34706 0.34796 Alpha virt. eigenvalues -- 0.35084 0.35242 0.35799 0.35950 0.36176 Alpha virt. eigenvalues -- 0.36829 0.37345 0.37538 0.37858 0.38109 Alpha virt. eigenvalues -- 0.38290 0.38615 0.39183 0.39290 0.39550 Alpha virt. eigenvalues -- 0.39809 0.40107 0.40400 0.40604 0.40960 Alpha virt. eigenvalues -- 0.41049 0.41173 0.41680 0.41896 0.42202 Alpha virt. eigenvalues -- 0.42974 0.43161 0.43418 0.43776 0.44018 Alpha virt. eigenvalues -- 0.44353 0.44445 0.44760 0.45439 0.45685 Alpha virt. eigenvalues -- 0.46102 0.46298 0.46537 0.46694 0.46896 Alpha virt. eigenvalues -- 0.47222 0.47603 0.48077 0.48207 0.48379 Alpha virt. eigenvalues -- 0.49092 0.49224 0.49381 0.50189 0.50452 Alpha virt. eigenvalues -- 0.50759 0.50820 0.51110 0.51466 0.52074 Alpha virt. eigenvalues -- 0.52439 0.52796 0.53074 0.53630 0.54092 Alpha virt. eigenvalues -- 0.54313 0.54596 0.54901 0.55342 0.55462 Alpha virt. eigenvalues -- 0.55725 0.55864 0.56965 0.57081 0.57379 Alpha virt. eigenvalues -- 0.57702 0.58463 0.58626 0.58709 0.59168 Alpha virt. eigenvalues -- 0.59418 0.59676 0.59912 0.60442 0.60780 Alpha virt. eigenvalues -- 0.61144 0.61432 0.61762 0.62188 0.62508 Alpha virt. eigenvalues -- 0.62795 0.63003 0.63489 0.64005 0.64128 Alpha virt. eigenvalues -- 0.64415 0.64785 0.65229 0.65472 0.65722 Alpha virt. eigenvalues -- 0.66097 0.66239 0.66559 0.66803 0.67222 Alpha virt. eigenvalues -- 0.67514 0.67981 0.68457 0.68596 0.68878 Alpha virt. eigenvalues -- 0.69053 0.69652 0.69874 0.70200 0.70904 Alpha virt. eigenvalues -- 0.71230 0.71879 0.71920 0.72348 0.72763 Alpha virt. eigenvalues -- 0.72976 0.73073 0.73260 0.73651 0.73713 Alpha virt. eigenvalues -- 0.74201 0.74468 0.74985 0.75204 0.75628 Alpha virt. eigenvalues -- 0.75986 0.76129 0.76715 0.76984 0.77178 Alpha virt. eigenvalues -- 0.77390 0.77577 0.77907 0.78239 0.78539 Alpha virt. eigenvalues -- 0.78991 0.79316 0.79798 0.80264 0.80420 Alpha virt. eigenvalues -- 0.80498 0.81276 0.81579 0.81961 0.82208 Alpha virt. eigenvalues -- 0.82434 0.82562 0.82915 0.83093 0.83573 Alpha virt. eigenvalues -- 0.84189 0.84496 0.85079 0.85551 0.85925 Alpha virt. eigenvalues -- 0.86124 0.86373 0.86666 0.86946 0.87418 Alpha virt. eigenvalues -- 0.87622 0.87990 0.88092 0.88276 0.88616 Alpha virt. eigenvalues -- 0.88844 0.89250 0.89523 0.89856 0.90327 Alpha virt. eigenvalues -- 0.90487 0.91069 0.91436 0.91810 0.92146 Alpha virt. eigenvalues -- 0.92272 0.92731 0.92932 0.93449 0.93595 Alpha virt. eigenvalues -- 0.94317 0.94441 0.94731 0.95086 0.95527 Alpha virt. eigenvalues -- 0.95652 0.96004 0.96564 0.97161 0.97324 Alpha virt. eigenvalues -- 0.97844 0.98163 0.98379 0.99047 0.99300 Alpha virt. eigenvalues -- 0.99696 0.99926 0.99968 1.00866 1.01417 Alpha virt. eigenvalues -- 1.01614 1.01853 1.01968 1.02821 1.03127 Alpha virt. eigenvalues -- 1.03252 1.04104 1.04469 1.04714 1.05128 Alpha virt. eigenvalues -- 1.05786 1.06141 1.06607 1.07126 1.07555 Alpha virt. eigenvalues -- 1.08016 1.08529 1.09095 1.09494 1.09898 Alpha virt. eigenvalues -- 1.10489 1.10714 1.11027 1.11199 1.12011 Alpha virt. eigenvalues -- 1.12494 1.13387 1.14363 1.14406 1.15133 Alpha virt. eigenvalues -- 1.15591 1.16429 1.16606 1.17407 1.17476 Alpha virt. eigenvalues -- 1.18031 1.18228 1.19216 1.19437 1.19516 Alpha virt. eigenvalues -- 1.20588 1.20698 1.21615 1.22172 1.22202 Alpha virt. eigenvalues -- 1.22553 1.23427 1.23880 1.24511 1.25086 Alpha virt. eigenvalues -- 1.25624 1.26060 1.26297 1.26920 1.27539 Alpha virt. eigenvalues -- 1.28260 1.28989 1.29325 1.30124 1.30420 Alpha virt. eigenvalues -- 1.31031 1.31846 1.31991 1.32986 1.33318 Alpha virt. eigenvalues -- 1.33853 1.34418 1.34557 1.35497 1.36032 Alpha virt. eigenvalues -- 1.36709 1.37459 1.38063 1.38579 1.39065 Alpha virt. eigenvalues -- 1.39667 1.40504 1.40761 1.41275 1.41731 Alpha virt. eigenvalues -- 1.42042 1.42838 1.42929 1.43373 1.43893 Alpha virt. eigenvalues -- 1.44145 1.44657 1.45067 1.45368 1.46573 Alpha virt. eigenvalues -- 1.46962 1.47523 1.48307 1.48725 1.49623 Alpha virt. eigenvalues -- 1.49926 1.50552 1.50983 1.51452 1.52276 Alpha virt. eigenvalues -- 1.52541 1.52932 1.53779 1.55071 1.55412 Alpha virt. eigenvalues -- 1.56021 1.56342 1.56820 1.57896 1.58364 Alpha virt. eigenvalues -- 1.59608 1.59934 1.60461 1.61154 1.62445 Alpha virt. eigenvalues -- 1.63111 1.64181 1.66079 1.66459 1.66494 Alpha virt. eigenvalues -- 1.67356 1.67705 1.67834 1.69731 1.70384 Alpha virt. eigenvalues -- 1.70612 1.71872 1.71960 1.72956 1.73463 Alpha virt. eigenvalues -- 1.75116 1.75772 1.76801 1.77152 1.78434 Alpha virt. eigenvalues -- 1.79115 1.79496 1.80024 1.81131 1.81582 Alpha virt. eigenvalues -- 1.82808 1.83738 1.84525 1.84949 1.85950 Alpha virt. eigenvalues -- 1.86669 1.87326 1.87632 1.88342 1.89355 Alpha virt. eigenvalues -- 1.89718 1.90142 1.92145 1.93190 1.94470 Alpha virt. eigenvalues -- 1.95413 1.96399 1.96957 1.97858 1.98726 Alpha virt. eigenvalues -- 1.99127 2.00470 2.00879 2.01787 2.03137 Alpha virt. eigenvalues -- 2.03996 2.04324 2.04953 2.05324 2.06179 Alpha virt. eigenvalues -- 2.06826 2.07658 2.08354 2.09088 2.09985 Alpha virt. eigenvalues -- 2.10480 2.11556 2.13199 2.14702 2.15508 Alpha virt. eigenvalues -- 2.16066 2.17231 2.17435 2.18423 2.19214 Alpha virt. eigenvalues -- 2.20162 2.22691 2.23958 2.24925 2.25767 Alpha virt. eigenvalues -- 2.27088 2.28031 2.29136 2.29867 2.30293 Alpha virt. eigenvalues -- 2.31615 2.33219 2.34478 2.35673 2.35912 Alpha virt. eigenvalues -- 2.37124 2.38028 2.38958 2.40243 2.40580 Alpha virt. eigenvalues -- 2.42734 2.43395 2.45025 2.45516 2.45909 Alpha virt. eigenvalues -- 2.47350 2.48174 2.48564 2.49797 2.51775 Alpha virt. eigenvalues -- 2.52147 2.52996 2.53215 2.54226 2.55154 Alpha virt. eigenvalues -- 2.56577 2.57666 2.59446 2.60073 2.61261 Alpha virt. eigenvalues -- 2.62165 2.63937 2.64931 2.65642 2.66321 Alpha virt. eigenvalues -- 2.67572 2.70389 2.71451 2.72974 2.75505 Alpha virt. eigenvalues -- 2.75752 2.76826 2.79110 2.80398 2.81837 Alpha virt. eigenvalues -- 2.83049 2.83498 2.86200 2.87064 2.87401 Alpha virt. eigenvalues -- 2.87548 2.88269 2.88993 2.89542 2.90318 Alpha virt. eigenvalues -- 2.91430 2.92021 2.92715 2.94286 2.94458 Alpha virt. eigenvalues -- 2.94730 2.95024 2.95373 2.96649 2.97012 Alpha virt. eigenvalues -- 2.99531 3.00046 3.01778 3.02373 3.02666 Alpha virt. eigenvalues -- 3.05838 3.06436 3.07580 3.08530 3.09890 Alpha virt. eigenvalues -- 3.09996 3.10779 3.12519 3.12727 3.13591 Alpha virt. eigenvalues -- 3.13740 3.14754 3.15270 3.16849 3.17046 Alpha virt. eigenvalues -- 3.17238 3.18217 3.20141 3.21259 3.22689 Alpha virt. eigenvalues -- 3.23331 3.24247 3.25914 3.26188 3.26975 Alpha virt. eigenvalues -- 3.27767 3.28743 3.29165 3.30070 3.30501 Alpha virt. eigenvalues -- 3.31460 3.31850 3.32654 3.33684 3.34273 Alpha virt. eigenvalues -- 3.34941 3.35142 3.35932 3.36886 3.38234 Alpha virt. eigenvalues -- 3.38857 3.38875 3.39635 3.40170 3.40919 Alpha virt. eigenvalues -- 3.41456 3.41655 3.42305 3.42832 3.43699 Alpha virt. eigenvalues -- 3.44112 3.44426 3.45205 3.46091 3.46475 Alpha virt. eigenvalues -- 3.47035 3.47170 3.47779 3.48241 3.48988 Alpha virt. eigenvalues -- 3.49346 3.50767 3.51374 3.51693 3.52513 Alpha virt. eigenvalues -- 3.53047 3.53681 3.55138 3.55428 3.55956 Alpha virt. eigenvalues -- 3.57030 3.57437 3.57901 3.58302 3.58659 Alpha virt. eigenvalues -- 3.59706 3.59790 3.60410 3.60671 3.60937 Alpha virt. eigenvalues -- 3.62213 3.62848 3.63430 3.63750 3.64390 Alpha virt. eigenvalues -- 3.64761 3.65015 3.65377 3.66732 3.66903 Alpha virt. eigenvalues -- 3.67562 3.68047 3.68408 3.69042 3.69726 Alpha virt. eigenvalues -- 3.70654 3.70947 3.70998 3.71615 3.73226 Alpha virt. eigenvalues -- 3.73441 3.74691 3.75509 3.76044 3.76665 Alpha virt. eigenvalues -- 3.76968 3.77745 3.78396 3.79200 3.80043 Alpha virt. eigenvalues -- 3.80630 3.81681 3.82812 3.82996 3.84092 Alpha virt. eigenvalues -- 3.84666 3.85908 3.86750 3.86953 3.87703 Alpha virt. eigenvalues -- 3.88347 3.88720 3.90665 3.91092 3.91923 Alpha virt. eigenvalues -- 3.92196 3.93634 3.96152 3.96412 3.97148 Alpha virt. eigenvalues -- 3.99294 4.00495 4.00725 4.01571 4.03239 Alpha virt. eigenvalues -- 4.04176 4.04832 4.06560 4.06576 4.06785 Alpha virt. eigenvalues -- 4.07334 4.07510 4.08510 4.09708 4.10745 Alpha virt. eigenvalues -- 4.11587 4.13111 4.15073 4.15624 4.16051 Alpha virt. eigenvalues -- 4.18409 4.19199 4.19870 4.20899 4.22584 Alpha virt. eigenvalues -- 4.24351 4.24787 4.28532 4.31312 4.31709 Alpha virt. eigenvalues -- 4.35355 4.38482 4.39703 4.43110 4.48924 Alpha virt. eigenvalues -- 4.49826 4.51207 4.54019 4.56366 4.58098 Alpha virt. eigenvalues -- 4.62740 4.67505 4.68362 4.73255 4.79340 Alpha virt. eigenvalues -- 4.80655 4.80895 4.81258 4.83485 4.86345 Alpha virt. eigenvalues -- 4.88226 4.94921 4.97793 5.00555 5.02542 Alpha virt. eigenvalues -- 5.04292 5.04700 5.07382 5.09511 5.10382 Alpha virt. eigenvalues -- 5.11311 5.11428 5.14361 5.16571 5.18393 Alpha virt. eigenvalues -- 5.20179 5.21734 5.25232 5.27711 5.28459 Alpha virt. eigenvalues -- 5.30779 5.33948 5.36102 5.39998 5.45716 Alpha virt. eigenvalues -- 5.52012 5.52404 5.58410 5.62539 5.66877 Alpha virt. eigenvalues -- 5.75761 5.78090 5.93663 5.94945 6.35864 Alpha virt. eigenvalues -- 6.43643 6.50440 6.61937 6.75110 6.82716 Alpha virt. eigenvalues -- 6.98953 7.10720 7.15579 7.27789 7.51451 Alpha virt. eigenvalues -- 8.15853 8.25756 8.26555 8.27144 8.29012 Alpha virt. eigenvalues -- 8.30230 8.34797 8.35450 8.35726 8.37389 Alpha virt. eigenvalues -- 8.40026 8.41127 8.42194 8.42640 8.43587 Alpha virt. eigenvalues -- 8.46576 8.48959 8.49117 8.49980 8.51446 Alpha virt. eigenvalues -- 8.52043 8.52725 8.52896 8.54620 8.55453 Alpha virt. eigenvalues -- 8.56441 8.57541 8.58115 8.59452 8.61707 Alpha virt. eigenvalues -- 8.65939 8.66534 8.67364 8.69236 8.69863 Alpha virt. eigenvalues -- 8.70739 8.71009 8.73377 8.75777 8.76245 Alpha virt. eigenvalues -- 8.76677 8.78106 8.78736 8.80236 8.83411 Alpha virt. eigenvalues -- 8.84430 8.85530 8.87548 8.89710 8.90472 Alpha virt. eigenvalues -- 8.94091 8.97536 9.07472 9.14382 9.18178 Alpha virt. eigenvalues -- 9.20651 9.24492 9.27493 9.49592 9.57464 Alpha virt. eigenvalues -- 9.75146 9.79777 17.34875 17.74535 17.85580 Alpha virt. eigenvalues -- 23.71303 23.72199 23.86828 23.90043 23.97895 Alpha virt. eigenvalues -- 24.00623 24.02342 24.02562 24.03542 24.05730 Alpha virt. eigenvalues -- 24.06871 24.07410 24.09097 24.10322 24.14027 Alpha virt. eigenvalues -- 24.17154 24.17534 24.19873 24.20231 24.24701 Alpha virt. eigenvalues -- 24.26128 24.28501 35.60782 35.61637 35.72582 Alpha virt. eigenvalues -- 35.75659 35.88330 50.17182 66.86492 66.90591 Alpha virt. eigenvalues -- 189.38078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.462650 -0.006489 0.000004 0.017038 -0.012999 -0.005667 2 F -0.006489 9.271187 0.000168 -0.003375 0.000066 -0.001907 3 F 0.000004 0.000168 9.355610 0.002700 0.000602 0.000090 4 O 0.017038 -0.003375 0.002700 8.393446 0.034961 -0.010772 5 N -0.012999 0.000066 0.000602 0.034961 6.725790 -0.229485 6 N -0.005667 -0.001907 0.000090 -0.010772 -0.229485 7.448768 7 N 0.000256 0.000016 0.000702 -0.004716 0.029784 -0.028551 8 N -0.150779 -0.000024 -0.000023 0.022461 -0.011703 0.005319 9 N 0.000046 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C 0.004169 -0.002167 0.000813 0.014482 -0.009540 0.270741 11 C -0.007051 -0.010265 -0.009382 -0.023549 0.370594 -0.140966 12 C 0.193192 -0.070056 -0.000214 -0.128004 -0.500450 0.016100 13 C 0.063840 -0.160457 -0.031108 0.245171 -0.049006 -0.050490 14 C 0.206039 -0.019102 0.002057 -0.084614 0.006967 -0.026720 15 C -0.049486 -0.029430 -0.003703 0.102326 -0.003992 -0.002936 16 C -1.363873 0.033821 0.000051 -0.000241 0.020793 0.003754 17 C -2.771324 -0.001272 -0.000003 -0.042586 -0.001625 0.020311 18 C 2.375903 0.004056 0.000007 -0.031319 0.002882 -0.018257 19 C -0.014653 -0.000000 -0.000000 -0.000073 -0.000142 0.000214 20 C 0.282966 -0.000068 -0.000002 0.013032 -0.000138 0.000136 21 C -0.230725 -0.000012 -0.000000 0.001205 -0.000997 0.002301 22 C -0.012567 -0.000001 -0.000000 0.002806 -0.000261 0.000199 23 C -0.036943 -0.000001 0.000000 0.001232 -0.000632 0.000800 24 C -0.050500 -0.000003 0.000002 -0.006249 0.001053 -0.000405 25 C 0.278376 0.000040 -0.000003 0.013710 0.001396 -0.006080 26 C -0.028311 -0.015649 -0.068007 -0.039656 0.058783 0.066549 27 C 0.036671 0.034118 -0.030181 -0.055659 0.157006 0.031925 28 C 0.017934 0.005611 0.283111 0.064635 0.030997 -0.008275 29 C -0.005212 0.081644 -0.179592 0.030051 0.032121 0.010009 30 C -0.024405 0.043380 0.027339 -0.012990 0.034907 -0.009134 31 C -0.091041 0.173409 0.023771 -0.041656 0.098065 -0.000784 32 H 0.000319 -0.000063 -0.000016 0.001084 0.009869 -0.025772 33 H -0.000324 0.003529 -0.000934 -0.001102 -0.039112 0.003259 34 H -0.003912 -0.002163 0.000812 0.099207 -0.070359 0.083298 35 H -0.147274 0.018556 0.000146 -0.016006 0.001110 -0.007467 36 H -0.193045 -0.000025 -0.000000 -0.000381 -0.000605 0.000520 37 H 0.010347 0.000001 0.000000 -0.000014 0.000134 -0.000114 38 H 0.000518 -0.000000 0.000000 0.000020 0.000003 0.000003 39 H 0.000197 0.000000 -0.000000 -0.000125 -0.000045 0.000249 40 H 0.004249 0.000039 -0.000014 0.001301 0.003621 -0.007155 41 H 0.000090 -0.001627 -0.021697 -0.001237 0.011887 -0.013837 42 H 0.000037 -0.001615 -0.013111 -0.000366 0.000003 -0.000141 43 H 0.000908 -0.023323 -0.001628 0.000149 -0.001623 0.000224 44 H 0.003678 -0.000011 -0.000118 0.000004 0.023300 -0.021343 45 H -0.072902 -0.001969 0.000049 0.002094 -0.080348 0.040216 46 H -0.011433 -0.001360 0.000751 -0.012653 -0.001454 0.001001 47 H 0.007284 0.001005 -0.000199 0.001420 -0.000122 0.000415 48 H 0.005933 0.003004 -0.001171 0.002385 0.000544 -0.001746 7 8 9 10 11 12 1 S 0.000256 -0.150779 0.000046 0.004169 -0.007051 0.193192 2 F 0.000016 -0.000024 0.000000 -0.002167 -0.010265 -0.070056 3 F 0.000702 -0.000023 0.000000 0.000813 -0.009382 -0.000214 4 O -0.004716 0.022461 -0.000000 0.014482 -0.023549 -0.128004 5 N 0.029784 -0.011703 0.000000 -0.009540 0.370594 -0.500450 6 N -0.028551 0.005319 -0.000000 0.270741 -0.140966 0.016100 7 N 7.014796 -0.000282 0.000000 0.284624 0.118172 0.073812 8 N -0.000282 7.088282 0.000014 0.001339 0.001377 0.155837 9 N 0.000000 0.000014 6.976941 0.000000 -0.000000 -0.000002 10 C 0.284624 0.001339 0.000000 4.959546 -0.184431 -0.067887 11 C 0.118172 0.001377 -0.000000 -0.184431 5.946616 -0.938803 12 C 0.073812 0.155837 -0.000002 -0.067887 -0.938803 11.499409 13 C 0.004804 -0.014325 -0.000004 0.000614 0.167137 -1.493933 14 C 0.009808 -0.280542 0.000017 -0.019033 -0.055405 0.565153 15 C 0.001167 0.071823 0.000000 0.002830 -0.023966 -0.086529 16 C 0.003542 0.488110 -0.000122 -0.010839 0.012721 -0.043128 17 C -0.000604 0.059609 -0.000014 -0.003096 0.007090 -0.094965 18 C 0.000692 -0.204949 -0.003054 0.002349 -0.014303 -0.105433 19 C -0.000002 0.000332 -0.140480 -0.000098 0.000053 0.000721 20 C 0.000074 -0.198611 0.022761 -0.000764 -0.000387 0.010084 21 C -0.000047 -0.074874 0.001089 -0.000470 0.000208 -0.011841 22 C -0.000002 -0.023114 -0.042167 -0.000038 0.000052 0.002141 23 C -0.000005 0.018509 0.510907 -0.000137 0.000110 0.003170 24 C -0.000040 0.057102 -0.023077 -0.000381 0.001181 -0.002420 25 C 0.000009 0.130280 0.004001 0.001716 0.000076 0.024390 26 C -0.017606 0.034395 -0.000002 0.038474 0.180940 -1.297852 27 C -0.014338 -0.015624 0.000000 0.024163 0.027644 -1.066109 28 C 0.018040 -0.002238 0.000000 0.015299 -0.119549 0.239828 29 C -0.007878 0.000711 -0.000000 0.001435 0.060130 -0.245131 30 C 0.000514 -0.003831 0.000000 -0.004508 -0.003588 -0.388155 31 C -0.007472 0.002298 -0.000000 -0.006026 0.018314 -0.695988 32 H -0.019605 0.000129 0.000000 0.406904 -0.024503 0.037424 33 H -0.000587 -0.000228 -0.000000 -0.017356 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0.005933 2 F -0.023323 -0.000011 -0.001969 -0.001360 0.001005 0.003004 3 F -0.001628 -0.000118 0.000049 0.000751 -0.000199 -0.001171 4 O 0.000149 0.000004 0.002094 -0.012653 0.001420 0.002385 5 N -0.001623 0.023300 -0.080348 -0.001454 -0.000122 0.000544 6 N 0.000224 -0.021343 0.040216 0.001001 0.000415 -0.001746 7 N 0.000125 -0.004136 0.003361 -0.000073 0.000045 0.000213 8 N -0.000078 0.012936 -0.034452 -0.008617 0.010526 0.004389 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000150 0.004540 -0.026806 -0.001194 0.000336 0.000649 11 C 0.000766 0.040033 0.019234 0.003762 -0.000670 -0.006963 12 C 0.006102 0.401034 0.233089 -0.008070 -0.023874 0.018097 13 C 0.012079 -0.111488 -0.056090 -0.011604 -0.011176 -0.000439 14 C -0.001722 0.021439 0.070259 0.030203 -0.079904 -0.108158 15 C 0.003864 0.008118 -0.076800 0.301393 0.509160 0.483793 16 C -0.002598 -0.014957 0.194518 0.034854 0.009106 -0.063250 17 C -0.000028 -0.009016 0.050294 -0.002994 0.012642 -0.012023 18 C -0.000506 0.002464 -0.084839 -0.016979 -0.039087 0.004704 19 C 0.000000 0.000038 0.001551 0.000148 -0.000031 -0.000018 20 C -0.000012 -0.000567 0.001075 -0.001630 -0.002986 0.001922 21 C -0.000011 -0.001069 0.001515 0.002437 -0.002117 -0.000035 22 C -0.000000 -0.000168 -0.001557 0.000518 -0.000214 0.000079 23 C 0.000001 -0.000070 0.004821 0.001249 -0.000359 -0.000160 24 C 0.000006 0.000301 0.007185 0.000636 0.001409 -0.001296 25 C 0.000024 0.000080 -0.003078 0.006012 0.001400 -0.001321 26 C -0.007339 0.026102 -0.071062 0.029468 0.015244 0.007219 27 C 0.005635 -0.014794 0.016688 0.012317 -0.006039 0.021891 28 C -0.013597 -0.004407 0.002850 -0.006360 -0.008269 -0.000991 29 C -0.103899 0.007373 -0.001220 -0.002126 0.002835 0.006278 30 C 0.397280 0.021035 -0.001856 0.002036 0.003371 0.011206 31 C -0.001434 0.017954 -0.018373 -0.004260 0.013815 0.039416 32 H -0.000033 0.001648 -0.004541 -0.000111 0.000021 0.000020 33 H -0.000496 -0.021689 0.017898 0.000166 -0.000275 -0.000449 34 H 0.000179 -0.010096 0.026994 0.010567 -0.001030 -0.004693 35 H -0.005768 -0.033172 0.019565 0.006610 -0.036722 -0.016452 36 H -0.000003 -0.000953 -0.001335 -0.000750 0.001098 -0.000438 37 H -0.000000 0.000213 0.000764 0.000406 -0.000337 0.000019 38 H 0.000000 -0.000008 -0.000166 -0.000040 0.000032 -0.000000 39 H -0.000000 -0.000008 -0.000016 0.000213 -0.000033 -0.000017 40 H -0.000001 0.001100 -0.004547 -0.006510 0.001769 0.000965 41 H 0.001621 0.001448 -0.005657 -0.001771 0.000089 -0.000289 42 H 0.004267 0.000010 -0.000263 -0.000193 0.000106 -0.000549 43 H 0.661568 -0.002410 0.000711 0.000302 0.000201 -0.001673 44 H -0.002410 0.732429 -0.106059 -0.003483 0.001845 0.003496 45 H 0.000711 -0.106059 0.807636 0.009917 -0.005876 -0.006072 46 H 0.000302 -0.003483 0.009917 0.654401 -0.022780 -0.035162 47 H 0.000201 0.001845 -0.005876 -0.022780 0.608624 -0.003823 48 H -0.001673 0.003496 -0.006072 -0.035162 -0.003823 0.618704 Mulliken charges: 1 1 S -0.681726 2 F -0.321221 3 F -0.337678 4 O -0.549574 5 N 0.357398 6 N -0.388399 7 N -0.459282 8 N -0.173035 9 N -0.304815 10 C 0.323717 11 C 0.259431 12 C -0.390173 13 C 0.040301 14 C -0.032180 15 C -0.338404 16 C 1.061353 17 C 0.690091 18 C -0.230731 19 C -0.672814 20 C 0.692988 21 C -0.130829 22 C -0.301431 23 C 0.909805 24 C -0.447588 25 C -0.033816 26 C 0.429089 27 C -0.235270 28 C -0.035043 29 C 0.106453 30 C -0.264535 31 C 0.194703 32 H 0.018304 33 H 0.044408 34 H 0.508805 35 H 0.072220 36 H 0.028214 37 H 0.014592 38 H 0.066712 39 H 0.077126 40 H -0.026912 41 H 0.030518 42 H 0.069275 43 H 0.072320 44 H 0.027404 45 H 0.133604 46 H 0.052239 47 H 0.042125 48 H 0.032264 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.681726 2 F -0.321221 3 F -0.337678 4 O -0.040769 5 N 0.357398 6 N -0.388399 7 N -0.459282 8 N -0.173035 9 N -0.304815 10 C 0.342021 11 C 0.303838 12 C -0.229165 13 C 0.040301 14 C 0.040040 15 C -0.211776 16 C 1.061353 17 C 0.718305 18 C -0.230731 19 C -0.672814 20 C 0.692988 21 C -0.116237 22 C -0.234719 23 C 0.909805 24 C -0.370462 25 C -0.060728 26 C 0.429089 27 C -0.204752 28 C -0.035043 29 C 0.175729 30 C -0.192215 31 C 0.194703 Electronic spatial extent (au): = 100278.8518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3164 Y= 1.0056 Z= -3.1783 Tot= 12.7596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.1143 YY= -199.0947 ZZ= -238.7998 XY= -98.9801 XZ= -91.6292 YZ= -1.9281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5553 YY= 15.5749 ZZ= -24.1302 XY= -98.9801 XZ= -91.6292 YZ= -1.9281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.6414 YYY= -5253.1267 ZZZ= -4013.3357 XYY= -1024.1735 XXY= -1710.7357 XXZ= -1236.4928 XZZ= -1026.5699 YZZ= -1538.0076 YYZ= -1185.5896 XYZ= -555.8981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4154.6493 YYYY= -97259.7301 ZZZZ= -60746.5094 XXXY= -2261.2060 XXXZ= -2879.5420 YYYX= -12005.0158 YYYZ= -27452.9280 ZZZX= -12731.6893 ZZZY= -23874.9710 XXYY= -16483.9217 XXZZ= -11153.1961 YYZZ= -21686.6418 XXYZ= -8478.9778 YYXZ= -4921.3919 ZZXY= -5371.9534 N-N= 3.100700118184D+03 E-N=-1.040945497964D+04 KE= 1.789606106371D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\08-Mar-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=dmso)\\Isavuconazole_GALJUC_2113413_opt_ dmso_UV\\0,1\S,0,-2.934675,8.080148,6.766998\F,0,-1.990031,10.803342,2 .725472\F,0,2.429846,9.269256,-0.051981\O,0,1.111597,8.452818,4.496742 \N,0,1.109276,11.302681,5.050575\N,0,2.129424,11.115723,5.931268\N,0,2 .617653,12.804667,4.511654\N,0,-0.482257,7.376109,6.522667\N,0,3.72420 6,4.026293,11.954748\C,0,3.005922,12.03515,5.566173\C,0,1.422349,12.31 5742,4.217466\C,0,-0.094162,10.483163,5.100224\C,0,-0.037952,9.220651, 4.181955\C,0,-1.342517,8.367408,4.409338\C,0,-1.404899,7.134292,3.4848 83\C,0,-1.453124,7.927165,5.850343\C,0,-2.152044,7.347627,8.117509\C,0 ,-0.849767,7.04267,7.815255\C,0,2.953749,4.536663,11.258818\C,0,0.1291 89,6.403896,8.712058\C,0,-0.124637,6.26592,10.087299\C,0,0.794575,5.65 4267,10.924509\C,0,2.002218,5.16636,10.399779\C,0,2.270611,5.301784,9. 029775\C,0,1.342028,5.914392,8.200849\C,0,0.089921,9.6369,2.712221\C,0 ,1.212271,9.262185,1.966206\C,0,1.322587,9.651593,0.642588\C,0,0.36157 7,10.409016,-0.004106\C,0,-0.761612,10.790367,0.724949\C,0,-0.871257,1 0.402535,2.049477\H,0,3.94821,12.158413,6.078436\H,0,0.764411,12.66358 4,3.436759\H,0,0.925399,7.980712,5.330815\H,0,-2.198139,9.006854,4.188 953\H,0,-2.694663,7.176596,9.033156\H,0,-1.042954,6.647454,10.515156\H ,0,0.58597,5.557325,11.982424\H,0,3.200386,4.92646,8.620993\H,0,1.5520 32,6.010542,7.144318\H,0,1.988309,8.667612,2.425738\H,0,0.484722,10.69 213,-1.041264\H,0,-1.548633,11.382553,0.275946\H,0,-0.9453,11.10902,4. 835893\H,0,-0.208814,10.169863,6.136228\H,0,-0.546412,6.481141,3.64790 3\H,0,-2.314479,6.565132,3.686071\H,0,-1.419465,7.436835,2.43672\\Vers ion=ES64L-G16RevA.03\HF=-1795.8725268\RMSD=9.237e-09\PG=C01 [X(C22H17F 2N5O1S1)]\\@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 1 days 5 hours 56 minutes 8.1 seconds. Elapsed time: 0 days 7 hours 29 minutes 42.9 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 8 02:42:21 2024.