Entering Gaussian System, Link 0=g09 Input=isavuconazole_2113413_M062X_methanol_UV.com Output=isavuconazole_2113413_M062X_methanol_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-29732.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 29734. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 8-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_M062X_methanol_UV.chk ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=met hanol) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=3,74=-55/1,2,8,3; 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; -------------------------------------- isavuconazole_2113413_M06L_methanol_UV -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.64517 5.30163 7.29614 F -1.11192 7.92232 3.84234 F 3.88879 9.62016 3.88289 O 3.11471 5.62469 4.90361 H 3.25701 5.38765 3.96556 N 5.25703 7.45638 0.95043 N 4.35 6.05262 2.45823 N 4.95146 7.08814 3.08231 N 2.054 7.54275 8.47928 N -0.3902 9.41281 15.44707 C 4.5565 6.31941 1.1812 C 5.48375 7.91426 2.16995 C 4.93933 7.17355 4.53469 C 3.53943 6.92715 5.06316 C 2.41941 8.00565 4.92713 C 1.06341 7.50981 4.59478 C 0.11712 8.36084 4.15474 C 0.34588 9.79214 4.25677 C 1.63359 10.18029 4.20282 C 2.65903 9.3447 4.36507 C 3.07501 7.57803 6.29646 C 2.29551 6.9181 7.36455 C 1.00768 5.52314 8.87173 C 1.32322 6.76521 9.35101 C 0.95317 7.31833 10.66759 C 0.29846 6.5351 11.62773 C -0.05029 7.06891 12.85793 C 0.25811 8.40437 13.14448 C 0.9153 9.19647 12.1969 C 1.25837 8.65194 10.96842 C -0.10103 8.96292 14.41993 H 4.18876 5.67194 0.39844 H 6.01128 8.81825 2.43776 H 0.83415 6.459 4.72174 H -0.48532 10.4282 4.55601 H 3.7023 8.37193 6.68959 H 0.44305 4.73474 9.34743 H 0.06132 5.49739 11.42028 H -0.55646 6.45933 13.59779 H 1.15189 10.22954 12.42566 H 1.76682 9.25596 10.22658 H 5.32577 8.14857 4.8204 H 5.58445 6.3917 4.94442 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645174 5.301630 7.296138 2 9 0 -1.111921 7.922317 3.842342 3 9 0 3.888793 9.620156 3.882894 4 8 0 3.114706 5.624689 4.903609 5 1 0 3.257009 5.387651 3.965564 6 7 0 5.257031 7.456375 0.950434 7 7 0 4.350004 6.052624 2.458229 8 7 0 4.951463 7.088143 3.082311 9 7 0 2.054003 7.542745 8.479278 10 7 0 -0.390197 9.412809 15.447073 11 6 0 4.556500 6.319406 1.181197 12 6 0 5.483754 7.914257 2.169953 13 6 0 4.939326 7.173552 4.534685 14 6 0 3.539425 6.927148 5.063155 15 6 0 2.419406 8.005650 4.927134 16 6 0 1.063410 7.509805 4.594776 17 6 0 0.117124 8.360841 4.154742 18 6 0 0.345882 9.792143 4.256767 19 6 0 1.633589 10.180286 4.202825 20 6 0 2.659027 9.344703 4.365066 21 6 0 3.075013 7.578030 6.296458 22 6 0 2.295505 6.918100 7.364549 23 6 0 1.007677 5.523138 8.871734 24 6 0 1.323215 6.765209 9.351007 25 6 0 0.953174 7.318333 10.667594 26 6 0 0.298460 6.535098 11.627726 27 6 0 -0.050288 7.068913 12.857929 28 6 0 0.258107 8.404368 13.144483 29 6 0 0.915296 9.196471 12.196899 30 6 0 1.258370 8.651940 10.968423 31 6 0 -0.101033 8.962922 14.419934 32 1 0 4.188756 5.671943 0.398435 33 1 0 6.011277 8.818248 2.437756 34 1 0 0.834154 6.458999 4.721743 35 1 0 -0.485320 10.428196 4.556010 36 1 0 3.702295 8.371929 6.689591 37 1 0 0.443051 4.734740 9.347428 38 1 0 0.061321 5.497390 11.420279 39 1 0 -0.556460 6.459330 13.597793 40 1 0 1.151887 10.229543 12.425664 41 1 0 1.766823 9.255961 10.226577 42 1 0 5.325770 8.148574 4.820401 43 1 0 5.584445 6.391695 4.944416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.137926 0.000000 3 F 5.944218 5.281235 0.000000 4 O 2.826320 4.926435 4.195811 0.000000 5 H 3.701099 5.052451 4.280197 0.977939 0.000000 6 N 7.612910 7.010263 3.892730 4.855123 4.167819 7 N 5.593341 5.936678 3.869066 2.772900 1.977090 8 N 5.646195 6.167505 2.860296 2.971952 2.557926 9 N 2.567013 5.627462 5.367386 4.193976 5.144440 10 N 9.353196 11.722296 12.332193 11.738775 12.701538 11 C 6.848663 6.463901 4.317401 4.051883 3.210848 12 C 6.916523 6.804401 2.896232 4.281050 3.816589 13 C 4.688406 6.136577 2.741226 2.421636 2.518637 14 C 3.349136 4.910781 2.960974 1.379217 1.911679 15 C 3.677409 3.695130 2.419951 2.480518 2.912064 16 C 3.537208 2.338458 3.597658 2.803008 3.116299 17 C 4.643498 1.341808 3.985632 4.127085 4.328340 18 C 5.575898 2.406904 3.566732 5.045043 5.287628 19 C 5.776678 3.572982 2.345644 4.841309 5.065682 20 C 5.095637 4.064046 1.349329 3.786314 4.021871 21 C 2.868065 4.865350 3.264630 2.399405 3.203740 22 C 1.743728 5.002494 4.686320 2.898315 3.849658 23 C 1.714051 5.961840 7.069293 4.493985 5.398922 24 C 2.543267 6.133040 6.680806 4.928445 5.885594 25 C 3.989069 7.156359 7.742635 6.384683 7.345229 26 C 4.700823 8.032792 9.076921 7.346689 8.293273 27 C 6.077121 9.117904 10.128003 8.681830 9.635300 28 C 6.764176 9.414838 10.021829 9.154167 10.116647 29 C 6.302378 8.690898 8.839902 8.413508 9.367262 30 C 4.985967 7.545307 7.619796 7.027959 7.980612 31 C 8.197729 10.676620 11.286270 10.585141 11.547851 32 H 7.361063 6.709833 5.274450 4.631675 3.697754 33 H 7.418445 7.315429 2.690059 4.966827 4.657165 34 H 2.936795 2.588794 4.475198 2.435173 2.754963 35 H 6.191041 2.679810 4.498764 6.012877 6.305612 36 H 3.745181 5.611208 3.077402 3.329012 4.065036 37 H 2.444229 6.548630 8.099479 5.260920 6.108119 38 H 4.422155 8.042506 9.405260 7.197663 8.111550 39 H 6.774830 9.880167 11.141380 9.474330 10.414935 40 H 7.130196 9.171779 8.991158 9.035411 9.972399 41 H 4.923312 7.129111 6.699083 6.583078 7.508979 42 H 5.270783 6.515494 2.260393 3.356445 3.554323 43 H 4.715580 6.956917 3.798029 2.586421 2.717207 6 7 8 9 10 6 N 0.000000 7 N 2.250924 0.000000 8 N 2.184918 1.350382 0.000000 9 N 8.182319 6.614009 6.142409 0.000000 10 N 15.680286 14.229210 13.668385 7.617179 0.000000 11 C 1.355247 1.320842 2.088345 7.811596 15.412792 12 C 1.322228 2.198674 1.340968 7.190883 14.595577 13 C 3.609402 2.432170 1.454934 4.901143 12.349020 14 C 4.488288 2.864868 2.437932 3.775624 11.377442 15 C 4.916092 3.692832 3.264430 3.600768 10.979211 16 C 5.556126 4.182094 4.193126 4.008954 11.113359 17 C 6.124075 5.111095 5.112798 4.808575 11.352566 18 C 6.364514 5.766432 5.468303 5.080066 11.220903 19 C 5.579164 5.240240 4.671744 5.041966 11.450670 20 C 4.687763 4.163318 3.463060 4.532091 11.494054 21 C 5.775463 4.322553 3.753904 2.410064 9.955293 22 C 7.085284 5.389062 5.041884 1.300433 8.874895 23 C 9.194640 7.251521 7.177751 2.308166 7.766510 24 C 9.301733 7.561721 7.250174 1.377870 6.863497 25 C 10.628520 8.974082 8.577635 2.459860 5.388404 26 C 11.808503 10.036307 9.745790 3.742995 4.831447 27 C 13.042477 11.337953 10.980919 4.881100 3.508996 28 C 13.212977 11.682052 11.180668 5.072650 2.595992 29 C 12.180377 10.794567 10.188788 4.225183 3.509237 30 C 10.852593 9.420087 8.847325 2.838871 4.832701 31 C 14.574154 13.090605 12.553255 6.477073 1.158028 32 H 2.151769 2.100874 3.128983 8.564876 16.168562 33 H 2.153070 3.226286 2.128831 7.333956 14.511192 34 H 5.897404 4.201171 4.476136 4.096536 11.191815 35 H 7.403141 6.850305 6.548767 5.492360 10.938707 36 H 6.016092 4.868586 4.027530 2.570485 9.722418 37 H 10.054412 8.028833 8.069447 3.351678 7.732031 38 H 11.851189 9.950851 9.796208 4.099237 5.634665 39 H 13.955159 12.179026 11.887303 5.847008 3.488627 40 H 12.498943 11.270509 10.564252 4.858668 3.489125 41 H 10.073078 8.790985 8.116767 2.463866 5.650745 42 H 3.931985 3.305296 2.070163 4.945591 12.132466 43 H 4.146400 2.796415 2.086418 5.126811 12.455091 11 12 13 14 15 11 C 0.000000 12 C 2.093081 0.000000 13 C 3.481667 2.537125 0.000000 14 C 4.058742 3.622902 1.516482 0.000000 15 C 4.630619 4.123182 2.682611 1.560805 0.000000 16 C 5.027052 5.057943 3.890938 2.586410 1.481570 17 C 5.719920 5.739298 4.980727 3.820057 2.454232 18 C 6.264849 5.854825 5.294713 4.365452 2.817881 19 C 5.707893 4.908281 4.480901 3.867206 2.423050 20 C 4.784334 3.852763 3.153162 2.665896 1.471870 21 C 5.472187 4.789898 2.596750 1.469817 1.577253 22 C 6.610928 6.175847 3.881131 2.616072 2.671911 23 C 8.507206 8.406342 6.082082 4.783959 4.869878 24 C 8.797651 8.378421 6.036552 4.829439 4.723450 25 C 10.196742 9.648377 7.315938 6.184776 5.964488 26 C 11.283058 10.873768 8.500382 7.331518 7.180450 27 C 12.574988 12.065366 9.704823 8.582811 8.359089 28 C 12.881904 12.165028 9.877112 8.846304 8.506175 29 C 11.953307 11.092995 8.887887 7.932603 7.518636 30 C 10.588115 9.788316 7.558310 6.561273 6.185699 31 C 14.280930 13.503762 11.239449 10.244346 9.868244 32 H 1.080352 3.137398 4.463939 4.874093 5.393135 33 H 3.152702 1.080370 2.872493 4.071736 4.445093 34 H 5.139145 5.499835 4.171093 2.766626 2.224261 35 H 7.327446 6.902391 6.326132 5.358461 3.800513 36 H 5.940111 4.879568 2.758618 2.181562 2.210479 37 H 9.280030 9.329210 7.023303 5.722690 5.843272 38 H 11.212544 10.991477 8.603247 7.386098 7.349345 39 H 13.428842 13.007556 10.623262 9.478142 9.296624 40 H 12.382189 11.371246 9.270994 8.415028 7.923399 41 H 9.910830 8.973569 6.840968 5.935184 5.483907 42 H 4.145050 2.665471 1.087033 2.177577 2.911833 43 H 3.901758 3.166383 1.093324 2.117290 3.552833 16 17 18 19 20 16 C 0.000000 17 C 1.346607 0.000000 18 C 2.416229 1.453054 0.000000 19 C 2.758659 2.369042 1.346014 0.000000 20 C 2.442460 2.733769 2.358510 1.332683 0.000000 21 C 2.635702 3.734816 4.063347 3.637683 2.650368 22 C 3.088659 4.138805 4.660414 4.590914 3.875235 23 C 4.716177 5.576348 6.321416 6.624161 6.135257 24 C 4.821167 5.567932 6.005730 6.185698 5.770424 25 C 6.076836 6.648537 6.898351 7.102604 6.836517 26 C 7.141260 7.694915 8.058637 8.378492 8.137099 27 C 8.349515 8.800146 9.030666 9.350236 9.200453 28 C 8.634017 8.990952 8.995839 9.219495 9.150235 29 C 7.788392 8.124755 7.982779 8.086350 8.024972 30 C 6.478106 6.914726 6.868699 6.946218 6.785727 31 C 10.000060 10.285148 10.206728 10.434568 10.433794 32 H 5.545701 6.157776 6.828650 6.428640 5.618131 33 H 5.553931 6.156160 6.029426 4.912715 3.902468 34 H 1.082992 2.110124 3.400656 3.841399 3.432880 35 H 3.304099 2.190414 1.088580 2.162400 3.331266 36 H 3.477819 4.390790 4.381912 3.705901 2.727291 37 H 5.538369 6.341831 7.176461 7.585400 7.140465 38 H 7.186201 7.809641 8.357140 8.746038 8.445468 39 H 9.207703 9.656121 9.958746 10.339596 10.193526 40 H 8.290212 8.542303 8.220209 8.237083 8.247888 41 H 5.938100 6.355307 6.159967 6.095713 5.929689 42 H 4.315860 5.255298 5.274304 4.259279 2.957968 43 H 4.670351 5.864531 6.283188 5.523825 4.196900 21 22 23 24 25 21 C 0.000000 22 C 1.477822 0.000000 23 C 3.889538 2.424052 0.000000 24 C 3.613827 2.216921 1.368213 0.000000 25 C 4.865848 3.587777 2.539844 1.475221 0.000000 26 C 6.100768 4.723299 3.020355 2.507294 1.401414 27 C 7.285575 5.975175 4.404368 3.778525 2.422130 28 C 7.450721 6.306157 5.207660 4.267524 2.792413 29 C 6.488369 5.517931 4.955667 3.765174 2.422315 30 C 5.126474 4.131556 3.774699 2.485959 1.400768 31 C 8.831538 7.726781 6.621471 5.705475 4.230376 32 H 6.297640 7.325575 9.051972 9.463356 10.891980 33 H 5.004934 6.456842 8.791464 8.601508 9.775704 34 H 2.958616 3.054627 4.257743 4.665086 6.008807 35 H 4.881452 5.285986 6.701799 6.299228 7.006566 36 H 1.085501 2.132662 4.487574 3.914678 4.948963 37 H 4.931525 3.482880 1.080120 2.213031 2.945847 38 H 6.298011 4.843443 2.718701 2.735256 2.162815 39 H 8.230952 6.870044 5.065433 4.654238 3.406310 40 H 6.949540 6.155356 5.899276 4.635135 3.406676 41 H 4.469077 3.733136 4.043003 2.677173 2.147306 42 H 2.751395 4.143581 6.477047 6.201656 7.348371 43 H 3.087500 4.117192 6.093031 6.141306 7.420384 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.407561 1.400236 0.000000 29 C 2.790583 2.428130 1.399014 0.000000 30 C 2.416015 2.790841 2.407707 1.386855 0.000000 31 C 3.721606 2.455546 1.437964 2.455474 3.722582 32 H 11.915386 13.234803 13.615355 12.741334 11.366274 33 H 11.059141 12.181246 12.161590 11.016031 9.766784 34 H 6.927147 8.206812 8.663650 7.961049 6.634000 35 H 8.110468 8.966376 8.854967 7.865244 6.878559 36 H 6.272577 7.336765 7.316359 6.227172 4.935542 37 H 2.908944 4.244451 5.283749 5.315030 4.317039 38 H 1.084485 2.132833 3.385576 3.874998 3.404157 39 H 2.148905 1.084067 2.156892 3.408887 3.874885 40 H 3.874786 3.409056 2.155645 1.084226 2.150284 41 H 3.394467 3.874156 3.393466 2.147279 1.083375 42 H 8.614919 9.729827 9.748691 8.658123 7.388863 43 H 8.522255 9.738199 9.983077 9.070073 7.753212 31 32 33 34 35 31 C 0.000000 32 H 15.027816 0.000000 33 H 13.451909 4.168891 0.000000 34 H 10.059777 5.528454 6.130681 0.000000 35 H 9.979564 7.858394 7.020307 4.186049 0.000000 36 H 8.635553 6.863324 4.858878 3.969630 5.129963 37 H 6.625999 9.746442 9.768508 4.952070 7.499000 38 H 4.586306 11.770609 11.274564 6.811193 8.469348 39 H 2.674192 14.048491 13.162298 8.984324 9.874756 40 H 2.674182 13.215466 11.196595 8.583027 8.040607 41 H 4.599891 10.737938 8.881031 6.244683 6.213020 42 H 11.057323 5.194255 2.568147 4.799897 6.247827 43 H 11.345541 4.809567 3.514782 4.755983 7.299743 36 37 38 39 40 36 H 0.000000 37 H 5.560208 0.000000 38 H 6.625638 2.241442 0.000000 39 H 8.337763 4.694554 2.459380 0.000000 40 H 6.546590 6.338047 4.959174 4.301958 0.000000 41 H 4.127691 4.792360 4.296570 4.958214 2.482336 42 H 2.485846 7.482592 8.848819 10.700317 8.921421 43 H 3.241828 6.968927 8.558124 10.611137 9.505037 41 42 43 41 H 0.000000 42 H 6.566517 0.000000 43 H 7.118952 1.780145 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3277567 0.0637768 0.0619005 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.3781684751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.11D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 8.84D-07 NBFU= 981 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3457. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2108 394. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3457. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3313 3233. Error on total polarization charges = 0.02155 SCF Done: E(RM062X) = -1754.66305432 A.U. after 17 cycles NFock= 17 Conv=0.43D-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 Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.14965035D+03 Would need an additional 357089300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3457. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2108 394. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3457. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3313 3233. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 8 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 16 New state 10 was old state 12 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 New state 8 was old state 9 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 146 NMult 134 NNew 12 Iteration 8 Dimension 150 NMult 146 NNew 4 Iteration 9 Dimension 154 NMult 150 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 0.0577 -0.8768 0.5644 1.0906 0.0675 2 -0.3458 -0.5632 0.3110 0.5335 0.0459 3 -0.1314 0.6489 -0.8760 1.2056 0.1190 4 -0.4056 1.0099 2.3107 6.5236 0.7120 5 0.9361 -0.6911 -0.1956 1.3921 0.1626 6 0.0091 0.3692 -0.7165 0.6498 0.0782 7 0.0485 -0.1823 1.0893 1.2222 0.1528 8 -0.4840 0.3185 1.0447 1.4271 0.1820 9 -0.0705 0.0555 0.2764 0.0845 0.0110 10 0.0361 -0.0887 -0.3308 0.1186 0.0155 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0056 0.0853 -0.0552 0.0104 0.0744 2 0.0455 0.0763 -0.0420 0.0097 0.0499 3 0.0207 -0.1004 0.1347 0.0287 0.1290 4 0.0687 -0.1716 -0.3931 0.1887 0.7682 5 -0.1710 0.1265 0.0347 0.0465 0.1767 6 -0.0014 -0.0697 0.1342 0.0229 0.0844 7 -0.0093 0.0378 -0.2133 0.0470 0.1671 8 0.0966 -0.0636 -0.2078 0.0566 0.1971 9 0.0150 -0.0118 -0.0554 0.0034 0.0117 10 -0.0067 0.0190 0.0673 0.0049 0.0168 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.6711 0.3587 0.1596 2 -0.8974 0.3468 -1.2616 3 3.0300 -0.8110 -1.0425 4 -1.9026 2.4266 -1.2078 5 -1.4991 -1.8985 2.9518 6 2.4490 -0.8081 -0.6483 7 -2.4724 1.2600 1.6125 8 -1.8692 2.0771 -2.4956 9 -0.1103 0.5885 -0.7393 10 0.8718 -0.6384 -0.2079 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1688 3.0076 -1.4737 0.2210 -0.1797 -0.1512 2 0.2752 2.5251 -1.0824 1.0798 0.2294 -0.0898 3 0.0438 -2.7504 3.6014 0.1246 0.3979 0.8988 4 0.1914 -4.4520 -15.8714 0.7140 1.0738 -9.2355 5 -1.2487 3.8427 1.8679 -2.2528 -1.5682 1.6635 6 0.0685 -2.0040 4.6702 -0.1539 -0.1798 1.1844 7 -0.0167 1.0675 -7.1396 -0.0508 -0.3214 -3.3464 8 0.9718 -2.3555 -6.6705 1.2425 0.6087 -4.2667 9 0.2107 -0.4132 -1.6122 0.1824 0.0764 -0.8503 10 0.1705 0.1182 3.0465 0.0527 -0.4003 0.8312 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 94.9138 52.1417 90.8847 79.3134 79.70 2 45.4701 146.2587 19.6904 70.4731 75.68 3 -5.5022 -181.5616 204.1797 5.7053 89.63 4 -82.1535 -21.3866 -209.0386 -104.1929 92.88 5 -35.2820 308.2328 206.4499 159.8002 81.70 6 -125.0163 -139.6411 131.5110 -44.3821 94.85 7 -515.5410 -567.0186 51.4973 -343.6875 113.14 8 308.7973 340.4627 112.4068 253.8889 76.63 9 44.7998 66.2539 5.8318 38.9618 54.52 10 -26.9711 -52.2339 -36.0948 -38.4333 114.47 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 68.1272 222.4119 -63.7058 75.6111 2 -219.4582 138.1030 277.4362 65.3603 3 281.5729 372.1209 -645.7704 2.6411 4 -545.6645 -1732.9441 1973.6428 -101.6553 5 992.3782 -927.8115 408.3772 157.6480 6 -15.7057 211.0152 -328.4766 -44.3890 7 84.8258 162.3885 -1242.1508 -331.6455 8 -639.7363 -467.8400 1843.6954 245.3731 9 -5.4992 -23.1163 144.5151 38.6332 10 -22.2669 -40.0437 -48.6377 -36.9828 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0003 -0.0748 -0.0312 0.1063 0.0708 2 -0.0157 -0.0430 -0.0131 0.0718 0.0479 3 -0.0027 -0.0652 -0.1180 0.1859 0.1239 4 -0.0279 -0.1733 -0.9082 1.1094 0.7396 5 -0.1601 -0.0874 -0.0068 0.2543 0.1695 6 0.0000 -0.0257 -0.0961 0.1219 0.0813 7 -0.0005 -0.0069 -0.2324 0.2397 0.1598 8 -0.0467 -0.0202 -0.2171 0.2841 0.1894 9 -0.0011 -0.0007 -0.0153 0.0170 0.0113 10 -0.0002 -0.0017 -0.0222 0.0242 0.0161 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.5249 eV 491.05 nm f=0.0675 =0.000 106 ->109 -0.20631 107 ->109 0.36572 108 ->109 0.55790 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1754.57026599 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 3.5103 eV 353.20 nm f=0.0459 =0.000 106 ->109 0.63483 107 ->109 0.22563 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0301 eV 307.65 nm f=0.1190 =0.000 103 ->109 0.13272 104 ->109 -0.15579 106 ->109 -0.15885 107 ->109 0.49608 108 ->109 -0.40134 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.4551 eV 278.30 nm f=0.7120 =0.000 107 ->110 -0.40785 108 ->110 0.55683 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7679 eV 260.04 nm f=0.1626 =0.000 100 ->109 0.13398 101 ->109 0.16123 102 ->109 -0.31607 103 ->109 -0.25385 104 ->109 0.34643 106 ->109 0.11539 107 ->109 0.15969 108 ->111 -0.17829 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9126 eV 252.38 nm f=0.0782 =0.000 102 ->109 0.11017 105 ->110 0.39387 107 ->109 -0.10859 107 ->111 0.27415 107 ->114 -0.14913 108 ->111 -0.39040 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1036 eV 242.93 nm f=0.1528 =0.000 104 ->109 0.10650 105 ->110 0.27533 107 ->110 -0.15674 107 ->123 -0.11371 108 ->110 -0.12081 108 ->111 0.35724 108 ->112 -0.11166 108 ->114 0.26296 108 ->115 0.12610 108 ->123 -0.15530 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2054 eV 238.19 nm f=0.1820 =0.000 102 ->109 0.16473 107 ->110 -0.26731 107 ->116 0.10046 107 ->119 0.10485 107 ->123 0.21249 108 ->110 -0.18708 108 ->111 0.15480 108 ->112 0.15749 108 ->116 0.15458 108 ->119 0.13466 108 ->123 0.29303 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3246 eV 232.85 nm f=0.0110 =0.000 100 ->109 0.28242 100 ->111 0.23137 100 ->114 0.12314 101 ->111 -0.10305 102 ->109 0.29488 102 ->111 0.12460 103 ->109 0.17550 104 ->109 0.33539 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3422 eV 232.08 nm f=0.0155 =0.000 101 ->111 -0.11235 104 ->109 -0.12234 104 ->110 0.11361 105 ->110 0.18579 107 ->110 0.36902 107 ->111 -0.21780 107 ->114 -0.16685 108 ->110 0.26632 108 ->111 0.15837 108 ->114 0.10815 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.94972 -25.27716 -25.27003 -19.66032 -14.85822 Alpha occ. eigenvalues -- -14.79930 -14.77007 -14.76646 -14.75938 -10.66172 Alpha occ. eigenvalues -- -10.66156 -10.64855 -10.63557 -10.62581 -10.61571 Alpha occ. eigenvalues -- -10.61253 -10.60722 -10.60603 -10.59858 -10.59793 Alpha occ. eigenvalues -- -10.59731 -10.58977 -10.58685 -10.58327 -10.57710 Alpha occ. eigenvalues -- -10.57464 -10.57399 -10.56662 -10.56285 -10.54495 Alpha occ. eigenvalues -- -8.31401 -6.23453 -6.23237 -6.23047 -1.39541 Alpha occ. eigenvalues -- -1.38949 -1.22593 -1.20096 -1.10004 -1.03614 Alpha occ. eigenvalues -- -1.03503 -1.02204 -0.99353 -0.97246 -0.95958 Alpha occ. eigenvalues -- -0.91392 -0.91184 -0.87195 -0.87175 -0.86183 Alpha occ. eigenvalues -- -0.85401 -0.82225 -0.75756 -0.74093 -0.73555 Alpha occ. eigenvalues -- -0.72888 -0.71964 -0.71525 -0.70322 -0.67117 Alpha occ. eigenvalues -- -0.66079 -0.65181 -0.64768 -0.64721 -0.62710 Alpha occ. eigenvalues -- -0.62353 -0.61053 -0.60437 -0.59085 -0.58284 Alpha occ. eigenvalues -- -0.57816 -0.57474 -0.55934 -0.55001 -0.54427 Alpha occ. eigenvalues -- -0.54119 -0.53050 -0.52140 -0.51778 -0.51659 Alpha occ. eigenvalues -- -0.51218 -0.50179 -0.49952 -0.48773 -0.48709 Alpha occ. eigenvalues -- -0.48113 -0.47754 -0.46566 -0.45779 -0.45566 Alpha occ. eigenvalues -- -0.45038 -0.44013 -0.43148 -0.42945 -0.41281 Alpha occ. eigenvalues -- -0.41158 -0.40230 -0.37784 -0.37208 -0.36639 Alpha occ. eigenvalues -- -0.36293 -0.35592 -0.34756 -0.34071 -0.33381 Alpha occ. eigenvalues -- -0.32032 -0.29434 -0.27866 Alpha virt. eigenvalues -- -0.08263 -0.04736 -0.01558 -0.00750 0.00126 Alpha virt. eigenvalues -- 0.00335 0.00676 0.00698 0.01097 0.01523 Alpha virt. eigenvalues -- 0.01694 0.02542 0.02669 0.02824 0.03094 Alpha virt. eigenvalues -- 0.03209 0.03453 0.03931 0.04195 0.04434 Alpha virt. eigenvalues -- 0.04679 0.05076 0.05521 0.05526 0.05711 Alpha virt. eigenvalues -- 0.05902 0.06338 0.06533 0.06715 0.06899 Alpha virt. eigenvalues -- 0.07071 0.07343 0.07722 0.08028 0.08264 Alpha virt. eigenvalues -- 0.09007 0.09195 0.09254 0.09549 0.09785 Alpha virt. eigenvalues -- 0.10219 0.10404 0.10763 0.10918 0.11057 Alpha virt. eigenvalues -- 0.11268 0.11406 0.11848 0.11923 0.12187 Alpha virt. eigenvalues -- 0.12353 0.12775 0.12967 0.13176 0.13319 Alpha virt. eigenvalues -- 0.13602 0.13826 0.13919 0.14035 0.14217 Alpha virt. eigenvalues -- 0.14482 0.14770 0.15071 0.15166 0.15181 Alpha virt. eigenvalues -- 0.15579 0.15714 0.15770 0.15932 0.16230 Alpha virt. eigenvalues -- 0.16588 0.16733 0.17073 0.17159 0.17366 Alpha virt. eigenvalues -- 0.17666 0.17842 0.17913 0.18378 0.18729 Alpha virt. eigenvalues -- 0.18857 0.19005 0.19306 0.19581 0.19963 Alpha virt. eigenvalues -- 0.20400 0.20654 0.20761 0.20944 0.21256 Alpha virt. eigenvalues -- 0.21605 0.21909 0.22153 0.22399 0.22490 Alpha virt. eigenvalues -- 0.22692 0.23133 0.23335 0.23551 0.23835 Alpha virt. eigenvalues -- 0.24214 0.24253 0.24441 0.24571 0.24952 Alpha virt. eigenvalues -- 0.25057 0.25543 0.25798 0.25962 0.26450 Alpha virt. eigenvalues -- 0.26508 0.26699 0.27371 0.27416 0.27572 Alpha virt. eigenvalues -- 0.27975 0.28162 0.28246 0.28435 0.28566 Alpha virt. eigenvalues -- 0.28847 0.29137 0.29286 0.29487 0.29539 Alpha virt. eigenvalues -- 0.29772 0.30107 0.30573 0.30639 0.30862 Alpha virt. eigenvalues -- 0.31005 0.31335 0.31452 0.31805 0.31883 Alpha virt. eigenvalues -- 0.32082 0.32535 0.32638 0.32778 0.33264 Alpha virt. eigenvalues -- 0.33542 0.34002 0.34261 0.34450 0.34529 Alpha virt. eigenvalues -- 0.35142 0.35344 0.35639 0.35967 0.36254 Alpha virt. eigenvalues -- 0.36763 0.36997 0.37150 0.37622 0.37922 Alpha virt. eigenvalues -- 0.38221 0.38610 0.39179 0.39263 0.39677 Alpha virt. eigenvalues -- 0.39903 0.40510 0.40832 0.40948 0.41576 Alpha virt. eigenvalues -- 0.41911 0.42069 0.42598 0.42967 0.43219 Alpha virt. eigenvalues -- 0.43606 0.44032 0.44497 0.44556 0.45150 Alpha virt. eigenvalues -- 0.45799 0.46094 0.46525 0.46923 0.47638 Alpha virt. eigenvalues -- 0.47803 0.47933 0.48418 0.48744 0.49198 Alpha virt. eigenvalues -- 0.49498 0.49791 0.49999 0.50768 0.50867 Alpha virt. eigenvalues -- 0.51060 0.51536 0.51958 0.52426 0.52741 Alpha virt. eigenvalues -- 0.52970 0.53371 0.53891 0.54599 0.54933 Alpha virt. eigenvalues -- 0.55486 0.55754 0.56196 0.56522 0.56818 Alpha virt. eigenvalues -- 0.57370 0.57725 0.58464 0.58543 0.58732 Alpha virt. eigenvalues -- 0.59353 0.59737 0.60012 0.60236 0.60492 Alpha virt. eigenvalues -- 0.60713 0.61426 0.61514 0.61800 0.61939 Alpha virt. eigenvalues -- 0.62395 0.62623 0.62800 0.63188 0.63660 Alpha virt. eigenvalues -- 0.64183 0.64469 0.64877 0.65397 0.65722 Alpha virt. eigenvalues -- 0.66355 0.66532 0.66967 0.67505 0.67650 Alpha virt. eigenvalues -- 0.67860 0.68604 0.68867 0.69166 0.69788 Alpha virt. eigenvalues -- 0.69885 0.70242 0.70628 0.70813 0.71154 Alpha virt. eigenvalues -- 0.71573 0.71727 0.72117 0.72383 0.72640 Alpha virt. eigenvalues -- 0.73128 0.73278 0.73900 0.74196 0.74368 Alpha virt. eigenvalues -- 0.74931 0.75461 0.75961 0.76006 0.76433 Alpha virt. eigenvalues -- 0.76615 0.77128 0.77253 0.77501 0.77709 Alpha virt. eigenvalues -- 0.78001 0.78133 0.78625 0.79022 0.79510 Alpha virt. eigenvalues -- 0.79606 0.80135 0.80201 0.80451 0.80927 Alpha virt. eigenvalues -- 0.81358 0.81591 0.81952 0.82136 0.82299 Alpha virt. eigenvalues -- 0.83152 0.83166 0.83722 0.83887 0.84533 Alpha virt. eigenvalues -- 0.84735 0.85461 0.85657 0.85956 0.86375 Alpha virt. eigenvalues -- 0.86644 0.87290 0.87482 0.87904 0.88446 Alpha virt. eigenvalues -- 0.89086 0.89501 0.89704 0.89965 0.90132 Alpha virt. eigenvalues -- 0.90782 0.91065 0.91331 0.91720 0.92047 Alpha virt. eigenvalues -- 0.92309 0.92545 0.93030 0.93234 0.93501 Alpha virt. eigenvalues -- 0.93729 0.94093 0.94480 0.95082 0.95482 Alpha virt. eigenvalues -- 0.95873 0.96506 0.96831 0.96900 0.97348 Alpha virt. eigenvalues -- 0.97787 0.97903 0.98521 0.98809 0.98941 Alpha virt. eigenvalues -- 0.99649 1.00378 1.01114 1.01181 1.02027 Alpha virt. eigenvalues -- 1.02157 1.02302 1.02975 1.03696 1.04001 Alpha virt. eigenvalues -- 1.04123 1.04668 1.04796 1.05588 1.06003 Alpha virt. eigenvalues -- 1.06860 1.07137 1.07734 1.08479 1.08914 Alpha virt. eigenvalues -- 1.09192 1.09947 1.10454 1.11478 1.12047 Alpha virt. eigenvalues -- 1.12506 1.13433 1.13691 1.14075 1.14274 Alpha virt. eigenvalues -- 1.15010 1.15131 1.15511 1.15900 1.17084 Alpha virt. eigenvalues -- 1.17333 1.17675 1.18334 1.19278 1.20154 Alpha virt. eigenvalues -- 1.20322 1.21136 1.21312 1.21998 1.22386 Alpha virt. eigenvalues -- 1.22959 1.23992 1.24447 1.25122 1.25255 Alpha virt. eigenvalues -- 1.25452 1.26198 1.26784 1.27234 1.27841 Alpha virt. eigenvalues -- 1.28357 1.29392 1.29803 1.29999 1.30772 Alpha virt. eigenvalues -- 1.31114 1.31194 1.31559 1.31895 1.32752 Alpha virt. eigenvalues -- 1.33502 1.33843 1.34759 1.34949 1.35294 Alpha virt. eigenvalues -- 1.36443 1.36913 1.38237 1.38466 1.39095 Alpha virt. eigenvalues -- 1.39681 1.40345 1.41036 1.41877 1.42204 Alpha virt. eigenvalues -- 1.42587 1.43451 1.43885 1.45261 1.45689 Alpha virt. eigenvalues -- 1.45808 1.46882 1.47320 1.47678 1.48155 Alpha virt. eigenvalues -- 1.48825 1.49005 1.49813 1.50572 1.51214 Alpha virt. eigenvalues -- 1.51585 1.51843 1.52730 1.53580 1.54241 Alpha virt. eigenvalues -- 1.54374 1.55359 1.55898 1.56494 1.56692 Alpha virt. eigenvalues -- 1.57360 1.57695 1.58327 1.59330 1.59797 Alpha virt. eigenvalues -- 1.60191 1.60942 1.61478 1.61939 1.63061 Alpha virt. eigenvalues -- 1.63666 1.64418 1.65491 1.65942 1.66475 Alpha virt. eigenvalues -- 1.67107 1.68784 1.69682 1.70555 1.71675 Alpha virt. eigenvalues -- 1.72828 1.73773 1.74928 1.75192 1.76279 Alpha virt. eigenvalues -- 1.76589 1.76925 1.77988 1.79117 1.79486 Alpha virt. eigenvalues -- 1.80142 1.80964 1.81579 1.82491 1.82787 Alpha virt. eigenvalues -- 1.83157 1.84800 1.85299 1.87312 1.88273 Alpha virt. eigenvalues -- 1.89108 1.90292 1.91478 1.91683 1.92700 Alpha virt. eigenvalues -- 1.94637 1.95097 1.95633 1.96847 1.99373 Alpha virt. eigenvalues -- 1.99645 2.00230 2.01070 2.02650 2.03428 Alpha virt. eigenvalues -- 2.04215 2.04815 2.06012 2.07278 2.07826 Alpha virt. eigenvalues -- 2.07979 2.08383 2.09270 2.10255 2.11586 Alpha virt. eigenvalues -- 2.12668 2.13708 2.14417 2.16244 2.16910 Alpha virt. eigenvalues -- 2.17508 2.18582 2.19797 2.20679 2.21952 Alpha virt. eigenvalues -- 2.25153 2.25562 2.26757 2.28023 2.28281 Alpha virt. eigenvalues -- 2.29347 2.30322 2.31475 2.32436 2.32818 Alpha virt. eigenvalues -- 2.35127 2.35459 2.37242 2.38893 2.40405 Alpha virt. eigenvalues -- 2.41634 2.43201 2.43714 2.44724 2.45291 Alpha virt. eigenvalues -- 2.46507 2.48464 2.49139 2.50401 2.52056 Alpha virt. eigenvalues -- 2.52672 2.53673 2.55193 2.56348 2.56948 Alpha virt. eigenvalues -- 2.58305 2.58499 2.59733 2.61918 2.64677 Alpha virt. eigenvalues -- 2.66467 2.66855 2.68376 2.70598 2.71018 Alpha virt. eigenvalues -- 2.72934 2.73370 2.77064 2.80622 2.81538 Alpha virt. eigenvalues -- 2.82019 2.83685 2.85509 2.85584 2.85984 Alpha virt. eigenvalues -- 2.87876 2.88696 2.89982 2.91681 2.92016 Alpha virt. eigenvalues -- 2.92399 2.94226 2.94976 2.95212 2.96355 Alpha virt. eigenvalues -- 2.96682 2.97608 2.98315 2.99027 2.99567 Alpha virt. eigenvalues -- 2.99994 3.01301 3.02243 3.03385 3.04180 Alpha virt. eigenvalues -- 3.05725 3.06283 3.07752 3.08667 3.09422 Alpha virt. eigenvalues -- 3.10493 3.11987 3.12540 3.14383 3.15157 Alpha virt. eigenvalues -- 3.15849 3.16606 3.16728 3.17586 3.18072 Alpha virt. eigenvalues -- 3.18661 3.21361 3.22000 3.22755 3.24156 Alpha virt. eigenvalues -- 3.24760 3.24825 3.25608 3.26759 3.27989 Alpha virt. eigenvalues -- 3.28349 3.29265 3.30271 3.30662 3.32612 Alpha virt. eigenvalues -- 3.33411 3.34139 3.34338 3.34754 3.35179 Alpha virt. eigenvalues -- 3.36315 3.36497 3.38107 3.38361 3.38984 Alpha virt. eigenvalues -- 3.39935 3.40772 3.41028 3.41221 3.41484 Alpha virt. eigenvalues -- 3.42271 3.43219 3.43944 3.44468 3.44573 Alpha virt. eigenvalues -- 3.45222 3.46027 3.47209 3.47474 3.48274 Alpha virt. eigenvalues -- 3.48547 3.48931 3.49327 3.49838 3.50848 Alpha virt. eigenvalues -- 3.51377 3.51623 3.52686 3.53259 3.53857 Alpha virt. eigenvalues -- 3.54159 3.55671 3.57298 3.57651 3.58276 Alpha virt. eigenvalues -- 3.59468 3.59646 3.60039 3.60140 3.60320 Alpha virt. eigenvalues -- 3.61207 3.61328 3.62289 3.62887 3.63942 Alpha virt. eigenvalues -- 3.63991 3.64746 3.65542 3.65779 3.66479 Alpha virt. eigenvalues -- 3.66923 3.67088 3.68134 3.68351 3.68985 Alpha virt. eigenvalues -- 3.69539 3.70674 3.71698 3.72076 3.72657 Alpha virt. eigenvalues -- 3.73666 3.74381 3.75746 3.75922 3.76283 Alpha virt. eigenvalues -- 3.76786 3.77525 3.78299 3.78656 3.79426 Alpha virt. eigenvalues -- 3.81112 3.82777 3.83361 3.84243 3.85257 Alpha virt. eigenvalues -- 3.85595 3.86124 3.87086 3.88591 3.89571 Alpha virt. eigenvalues -- 3.90019 3.91052 3.91849 3.92980 3.93131 Alpha virt. eigenvalues -- 3.94044 3.94961 3.96055 3.97209 3.97683 Alpha virt. eigenvalues -- 3.98447 3.99266 4.00924 4.01732 4.03508 Alpha virt. eigenvalues -- 4.04251 4.05889 4.05966 4.06057 4.07968 Alpha virt. eigenvalues -- 4.07999 4.08851 4.10554 4.11748 4.12747 Alpha virt. eigenvalues -- 4.13901 4.14119 4.14616 4.15317 4.18157 Alpha virt. eigenvalues -- 4.19358 4.20234 4.23579 4.26258 4.29502 Alpha virt. eigenvalues -- 4.30769 4.35062 4.36565 4.41196 4.43008 Alpha virt. eigenvalues -- 4.44988 4.48655 4.53364 4.57242 4.58661 Alpha virt. eigenvalues -- 4.67263 4.67478 4.69001 4.79937 4.80218 Alpha virt. eigenvalues -- 4.80881 4.81899 4.84994 4.85729 4.90236 Alpha virt. eigenvalues -- 4.92869 4.98129 4.99324 5.00590 5.01008 Alpha virt. eigenvalues -- 5.03801 5.04533 5.05581 5.06164 5.08438 Alpha virt. eigenvalues -- 5.09567 5.10207 5.11804 5.13318 5.16392 Alpha virt. eigenvalues -- 5.17422 5.18053 5.22840 5.23371 5.28671 Alpha virt. eigenvalues -- 5.31163 5.32695 5.35756 5.39504 5.43190 Alpha virt. eigenvalues -- 5.50108 5.51579 5.57878 5.65553 5.70830 Alpha virt. eigenvalues -- 5.72116 5.77478 5.93669 6.02511 6.50501 Alpha virt. eigenvalues -- 6.57786 6.61963 6.72066 6.89200 6.95019 Alpha virt. eigenvalues -- 6.95293 7.03759 7.10213 7.23779 7.42545 Alpha virt. eigenvalues -- 8.14645 8.16101 8.18981 8.19172 8.23760 Alpha virt. eigenvalues -- 8.23994 8.24454 8.24856 8.28560 8.30136 Alpha virt. eigenvalues -- 8.31578 8.31912 8.33011 8.35657 8.39062 Alpha virt. eigenvalues -- 8.39746 8.40093 8.40688 8.42997 8.43913 Alpha virt. eigenvalues -- 8.45111 8.46655 8.48218 8.51420 8.54590 Alpha virt. eigenvalues -- 8.55858 8.56620 8.61419 8.62805 8.63747 Alpha virt. eigenvalues -- 8.65965 8.67186 8.68594 8.71696 8.73452 Alpha virt. eigenvalues -- 8.74210 8.75907 8.81651 8.87010 8.91208 Alpha virt. eigenvalues -- 9.10492 9.15057 9.17179 9.23842 9.28664 Alpha virt. eigenvalues -- 9.29457 9.48729 9.54158 9.72750 9.74002 Alpha virt. eigenvalues -- 17.53925 17.94353 18.02752 23.74799 23.79419 Alpha virt. eigenvalues -- 23.92903 23.95077 24.01570 24.02647 24.06925 Alpha virt. eigenvalues -- 24.09119 24.09355 24.11375 24.14597 24.15598 Alpha virt. eigenvalues -- 24.16897 24.21400 24.24894 24.25777 24.26003 Alpha virt. eigenvalues -- 24.28134 24.32370 24.34619 24.38854 35.69527 Alpha virt. eigenvalues -- 35.71629 35.81456 35.83677 35.96244 50.22601 Alpha virt. eigenvalues -- 66.99775 67.02120 189.71318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.601412 -0.005057 0.000878 -0.009581 0.008200 0.000490 2 F -0.005057 9.269716 0.000139 0.000204 0.000916 0.000014 3 F 0.000878 0.000139 9.243588 -0.001867 0.000530 -0.004167 4 O -0.009581 0.000204 -0.001867 8.274459 0.090143 -0.000814 5 H 0.008200 0.000916 0.000530 0.090143 0.504204 0.003726 6 N 0.000490 0.000014 -0.004167 -0.000814 0.003726 6.923421 7 N 0.004355 0.000233 -0.016320 -0.001536 -0.008563 -0.012696 8 N 0.008099 0.000316 -0.000241 0.023797 -0.029053 0.009838 9 N -0.373785 0.000574 0.000669 0.010170 -0.000199 0.000014 10 N 0.000047 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000258 -0.000345 -0.006901 0.031072 -0.040257 0.287838 12 C -0.004927 0.000230 0.006873 -0.041397 0.036502 0.192832 13 C -0.092916 0.004263 -0.022492 0.077090 -0.325830 -0.008557 14 C -0.591775 0.005498 0.065508 0.187341 -0.083001 0.024663 15 C -0.373395 -0.009568 0.112922 -0.094133 0.043316 0.035323 16 C -0.255522 -0.085531 0.018408 -0.101901 0.247897 0.012378 17 C 0.013763 0.340319 0.000559 0.054032 0.120146 0.000086 18 C 0.077585 -0.190852 0.057202 0.005980 0.027683 0.001911 19 C 0.008089 -0.010484 -0.240105 0.006964 -0.035283 -0.017972 20 C 0.198373 -0.012387 0.175044 -0.005483 -0.032058 -0.007338 21 C 0.174079 -0.007626 -0.143150 0.026100 0.034219 -0.008463 22 C -0.335627 -0.008344 -0.025762 -0.105372 0.062862 -0.003603 23 C -2.984820 0.005520 -0.000535 0.034201 -0.003616 0.000028 24 C 2.165161 0.000438 -0.000866 0.012118 -0.006252 -0.000301 25 C 0.383739 0.000340 -0.000280 0.000846 -0.000380 -0.000002 26 C -0.268150 0.000019 -0.000010 -0.000251 -0.000216 -0.000001 27 C -0.055067 -0.000016 -0.000001 -0.000291 0.000003 0.000000 28 C -0.036888 0.000013 0.000001 0.000036 -0.000025 0.000000 29 C -0.051832 0.000023 0.000034 0.000002 -0.000103 0.000000 30 C 0.303930 0.000277 0.000342 -0.000873 -0.000453 0.000000 31 C -0.015366 0.000000 0.000000 0.000001 -0.000002 0.000000 32 H 0.000327 -0.000125 -0.000606 0.002862 -0.007924 -0.023159 33 H 0.000117 0.000003 -0.000317 -0.002689 0.003813 -0.005216 34 H -0.021976 -0.031953 -0.001528 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-0.267196 23 C -0.925711 0.306227 -0.224699 -0.047386 0.514443 -1.225444 24 C 0.946140 -0.224719 0.148015 -0.307778 0.104762 0.097868 25 C 6.724075 0.541268 -0.939860 0.172685 -0.746091 0.797245 26 C 0.541268 7.306660 -0.410167 0.473717 -0.542251 -0.024855 27 C -0.939860 -0.410167 8.179791 -0.135510 -0.905017 -0.434360 28 C 0.172685 0.473717 -0.135510 8.243516 0.290577 0.280507 29 C -0.746091 -0.542251 -0.905017 0.290577 8.076103 -0.693915 30 C 0.797245 -0.024855 -0.434360 0.280507 -0.693915 7.262180 31 C -1.119345 -0.358223 0.653733 -4.189391 0.168315 -0.302860 32 H 0.000006 0.000001 0.000000 0.000000 0.000000 0.000003 33 H -0.000025 -0.000008 -0.000002 0.000000 0.000000 0.000037 34 H -0.014848 -0.007655 -0.000140 -0.000213 0.003976 0.004186 35 H -0.001176 -0.000633 -0.000059 0.000052 0.000609 0.000858 36 H 0.014720 -0.003672 -0.000413 0.001982 -0.013756 0.024569 37 H -0.043620 -0.004570 -0.028810 0.004300 0.029560 -0.024411 38 H -0.030915 0.411391 -0.020543 -0.001095 -0.065659 0.033741 39 H 0.063012 -0.030991 0.272955 0.033028 0.036936 -0.023282 40 H 0.036755 -0.014315 0.040043 0.028792 0.277492 -0.034459 41 H -0.068384 -0.017604 -0.013352 -0.011188 0.037365 0.370711 42 H -0.000518 0.000572 0.000167 -0.000065 0.000125 -0.001685 43 H 0.000978 0.000145 0.000019 -0.000003 -0.000162 -0.000159 31 32 33 34 35 36 1 S -0.015366 0.000327 0.000117 -0.021976 -0.000902 0.145284 2 F 0.000000 -0.000125 0.000003 -0.031953 0.001566 -0.000092 3 F 0.000000 -0.000606 -0.000317 -0.001528 -0.000461 0.029369 4 O 0.000001 0.002862 -0.002689 -0.056130 0.000784 0.000346 5 H -0.000002 -0.007924 0.003813 -0.047411 0.000193 0.011542 6 N 0.000000 -0.023159 -0.005216 -0.000158 0.000079 -0.000160 7 N 0.000000 -0.072885 -0.004541 0.002218 0.000292 -0.005561 8 N 0.000000 0.039036 -0.083301 -0.009555 -0.000936 -0.006468 9 N -0.004597 -0.000032 -0.000033 0.000759 0.000499 -0.034424 10 N -0.203488 0.000000 0.000000 0.000000 0.000000 0.000002 11 C 0.000000 0.411522 -0.020325 0.004633 0.000045 -0.006224 12 C 0.000000 -0.038493 0.417020 0.000955 -0.000474 0.019390 13 C -0.000081 -0.005880 -0.006631 0.132771 -0.002998 -0.034857 14 C -0.000249 0.016033 0.048594 0.519538 0.009088 -0.199088 15 C 0.000489 0.008871 0.016932 0.151137 0.030192 -0.132918 16 C 0.000501 -0.001458 0.012641 0.298965 0.053755 0.081545 17 C 0.000018 -0.003623 0.002827 -0.713035 -0.061918 0.056358 18 C -0.000168 -0.001502 0.004789 -0.132984 0.311021 0.042221 19 C -0.000046 -0.003531 -0.004749 0.137684 0.006060 0.063557 20 C -0.000044 -0.000729 -0.014272 0.043629 -0.124804 -0.078930 21 C 0.000847 0.003489 0.003002 -0.193569 -0.010694 0.225444 22 C -0.010368 0.000036 0.004871 -0.003770 0.001896 0.046660 23 C 0.028009 0.000063 -0.000150 0.046579 0.001435 -0.119787 24 C 0.053415 0.000063 0.000255 -0.101573 -0.005068 0.004137 25 C -1.119345 0.000006 -0.000025 -0.014848 -0.001176 0.014720 26 C -0.358223 0.000001 -0.000008 -0.007655 -0.000633 -0.003672 27 C 0.653733 0.000000 -0.000002 -0.000140 -0.000059 -0.000413 28 C -4.189391 0.000000 0.000000 -0.000213 0.000052 0.001982 29 C 0.168315 0.000000 0.000000 0.003976 0.000609 -0.013756 30 C -0.302860 0.000003 0.000037 0.004186 0.000858 0.024569 31 C 12.069441 0.000000 0.000000 0.000020 0.000015 -0.000415 32 H 0.000000 0.570547 0.002016 0.000724 0.000027 -0.000423 33 H 0.000000 0.002016 0.545631 -0.000649 0.000060 0.006049 34 H 0.000020 0.000724 -0.000649 0.886360 0.001907 -0.012146 35 H 0.000015 0.000027 0.000060 0.001907 0.629284 0.001311 36 H -0.000415 -0.000423 0.006049 -0.012146 0.001311 0.785041 37 H 0.003577 -0.000005 0.000002 0.005529 0.000057 -0.002126 38 H 0.017973 0.000000 0.000000 -0.001632 -0.000001 0.001133 39 H -0.065603 0.000000 0.000000 0.000054 0.000000 -0.000069 40 H -0.041142 0.000000 0.000000 -0.000029 0.000013 0.000407 41 H 0.021735 0.000001 -0.000015 0.000471 -0.000384 -0.008580 42 H 0.000008 0.001601 -0.030790 0.007738 -0.000204 -0.052936 43 H -0.000002 0.000212 -0.000173 -0.006387 -0.000106 -0.011344 37 38 39 40 41 42 1 S -0.273646 0.035928 -0.000339 0.000185 0.004287 -0.012558 2 F 0.000093 0.000012 0.000000 -0.000001 0.000011 0.000017 3 F -0.000002 0.000000 0.000000 -0.000001 0.000026 -0.037313 4 O 0.001100 0.000081 -0.000002 0.000004 -0.000401 0.017065 5 H 0.000684 0.000027 0.000000 0.000003 -0.000191 -0.016493 6 N 0.000002 0.000000 0.000000 0.000000 -0.000001 -0.002638 7 N -0.000024 -0.000006 0.000000 0.000000 0.000046 0.007430 8 N -0.000046 0.000005 0.000000 0.000000 0.000019 0.024021 9 N 0.021563 0.002152 -0.000266 0.001476 -0.037932 0.005849 10 N -0.000013 0.000010 -0.003794 -0.003384 -0.000279 0.000000 11 C -0.000016 -0.000001 0.000000 0.000000 0.000020 0.018552 12 C -0.000019 0.000004 0.000000 0.000000 -0.000061 -0.020185 13 C -0.002442 -0.000531 0.000018 -0.000060 0.003727 0.507277 14 C 0.005713 -0.008531 0.000321 0.000559 0.003979 -0.104878 15 C 0.008813 -0.002954 0.000148 0.000136 -0.005913 -0.093390 16 C 0.004091 0.002175 -0.000108 0.000122 -0.009506 -0.126561 17 C -0.012172 0.002841 -0.000100 0.000168 -0.004255 -0.030633 18 C -0.000675 0.000316 -0.000010 0.000087 -0.001736 -0.002033 19 C 0.000462 -0.000139 0.000002 -0.000003 -0.002069 0.001654 20 C 0.001675 -0.000790 0.000040 -0.000210 0.011335 0.196254 21 C 0.008859 -0.002991 0.000431 0.000810 -0.001947 -0.018008 22 C 0.074997 -0.036310 0.002798 0.007964 -0.008676 -0.067674 23 C 0.599509 -0.076379 0.012120 0.000848 -0.017929 0.007266 24 C -0.246460 0.086377 -0.005425 -0.008057 0.063452 -0.004857 25 C -0.043620 -0.030915 0.063012 0.036755 -0.068384 -0.000518 26 C -0.004570 0.411391 -0.030991 -0.014315 -0.017604 0.000572 27 C -0.028810 -0.020543 0.272955 0.040043 -0.013352 0.000167 28 C 0.004300 -0.001095 0.033028 0.028792 -0.011188 -0.000065 29 C 0.029560 -0.065659 0.036936 0.277492 0.037365 0.000125 30 C -0.024411 0.033741 -0.023282 -0.034459 0.370711 -0.001685 31 C 0.003577 0.017973 -0.065603 -0.041142 0.021735 0.000008 32 H -0.000005 0.000000 0.000000 0.000000 0.000001 0.001601 33 H 0.000002 0.000000 0.000000 0.000000 -0.000015 -0.030790 34 H 0.005529 -0.001632 0.000054 -0.000029 0.000471 0.007738 35 H 0.000057 -0.000001 0.000000 0.000013 -0.000384 -0.000204 36 H -0.002126 0.001133 -0.000069 0.000407 -0.008580 -0.052936 37 H 0.772723 -0.056315 0.003324 -0.000151 -0.002463 -0.000069 38 H -0.056315 0.593153 -0.007385 0.001310 -0.002313 -0.000020 39 H 0.003324 -0.007385 0.515821 -0.001648 0.001077 0.000001 40 H -0.000151 0.001310 -0.001648 0.516647 -0.010745 -0.000001 41 H -0.002463 -0.002313 0.001077 -0.010745 0.574047 0.000384 42 H -0.000069 -0.000020 0.000001 -0.000001 0.000384 0.630114 43 H 0.000055 0.000003 0.000000 -0.000005 0.000200 -0.009668 43 1 S 0.002622 2 F -0.000021 3 F -0.003916 4 O 0.017997 5 H -0.006707 6 N 0.002159 7 N -0.009459 8 N -0.035436 9 N -0.003693 10 N 0.000000 11 C 0.010593 12 C -0.037980 13 C 0.359443 14 C -0.081532 15 C -0.069549 16 C -0.001743 17 C 0.008663 18 C 0.001273 19 C -0.037391 20 C 0.013846 21 C 0.092190 22 C 0.034626 23 C -0.001436 24 C 0.006427 25 C 0.000978 26 C 0.000145 27 C 0.000019 28 C -0.000003 29 C -0.000162 30 C -0.000159 31 C -0.000002 32 H 0.000212 33 H -0.000173 34 H -0.006387 35 H -0.000106 36 H -0.011344 37 H 0.000055 38 H 0.000003 39 H 0.000000 40 H -0.000005 41 H 0.000200 42 H -0.009668 43 H 0.514958 Mulliken charges: 1 1 S -0.373078 2 F -0.268351 3 F -0.205253 4 O -0.452074 5 H 0.447409 6 N -0.399554 7 N -0.194893 8 N 0.386660 9 N -0.060054 10 N -0.318933 11 C 0.128730 12 C 0.095744 13 C -0.299698 14 C -0.253504 15 C 0.587206 16 C -0.012296 17 C -0.113061 18 C 0.248972 19 C -0.217644 20 C -0.205374 21 C -0.483584 22 C 0.486737 23 C 0.390052 24 C -0.346833 25 C 0.712985 26 C -0.283740 27 C -0.422467 28 C 0.776003 29 C -0.537106 30 C -0.010156 31 C -0.706707 32 H 0.102936 33 H 0.105226 34 H 0.107512 35 H 0.159720 36 H 0.163323 37 H 0.151363 38 H 0.125881 39 H 0.196935 40 H 0.200393 41 H 0.133033 42 H 0.207079 43 H 0.250463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.373078 2 F -0.268351 3 F -0.205253 4 O -0.004665 6 N -0.399554 7 N -0.194893 8 N 0.386660 9 N -0.060054 10 N -0.318933 11 C 0.231665 12 C 0.200970 13 C 0.157844 14 C -0.253504 15 C 0.587206 16 C 0.095215 17 C -0.113061 18 C 0.408692 19 C -0.217644 20 C -0.205374 21 C -0.320261 22 C 0.486737 23 C 0.541415 24 C -0.346833 25 C 0.712985 26 C -0.157858 27 C -0.225532 28 C 0.776003 29 C -0.336713 30 C 0.122877 31 C -0.706707 Electronic spatial extent (au): = 99998.7538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3983 Y= -6.0154 Z= -2.4609 Tot= 7.3342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.4655 YY= -268.8521 ZZ= -304.1374 XY= 25.1766 XZ= 35.6492 YZ= -75.2878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 84.0195 YY= -24.3671 ZZ= -59.6524 XY= 25.1766 XZ= 35.6492 YZ= -75.2878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -962.0388 YYY= -5128.3302 ZZZ= -6519.8901 XYY= -194.7166 XXY= -1203.0861 XXZ= -1084.9325 XZZ= -110.5713 YZZ= -3083.1295 YYZ= -2225.6864 XYZ= 323.6346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7457.1750 YYYY= -75571.0123 ZZZZ= -121754.1349 XXXY= -6858.3839 XXXZ= -3824.0946 YYYX= -7041.6304 YYYZ= -39422.4034 ZZZX= -2253.2051 ZZZY= -61317.0666 XXYY= -10791.9534 XXZZ= -12371.4325 YYZZ= -41169.5556 XXYZ= -8233.2202 YYXZ= 1182.3033 ZZXY= 43.5399 N-N= 2.866378168475D+03 E-N=-9.844524999323D+03 KE= 1.749089894105D+03 1\1\GINC-JACEK-WORKSTATION\SP\RM062X TD-FC\6-311++G(2d,3p)\C21H13F2N5O 1S1\JACOL\08-Jun-2023\0\\# M062X/6-311++G(2d,3p) TD=(NStates=10) nosym m scrf=(cpcm, solvent=methanol)\\isavuconazole_2113413_M06L_methanol_U V\\0,1\S,0,1.645174,5.30163,7.296138\F,0,-1.111921,7.922317,3.842342\F ,0,3.888793,9.620156,3.882894\O,0,3.114706,5.624689,4.903609\H,0,3.257 009,5.387651,3.965564\N,0,5.257031,7.456375,0.950434\N,0,4.350004,6.05 2624,2.458229\N,0,4.951463,7.088143,3.082311\N,0,2.054003,7.542745,8.4 79278\N,0,-0.390197,9.412809,15.447073\C,0,4.5565,6.319406,1.181197\C, 0,5.483754,7.914257,2.169953\C,0,4.939326,7.173552,4.534685\C,0,3.5394 25,6.927148,5.063155\C,0,2.419406,8.00565,4.927134\C,0,1.06341,7.50980 5,4.594776\C,0,0.117124,8.360841,4.154742\C,0,0.345882,9.792143,4.2567 67\C,0,1.633589,10.180286,4.202825\C,0,2.659027,9.344703,4.365066\C,0, 3.075013,7.57803,6.296458\C,0,2.295505,6.9181,7.364549\C,0,1.007677,5. 523138,8.871734\C,0,1.323215,6.765209,9.351007\C,0,0.953174,7.318333,1 0.667594\C,0,0.29846,6.535098,11.627726\C,0,-0.050288,7.068913,12.8579 29\C,0,0.258107,8.404368,13.144483\C,0,0.915296,9.196471,12.196899\C,0 ,1.25837,8.65194,10.968423\C,0,-0.101033,8.962922,14.419934\H,0,4.1887 56,5.671943,0.398435\H,0,6.011277,8.818248,2.437756\H,0,0.834154,6.458 999,4.721743\H,0,-0.48532,10.428196,4.55601\H,0,3.702295,8.371929,6.68 9591\H,0,0.443051,4.73474,9.347428\H,0,0.061321,5.49739,11.420279\H,0, -0.55646,6.45933,13.597793\H,0,1.151887,10.229543,12.425664\H,0,1.7668 23,9.255961,10.226577\H,0,5.32577,8.148574,4.820401\H,0,5.584445,6.391 695,4.944416\\Version=ES64L-G09RevD.01\HF=-1754.6630543\RMSD=4.339e-09 \PG=C01 [X(C21H13F2N5O1S1)]\\@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 1 days 18 hours 16 minutes 29.0 seconds. File lengths (MBytes): RWF= 2020 Int= 0 D2E= 0 Chk= 311 Scr= 1 Normal termination of Gaussian 09 at Thu Jun 8 22:30:38 2023.