Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_methanol_UV.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-24939.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= 24941. 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 24-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=Isavuconazole_GALJUC_2113413_M062X_opt_methanol_UV.chk ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=meth anol) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=3,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.96309 7.94728 6.66478 F -2.01166 10.8031 2.8898 F 2.35022 9.52976 -0.05756 O 1.10702 8.41065 4.44199 N 1.13426 11.17051 5.05758 N 2.18264 10.90117 5.86118 N 2.7021 12.55517 4.41291 N -0.48304 7.35596 6.49064 N 3.71268 4.22526 12.03954 C 3.09558 11.75564 5.43965 C 1.46258 12.15269 4.1991 C -0.08672 10.39287 5.13788 C -0.04501 9.17278 4.1826 C -1.33024 8.30789 4.36604 C -1.30354 7.07931 3.44688 C -1.46322 7.86076 5.79867 C -2.19474 7.25581 8.03572 C -0.876 7.01313 7.76963 C 2.93809 4.69852 11.32063 C 0.10748 6.42451 8.69682 C -0.14301 6.37211 10.07429 C 0.77959 5.80397 10.93844 C 1.97579 5.28595 10.42775 C 2.24245 5.34041 9.05542 C 1.31022 5.90763 8.19933 C 0.06097 9.66451 2.74403 C 1.17517 9.3533 1.96569 C 1.26566 9.8427 0.67171 C 0.28641 10.64122 0.10341 C -0.83006 10.95774 0.87092 C -0.92038 10.46754 2.16286 H 4.07593 11.80833 5.89144 H 0.77511 12.53683 3.45782 H 0.97403 7.97547 5.30371 H -2.19552 8.92816 4.11871 H -2.75126 7.05125 8.93825 H -1.05713 6.79265 10.47931 H 0.58437 5.76654 12.00407 H 3.17147 4.93769 8.66802 H 1.50588 5.94731 7.13407 H 1.96554 8.73653 2.37345 H 0.39975 11.00291 -0.91141 H -1.62938 11.57855 0.48379 H -0.93494 11.03816 4.90362 H -0.17135 10.05281 6.17153 H -0.41558 6.47892 3.65546 H -2.19138 6.46509 3.61111 H -1.28309 7.38596 2.39871 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963091 7.947280 6.664780 2 9 0 -2.011660 10.803102 2.889798 3 9 0 2.350222 9.529759 -0.057555 4 8 0 1.107020 8.410650 4.441988 5 7 0 1.134261 11.170511 5.057577 6 7 0 2.182642 10.901171 5.861178 7 7 0 2.702101 12.555174 4.412912 8 7 0 -0.483040 7.355957 6.490643 9 7 0 3.712679 4.225260 12.039539 10 6 0 3.095577 11.755637 5.439651 11 6 0 1.462579 12.152686 4.199096 12 6 0 -0.086720 10.392874 5.137876 13 6 0 -0.045011 9.172776 4.182601 14 6 0 -1.330239 8.307889 4.366042 15 6 0 -1.303543 7.079314 3.446879 16 6 0 -1.463224 7.860759 5.798669 17 6 0 -2.194737 7.255814 8.035721 18 6 0 -0.876004 7.013128 7.769627 19 6 0 2.938093 4.698517 11.320629 20 6 0 0.107481 6.424508 8.696821 21 6 0 -0.143011 6.372108 10.074293 22 6 0 0.779587 5.803974 10.938436 23 6 0 1.975786 5.285946 10.427755 24 6 0 2.242447 5.340408 9.055425 25 6 0 1.310217 5.907630 8.199329 26 6 0 0.060974 9.664508 2.744029 27 6 0 1.175173 9.353300 1.965686 28 6 0 1.265664 9.842698 0.671708 29 6 0 0.286412 10.641222 0.103407 30 6 0 -0.830064 10.957739 0.870920 31 6 0 -0.920384 10.467542 2.162857 32 1 0 4.075933 11.808330 5.891439 33 1 0 0.775107 12.536831 3.457819 34 1 0 0.974034 7.975471 5.303707 35 1 0 -2.195516 8.928160 4.118710 36 1 0 -2.751264 7.051247 8.938254 37 1 0 -1.057128 6.792653 10.479305 38 1 0 0.584372 5.766538 12.004070 39 1 0 3.171473 4.937687 8.668016 40 1 0 1.505882 5.947312 7.134069 41 1 0 1.965536 8.736527 2.373446 42 1 0 0.399745 11.002914 -0.911411 43 1 0 -1.629378 11.578547 0.483790 44 1 0 -0.934938 11.038160 4.903624 45 1 0 -0.171345 10.052813 6.171532 46 1 0 -0.415584 6.478924 3.655460 47 1 0 -2.191384 6.465090 3.611105 48 1 0 -1.283091 7.385960 2.398709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828191 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660614 4.226025 4.800400 0.000000 5 N 5.455329 3.838108 5.507740 2.827813 0.000000 6 N 5.987472 5.141098 6.077849 3.061659 1.348118 7 N 7.641858 5.254443 5.409439 4.440969 2.188837 8 N 2.555512 5.213979 7.458665 2.799581 4.384081 9 N 9.343841 12.639376 13.279069 9.057027 10.180007 10 C 7.260302 5.787309 5.977404 4.017291 2.082094 11 C 6.584193 3.950440 5.078064 3.766730 1.345158 12 C 4.072576 2.987898 5.803116 2.416296 1.449814 13 C 4.022219 2.863042 4.882981 1.405451 2.479357 14 C 2.842612 2.978207 5.882769 2.440606 3.840128 15 C 3.723218 3.831236 5.624565 2.928056 5.027438 16 C 1.734138 4.173691 7.184935 2.957891 4.272073 17 C 1.716966 6.252783 9.556600 5.014994 5.939396 18 C 2.539539 6.282225 8.832143 4.118086 5.355391 19 C 8.188734 11.525837 12.375361 8.027980 9.185115 20 C 3.984525 7.575247 9.555709 4.800775 6.068189 21 C 4.696679 8.645376 10.901436 6.118913 7.058579 22 C 6.071700 9.877394 11.715809 7.007554 7.969317 23 C 6.755382 10.156748 11.317768 6.807932 8.010935 24 C 6.293536 9.271106 10.030388 5.656800 7.155485 25 C 4.977567 7.949316 9.076209 4.519293 6.131842 26 C 5.240814 2.369273 3.620454 2.355724 2.961840 27 C 6.417445 3.621024 2.346355 2.650529 3.586603 28 C 7.575744 4.072242 1.343883 4.036204 4.584343 29 C 7.801808 3.615427 2.349589 4.946932 5.053988 30 C 6.868878 2.344344 3.607688 4.795048 4.629464 31 C 5.549025 1.353487 4.062823 3.679077 3.618720 32 H 8.065583 6.861423 6.600037 4.739154 3.123391 33 H 6.732214 3.330846 4.886852 4.254894 2.134256 34 H 4.165845 4.768314 5.749159 0.974487 3.208510 35 H 2.834390 2.249319 6.202165 3.358433 4.122745 36 H 2.452841 7.155924 10.634508 6.078712 6.864787 37 H 4.417744 8.636866 11.407331 6.614427 7.304996 38 H 6.771126 10.732023 12.757855 8.028049 8.818110 39 H 7.120638 9.729119 9.894300 5.846602 7.485559 40 H 4.918518 7.346131 8.078756 3.670753 5.633092 41 H 6.582539 4.511700 2.585917 2.263208 3.717507 42 H 8.834265 4.505995 2.589134 5.989904 6.016346 43 H 7.291744 2.556625 4.508636 5.761144 5.359452 44 H 4.094950 2.295665 6.138473 3.359540 2.079135 45 H 3.531347 3.836596 6.740431 2.705964 2.048109 46 H 4.207359 4.672495 5.544705 2.582347 5.136043 47 H 3.480998 4.401242 6.593743 3.918551 5.940807 48 H 4.619182 3.528291 4.881605 3.307206 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480026 6.441580 0.000000 9 N 9.223933 11.339055 7.628602 0.000000 10 C 1.319563 1.359513 5.767865 10.032244 0.000000 11 C 2.201658 1.320655 5.660851 11.374514 2.088853 12 C 2.435474 3.602587 3.348121 10.005391 3.474940 13 C 3.281373 4.363517 2.969808 10.016468 4.256130 14 C 4.615287 5.856739 2.477468 10.048952 5.712044 15 C 5.708670 6.852988 3.164531 10.350938 6.722454 16 C 4.747668 6.427113 1.301696 8.885679 6.006799 17 C 6.097435 8.073846 2.308073 7.753217 7.414540 18 C 5.302299 7.401665 1.381214 6.860056 6.610116 19 C 8.297543 10.464192 6.488059 1.157924 9.187690 20 C 5.691017 7.916375 2.466482 5.385899 6.925230 21 C 6.608435 8.853034 3.731772 4.830890 7.807096 22 C 7.329975 9.584217 4.877063 3.508247 8.427499 23 C 7.240661 9.462956 5.082482 2.596093 8.245727 24 C 6.413180 8.591685 4.250744 3.508571 7.413286 25 C 5.582430 7.775869 2.869326 4.832122 6.708392 26 C 3.968303 4.256368 4.434239 11.372197 4.565963 27 C 4.311120 4.309573 5.216731 11.585260 4.639785 28 C 5.375110 4.839162 6.565200 12.913988 5.453549 29 C 6.067552 5.298169 7.223698 13.977665 6.132604 30 C 5.829432 5.251066 6.683902 13.809447 6.076233 31 C 4.847100 4.747984 5.348174 12.569018 5.340834 32 H 2.099620 2.152030 6.400539 9.769035 1.080734 33 H 3.229965 2.150778 6.133711 12.302742 3.150001 34 H 3.214223 4.975280 1.978808 8.181424 4.336944 35 H 5.108545 6.101511 3.321214 10.943654 6.142896 36 H 6.973789 8.972799 3.350894 7.706279 8.279919 37 H 6.978763 9.172763 4.068945 5.637100 8.202090 38 H 8.164193 10.401732 5.836394 3.487564 9.234016 39 H 6.664778 8.737982 4.893306 3.488212 7.544040 40 H 5.159358 7.245652 2.520732 5.647925 6.255783 41 H 4.110607 4.391357 4.985259 10.809135 4.449003 42 H 7.004073 6.004895 8.298796 14.987970 6.940468 43 H 6.626208 5.929040 7.431463 14.701828 6.849607 44 H 3.264197 3.971169 4.035029 10.905835 4.128819 45 H 2.521366 4.196576 2.733499 9.136713 3.756067 46 H 5.583210 6.871281 2.968501 9.613238 6.584473 47 H 6.623726 7.853548 3.464653 10.531538 7.699703 48 H 6.029652 6.830779 4.169521 11.308994 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755015 2.547397 1.559965 0.000000 15 C 5.827209 3.914053 2.551034 1.534591 0.000000 16 C 5.435034 2.956859 2.518808 1.506662 2.483359 17 C 7.216301 4.762603 4.810676 3.914175 4.677911 18 C 6.680772 4.355659 4.268651 3.669758 4.344344 19 C 10.414318 8.933176 8.936965 8.922584 9.255032 20 C 7.407958 5.334017 5.287193 4.936579 5.475550 21 C 8.397079 6.366941 6.524215 6.143361 6.765323 22 C 9.283928 7.446811 7.594083 7.342841 7.879679 23 C 9.285025 7.636587 7.628435 7.536996 7.918510 24 C 8.402336 6.804383 6.607868 6.600026 6.859565 25 C 7.417938 5.607258 5.350881 5.237112 5.548907 26 C 3.205113 2.506558 1.523982 2.531169 3.006515 27 C 3.592671 3.568736 2.536957 3.623766 3.675456 28 C 4.221053 4.698754 3.806972 4.768905 4.683876 29 C 4.521345 5.054382 4.348103 5.121334 5.137504 30 C 4.214364 4.367900 3.843128 4.414494 4.679950 31 C 3.558721 3.090519 2.553833 3.112251 3.643571 32 H 3.132447 4.460835 5.181549 6.618657 7.568238 33 H 1.081516 2.856902 3.537622 4.810541 5.839983 34 H 4.348329 2.645097 1.931028 2.509859 3.072176 35 H 4.877057 2.762446 2.165315 1.092984 2.159908 36 H 8.138843 5.719190 5.868639 4.950109 5.679074 37 H 8.632491 6.514150 6.807191 6.304166 7.042578 38 H 10.122833 8.306502 8.554178 8.274278 8.860763 39 H 8.657238 7.268891 6.957061 7.080300 7.202264 40 H 6.864591 5.126811 4.638971 4.612795 4.771757 41 H 3.905907 3.820643 2.739645 3.875087 3.819096 42 H 5.344986 6.099399 5.431038 6.173128 6.106596 43 H 4.867580 5.044416 4.688193 5.085132 5.397144 44 H 2.736168 1.091211 2.188950 2.810629 4.234435 45 H 3.312050 1.091443 2.178594 2.765427 4.188950 46 H 6.001218 4.198180 2.769845 2.164863 1.091991 47 H 6.785715 4.710428 3.502155 2.169656 1.092018 48 H 5.788072 4.239796 2.812085 2.173149 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224406 1.367026 0.000000 19 C 7.737145 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715931 3.024284 2.501933 3.721218 1.401043 22 C 5.973087 4.402295 3.774173 2.455047 2.421080 23 C 6.315448 5.195716 4.263978 1.438170 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155702 3.758866 2.487234 3.722156 1.400441 26 C 3.861025 6.236349 5.758852 10.319736 6.777573 27 C 4.886776 7.252659 6.585550 10.596691 7.417949 28 C 6.136827 8.537859 7.935595 11.944000 8.799310 29 C 6.574816 8.974335 8.560678 12.968162 9.573895 30 C 5.854476 8.179300 7.946963 12.750423 9.092519 31 C 4.506564 6.813935 6.585652 11.490617 7.752117 32 H 6.802513 8.040190 7.144455 9.017773 7.252883 33 H 5.688177 7.593833 7.199247 11.311121 8.077955 34 H 2.489653 4.245341 3.229475 7.127363 3.830094 35 H 2.120816 4.259075 4.328701 9.803645 5.703610 36 H 3.488746 1.079878 2.209919 6.601502 2.936582 37 H 4.818103 2.734918 2.724660 4.588575 2.160809 38 H 6.861881 5.068450 4.649429 2.673530 3.405620 39 H 6.185299 5.879602 4.636446 2.673579 3.405806 40 H 3.776263 4.027373 2.685755 4.597608 2.150682 41 H 4.924989 7.180650 6.337446 9.864252 6.984474 42 H 7.639958 10.041079 9.638794 13.993264 10.647316 43 H 6.488258 8.719938 8.630993 13.624745 9.850618 44 H 3.343063 5.069839 4.941491 9.816792 6.063066 45 H 2.571591 3.923330 3.505729 8.052968 4.429382 46 H 2.756875 4.791203 4.174174 8.554053 5.068716 47 H 2.695097 4.494717 4.395893 9.427040 5.581302 48 H 3.437675 5.711737 5.399211 10.229438 6.521065 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038301 9.086717 9.048644 7.955525 6.740552 27 C 8.739258 9.657352 9.422896 8.216251 7.123846 28 C 10.121164 11.043245 10.791141 9.566161 8.494223 29 C 10.854875 11.876028 11.752665 10.585997 9.433929 30 C 10.305442 11.423973 11.461899 10.391384 9.153687 31 C 8.942467 10.082140 10.175720 9.154152 7.887165 32 H 8.052842 8.508253 8.217681 7.430107 6.913306 33 H 9.089801 10.064344 10.129016 9.234435 8.167898 34 H 5.155294 6.041803 5.873067 4.756870 3.574019 35 H 6.798172 8.069724 8.394613 7.545769 6.169702 36 H 2.924859 4.245389 5.261169 5.279948 4.283631 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327034 9.130465 8.762335 7.500610 6.509456 42 H 11.934180 12.945738 12.796262 11.610226 10.478381 43 H 11.013357 12.183941 12.307578 11.286201 10.016489 44 H 7.009637 8.170389 8.489776 7.732891 6.498056 45 H 5.364693 6.456027 6.741560 6.029095 4.846600 46 H 6.425506 7.411190 7.280510 6.125436 4.894028 47 H 6.780655 7.934326 8.076039 7.110864 5.798601 48 H 7.825744 8.926604 8.916048 7.805483 6.523641 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533720 5.463801 6.245551 7.015976 7.070921 33 H 3.044622 3.538557 3.906586 3.883843 3.429599 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742937 4.022164 4.969705 5.021674 4.065930 36 H 7.287403 8.326648 9.605399 10.008492 9.166982 37 H 8.326596 9.166340 10.530294 11.147908 10.474758 38 H 10.060640 10.676285 12.062407 12.863790 12.365121 39 H 8.192171 8.270676 9.572470 10.686740 10.632405 40 H 5.931084 6.198573 7.549427 8.541083 8.353925 41 H 2.150776 1.082290 2.146939 3.405936 3.873854 42 H 3.907472 3.405907 2.145270 1.083292 2.165912 43 H 3.410208 3.874693 3.380792 2.166453 1.083594 44 H 2.746381 3.990338 4.917407 4.969038 4.034869 45 H 3.457243 4.471193 5.688340 6.113747 5.417498 46 H 3.347500 3.694304 4.800453 5.516757 5.290108 47 H 4.007644 4.731053 5.656808 5.990284 5.435596 48 H 2.667871 3.178207 3.938813 4.281178 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376772 0.000000 33 H 2.972133 4.165174 0.000000 34 H 4.434431 4.965684 4.924721 0.000000 35 H 2.796609 7.125238 4.720581 3.515378 0.000000 36 H 7.805716 8.861351 8.518339 5.286016 5.201890 37 H 9.093229 8.517855 9.254941 5.684320 6.805401 38 H 11.009687 9.276772 10.904662 7.065839 8.938822 39 H 9.467824 7.465465 9.520279 5.037405 8.088549 40 H 7.143682 6.519266 7.580937 2.783256 5.628338 41 H 3.371839 5.125039 4.127384 3.185704 4.516306 42 H 3.388287 7.774434 4.645855 6.937068 6.028441 43 H 2.134542 7.864225 3.942677 6.556791 4.534061 44 H 2.799575 5.165053 2.694554 3.631020 2.580164 45 H 4.099090 4.604309 3.798731 2.525938 3.094542 46 H 4.288562 7.319556 6.176977 2.624387 3.062926 47 H 4.442126 8.545724 6.759409 3.894358 2.514835 48 H 3.111805 7.776610 5.647067 3.725742 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304736 0.000000 38 H 4.709158 2.464212 0.000000 39 H 6.294361 4.960114 4.302248 0.000000 40 H 4.753635 4.298165 4.959715 2.479220 0.000000 41 H 8.257425 8.866797 10.172383 7.450307 5.536654 42 H 11.070701 12.230993 13.937840 11.671970 9.566211 43 H 9.655726 11.096962 13.091867 11.581483 9.261041 44 H 5.955901 7.009100 8.972995 8.261297 6.070356 45 H 4.829092 5.474501 7.277483 6.600862 4.538139 46 H 5.804383 6.861113 8.438406 6.353590 4.009409 47 H 5.388466 6.968931 8.867618 7.527652 5.133142 48 H 6.710679 8.105498 9.918312 8.071022 5.680820 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966343 4.506573 0.000000 45 H 4.552398 7.169164 6.066641 1.778081 0.000000 46 H 3.522792 6.479781 6.126903 4.755447 4.377551 47 H 4.896040 6.910785 6.020249 4.915509 4.848515 48 H 3.518273 5.183743 4.622187 4.442339 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 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): 0.2359050 0.0722506 0.0650730 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 3126.8941060500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.31D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.85D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2966 932. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3299 1951. Error on total polarization charges = 0.02048 SCF Done: E(RM062X) = -1795.33275671 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0032 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 0.12915026D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2966 932. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3299 1951. 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 2 was old state 8 New state 4 was old state 6 New state 5 was old state 2 New state 6 was old state 15 New state 7 was old state 4 New state 8 was old state 9 New state 9 was old state 22 New state 10 was old state 19 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 5 New state 8 was old state 9 New state 9 was old state 15 New state 10 was old state 19 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 160 NMult 150 NNew 10 Iteration 9 Dimension 170 NMult 160 NNew 10 Iteration 10 Dimension 180 NMult 170 NNew 10 Iteration 11 Dimension 186 NMult 180 NNew 6 Iteration 12 Dimension 188 NMult 186 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 -1.8230 1.0740 -1.5181 6.7812 0.7548 2 -0.0321 -0.2010 0.6557 0.4714 0.0571 3 -0.1606 0.6176 -1.0912 1.5981 0.2069 4 -0.0863 -0.1116 0.1185 0.0340 0.0044 5 -0.0573 -0.0839 0.3000 0.1003 0.0140 6 0.0473 0.0991 0.0123 0.0122 0.0017 7 0.8887 -0.4905 -0.1321 1.0478 0.1509 8 0.0760 -0.2218 1.0157 1.0866 0.1583 9 -0.6386 -0.0474 0.9056 1.2301 0.1825 10 0.1407 -0.1609 0.4641 0.2611 0.0394 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3163 -0.1862 0.2631 0.2039 0.8141 2 0.0067 0.0383 -0.1235 0.0168 0.0615 3 0.0311 -0.1255 0.2228 0.0663 0.2278 4 0.0193 0.0220 -0.0234 0.0014 0.0048 5 0.0128 0.0190 -0.0648 0.0047 0.0151 6 -0.0102 -0.0214 -0.0023 0.0006 0.0018 7 -0.1993 0.1113 0.0300 0.0530 0.1636 8 -0.0174 0.0489 -0.2318 0.0564 0.1721 9 0.1477 0.0113 -0.2096 0.0659 0.1974 10 -0.0322 0.0382 -0.1097 0.0145 0.0428 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.1984 5.0861 -3.7600 2 -2.2702 -0.4084 -0.2618 3 4.9537 1.1579 -0.2601 4 -0.9695 -0.9620 -0.7734 5 -0.4545 -0.0951 0.6421 6 0.2977 0.1838 -0.2679 7 -1.6990 -4.2017 2.1723 8 -3.7327 0.1177 0.0883 9 -2.3879 2.9700 -2.0021 10 -2.1462 -0.7767 0.5019 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0198 -4.5584 8.7840 3.5765 5.6972 0.0533 2 -0.1747 1.1165 -3.4455 0.2171 -0.0568 -1.1296 3 0.9360 -3.8890 3.3567 0.1108 0.4469 2.4704 4 -0.6848 0.2160 -1.4395 0.9521 -0.3444 0.8347 5 0.1149 0.5497 -1.9234 0.3577 0.0985 -0.6883 6 -0.0543 -0.6814 -0.3288 -0.2053 -0.1029 -0.0772 7 -0.5458 2.6565 1.3889 -2.0569 -3.4708 2.0731 8 -0.3674 1.1757 -7.2574 0.0107 -0.7052 -1.8547 9 0.0527 0.7517 -6.1791 1.7719 2.0459 -2.9451 10 -0.0689 1.0180 -1.4078 -0.6043 -0.3212 -1.6504 <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 1 138.7001 99.5518 -135.2334 34.3395 89.65 2 -15.4652 70.7259 -49.5907 1.8900 89.72 3 -223.1270 269.5706 -226.4179 -59.9914 92.16 4 -32.1492 68.3058 -115.0237 -26.2890 111.75 5 -115.9051 -55.8904 5.1610 -55.5449 154.65 6 -8.4300 -3.4992 -9.2532 -7.0608 127.19 7 -127.5392 85.2924 -167.5631 -69.9366 93.17 8 27.9446 128.1742 6.4158 54.1782 86.75 9 93.2249 5.2839 220.5523 106.3537 84.79 10 -9.6449 1.4330 -40.6277 -16.2799 93.18 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 7990.6361 -3862.7168 -4036.4655 30.4846 2 -51.6017 -58.0577 121.4186 3.9198 3 562.6673 -505.7377 -200.7112 -47.9272 4 -59.1953 -75.9288 64.8233 -23.4336 5 -18.4152 -5.6429 -136.2447 -53.4343 6 -9.9502 -12.8779 2.3265 -6.8339 7 1067.7416 -1457.4640 202.8649 -62.2858 8 200.6936 18.4674 -63.4506 51.9035 9 -1078.3407 99.5265 1282.1357 101.1072 10 213.5913 -88.3821 -164.7328 -13.1745 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5765 -0.1999 -0.3994 1.1758 0.7839 2 -0.0002 -0.0077 -0.0810 0.0889 0.0592 3 -0.0050 -0.0775 -0.2431 0.3256 0.2171 4 -0.0017 -0.0025 -0.0028 0.0069 0.0046 5 -0.0007 -0.0016 -0.0194 0.0218 0.0145 6 -0.0005 -0.0021 -0.0000 0.0026 0.0018 7 -0.1771 -0.0546 -0.0040 0.2357 0.1571 8 -0.0013 -0.0108 -0.2354 0.2476 0.1651 9 -0.0943 -0.0005 -0.1898 0.2847 0.1898 10 -0.0045 -0.0062 -0.0509 0.0616 0.0411 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5431 eV 272.90 nm f=0.7548 =0.000 113 -> 114 0.69073 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16579972 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 4.9416 eV 250.90 nm f=0.0571 =0.000 109 -> 114 0.45676 113 -> 115 0.41794 113 -> 116 -0.17606 113 -> 117 0.11582 113 -> 119 0.14126 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2832 eV 234.68 nm f=0.2069 =0.000 109 -> 114 0.21614 110 -> 124 0.13366 112 -> 115 0.18705 112 -> 116 0.37013 113 -> 115 -0.35627 113 -> 119 0.22772 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3276 eV 232.72 nm f=0.0044 =0.000 109 -> 114 -0.19965 110 -> 124 0.15941 112 -> 115 0.20548 112 -> 116 0.37932 113 -> 115 0.29965 113 -> 116 -0.12833 113 -> 119 -0.23790 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6813 eV 218.23 nm f=0.0140 =0.000 106 -> 115 -0.19055 106 -> 119 0.12168 107 -> 114 -0.16259 107 -> 115 -0.28070 107 -> 119 0.18750 113 -> 118 0.18616 113 -> 123 -0.16561 113 -> 125 0.16485 113 -> 130 -0.13262 113 -> 131 -0.10208 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7723 eV 214.79 nm f=0.0017 =0.000 106 -> 115 0.15647 106 -> 119 -0.10810 107 -> 114 0.12931 107 -> 115 0.24039 107 -> 119 -0.15531 113 -> 117 0.16161 113 -> 118 0.23631 113 -> 123 -0.20998 113 -> 125 0.19940 113 -> 130 -0.13709 113 -> 131 -0.10664 113 -> 136 0.11233 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8783 eV 210.92 nm f=0.1509 =0.000 108 -> 114 0.25385 109 -> 114 -0.29906 110 -> 114 0.16649 112 -> 114 -0.13650 113 -> 115 0.12287 113 -> 117 0.34550 113 -> 119 0.31069 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9480 eV 208.45 nm f=0.1583 =0.000 105 -> 115 0.11422 108 -> 114 0.39433 109 -> 114 0.12170 110 -> 114 0.19333 112 -> 114 -0.24317 113 -> 117 -0.30923 113 -> 119 -0.12373 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0548 eV 204.77 nm f=0.1825 =0.000 109 -> 114 0.22985 112 -> 114 -0.13353 113 -> 116 0.29889 113 -> 117 0.26320 113 -> 118 0.14108 113 -> 119 -0.23846 113 -> 120 0.18952 113 -> 121 -0.10651 113 -> 130 0.12023 113 -> 131 0.10978 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1588 eV 201.31 nm f=0.0394 =0.000 107 -> 114 0.10863 110 -> 115 0.20662 110 -> 116 0.33850 112 -> 114 0.12005 112 -> 115 -0.10676 112 -> 119 0.13200 112 -> 121 -0.20096 112 -> 123 0.11605 112 -> 124 -0.33781 113 -> 116 0.10993 113 -> 121 0.10401 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.95016 -25.27297 -25.26571 -19.63405 -14.84734 Alpha occ. eigenvalues -- -14.78605 -14.77382 -14.76695 -14.75217 -10.64543 Alpha occ. eigenvalues -- -10.64227 -10.63597 -10.63079 -10.61675 -10.60184 Alpha occ. eigenvalues -- -10.59872 -10.59856 -10.59802 -10.59514 -10.58873 Alpha occ. eigenvalues -- -10.58462 -10.58094 -10.57738 -10.57544 -10.57504 Alpha occ. eigenvalues -- -10.57012 -10.56790 -10.56764 -10.56573 -10.56515 Alpha occ. eigenvalues -- -10.53794 -8.31482 -6.23536 -6.23327 -6.23141 Alpha occ. eigenvalues -- -1.39101 -1.38552 -1.21226 -1.17287 -1.10122 Alpha occ. eigenvalues -- -1.03555 -1.02437 -0.99647 -0.99501 -0.95995 Alpha occ. eigenvalues -- -0.93622 -0.91451 -0.90866 -0.88436 -0.87288 Alpha occ. eigenvalues -- -0.86796 -0.84678 -0.83185 -0.77481 -0.75541 Alpha occ. eigenvalues -- -0.73916 -0.73623 -0.72258 -0.72154 -0.70376 Alpha occ. eigenvalues -- -0.68953 -0.67987 -0.65238 -0.64821 -0.64096 Alpha occ. eigenvalues -- -0.63317 -0.62582 -0.61395 -0.60474 -0.59122 Alpha occ. eigenvalues -- -0.58720 -0.57970 -0.57766 -0.56147 -0.55275 Alpha occ. eigenvalues -- -0.54822 -0.54066 -0.53912 -0.53072 -0.52379 Alpha occ. eigenvalues -- -0.51652 -0.51362 -0.51114 -0.50454 -0.49974 Alpha occ. eigenvalues -- -0.49436 -0.48632 -0.48295 -0.48142 -0.47546 Alpha occ. eigenvalues -- -0.46251 -0.46062 -0.45143 -0.44638 -0.44245 Alpha occ. eigenvalues -- -0.43848 -0.43227 -0.43008 -0.42269 -0.41787 Alpha occ. eigenvalues -- -0.41615 -0.41191 -0.38351 -0.36742 -0.36334 Alpha occ. eigenvalues -- -0.36262 -0.35887 -0.35122 -0.33499 -0.33106 Alpha occ. eigenvalues -- -0.32800 -0.31017 -0.28974 Alpha virt. eigenvalues -- -0.04764 -0.01508 -0.00856 -0.00704 -0.00000 Alpha virt. eigenvalues -- 0.00274 0.00398 0.00709 0.01092 0.01209 Alpha virt. eigenvalues -- 0.01359 0.01968 0.02347 0.02599 0.02635 Alpha virt. eigenvalues -- 0.02862 0.03300 0.03358 0.03874 0.04093 Alpha virt. eigenvalues -- 0.04518 0.04674 0.04983 0.05269 0.05551 Alpha virt. eigenvalues -- 0.05637 0.05712 0.05898 0.06257 0.06724 Alpha virt. eigenvalues -- 0.06980 0.07466 0.07640 0.07986 0.08127 Alpha virt. eigenvalues -- 0.08265 0.08659 0.09088 0.09305 0.09695 Alpha virt. eigenvalues -- 0.10063 0.10419 0.10611 0.10744 0.10926 Alpha virt. eigenvalues -- 0.11195 0.11517 0.11671 0.11882 0.12208 Alpha virt. eigenvalues -- 0.12440 0.12581 0.12660 0.12808 0.13105 Alpha virt. eigenvalues -- 0.13123 0.13256 0.13570 0.13725 0.13958 Alpha virt. eigenvalues -- 0.13995 0.14255 0.14289 0.14628 0.14930 Alpha virt. eigenvalues -- 0.15091 0.15192 0.15334 0.15496 0.15890 Alpha virt. eigenvalues -- 0.16099 0.16251 0.16568 0.16903 0.16947 Alpha virt. eigenvalues -- 0.16974 0.17383 0.17438 0.17782 0.18104 Alpha virt. eigenvalues -- 0.18281 0.18474 0.18625 0.18966 0.19104 Alpha virt. eigenvalues -- 0.19188 0.19485 0.19627 0.19832 0.20128 Alpha virt. eigenvalues -- 0.20432 0.20610 0.20821 0.21359 0.21446 Alpha virt. eigenvalues -- 0.21661 0.21742 0.21922 0.22387 0.22519 Alpha virt. eigenvalues -- 0.22675 0.22778 0.23270 0.23604 0.23730 Alpha virt. eigenvalues -- 0.24159 0.24248 0.24414 0.24685 0.25167 Alpha virt. eigenvalues -- 0.25340 0.25596 0.25735 0.26020 0.26333 Alpha virt. eigenvalues -- 0.26414 0.26626 0.26771 0.26940 0.27114 Alpha virt. eigenvalues -- 0.27206 0.27519 0.27920 0.28027 0.28298 Alpha virt. eigenvalues -- 0.28329 0.28467 0.28598 0.28911 0.29335 Alpha virt. eigenvalues -- 0.29543 0.29557 0.29757 0.29949 0.30220 Alpha virt. eigenvalues -- 0.30663 0.30697 0.30862 0.30913 0.31241 Alpha virt. eigenvalues -- 0.31428 0.31786 0.32250 0.32362 0.32553 Alpha virt. eigenvalues -- 0.32685 0.33354 0.33525 0.33760 0.33930 Alpha virt. eigenvalues -- 0.34542 0.34678 0.34942 0.35049 0.35413 Alpha virt. eigenvalues -- 0.35596 0.35975 0.36082 0.36613 0.36850 Alpha virt. eigenvalues -- 0.36994 0.37367 0.37672 0.38175 0.38246 Alpha virt. eigenvalues -- 0.38760 0.39272 0.39587 0.39731 0.40176 Alpha virt. eigenvalues -- 0.40485 0.40654 0.40996 0.41863 0.41992 Alpha virt. eigenvalues -- 0.42232 0.42622 0.42796 0.43305 0.43404 Alpha virt. eigenvalues -- 0.43884 0.44082 0.44209 0.44649 0.44837 Alpha virt. eigenvalues -- 0.45113 0.45454 0.46167 0.46841 0.47094 Alpha virt. eigenvalues -- 0.47216 0.47302 0.47870 0.48183 0.48669 Alpha virt. eigenvalues -- 0.48731 0.49260 0.49504 0.49641 0.49995 Alpha virt. eigenvalues -- 0.50327 0.50426 0.51115 0.51342 0.51695 Alpha virt. eigenvalues -- 0.51944 0.52087 0.52510 0.52639 0.53415 Alpha virt. eigenvalues -- 0.53473 0.54011 0.54116 0.54586 0.55084 Alpha virt. eigenvalues -- 0.55541 0.55975 0.56267 0.56605 0.56950 Alpha virt. eigenvalues -- 0.57665 0.57685 0.58425 0.58512 0.58770 Alpha virt. eigenvalues -- 0.58998 0.59418 0.60236 0.60454 0.60741 Alpha virt. eigenvalues -- 0.61204 0.61633 0.61967 0.62081 0.62235 Alpha virt. eigenvalues -- 0.62720 0.63253 0.63348 0.63924 0.64189 Alpha virt. eigenvalues -- 0.64549 0.64877 0.65110 0.65878 0.65952 Alpha virt. eigenvalues -- 0.66035 0.66476 0.66617 0.67245 0.67421 Alpha virt. eigenvalues -- 0.67910 0.68237 0.68378 0.68740 0.69236 Alpha virt. eigenvalues -- 0.69380 0.69608 0.70048 0.70345 0.70451 Alpha virt. eigenvalues -- 0.70779 0.70954 0.71762 0.71798 0.72310 Alpha virt. eigenvalues -- 0.72605 0.73032 0.73505 0.73683 0.74338 Alpha virt. eigenvalues -- 0.74385 0.75159 0.75526 0.75676 0.75984 Alpha virt. eigenvalues -- 0.76155 0.76553 0.76674 0.76996 0.77095 Alpha virt. eigenvalues -- 0.77476 0.77812 0.78343 0.78619 0.78739 Alpha virt. eigenvalues -- 0.78843 0.79225 0.79881 0.79986 0.80263 Alpha virt. eigenvalues -- 0.80553 0.81080 0.81369 0.82037 0.82119 Alpha virt. eigenvalues -- 0.82445 0.82773 0.83141 0.83440 0.83643 Alpha virt. eigenvalues -- 0.83965 0.84432 0.84647 0.84962 0.85474 Alpha virt. eigenvalues -- 0.85666 0.85960 0.86473 0.86559 0.86825 Alpha virt. eigenvalues -- 0.87465 0.87751 0.88279 0.88349 0.88903 Alpha virt. eigenvalues -- 0.89445 0.89906 0.89959 0.90443 0.90814 Alpha virt. eigenvalues -- 0.90835 0.91461 0.91630 0.91936 0.92066 Alpha virt. eigenvalues -- 0.92465 0.92586 0.92786 0.93038 0.93713 Alpha virt. eigenvalues -- 0.93916 0.94185 0.94714 0.94982 0.95617 Alpha virt. eigenvalues -- 0.95725 0.95945 0.96447 0.96874 0.97125 Alpha virt. eigenvalues -- 0.97439 0.98043 0.98170 0.98426 0.98892 Alpha virt. eigenvalues -- 0.99412 0.99787 1.00206 1.00367 1.00544 Alpha virt. eigenvalues -- 1.01075 1.01157 1.01894 1.02249 1.02490 Alpha virt. eigenvalues -- 1.02883 1.03237 1.03550 1.03871 1.04441 Alpha virt. eigenvalues -- 1.04845 1.05371 1.05657 1.05910 1.06172 Alpha virt. eigenvalues -- 1.07182 1.07679 1.07834 1.08232 1.08652 Alpha virt. eigenvalues -- 1.08972 1.09565 1.09765 1.10078 1.10741 Alpha virt. eigenvalues -- 1.11730 1.12177 1.12741 1.13004 1.13404 Alpha virt. eigenvalues -- 1.13913 1.14233 1.14545 1.15030 1.15324 Alpha virt. eigenvalues -- 1.15840 1.16834 1.17682 1.18372 1.18776 Alpha virt. eigenvalues -- 1.19269 1.19611 1.20108 1.20470 1.21200 Alpha virt. eigenvalues -- 1.21277 1.21782 1.22312 1.22710 1.23255 Alpha virt. eigenvalues -- 1.24057 1.24426 1.24594 1.25061 1.25575 Alpha virt. eigenvalues -- 1.26101 1.26790 1.27302 1.27957 1.28090 Alpha virt. eigenvalues -- 1.28950 1.29359 1.30116 1.30320 1.31258 Alpha virt. eigenvalues -- 1.31895 1.32383 1.32858 1.33602 1.34010 Alpha virt. eigenvalues -- 1.34527 1.35290 1.36556 1.36598 1.36993 Alpha virt. eigenvalues -- 1.37420 1.38281 1.38465 1.38909 1.39470 Alpha virt. eigenvalues -- 1.40066 1.41430 1.42135 1.42470 1.42722 Alpha virt. eigenvalues -- 1.43049 1.44068 1.44274 1.45079 1.45333 Alpha virt. eigenvalues -- 1.45511 1.46783 1.47121 1.47328 1.47480 Alpha virt. eigenvalues -- 1.48728 1.48927 1.49390 1.50271 1.50353 Alpha virt. eigenvalues -- 1.50811 1.51789 1.52090 1.52463 1.52519 Alpha virt. eigenvalues -- 1.53510 1.54539 1.54733 1.54984 1.55944 Alpha virt. eigenvalues -- 1.56525 1.56825 1.58031 1.58970 1.59576 Alpha virt. eigenvalues -- 1.60157 1.60391 1.61124 1.61233 1.63000 Alpha virt. eigenvalues -- 1.63352 1.64084 1.65079 1.66060 1.66819 Alpha virt. eigenvalues -- 1.67532 1.68104 1.69771 1.70248 1.70353 Alpha virt. eigenvalues -- 1.70958 1.71698 1.72315 1.73347 1.74470 Alpha virt. eigenvalues -- 1.74669 1.75517 1.75820 1.76490 1.76869 Alpha virt. eigenvalues -- 1.78219 1.79278 1.80171 1.80478 1.81616 Alpha virt. eigenvalues -- 1.82005 1.82320 1.82889 1.83971 1.84548 Alpha virt. eigenvalues -- 1.85831 1.86662 1.87305 1.88819 1.89630 Alpha virt. eigenvalues -- 1.90103 1.90670 1.91446 1.91531 1.92870 Alpha virt. eigenvalues -- 1.93228 1.94000 1.95431 1.96564 1.98177 Alpha virt. eigenvalues -- 1.99521 1.99784 2.00856 2.01923 2.02499 Alpha virt. eigenvalues -- 2.02634 2.03741 2.04281 2.04685 2.06732 Alpha virt. eigenvalues -- 2.06953 2.07271 2.07971 2.08476 2.09598 Alpha virt. eigenvalues -- 2.10926 2.11383 2.12642 2.13306 2.13758 Alpha virt. eigenvalues -- 2.14118 2.15276 2.17427 2.18089 2.18235 Alpha virt. eigenvalues -- 2.19196 2.19423 2.20571 2.21201 2.23429 Alpha virt. eigenvalues -- 2.23877 2.25754 2.26869 2.27406 2.29127 Alpha virt. eigenvalues -- 2.29530 2.31804 2.32060 2.32511 2.34143 Alpha virt. eigenvalues -- 2.34845 2.35786 2.37431 2.38171 2.39303 Alpha virt. eigenvalues -- 2.40103 2.41050 2.42636 2.42973 2.43484 Alpha virt. eigenvalues -- 2.44990 2.46848 2.47276 2.47500 2.48804 Alpha virt. eigenvalues -- 2.48940 2.50610 2.52657 2.53211 2.54367 Alpha virt. eigenvalues -- 2.54431 2.56054 2.56629 2.57528 2.58088 Alpha virt. eigenvalues -- 2.58779 2.60296 2.61285 2.62385 2.63080 Alpha virt. eigenvalues -- 2.65732 2.66534 2.67239 2.69263 2.70326 Alpha virt. eigenvalues -- 2.70520 2.71768 2.72393 2.75354 2.76335 Alpha virt. eigenvalues -- 2.79529 2.80703 2.83314 2.84553 2.86871 Alpha virt. eigenvalues -- 2.88403 2.89119 2.90318 2.90892 2.92783 Alpha virt. eigenvalues -- 2.93340 2.93856 2.94142 2.94945 2.95322 Alpha virt. eigenvalues -- 2.95622 2.96398 2.97782 2.98200 2.99560 Alpha virt. eigenvalues -- 2.99826 3.00033 3.00622 3.01898 3.02464 Alpha virt. eigenvalues -- 3.04335 3.05653 3.05758 3.07020 3.07377 Alpha virt. eigenvalues -- 3.08941 3.09913 3.11021 3.11773 3.12444 Alpha virt. eigenvalues -- 3.13397 3.14038 3.15393 3.15570 3.16508 Alpha virt. eigenvalues -- 3.17320 3.17912 3.19021 3.19728 3.20416 Alpha virt. eigenvalues -- 3.21261 3.23304 3.23597 3.24355 3.24677 Alpha virt. eigenvalues -- 3.25632 3.26748 3.28073 3.28577 3.29078 Alpha virt. eigenvalues -- 3.30567 3.30855 3.31349 3.32697 3.33485 Alpha virt. eigenvalues -- 3.34569 3.34809 3.35147 3.36254 3.36891 Alpha virt. eigenvalues -- 3.37446 3.38081 3.39420 3.39888 3.40564 Alpha virt. eigenvalues -- 3.40764 3.41521 3.41652 3.41951 3.42379 Alpha virt. eigenvalues -- 3.43144 3.43928 3.45331 3.45522 3.46469 Alpha virt. eigenvalues -- 3.46556 3.46919 3.47593 3.48350 3.49157 Alpha virt. eigenvalues -- 3.49540 3.50027 3.50525 3.51216 3.51727 Alpha virt. eigenvalues -- 3.51879 3.53158 3.53621 3.54825 3.55116 Alpha virt. eigenvalues -- 3.55714 3.56296 3.56754 3.57537 3.58664 Alpha virt. eigenvalues -- 3.59149 3.59521 3.59980 3.60319 3.60820 Alpha virt. eigenvalues -- 3.61013 3.61594 3.61970 3.62626 3.63339 Alpha virt. eigenvalues -- 3.63706 3.63844 3.64336 3.65109 3.65489 Alpha virt. eigenvalues -- 3.66149 3.66690 3.67313 3.68295 3.68616 Alpha virt. eigenvalues -- 3.69205 3.69712 3.70355 3.70773 3.71774 Alpha virt. eigenvalues -- 3.72481 3.72841 3.72985 3.73577 3.74301 Alpha virt. eigenvalues -- 3.74568 3.75987 3.76574 3.77402 3.77943 Alpha virt. eigenvalues -- 3.78601 3.78796 3.80546 3.81347 3.82049 Alpha virt. eigenvalues -- 3.82599 3.83757 3.85042 3.85915 3.86676 Alpha virt. eigenvalues -- 3.87005 3.88252 3.88715 3.89389 3.89739 Alpha virt. eigenvalues -- 3.90777 3.91114 3.92454 3.93063 3.94194 Alpha virt. eigenvalues -- 3.94365 3.96421 3.97618 3.98831 4.00298 Alpha virt. eigenvalues -- 4.01591 4.03012 4.03626 4.04240 4.05761 Alpha virt. eigenvalues -- 4.06796 4.07012 4.07547 4.08180 4.08595 Alpha virt. eigenvalues -- 4.09466 4.10082 4.12069 4.13667 4.14042 Alpha virt. eigenvalues -- 4.14162 4.14815 4.15605 4.17158 4.18117 Alpha virt. eigenvalues -- 4.18322 4.20923 4.21215 4.22419 4.23100 Alpha virt. eigenvalues -- 4.25625 4.26733 4.32681 4.34015 4.34975 Alpha virt. eigenvalues -- 4.36327 4.39879 4.43254 4.43945 4.50964 Alpha virt. eigenvalues -- 4.52884 4.53198 4.56163 4.56989 4.59731 Alpha virt. eigenvalues -- 4.67667 4.68728 4.71260 4.79847 4.80191 Alpha virt. eigenvalues -- 4.81129 4.81848 4.81977 4.88680 4.89878 Alpha virt. eigenvalues -- 4.90506 4.94881 4.97929 5.00683 5.03651 Alpha virt. eigenvalues -- 5.03974 5.06082 5.09042 5.09262 5.09571 Alpha virt. eigenvalues -- 5.10957 5.12885 5.14333 5.15974 5.16379 Alpha virt. eigenvalues -- 5.20209 5.21514 5.24641 5.27757 5.28749 Alpha virt. eigenvalues -- 5.32328 5.33932 5.37698 5.43977 5.45502 Alpha virt. eigenvalues -- 5.49276 5.52840 5.60408 5.62348 5.70846 Alpha virt. eigenvalues -- 5.78366 5.78874 5.94108 6.04544 6.50747 Alpha virt. eigenvalues -- 6.58719 6.65405 6.77130 6.91405 6.98453 Alpha virt. eigenvalues -- 6.99091 7.11212 7.15957 7.26252 7.48690 Alpha virt. eigenvalues -- 8.15348 8.16308 8.16788 8.19820 8.20223 Alpha virt. eigenvalues -- 8.24482 8.24713 8.25390 8.27534 8.28602 Alpha virt. eigenvalues -- 8.29753 8.30494 8.30627 8.32223 8.32690 Alpha virt. eigenvalues -- 8.35376 8.37810 8.38455 8.39717 8.40121 Alpha virt. eigenvalues -- 8.40576 8.41261 8.43119 8.43955 8.44543 Alpha virt. eigenvalues -- 8.45711 8.46426 8.47953 8.48809 8.50613 Alpha virt. eigenvalues -- 8.54788 8.55053 8.56453 8.57986 8.61079 Alpha virt. eigenvalues -- 8.62508 8.63796 8.64213 8.66024 8.67653 Alpha virt. eigenvalues -- 8.68872 8.69442 8.71017 8.72723 8.72983 Alpha virt. eigenvalues -- 8.75728 8.78061 8.79788 8.82045 8.84514 Alpha virt. eigenvalues -- 8.88489 8.90994 9.10158 9.16920 9.20792 Alpha virt. eigenvalues -- 9.22903 9.26529 9.29413 9.50938 9.58528 Alpha virt. eigenvalues -- 9.75238 9.79840 17.54181 17.93503 18.04431 Alpha virt. eigenvalues -- 23.79385 23.82751 23.94597 23.99856 24.06493 Alpha virt. eigenvalues -- 24.08760 24.10360 24.10947 24.11910 24.14026 Alpha virt. eigenvalues -- 24.15093 24.15471 24.16864 24.18780 24.22079 Alpha virt. eigenvalues -- 24.24172 24.25834 24.26827 24.27927 24.32201 Alpha virt. eigenvalues -- 24.33132 24.36823 35.70895 35.72259 35.82405 Alpha virt. eigenvalues -- 35.84371 35.96201 50.29167 67.00879 67.05057 Alpha virt. eigenvalues -- 189.68967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.294475 -0.005702 0.000005 0.018465 -0.013263 -0.005684 2 F -0.005702 9.227281 0.000174 -0.003875 -0.002193 -0.002067 3 F 0.000005 0.000174 9.311223 0.002677 0.000583 0.000140 4 O 0.018465 -0.003875 0.002677 8.255760 0.053121 -0.055201 5 N -0.013263 -0.002193 0.000583 0.053121 6.692500 -0.128521 6 N -0.005684 -0.002067 0.000140 -0.055201 -0.128521 7.335435 7 N 0.000421 -0.000414 0.001171 -0.004595 0.028473 -0.016070 8 N -0.290454 -0.000309 -0.000019 0.026536 -0.002845 0.001383 9 N 0.000045 -0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.003688 -0.002252 0.001235 0.013561 -0.026011 0.268731 11 C -0.012457 -0.006269 -0.013881 -0.027306 0.227551 -0.235385 12 C 0.240691 -0.051575 0.000763 -0.015756 -0.381570 -0.235923 13 C -0.048509 -0.096618 -0.028076 0.268157 -0.149866 0.058505 14 C 0.222086 -0.020805 0.004813 -0.081158 0.016468 -0.073180 15 C -0.174136 -0.028860 -0.003177 0.079498 -0.010221 0.005931 16 C -0.797454 0.025238 0.000210 0.010931 0.010394 -0.033794 17 C -2.634007 -0.002901 -0.000002 -0.051930 0.012752 0.015884 18 C 2.114470 0.005242 0.000006 -0.006768 0.010276 -0.018034 19 C -0.013145 -0.000000 -0.000000 -0.000251 -0.000177 0.000153 20 C 0.275686 -0.000088 -0.000001 0.001141 -0.002332 0.002954 21 C -0.206814 -0.000053 -0.000000 -0.000958 -0.000291 0.002481 22 C -0.020935 -0.000003 -0.000000 0.001508 -0.000865 0.000879 23 C -0.029778 -0.000001 0.000000 0.000193 -0.000814 0.000381 24 C -0.042199 0.000003 0.000001 -0.003345 0.001393 -0.001412 25 C 0.285087 0.000154 -0.000001 0.025802 -0.002155 -0.008230 26 C -0.093825 -0.007569 -0.065092 -0.083321 0.026802 0.191375 27 C 0.023335 0.013330 -0.038198 -0.095015 0.136136 0.081442 28 C 0.018317 -0.006404 0.297642 0.044989 0.038917 -0.014524 29 C -0.006383 0.068088 -0.196949 0.030476 0.019920 0.016878 30 C -0.026150 -0.005211 0.035340 -0.003530 0.037190 -0.017610 31 C -0.103774 0.162990 0.011628 -0.034367 0.093415 0.010945 32 H 0.000254 -0.000050 -0.000038 0.000818 0.023536 -0.055585 33 H -0.000022 0.002514 -0.001891 -0.003526 -0.079825 0.001835 34 H 0.013872 -0.001593 0.000494 0.035153 -0.076771 0.102231 35 H -0.159561 0.015707 0.000102 -0.013429 -0.004948 -0.008523 36 H -0.199474 -0.000046 -0.000000 -0.000078 -0.000789 0.000625 37 H 0.010956 0.000003 0.000000 -0.000280 0.000306 -0.000237 38 H 0.000609 -0.000000 -0.000000 0.000024 0.000001 0.000016 39 H 0.000082 0.000000 0.000000 -0.000278 -0.000057 0.000327 40 H 0.003575 0.000052 -0.000011 0.005898 0.003734 -0.006431 41 H -0.001411 -0.001161 -0.021483 -0.003747 0.006230 -0.010878 42 H 0.000015 -0.001280 -0.011521 -0.000271 0.000051 -0.000154 43 H 0.000857 -0.018380 -0.000935 0.000027 -0.001001 0.000114 44 H -0.002041 -0.000540 -0.000054 0.009819 0.019629 -0.009155 45 H -0.059330 -0.002266 0.000032 -0.021427 -0.065537 0.020553 46 H -0.001688 -0.001754 0.000585 -0.019624 -0.003339 0.002117 47 H 0.010398 0.000220 -0.000174 -0.001382 -0.000552 0.000130 48 H -0.000594 0.002592 -0.001397 0.008734 0.001419 -0.001062 7 8 9 10 11 12 1 S 0.000421 -0.290454 0.000045 0.003688 -0.012457 0.240691 2 F -0.000414 -0.000309 -0.000000 -0.002252 -0.006269 -0.051575 3 F 0.001171 -0.000019 0.000000 0.001235 -0.013881 0.000763 4 O -0.004595 0.026536 0.000000 0.013561 -0.027306 -0.015756 5 N 0.028473 -0.002845 0.000000 -0.026011 0.227551 -0.381570 6 N -0.016070 0.001383 -0.000000 0.268731 -0.235385 -0.235923 7 N 6.898631 -0.000108 0.000000 0.283153 0.177281 0.067148 8 N -0.000108 7.027415 0.000023 0.001732 0.005577 0.160183 9 N 0.000000 0.000023 6.989328 0.000000 0.000000 -0.000001 10 C 0.283153 0.001732 0.000000 5.274093 -0.314476 -0.035965 11 C 0.177281 0.005577 0.000000 -0.314476 6.616282 -1.172304 12 C 0.067148 0.160183 -0.000001 -0.035965 -1.172304 14.330813 13 C -0.000067 0.093139 -0.000011 -0.051449 0.323501 -2.359286 14 C 0.007273 -0.358160 0.000019 -0.020500 -0.056095 0.775858 15 C 0.001257 0.140864 -0.000000 0.002294 -0.010778 -0.316070 16 C 0.002950 0.441561 -0.000123 -0.013756 0.016506 0.330996 17 C -0.000484 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-0.000134 -0.001584 0.000070 34 H -0.000906 0.000129 0.000993 -0.033439 -0.032626 -0.000253 35 H -0.000299 -0.000002 0.000002 -0.003043 -0.000818 -0.000361 36 H -0.039056 0.002389 -0.000190 -0.000292 0.000090 0.000001 37 H 0.588218 -0.008341 0.001138 -0.003332 0.000008 -0.000000 38 H -0.008341 0.519387 -0.001621 0.001593 -0.000002 0.000000 39 H 0.001138 -0.001621 0.517210 -0.010167 -0.000015 -0.000000 40 H -0.003332 0.001593 -0.010167 0.607974 0.001411 0.000006 41 H 0.000008 -0.000002 -0.000015 0.001411 0.552313 0.002597 42 H -0.000000 0.000000 -0.000000 0.000006 0.002597 0.529691 43 H 0.000000 -0.000000 -0.000000 0.000003 -0.000044 0.013637 44 H 0.000340 -0.000017 0.000014 0.000581 0.000087 -0.000408 45 H 0.000586 -0.000162 -0.000183 -0.002542 -0.004368 -0.000184 46 H 0.000448 -0.000048 0.000298 -0.007474 -0.001119 -0.000096 47 H -0.000518 0.000045 -0.000051 0.001859 -0.000096 0.000133 48 H 0.000028 -0.000001 -0.000011 0.000461 -0.002069 -0.000558 43 44 45 46 47 48 1 S 0.000857 -0.002041 -0.059330 -0.001688 0.010398 -0.000594 2 F -0.018380 -0.000540 -0.002266 -0.001754 0.000220 0.002592 3 F -0.000935 -0.000054 0.000032 0.000585 -0.000174 -0.001397 4 O 0.000027 0.009819 -0.021427 -0.019624 -0.001382 0.008734 5 N -0.001001 0.019629 -0.065537 -0.003339 -0.000552 0.001419 6 N 0.000114 -0.009155 0.020553 0.002117 0.000130 -0.001062 7 N 0.000020 -0.006345 0.005152 -0.000058 0.000072 0.000263 8 N -0.000140 0.010301 -0.026161 -0.007922 0.002866 0.006554 9 N 0.000000 -0.000000 -0.000004 0.000001 0.000000 -0.000000 10 C -0.000285 -0.001060 -0.025110 -0.001574 0.000303 0.001261 11 C 0.001873 0.048678 0.008170 0.004996 -0.001045 -0.008504 12 C -0.001209 0.316449 0.213990 -0.015010 -0.036216 0.019530 13 C 0.010672 -0.137984 0.038020 -0.034545 -0.025013 0.031093 14 C -0.004115 0.026549 0.015447 0.032168 -0.085693 -0.159563 15 C 0.003180 -0.000218 -0.065137 0.289587 0.546379 0.473528 16 C -0.002567 0.010685 0.081731 0.012860 -0.002560 -0.072790 17 C -0.000104 -0.007084 0.024592 -0.014524 0.004941 -0.006326 18 C -0.000333 -0.007597 -0.034625 -0.002714 -0.016254 -0.000149 19 C 0.000000 0.000090 0.001172 0.000123 -0.000097 0.000011 20 C -0.000014 -0.002742 0.008855 -0.002188 -0.000983 0.002781 21 C -0.000009 -0.002124 -0.002628 0.002641 -0.001818 0.000313 22 C -0.000000 -0.000501 -0.001708 0.000703 -0.000133 0.000106 23 C 0.000000 0.000115 0.004933 0.001183 -0.000701 -0.000014 24 C 0.000003 0.001570 0.002671 0.000106 0.000268 -0.001327 25 C 0.000016 0.004064 -0.007848 0.009534 -0.001598 -0.002152 26 C 0.038441 -0.045029 -0.005979 0.029595 0.012570 0.019336 27 C -0.003294 0.006715 0.012124 0.024558 -0.005321 0.013103 28 C -0.012204 -0.002918 0.006433 0.001202 -0.007562 -0.014569 29 C -0.043889 0.005981 -0.000306 -0.002380 0.002255 0.012956 30 C 0.286270 0.070747 -0.024781 -0.002202 0.004960 0.016410 31 C -0.012111 0.049158 -0.043242 -0.014034 0.012217 0.052715 32 H -0.000054 0.001993 -0.004189 -0.000155 0.000014 0.000055 33 H -0.000284 -0.030395 0.018923 0.000464 -0.000340 -0.001119 34 H -0.000016 -0.006334 0.034807 0.009781 0.002636 -0.000654 35 H -0.005119 -0.031672 0.037137 0.017564 -0.036761 -0.029100 36 H -0.000005 -0.000868 -0.002585 -0.000776 0.001585 -0.000441 37 H 0.000000 0.000340 0.000586 0.000448 -0.000518 0.000028 38 H -0.000000 -0.000017 -0.000162 -0.000048 0.000045 -0.000001 39 H -0.000000 0.000014 -0.000183 0.000298 -0.000051 -0.000011 40 H 0.000003 0.000581 -0.002542 -0.007474 0.001859 0.000461 41 H -0.000044 0.000087 -0.004368 -0.001119 -0.000096 -0.002069 42 H 0.013637 -0.000408 -0.000184 -0.000096 0.000133 -0.000558 43 H 0.545082 -0.001915 0.000392 0.000323 0.000127 -0.001379 44 H -0.001915 0.616430 -0.128028 -0.003114 0.001609 0.002534 45 H 0.000392 -0.128028 0.695694 0.007415 -0.006225 -0.004604 46 H 0.000323 -0.003114 0.007415 0.547667 -0.035561 -0.050676 47 H 0.000127 0.001609 -0.006225 -0.035561 0.469858 -0.000289 48 H -0.001379 0.002534 -0.004604 -0.050676 -0.000289 0.518976 Mulliken charges: 1 1 S -0.588596 2 F -0.253349 3 F -0.285922 4 O -0.361874 5 N 0.493145 6 N -0.183787 7 N -0.389793 8 N 0.057493 9 N -0.316172 10 C 0.178468 11 C 0.038517 12 C -0.848933 13 C -0.445549 14 C -0.294891 15 C -0.840376 16 C 0.937912 17 C 0.438040 18 C -0.396513 19 C -0.690460 20 C 0.614036 21 C -0.223113 22 C -0.307897 23 C 0.829983 24 C -0.496874 25 C 0.019893 26 C 0.212336 27 C -0.199537 28 C -0.015764 29 C -0.128685 30 C -0.236027 31 C 0.275925 32 H 0.111884 33 H 0.107257 34 H 0.421841 35 H 0.265846 36 H 0.153817 37 H 0.140380 38 H 0.188579 39 H 0.205513 40 H 0.101825 41 H 0.187067 42 H 0.198908 43 H 0.208366 44 H 0.224007 45 H 0.300331 46 H 0.226656 47 H 0.191499 48 H 0.174590 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.588596 2 F -0.253349 3 F -0.285922 4 O 0.059967 5 N 0.493145 6 N -0.183787 7 N -0.389793 8 N 0.057493 9 N -0.316172 10 C 0.290352 11 C 0.145774 12 C -0.324595 13 C -0.445549 14 C -0.029045 15 C -0.247632 16 C 0.937912 17 C 0.591857 18 C -0.396513 19 C -0.690460 20 C 0.614036 21 C -0.082734 22 C -0.119318 23 C 0.829983 24 C -0.291361 25 C 0.121718 26 C 0.212336 27 C -0.012470 28 C -0.015764 29 C 0.070223 30 C -0.027661 31 C 0.275925 Electronic spatial extent (au): = 99957.0111 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.0321 Y= 0.8936 Z= -3.0349 Tot= 12.4411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.2281 YY= -195.1470 ZZ= -236.6340 XY= -99.0603 XZ= -88.9523 YZ= -3.8328 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4416 YY= 16.5227 ZZ= -24.9643 XY= -99.0603 XZ= -88.9523 YZ= -3.8328 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -305.3058 YYY= -5125.4280 ZZZ= -3981.7911 XYY= -1025.8841 XXY= -1697.5539 XXZ= -1216.6560 XZZ= -997.5710 YZZ= -1562.7769 YYZ= -1185.2122 XYZ= -556.4790 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4106.9141 YYYY= -94335.5807 ZZZZ= -60257.0101 XXXY= -2254.7788 XXXZ= -2817.4898 YYYX= -11964.4734 YYYZ= -27092.0128 ZZZX= -12458.4734 ZZZY= -24123.6496 XXYY= -16336.4818 XXZZ= -10954.8332 YYZZ= -21747.9695 XXYZ= -8441.4815 YYXZ= -4911.7001 ZZXY= -5425.3909 N-N= 3.126894106050D+03 E-N=-1.046052767516D+04 KE= 1.789523614113D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\24-Feb-2024\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,0,-2.963 091,7.94728,6.66478\F,0,-2.01166,10.803102,2.889798\F,0,2.350222,9.529 759,-0.057555\O,0,1.10702,8.41065,4.441988\N,0,1.134261,11.170511,5.05 7577\N,0,2.182642,10.901171,5.861178\N,0,2.702101,12.555174,4.412912\N ,0,-0.48304,7.355957,6.490643\N,0,3.712679,4.22526,12.039539\C,0,3.095 577,11.755637,5.439651\C,0,1.462579,12.152686,4.199096\C,0,-0.08672,10 .392874,5.137876\C,0,-0.045011,9.172776,4.182601\C,0,-1.330239,8.30788 9,4.366042\C,0,-1.303543,7.079314,3.446879\C,0,-1.463224,7.860759,5.79 8669\C,0,-2.194737,7.255814,8.035721\C,0,-0.876004,7.013128,7.769627\C ,0,2.938093,4.698517,11.320629\C,0,0.107481,6.424508,8.696821\C,0,-0.1 43011,6.372108,10.074293\C,0,0.779587,5.803974,10.938436\C,0,1.975786, 5.285946,10.427755\C,0,2.242447,5.340408,9.055425\C,0,1.310217,5.90763 ,8.199329\C,0,0.060974,9.664508,2.744029\C,0,1.175173,9.3533,1.965686\ C,0,1.265664,9.842698,0.671708\C,0,0.286412,10.641222,0.103407\C,0,-0. 830064,10.957739,0.87092\C,0,-0.920384,10.467542,2.162857\H,0,4.075933 ,11.80833,5.891439\H,0,0.775107,12.536831,3.457819\H,0,0.974034,7.9754 71,5.303707\H,0,-2.195516,8.92816,4.11871\H,0,-2.751264,7.051247,8.938 254\H,0,-1.057128,6.792653,10.479305\H,0,0.584372,5.766538,12.00407\H, 0,3.171473,4.937687,8.668016\H,0,1.505882,5.947312,7.134069\H,0,1.9655 36,8.736527,2.373446\H,0,0.399745,11.002914,-0.911411\H,0,-1.629378,11 .578547,0.48379\H,0,-0.934938,11.03816,4.903624\H,0,-0.171345,10.05281 3,6.171532\H,0,-0.415584,6.478924,3.65546\H,0,-2.191384,6.46509,3.6111 05\H,0,-1.283091,7.38596,2.398709\\Version=ES64L-G16RevA.03\HF=-1795.3 327567\RMSD=4.776e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 2 days 7 hours 15 minutes 48.0 seconds. Elapsed time: 0 days 13 hours 50 minutes 14.9 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 24 22:49:00 2024.