Entering Gaussian System, Link 0=g09 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_methanol_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_methanol_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-6115.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= 6117. 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 9-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_methanol_UV.chk ---------------------------------------------------------------------- # APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=meth anol) ---------------------------------------------------------------------- 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=-44/1,2,8,3; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.76175 -1.63312 2.62714 F -3.56262 -1.01788 1.7515 F -6.95365 -0.90619 -1.4807 O -0.76991 0.27556 -1.20363 N -2.13875 1.98618 0.76399 N 1.55632 -1.06844 0.25764 N -1.85526 2.69669 -0.34937 N -3.72639 3.48613 0.63154 N 8.61357 0.9281 -1.74583 C -1.49781 -0.21616 -0.10179 C -0.87309 -1.58256 0.30507 C -1.38178 0.79373 1.06804 C -2.97174 -0.41864 -0.46632 C -0.80228 -2.53625 -0.88887 C 0.4893 -1.406 0.91428 C -3.93433 -0.80331 0.46779 C -3.41779 -0.2083 -1.77219 C 2.65589 -0.96424 1.07797 C -5.2745 -0.9738 0.15892 C -4.75236 -0.36822 -2.13418 C -3.26088 2.45888 1.3253 C 2.41183 -1.23373 2.40234 C -5.66037 -0.74857 -1.15595 C 3.94302 -0.57213 0.49162 C -2.83615 3.58463 -0.38337 C 5.13956 -0.64514 1.22176 C 3.98285 -0.10914 -0.83283 C 6.34245 -0.25884 0.6525 C 5.18036 0.27832 -1.41394 C 6.36781 0.20643 -0.67125 C 7.60554 0.604 -1.26352 H -1.5311 -2.0089 1.06915 H -0.33126 1.06373 1.19845 H -1.7653 0.38352 2.00084 H -0.13375 -2.13524 -1.65211 H -1.79401 -2.67482 -1.32744 H -0.42451 -3.51129 -0.57039 H -0.98537 1.22522 -1.2781 H -2.68636 0.08296 -2.51784 H -5.98873 -1.26923 0.91875 H -5.08882 -0.20298 -3.15195 H -3.68696 2.036 2.22402 H 3.09512 -1.20938 3.23991 H -2.90065 4.32806 -1.16578 H 5.13722 -1.01769 2.24109 H 3.05737 -0.05577 -1.39609 H 7.26411 -0.31965 1.22221 H 5.204 0.63825 -2.43759 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633117 2.627140 2 9 0 -3.562619 -1.017883 1.751503 3 9 0 -6.953654 -0.906185 -1.480704 4 8 0 -0.769906 0.275555 -1.203630 5 7 0 -2.138748 1.986181 0.763993 6 7 0 1.556315 -1.068443 0.257637 7 7 0 -1.855257 2.696687 -0.349365 8 7 0 -3.726385 3.486133 0.631537 9 7 0 8.613570 0.928095 -1.745834 10 6 0 -1.497814 -0.216164 -0.101789 11 6 0 -0.873092 -1.582562 0.305073 12 6 0 -1.381776 0.793730 1.068041 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802277 -2.536246 -0.888866 15 6 0 0.489298 -1.406000 0.914284 16 6 0 -3.934334 -0.803306 0.467789 17 6 0 -3.417790 -0.208302 -1.772193 18 6 0 2.655891 -0.964235 1.077973 19 6 0 -5.274497 -0.973796 0.158915 20 6 0 -4.752357 -0.368215 -2.134180 21 6 0 -3.260877 2.458880 1.325299 22 6 0 2.411827 -1.233728 2.402343 23 6 0 -5.660372 -0.748569 -1.155948 24 6 0 3.943023 -0.572128 0.491624 25 6 0 -2.836146 3.584632 -0.383370 26 6 0 5.139556 -0.645140 1.221758 27 6 0 3.982846 -0.109139 -0.832834 28 6 0 6.342451 -0.258839 0.652496 29 6 0 5.180361 0.278321 -1.413938 30 6 0 6.367813 0.206434 -0.671252 31 6 0 7.605535 0.604000 -1.263516 32 1 0 -1.531103 -2.008900 1.069151 33 1 0 -0.331257 1.063733 1.198446 34 1 0 -1.765296 0.383515 2.000837 35 1 0 -0.133750 -2.135241 -1.652107 36 1 0 -1.794006 -2.674816 -1.327435 37 1 0 -0.424509 -3.511287 -0.570392 38 1 0 -0.985366 1.225221 -1.278100 39 1 0 -2.686364 0.082955 -2.517841 40 1 0 -5.988727 -1.269225 0.918745 41 1 0 -5.088819 -0.202979 -3.151953 42 1 0 -3.686956 2.036002 2.224016 43 1 0 3.095119 -1.209377 3.239906 44 1 0 -2.900654 4.328064 -1.165784 45 1 0 5.137216 -1.017689 2.241094 46 1 0 3.057371 -0.055766 -1.396091 47 1 0 7.264107 -0.319652 1.222210 48 1 0 5.203997 0.638251 -2.437585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454821 0.000000 3 F 8.770991 4.686017 0.000000 4 O 4.545745 4.266736 6.301747 0.000000 5 N 4.998353 3.467994 6.048782 2.944743 0.000000 6 N 2.562174 5.332699 8.687216 3.058257 4.820852 7 N 5.869882 4.596386 6.344625 2.787407 1.350834 8 N 7.094541 4.644061 5.845450 4.734598 2.188148 9 N 9.345254 12.817089 15.677160 9.421752 11.091939 10 C 3.815815 2.888055 5.669544 1.409146 2.451673 11 C 2.840293 3.105572 6.373360 2.395711 3.814239 12 C 3.593756 2.916357 6.358588 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826789 14 C 3.952736 4.110531 6.391151 2.829549 4.997043 15 C 1.749197 4.155671 7.834751 2.983083 4.293729 16 C 5.234940 1.353565 3.594927 3.737805 3.330631 17 C 6.233201 3.618402 3.615846 2.751122 3.589421 18 C 2.536747 6.255109 9.944524 4.298706 5.638448 19 C 6.554627 2.338548 2.347869 4.869163 4.354366 20 C 7.394291 4.115347 2.358421 4.140082 4.557800 21 C 5.883941 3.515762 5.730089 4.167412 1.340777 22 C 1.712541 6.013667 10.143844 5.040278 5.810313 23 C 7.505854 3.595326 1.342716 4.996775 4.854572 24 C 3.975754 7.623690 11.078774 5.079779 6.603565 25 C 7.016619 5.125289 6.190755 3.986498 2.087547 26 C 4.702805 8.726249 12.394240 6.453830 7.752877 27 C 4.966828 8.027369 10.984628 4.782691 6.664393 28 C 6.077176 9.994717 13.481692 7.369966 8.774012 29 C 6.285541 9.388283 12.191876 5.953983 7.824930 30 C 6.759532 10.294764 13.392334 7.157879 8.808462 31 C 8.184087 11.681118 14.638914 8.382092 10.048496 32 H 2.797449 2.361096 6.092766 3.311146 4.052533 33 H 3.241733 3.883387 7.410436 2.565854 2.075255 34 H 3.293179 2.292696 6.379930 3.357241 2.058589 35 H 4.400682 4.958850 6.931886 2.533331 5.181088 36 H 4.822416 3.918326 5.456511 3.125508 5.120333 37 H 3.893449 4.632062 7.088368 3.854927 5.911121 38 H 5.145232 4.566426 6.340694 0.976644 2.465663 39 H 6.426914 4.495216 4.501535 2.331750 3.833091 40 H 6.972803 2.577336 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600996 4.762139 5.369355 42 H 5.780652 3.092724 5.749150 4.832920 2.128637 43 H 2.449417 6.824770 11.106481 6.073587 6.613252 44 H 7.958339 6.126003 6.627469 4.578684 3.128731 45 H 4.435367 8.713600 12.651219 6.959360 8.009040 46 H 4.893291 7.393057 10.047437 3.846409 5.986248 47 H 6.780830 10.862121 14.484284 8.413343 9.692291 48 H 7.109437 9.856206 12.292656 6.110786 8.122987 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985047 2.255330 0.000000 9 N 7.602954 10.708613 12.824583 0.000000 10 C 3.191124 2.945125 4.383070 10.307876 0.000000 11 C 2.483664 4.439021 5.825764 10.025287 1.556553 12 C 3.571669 2.419601 3.596771 10.384743 1.549791 13 C 4.631380 3.311420 4.125779 11.733301 1.531781 14 C 3.005307 5.365018 6.865208 10.069470 2.546771 15 C 1.297557 4.891399 6.464124 8.861604 2.529175 16 C 5.501062 4.152138 4.297597 12.858762 2.570172 17 C 5.440751 3.592340 4.418371 12.084938 2.544920 18 C 1.375819 5.982483 7.793493 6.859208 4.382318 19 C 6.832181 5.042023 4.744575 14.146507 3.860739 20 C 6.783100 4.579561 4.853639 13.434256 3.840024 21 C 6.065249 2.199277 1.324104 12.360326 3.507254 22 C 2.314948 6.420908 7.942952 7.768041 4.753042 23 C 7.360782 5.196082 4.986793 14.384178 4.326846 24 C 2.448970 6.709133 8.678069 5.391743 5.484666 25 C 6.430841 1.323535 1.353611 11.832561 4.039365 26 C 3.734746 7.909718 9.799015 4.832230 6.781628 27 C 2.827975 6.495371 8.631489 4.832497 5.530236 28 C 4.870161 8.771618 10.742752 3.509812 7.876581 29 C 4.212083 7.515433 9.685254 3.509884 6.823802 30 C 5.063463 8.597898 10.693293 2.592093 7.897529 31 C 6.457866 9.732502 11.845266 1.163530 9.213753 32 H 3.327937 4.925425 5.933478 10.929980 2.141521 33 H 2.999037 2.717505 4.209074 9.417914 2.165549 34 H 4.022441 3.298834 3.917536 11.047849 2.202770 35 H 2.764326 5.292282 7.051376 9.268679 2.819045 36 H 4.039497 5.460166 6.747515 11.021509 2.763134 37 H 3.252197 6.374546 7.830128 10.137882 3.497057 38 H 3.752269 1.945372 4.033810 9.614917 1.929741 39 H 5.198973 3.496373 4.752036 11.357762 2.709138 40 H 7.576611 5.867038 5.273908 15.005175 4.724270 41 H 7.518786 5.168993 5.457158 13.820708 4.711581 42 H 6.402821 3.227060 2.154164 12.972668 3.908192 43 H 3.358825 7.255786 8.682414 7.738197 5.766145 44 H 7.142338 2.102566 2.149661 12.019717 4.873403 45 H 4.093840 8.330771 10.071669 5.636196 7.082031 46 H 2.452244 5.727613 7.916797 5.653464 4.738212 47 H 5.836949 9.732983 11.645764 3.491018 8.861994 48 H 4.845886 7.644010 9.863147 3.491091 7.148443 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520734 2.520341 0.000000 14 C 1.529712 3.905643 3.060943 0.000000 15 C 1.502804 2.891949 3.854836 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827973 4.486771 17 C 3.560774 3.635430 1.395886 3.611163 4.890499 18 C 3.665164 4.403782 5.861126 4.277686 2.217223 19 C 4.445709 4.370805 2.449855 4.851788 5.829126 20 C 4.740600 4.792197 2.440261 4.674858 6.151835 21 C 4.803710 2.523871 3.402006 5.991538 5.400930 22 C 3.912917 4.503595 6.154384 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183455 6.522003 24 C 4.924504 5.527324 6.982494 5.318024 3.578016 25 C 5.570227 3.465677 4.006430 6.469722 6.135869 26 C 6.153942 6.679951 8.288191 6.583038 4.722113 27 C 5.200571 5.762609 6.971115 5.365761 4.115720 28 C 7.344182 7.806681 9.382511 7.655685 5.970252 29 C 6.562178 7.034736 8.236537 6.632454 5.501239 30 C 7.522262 7.964056 9.362694 7.679833 6.298477 31 C 8.895428 9.286760 10.656460 8.982918 7.708680 32 H 1.094787 2.806606 2.638569 2.154788 2.114117 33 H 2.845097 1.092473 3.455585 4.187909 2.617946 34 H 2.745378 1.088794 2.861093 4.219336 3.076712 35 H 2.163940 4.187558 3.522357 1.090995 2.739771 36 H 2.169374 4.235452 2.686801 1.093193 3.442190 37 H 2.165097 4.704678 4.007953 1.093087 2.733412 38 H 3.225320 2.418202 2.703140 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614354 4.907270 40 H 5.161831 5.049957 3.426965 5.636671 6.479470 41 H 5.623756 5.704730 3.426533 5.379604 7.006920 42 H 4.969324 2.862407 3.711433 6.238338 5.568112 43 H 4.949668 5.363956 7.153197 5.830698 3.498211 44 H 6.419496 4.448425 4.798492 7.183218 6.978391 45 H 6.339642 6.866917 8.569959 6.883331 4.849160 46 H 4.546824 5.147778 6.111168 4.615944 3.708903 47 H 8.285535 8.718640 10.374661 8.627658 6.868261 48 H 7.027460 7.462305 8.476181 6.967876 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620369 6.751628 0.000000 19 C 1.385824 2.786130 7.983471 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439582 4.090591 6.840105 4.147093 4.710093 22 C 6.648422 7.243113 1.373372 8.011249 8.523772 23 C 2.370385 2.387639 8.613776 1.388701 1.387839 24 C 7.880785 7.709657 1.467740 9.232264 9.085486 25 C 4.602661 4.080868 7.279436 5.197970 4.728869 26 C 9.106534 9.076494 2.508204 10.473307 10.449352 27 C 8.053274 7.460673 2.478544 9.350380 8.835406 28 C 10.292855 10.057036 3.777478 11.649389 11.439943 29 C 9.369551 8.619359 3.758526 10.646395 9.979762 30 C 10.413992 9.856069 4.267156 11.731390 11.230697 31 C 11.753574 11.064912 5.695692 13.054041 12.426615 32 H 2.755107 3.856809 4.315359 3.989106 4.830078 33 H 4.123331 4.468720 3.612509 5.446813 5.718653 34 H 2.909211 4.161339 4.713279 4.189208 5.156161 35 H 4.551093 3.809519 4.075131 5.572794 4.968532 36 H 3.362497 2.986331 5.339818 4.149280 3.837067 37 H 4.553005 4.616684 4.323592 5.522059 5.572666 38 H 3.982394 2.866322 4.858348 5.029645 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149204 40 H 2.154292 3.869938 8.651462 1.083856 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084607 42 H 3.347716 4.591191 7.109609 3.980429 5.090109 43 H 7.567215 8.278966 2.219678 8.921798 9.548363 44 H 5.483431 4.605842 7.994878 5.958161 5.140198 45 H 9.245734 9.484182 2.740927 10.617964 10.833674 46 H 7.274394 6.487868 2.665989 8.525306 7.850748 47 H 11.234240 11.094222 4.655314 12.600599 12.476503 48 H 9.696823 8.688763 4.628170 10.915097 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853827 0.000000 23 C 4.711888 8.834999 0.000000 24 C 7.859911 2.536360 9.745297 0.000000 25 C 2.089800 7.649707 5.229700 8.000088 0.000000 26 C 8.956167 3.029971 11.059052 1.403609 9.169473 27 C 7.982718 3.768179 9.669795 1.403615 7.768180 28 C 10.003128 4.411596 12.148171 2.425136 10.004595 29 C 9.138531 4.951270 10.892316 2.425992 8.732591 30 C 10.088181 5.212569 12.075769 2.799651 9.808566 31 C 11.323491 6.617429 13.335115 4.228213 10.894380 32 H 4.797790 4.233791 4.856991 5.688928 5.924572 33 H 3.247337 3.775209 6.101400 4.630886 3.889928 34 H 2.645799 4.497226 5.139895 5.981294 4.132592 35 H 6.304746 4.871473 5.719492 4.864050 6.452099 36 H 5.961841 5.803190 4.323034 6.375247 6.415450 37 H 6.876156 4.697790 5.948928 5.370463 7.496868 38 H 3.671178 5.579696 5.076066 5.536371 3.129337 39 H 4.554647 7.206484 3.375042 7.309910 4.103674 40 H 4.637372 8.530629 2.164082 9.965342 5.932470 41 H 5.520204 9.390013 2.146713 9.746081 5.204381 42 H 1.080769 6.922289 4.803370 8.247430 3.149697 43 H 7.584228 1.081200 9.807879 2.945858 8.443373 44 H 3.135140 8.478651 5.778265 8.578741 1.081214 45 H 9.135271 2.738689 11.322554 2.164548 9.573070 46 H 7.324593 4.028948 8.748525 2.148133 7.000832 47 H 10.886053 5.076699 13.148451 3.409853 10.946983 48 H 9.440767 5.892828 11.027256 3.411061 8.805956 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717256 3.717248 2.451729 2.451563 1.428563 32 H 6.810347 6.134352 8.076458 7.512713 8.386273 33 H 5.731543 4.910521 6.825367 6.149744 7.007729 34 H 7.024392 6.427561 8.244162 7.740407 8.562644 35 H 6.187670 4.660757 7.125536 5.841385 6.979673 36 H 7.661087 6.340296 8.715446 7.574318 8.680292 37 H 6.510409 5.573891 7.606946 6.818157 7.743853 38 H 6.874752 5.163517 7.721822 6.239492 7.448183 39 H 8.704008 6.881461 9.575352 7.946202 9.241388 40 H 11.149887 10.190490 12.375367 11.514549 12.545507 41 H 11.133037 9.363879 12.047858 10.426332 11.729276 42 H 9.279028 8.530640 10.407928 9.744407 10.622066 43 H 2.927628 4.311124 4.259504 5.312226 5.292656 44 H 9.750800 8.196475 10.477634 9.042389 10.155633 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149190 3.398995 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878406 2.150588 3.413129 1.085339 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322576 3.301124 0.000000 34 H 9.925577 2.578087 1.778481 0.000000 35 H 8.218940 3.061667 4.289300 4.727586 0.000000 36 H 9.955204 2.501237 4.743043 4.520134 1.775670 37 H 9.049730 2.483912 4.905945 4.855761 1.774303 38 H 8.613345 4.033231 2.566557 3.473930 3.486809 39 H 10.381137 4.310104 4.507687 4.621380 3.490806 40 H 13.895150 4.521079 6.126001 4.662600 6.452908 41 H 12.859395 5.808305 6.570002 6.159629 5.525928 42 H 11.905203 4.726801 3.641128 2.544268 6.711846 43 H 6.626688 5.172364 4.590712 5.262721 5.934190 44 H 11.147117 6.857676 4.779879 5.184206 7.047452 45 H 4.583096 6.842692 5.943369 7.047394 6.647482 46 H 4.597680 5.562935 4.412222 5.915252 3.817462 47 H 2.673675 8.957271 7.720354 9.090150 8.141643 48 H 2.673387 8.041528 6.636324 8.266530 6.066364 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821817 0.000000 39 H 3.133476 4.671950 2.394812 0.000000 40 H 4.961521 6.181011 6.006830 4.954202 0.000000 41 H 4.504957 6.274165 4.731745 2.501129 4.303173 42 H 6.195795 7.016031 4.496751 5.225015 4.233959 43 H 6.849209 5.674940 6.556676 8.261194 9.375907 44 H 7.091624 8.242646 3.648092 4.460373 6.723920 45 H 7.970088 6.712322 7.409547 9.223193 11.207073 46 H 5.513619 4.974524 4.242472 5.853893 9.416095 47 H 9.700356 8.515561 8.757396 10.637760 13.290274 48 H 7.821822 7.237759 6.324330 7.910284 11.839784 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432907 7.586900 0.000000 44 H 5.409555 4.166841 9.274840 0.000000 45 H 11.589672 9.337630 2.281344 10.236760 0.000000 46 H 8.334575 7.935151 4.777521 7.400613 4.298856 47 H 13.105026 11.246266 4.716266 11.429180 2.459481 48 H 10.351814 10.135743 6.332061 8.995419 4.963530 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 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): 0.2865698 0.0628064 0.0601894 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 3111.1928012462 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1386695091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.23D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.36D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3065 372. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3345 2805. Error on total polarization charges = 0.02053 SCF Done: E(RAPFD) = -1794.65886545 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 0.13287094D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3065 372. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3345 2805. 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 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 16 New state 10 was old state 19 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 NNew 4 Iteration 8 Dimension 140 NMult 138 NNew 2 Iteration 9 Dimension 142 NMult 140 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -2.3274 -0.6517 1.1562 7.1781 0.7163 2 -0.5437 0.0286 -0.2749 0.3720 0.0417 3 0.7494 0.1476 -0.1424 0.6037 0.0711 4 0.4315 -0.0005 0.1468 0.2077 0.0250 5 0.6535 0.0576 -0.0161 0.4306 0.0524 6 -0.6154 -0.1511 0.2309 0.4549 0.0575 7 -0.3182 0.0413 -0.2398 0.1604 0.0205 8 0.4454 0.3399 -0.7387 0.8596 0.1118 9 -0.4661 0.0408 -0.0095 0.2190 0.0289 10 0.8470 -0.0712 0.4323 0.9093 0.1210 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3482 0.0973 -0.1733 0.1608 0.7160 2 0.0910 -0.0049 0.0465 0.0105 0.0415 3 -0.1322 -0.0262 0.0250 0.0188 0.0710 4 -0.0781 -0.0001 -0.0275 0.0068 0.0253 5 -0.1195 -0.0100 0.0026 0.0144 0.0526 6 0.1170 0.0289 -0.0438 0.0164 0.0577 7 0.0614 -0.0080 0.0473 0.0061 0.0211 8 -0.0874 -0.0664 0.1446 0.0329 0.1126 9 0.0921 -0.0073 0.0012 0.0085 0.0287 10 -0.1690 0.0132 -0.0872 0.0363 0.1214 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1114 1.6260 1.1644 2 -0.1820 0.4351 0.3157 3 0.1118 -0.5179 -0.4602 4 0.2589 -0.6651 -0.4084 5 -0.0606 -0.5318 -0.3887 6 -0.0821 0.7029 0.4828 7 -0.0379 0.1632 0.0817 8 0.0965 -1.9646 -0.8378 9 0.0016 0.0102 0.1851 10 0.2482 0.8727 0.0517 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.2065 -0.2858 -0.5149 0.6045 -1.2347 0.2730 2 0.4138 -0.0409 0.2060 -0.0547 0.0673 -0.1492 3 -1.2933 0.0860 -0.0300 -0.1651 0.4219 0.0047 4 0.8055 0.0626 -0.4818 -0.0585 0.5197 0.2623 5 -0.6434 0.0383 -0.1846 -0.1075 0.4155 0.1780 6 1.4131 -0.0956 0.0413 0.2456 -0.5023 -0.0006 7 -0.2075 0.0563 -0.1265 0.0165 -0.4108 -0.0348 8 -1.0074 0.1316 0.0039 -0.4813 1.3943 -0.0870 9 1.2636 -0.0504 0.0607 0.1004 0.2160 -0.0044 10 -1.0311 -0.0404 -0.1379 0.1828 -0.3945 0.1011 <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 -66.5167 86.9252 -42.9903 -7.5273 90.34 2 21.7698 -27.1533 -11.4237 -5.6024 93.94 3 18.0367 -45.6342 -23.3170 -16.9715 97.59 4 25.2720 -60.8369 0.5413 -11.6745 97.55 5 15.8479 -28.6073 57.5353 14.9253 81.63 6 5.3491 -37.3851 -6.9863 -13.0074 95.47 7 0.0992 -2.5409 3.3036 0.2873 89.08 8 58.5800 -94.8640 39.5460 1.0873 89.87 9 3.2770 -0.2775 -1.9643 0.3451 89.03 10 -6.6043 -84.3202 -32.8699 -41.2648 101.64 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) 1 183.2781 749.3035 -952.0473 -6.4885 2 -69.9561 -8.8000 61.3700 -5.7954 3 -59.2548 54.0698 -46.3552 -17.1801 4 -78.9931 -0.2274 42.3817 -12.2796 5 28.0127 21.6434 -4.4121 15.0813 6 -35.7428 75.0919 -78.8279 -13.1596 7 -8.5306 -4.7684 13.8558 0.1856 8 -30.3803 472.1947 -437.6443 1.3900 9 0.5278 -0.2951 1.2421 0.4916 10 -148.6555 43.9587 -15.8129 -40.1699 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8104 -0.0634 -0.2004 1.0742 0.7161 2 -0.0495 -0.0001 -0.0128 0.0624 0.0416 3 -0.0991 -0.0039 -0.0036 0.1065 0.0710 4 -0.0337 0.0000 -0.0040 0.0377 0.0251 5 -0.0781 -0.0006 0.0000 0.0787 0.0525 6 -0.0720 -0.0044 -0.0101 0.0865 0.0576 7 -0.0195 -0.0003 -0.0114 0.0312 0.0208 8 -0.0389 -0.0226 -0.1068 0.1683 0.1122 9 -0.0429 -0.0003 0.0000 0.0432 0.0288 10 -0.1432 -0.0009 -0.0377 0.1818 0.1212 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0729 eV 304.41 nm f=0.7163 =0.000 113 -> 114 0.69983 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1794.50918920 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 4.5748 eV 271.02 nm f=0.0417 =0.000 110 -> 114 0.37497 113 -> 115 0.54600 113 -> 117 0.17909 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8040 eV 258.09 nm f=0.0711 =0.000 108 -> 114 -0.13061 109 -> 114 -0.13612 112 -> 114 0.66313 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9141 eV 252.30 nm f=0.0250 =0.000 107 -> 114 0.14209 109 -> 114 -0.18454 110 -> 114 0.38735 112 -> 114 -0.13024 113 -> 115 -0.35816 113 -> 117 0.30508 113 -> 118 0.12976 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9627 eV 249.83 nm f=0.0524 =0.000 106 -> 114 0.13179 108 -> 114 0.34410 109 -> 114 0.48507 112 -> 114 0.16584 113 -> 115 -0.17575 113 -> 117 0.15297 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1637 eV 240.11 nm f=0.0575 =0.000 107 -> 114 0.11778 108 -> 114 0.12266 111 -> 114 0.66389 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2236 eV 237.35 nm f=0.0205 =0.000 111 -> 115 0.10437 111 -> 117 -0.14327 111 -> 118 0.20642 112 -> 116 0.37819 113 -> 116 0.48311 113 -> 117 0.12969 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3105 eV 233.47 nm f=0.1118 =0.000 107 -> 114 -0.30129 109 -> 114 0.19964 110 -> 114 0.36120 111 -> 114 0.17547 113 -> 115 -0.12562 113 -> 116 0.17016 113 -> 117 -0.33459 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3912 eV 229.97 nm f=0.0289 =0.000 107 -> 114 0.20561 108 -> 114 0.14088 109 -> 114 -0.10879 111 -> 117 0.11971 111 -> 118 -0.16283 112 -> 116 -0.34142 113 -> 116 0.41336 113 -> 118 0.17040 113 -> 120 -0.11723 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4321 eV 228.24 nm f=0.1210 =0.000 107 -> 114 -0.12894 108 -> 114 -0.30249 108 -> 115 0.11508 109 -> 114 0.23925 109 -> 115 0.11785 110 -> 114 -0.12840 112 -> 115 -0.13013 112 -> 116 -0.17192 113 -> 116 0.18825 113 -> 117 0.32599 113 -> 120 0.21775 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99137 -24.76301 -24.75729 -19.17796 -14.45884 Alpha occ. eigenvalues -- -14.39671 -14.36373 -14.36343 -14.36152 -10.30869 Alpha occ. eigenvalues -- -10.30508 -10.29384 -10.27916 -10.27846 -10.26126 Alpha occ. eigenvalues -- -10.25842 -10.25521 -10.25442 -10.25341 -10.24306 Alpha occ. eigenvalues -- -10.24054 -10.23385 -10.23186 -10.23114 -10.23081 Alpha occ. eigenvalues -- -10.22531 -10.22451 -10.22383 -10.21992 -10.21883 Alpha occ. eigenvalues -- -10.19120 -8.02458 -5.97031 -5.96674 -5.96433 Alpha occ. eigenvalues -- -1.27288 -1.26897 -1.12774 -1.06762 -1.00364 Alpha occ. eigenvalues -- -0.94604 -0.94257 -0.90709 -0.90557 -0.88274 Alpha occ. eigenvalues -- -0.85173 -0.83093 -0.82440 -0.79766 -0.79053 Alpha occ. eigenvalues -- -0.78968 -0.76981 -0.75173 -0.69674 -0.68103 Alpha occ. eigenvalues -- -0.66453 -0.66259 -0.66150 -0.64969 -0.62936 Alpha occ. eigenvalues -- -0.62331 -0.60935 -0.59489 -0.58104 -0.56898 Alpha occ. eigenvalues -- -0.56428 -0.55883 -0.54592 -0.53790 -0.52118 Alpha occ. eigenvalues -- -0.51933 -0.50922 -0.50049 -0.49629 -0.49542 Alpha occ. eigenvalues -- -0.48471 -0.47726 -0.46987 -0.46820 -0.45937 Alpha occ. eigenvalues -- -0.45724 -0.45444 -0.45187 -0.44903 -0.44264 Alpha occ. eigenvalues -- -0.43256 -0.42341 -0.42077 -0.41425 -0.41037 Alpha occ. eigenvalues -- -0.39783 -0.39655 -0.38983 -0.38653 -0.38220 Alpha occ. eigenvalues -- -0.38189 -0.38012 -0.37555 -0.37244 -0.36470 Alpha occ. eigenvalues -- -0.35627 -0.34789 -0.32463 -0.31589 -0.31346 Alpha occ. eigenvalues -- -0.31068 -0.30038 -0.29472 -0.29094 -0.28859 Alpha occ. eigenvalues -- -0.28146 -0.26895 -0.24477 Alpha virt. eigenvalues -- -0.07695 -0.04339 -0.03237 -0.02815 -0.02049 Alpha virt. eigenvalues -- -0.01697 -0.00407 -0.00113 0.00751 0.01101 Alpha virt. eigenvalues -- 0.01482 0.01563 0.01655 0.01898 0.02130 Alpha virt. eigenvalues -- 0.02445 0.03027 0.03228 0.03338 0.03544 Alpha virt. eigenvalues -- 0.03960 0.04068 0.04755 0.05243 0.05257 Alpha virt. eigenvalues -- 0.05641 0.05847 0.06013 0.06285 0.06861 Alpha virt. eigenvalues -- 0.07138 0.07348 0.07553 0.08027 0.08138 Alpha virt. eigenvalues -- 0.08295 0.08608 0.09002 0.09238 0.09778 Alpha virt. eigenvalues -- 0.09909 0.10123 0.10189 0.10722 0.11001 Alpha virt. eigenvalues -- 0.11157 0.11421 0.11557 0.11866 0.11966 Alpha virt. eigenvalues -- 0.12145 0.12329 0.12564 0.12791 0.12821 Alpha virt. eigenvalues -- 0.12997 0.13117 0.13279 0.13457 0.13667 Alpha virt. eigenvalues -- 0.13763 0.13910 0.14087 0.14196 0.14618 Alpha virt. eigenvalues -- 0.14727 0.14800 0.15052 0.15191 0.15405 Alpha virt. eigenvalues -- 0.15678 0.15925 0.16087 0.16482 0.16731 Alpha virt. eigenvalues -- 0.16794 0.16980 0.17015 0.17448 0.17584 Alpha virt. eigenvalues -- 0.17671 0.18030 0.18249 0.18409 0.18597 Alpha virt. eigenvalues -- 0.18697 0.19048 0.19257 0.19399 0.19612 Alpha virt. eigenvalues -- 0.19868 0.20095 0.20214 0.20567 0.20726 Alpha virt. eigenvalues -- 0.21047 0.21157 0.21462 0.21805 0.21914 Alpha virt. eigenvalues -- 0.21955 0.22361 0.22727 0.22955 0.23346 Alpha virt. eigenvalues -- 0.23538 0.23722 0.23922 0.24242 0.24355 Alpha virt. eigenvalues -- 0.24489 0.24776 0.24870 0.25157 0.25260 Alpha virt. eigenvalues -- 0.25587 0.25823 0.25902 0.26361 0.26469 Alpha virt. eigenvalues -- 0.26679 0.26824 0.26955 0.27234 0.27480 Alpha virt. eigenvalues -- 0.27631 0.27746 0.28032 0.28197 0.28353 Alpha virt. eigenvalues -- 0.28616 0.28867 0.29027 0.29190 0.29264 Alpha virt. eigenvalues -- 0.29725 0.29873 0.30057 0.30354 0.30690 Alpha virt. eigenvalues -- 0.30827 0.30991 0.31160 0.31560 0.31874 Alpha virt. eigenvalues -- 0.32016 0.32125 0.32818 0.32938 0.33378 Alpha virt. eigenvalues -- 0.33486 0.33684 0.34322 0.34610 0.34931 Alpha virt. eigenvalues -- 0.35069 0.35411 0.35638 0.35877 0.36248 Alpha virt. eigenvalues -- 0.36285 0.36664 0.36708 0.37405 0.37521 Alpha virt. eigenvalues -- 0.37919 0.38241 0.38572 0.38706 0.39138 Alpha virt. eigenvalues -- 0.39522 0.39735 0.39930 0.39999 0.40354 Alpha virt. eigenvalues -- 0.40546 0.41168 0.41323 0.41704 0.41855 Alpha virt. eigenvalues -- 0.41951 0.42571 0.42599 0.43057 0.43471 Alpha virt. eigenvalues -- 0.43838 0.44103 0.44562 0.44712 0.44851 Alpha virt. eigenvalues -- 0.45388 0.45766 0.46253 0.46463 0.46574 Alpha virt. eigenvalues -- 0.46889 0.46947 0.47190 0.48090 0.48298 Alpha virt. eigenvalues -- 0.48434 0.48729 0.49215 0.49318 0.49626 Alpha virt. eigenvalues -- 0.50308 0.50479 0.50846 0.51062 0.51596 Alpha virt. eigenvalues -- 0.52305 0.52378 0.52756 0.53236 0.53653 Alpha virt. eigenvalues -- 0.54199 0.54267 0.54653 0.55091 0.55298 Alpha virt. eigenvalues -- 0.55861 0.56026 0.56165 0.56562 0.57188 Alpha virt. eigenvalues -- 0.57338 0.57659 0.57833 0.58582 0.58986 Alpha virt. eigenvalues -- 0.59219 0.59340 0.59604 0.60092 0.60275 Alpha virt. eigenvalues -- 0.60463 0.60861 0.61395 0.61705 0.61862 Alpha virt. eigenvalues -- 0.62136 0.62699 0.62942 0.63070 0.63312 Alpha virt. eigenvalues -- 0.63948 0.64181 0.64402 0.64645 0.64955 Alpha virt. eigenvalues -- 0.65539 0.65826 0.66293 0.66419 0.66770 Alpha virt. eigenvalues -- 0.66944 0.67935 0.68177 0.68422 0.68454 Alpha virt. eigenvalues -- 0.68926 0.69153 0.69644 0.69830 0.70166 Alpha virt. eigenvalues -- 0.70514 0.70615 0.70881 0.71604 0.71902 Alpha virt. eigenvalues -- 0.72263 0.72297 0.72739 0.72955 0.73523 Alpha virt. eigenvalues -- 0.73909 0.74174 0.74393 0.74633 0.75144 Alpha virt. eigenvalues -- 0.75456 0.75555 0.76070 0.76408 0.76700 Alpha virt. eigenvalues -- 0.76871 0.77120 0.77292 0.77674 0.77853 Alpha virt. eigenvalues -- 0.78374 0.78504 0.78848 0.79375 0.79581 Alpha virt. eigenvalues -- 0.80064 0.80333 0.80876 0.81560 0.81747 Alpha virt. eigenvalues -- 0.81890 0.82098 0.82781 0.83065 0.83262 Alpha virt. eigenvalues -- 0.83725 0.83942 0.84148 0.84653 0.84970 Alpha virt. eigenvalues -- 0.85327 0.85757 0.85973 0.86592 0.86824 Alpha virt. eigenvalues -- 0.86989 0.87635 0.87958 0.88210 0.88585 Alpha virt. eigenvalues -- 0.89056 0.89164 0.89482 0.89815 0.90008 Alpha virt. eigenvalues -- 0.90181 0.90663 0.90846 0.91238 0.91473 Alpha virt. eigenvalues -- 0.91734 0.91919 0.92387 0.92685 0.92824 Alpha virt. eigenvalues -- 0.93634 0.93899 0.94189 0.94240 0.94691 Alpha virt. eigenvalues -- 0.95306 0.95450 0.96175 0.96191 0.96489 Alpha virt. eigenvalues -- 0.96657 0.97391 0.97747 0.97961 0.98188 Alpha virt. eigenvalues -- 0.98579 0.99043 0.99284 0.99718 1.00518 Alpha virt. eigenvalues -- 1.01129 1.01409 1.01699 1.02181 1.02475 Alpha virt. eigenvalues -- 1.02799 1.03414 1.03624 1.04236 1.04696 Alpha virt. eigenvalues -- 1.05081 1.05645 1.05828 1.06147 1.06745 Alpha virt. eigenvalues -- 1.07274 1.07523 1.08291 1.08469 1.09081 Alpha virt. eigenvalues -- 1.09799 1.10005 1.10577 1.11125 1.11471 Alpha virt. eigenvalues -- 1.11986 1.12351 1.12559 1.12970 1.13679 Alpha virt. eigenvalues -- 1.14066 1.14600 1.15179 1.15605 1.16024 Alpha virt. eigenvalues -- 1.16772 1.17428 1.18472 1.18843 1.19190 Alpha virt. eigenvalues -- 1.19552 1.20438 1.20607 1.20968 1.21373 Alpha virt. eigenvalues -- 1.21741 1.22081 1.22449 1.23084 1.23327 Alpha virt. eigenvalues -- 1.23972 1.24718 1.24900 1.25332 1.26136 Alpha virt. eigenvalues -- 1.26711 1.27553 1.28092 1.28316 1.28939 Alpha virt. eigenvalues -- 1.29146 1.29640 1.30129 1.30520 1.31595 Alpha virt. eigenvalues -- 1.31719 1.32323 1.32482 1.33391 1.33751 Alpha virt. eigenvalues -- 1.34471 1.34631 1.35481 1.36047 1.36526 Alpha virt. eigenvalues -- 1.37031 1.37667 1.38329 1.38873 1.39776 Alpha virt. eigenvalues -- 1.40695 1.41733 1.42063 1.42784 1.43100 Alpha virt. eigenvalues -- 1.43616 1.43753 1.44053 1.44334 1.44776 Alpha virt. eigenvalues -- 1.45079 1.45531 1.45613 1.46712 1.47238 Alpha virt. eigenvalues -- 1.47702 1.48179 1.48956 1.49972 1.50744 Alpha virt. eigenvalues -- 1.51238 1.51884 1.52685 1.53317 1.53652 Alpha virt. eigenvalues -- 1.54073 1.55048 1.55549 1.56047 1.56596 Alpha virt. eigenvalues -- 1.56875 1.58208 1.58964 1.59364 1.60738 Alpha virt. eigenvalues -- 1.61256 1.62010 1.62248 1.62828 1.64364 Alpha virt. eigenvalues -- 1.64666 1.65300 1.65958 1.66813 1.67413 Alpha virt. eigenvalues -- 1.68506 1.68781 1.69848 1.71305 1.71485 Alpha virt. eigenvalues -- 1.72907 1.73605 1.73970 1.74690 1.75046 Alpha virt. eigenvalues -- 1.76156 1.76963 1.77381 1.78108 1.79552 Alpha virt. eigenvalues -- 1.79776 1.80115 1.81006 1.81435 1.82010 Alpha virt. eigenvalues -- 1.84223 1.84525 1.85226 1.86566 1.87538 Alpha virt. eigenvalues -- 1.88156 1.89551 1.89970 1.90401 1.91853 Alpha virt. eigenvalues -- 1.92160 1.92984 1.93353 1.94277 1.96042 Alpha virt. eigenvalues -- 1.96276 1.96918 1.97907 1.98518 1.98971 Alpha virt. eigenvalues -- 1.99698 2.01199 2.01478 2.02071 2.03426 Alpha virt. eigenvalues -- 2.04303 2.04585 2.04929 2.05560 2.07745 Alpha virt. eigenvalues -- 2.08222 2.09132 2.09894 2.10510 2.11095 Alpha virt. eigenvalues -- 2.12294 2.13246 2.13524 2.15560 2.16847 Alpha virt. eigenvalues -- 2.17698 2.17928 2.19634 2.19997 2.21006 Alpha virt. eigenvalues -- 2.23514 2.24384 2.25082 2.26052 2.27898 Alpha virt. eigenvalues -- 2.28372 2.29489 2.30553 2.30866 2.31600 Alpha virt. eigenvalues -- 2.33148 2.34759 2.35310 2.36151 2.37007 Alpha virt. eigenvalues -- 2.38404 2.39625 2.40324 2.41926 2.42714 Alpha virt. eigenvalues -- 2.43539 2.45509 2.46686 2.47458 2.47984 Alpha virt. eigenvalues -- 2.48597 2.49813 2.51005 2.51521 2.53454 Alpha virt. eigenvalues -- 2.53986 2.54763 2.56430 2.57253 2.57623 Alpha virt. eigenvalues -- 2.58122 2.58910 2.60438 2.62748 2.63844 Alpha virt. eigenvalues -- 2.64557 2.66012 2.67447 2.67686 2.68579 Alpha virt. eigenvalues -- 2.70860 2.72167 2.72916 2.76665 2.76868 Alpha virt. eigenvalues -- 2.79716 2.80299 2.80947 2.82503 2.83904 Alpha virt. eigenvalues -- 2.85069 2.85379 2.88538 2.88827 2.89639 Alpha virt. eigenvalues -- 2.90914 2.91095 2.91701 2.91980 2.92343 Alpha virt. eigenvalues -- 2.92553 2.95064 2.95389 2.96174 2.96467 Alpha virt. eigenvalues -- 2.97378 2.97847 2.99584 3.00241 3.01454 Alpha virt. eigenvalues -- 3.01935 3.03700 3.03894 3.04704 3.06061 Alpha virt. eigenvalues -- 3.07769 3.09205 3.10767 3.11450 3.12064 Alpha virt. eigenvalues -- 3.13909 3.14220 3.15058 3.15484 3.16208 Alpha virt. eigenvalues -- 3.16378 3.17500 3.18224 3.19390 3.20140 Alpha virt. eigenvalues -- 3.20748 3.21574 3.23194 3.24088 3.24517 Alpha virt. eigenvalues -- 3.24922 3.26257 3.27217 3.27399 3.28242 Alpha virt. eigenvalues -- 3.29622 3.30249 3.32438 3.32973 3.33140 Alpha virt. eigenvalues -- 3.34181 3.34580 3.35652 3.36134 3.36358 Alpha virt. eigenvalues -- 3.37276 3.38043 3.39085 3.39371 3.40199 Alpha virt. eigenvalues -- 3.40945 3.41050 3.41933 3.42371 3.42726 Alpha virt. eigenvalues -- 3.43231 3.44342 3.44438 3.45314 3.46038 Alpha virt. eigenvalues -- 3.46309 3.46742 3.46887 3.47526 3.47777 Alpha virt. eigenvalues -- 3.49280 3.49540 3.50366 3.50704 3.50912 Alpha virt. eigenvalues -- 3.51342 3.51554 3.52538 3.53275 3.54426 Alpha virt. eigenvalues -- 3.55299 3.55681 3.56884 3.57650 3.58091 Alpha virt. eigenvalues -- 3.58757 3.59305 3.60166 3.60713 3.60983 Alpha virt. eigenvalues -- 3.61061 3.61691 3.62013 3.62731 3.63615 Alpha virt. eigenvalues -- 3.64195 3.64738 3.65692 3.66202 3.66481 Alpha virt. eigenvalues -- 3.66899 3.67948 3.68099 3.68701 3.69044 Alpha virt. eigenvalues -- 3.69252 3.70089 3.70584 3.71174 3.72097 Alpha virt. eigenvalues -- 3.72447 3.73140 3.74055 3.74656 3.75256 Alpha virt. eigenvalues -- 3.76296 3.76796 3.77129 3.77992 3.78368 Alpha virt. eigenvalues -- 3.79120 3.79612 3.79891 3.81542 3.82465 Alpha virt. eigenvalues -- 3.84149 3.84592 3.85367 3.85648 3.86291 Alpha virt. eigenvalues -- 3.86472 3.87820 3.88259 3.89183 3.89795 Alpha virt. eigenvalues -- 3.90891 3.91466 3.92654 3.93307 3.94117 Alpha virt. eigenvalues -- 3.95711 3.96985 3.98467 3.99766 4.00605 Alpha virt. eigenvalues -- 4.01338 4.01751 4.02352 4.03525 4.05870 Alpha virt. eigenvalues -- 4.06285 4.07132 4.08451 4.08714 4.08859 Alpha virt. eigenvalues -- 4.09377 4.10840 4.11472 4.12746 4.14275 Alpha virt. eigenvalues -- 4.15177 4.15257 4.17034 4.18176 4.18864 Alpha virt. eigenvalues -- 4.20357 4.22045 4.22487 4.23923 4.25842 Alpha virt. eigenvalues -- 4.27176 4.27471 4.28603 4.32733 4.33271 Alpha virt. eigenvalues -- 4.40987 4.41280 4.42697 4.44802 4.53163 Alpha virt. eigenvalues -- 4.54435 4.54927 4.57830 4.58455 4.58844 Alpha virt. eigenvalues -- 4.66740 4.69494 4.71154 4.77306 4.80816 Alpha virt. eigenvalues -- 4.82395 4.83207 4.84355 4.85608 4.88158 Alpha virt. eigenvalues -- 4.88830 4.97486 5.03172 5.04194 5.04985 Alpha virt. eigenvalues -- 5.06352 5.09254 5.09716 5.10780 5.12648 Alpha virt. eigenvalues -- 5.13476 5.16296 5.16752 5.19649 5.21118 Alpha virt. eigenvalues -- 5.24521 5.27344 5.28441 5.30786 5.32455 Alpha virt. eigenvalues -- 5.34478 5.37897 5.42121 5.43211 5.47923 Alpha virt. eigenvalues -- 5.56122 5.56829 5.60805 5.67907 5.69776 Alpha virt. eigenvalues -- 5.76152 5.81169 5.95914 5.96629 6.37809 Alpha virt. eigenvalues -- 6.49256 6.52699 6.65383 6.78324 6.89247 Alpha virt. eigenvalues -- 7.02195 7.11803 7.21348 7.28411 7.51478 Alpha virt. eigenvalues -- 8.20838 8.27592 8.29133 8.30388 8.32422 Alpha virt. eigenvalues -- 8.32740 8.34479 8.36877 8.37146 8.40611 Alpha virt. eigenvalues -- 8.41674 8.44615 8.44920 8.45322 8.46084 Alpha virt. eigenvalues -- 8.50246 8.50779 8.52715 8.53274 8.53882 Alpha virt. eigenvalues -- 8.55432 8.55558 8.56068 8.56886 8.58238 Alpha virt. eigenvalues -- 8.58626 8.59129 8.61062 8.62012 8.62454 Alpha virt. eigenvalues -- 8.64499 8.67789 8.69220 8.71779 8.73656 Alpha virt. eigenvalues -- 8.74735 8.75843 8.77594 8.78510 8.79199 Alpha virt. eigenvalues -- 8.79475 8.80926 8.81457 8.82813 8.83612 Alpha virt. eigenvalues -- 8.85586 8.86697 8.91101 8.93051 8.96945 Alpha virt. eigenvalues -- 8.98134 8.99987 9.09364 9.19020 9.20115 Alpha virt. eigenvalues -- 9.22608 9.27974 9.28923 9.53695 9.58641 Alpha virt. eigenvalues -- 9.78064 9.81053 17.42271 17.83340 17.92441 Alpha virt. eigenvalues -- 23.78602 23.81884 23.94924 24.01947 24.06194 Alpha virt. eigenvalues -- 24.08343 24.09909 24.10454 24.11748 24.13389 Alpha virt. eigenvalues -- 24.14632 24.15425 24.16594 24.19353 24.23197 Alpha virt. eigenvalues -- 24.24762 24.24801 24.27096 24.27558 24.32443 Alpha virt. eigenvalues -- 24.32596 24.36792 35.69420 35.71764 35.82014 Alpha virt. eigenvalues -- 35.85438 35.95214 50.26226 66.95557 67.01502 Alpha virt. eigenvalues -- 189.55797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.572678 -0.005537 0.000021 -0.009126 -0.073722 -0.150173 2 F -0.005537 9.231560 -0.001157 -0.001859 -0.022401 0.000174 3 F 0.000021 -0.001157 9.361629 0.000031 0.000311 -0.000002 4 O -0.009126 -0.001859 0.000031 8.479429 0.030130 0.011856 5 N -0.073722 -0.022401 0.000311 0.030130 7.041627 -0.003147 6 N -0.150173 0.000174 -0.000002 0.011856 -0.003147 7.204470 7 N -0.012603 -0.003026 0.000007 0.036354 0.024750 -0.001381 8 N -0.000602 0.001884 0.000239 -0.003335 0.064735 -0.000457 9 N 0.000059 0.000000 0.000000 0.000000 0.000000 0.000025 10 C -0.580041 -0.116040 -0.000575 0.249805 -0.265912 -0.161155 11 C 0.488911 -0.104211 0.001007 -0.200615 -0.095949 -0.283436 12 C 0.956750 0.151070 0.002295 -0.023699 -0.962252 0.010619 13 C -0.187002 -0.039058 0.013944 -0.130045 -0.066574 0.013531 14 C -0.131569 0.013438 -0.000749 0.066238 -0.044850 0.043401 15 C -2.252041 0.025728 0.000084 -0.003750 -0.080631 0.146385 16 C -0.161389 0.261174 -0.028090 0.048697 0.271393 0.030025 17 C -0.052139 -0.022985 -0.081570 -0.093072 0.344530 0.018657 18 C 2.845800 0.002512 -0.000002 -0.066757 -0.017107 0.080166 19 C -0.038416 -0.044738 -0.145048 0.028782 0.154210 0.006864 20 C 0.016537 -0.002689 -0.140320 0.065005 -0.026661 0.000888 21 C 0.009039 -0.036522 -0.003770 -0.043614 0.127501 0.008054 22 C -3.347599 -0.003682 -0.000001 0.028685 0.010568 0.175403 23 C -0.014676 0.031583 0.370916 0.016553 0.062213 -0.000046 24 C 0.345427 0.000134 0.000000 -0.026191 0.000288 -0.255559 25 C -0.001930 -0.000328 0.000163 0.033559 -0.123746 0.000959 26 C -0.312366 0.000000 0.000000 -0.001870 -0.000338 -0.037255 27 C 0.313350 0.000022 0.000000 0.008829 0.004502 0.175566 28 C 0.018201 0.000001 0.000000 -0.000853 0.000011 -0.018907 29 C -0.003373 -0.000003 0.000000 0.009941 0.002048 0.088157 30 C -0.053570 0.000000 0.000000 0.001027 0.000361 0.022879 31 C -0.014285 0.000000 0.000000 0.000170 0.000033 0.000207 32 H -0.220548 0.028972 -0.000062 -0.009468 -0.028712 0.022412 33 H -0.083969 0.003235 -0.000032 0.013457 0.041212 -0.036304 34 H -0.075272 -0.045369 -0.000173 0.021610 0.104380 0.007923 35 H 0.015293 -0.000610 0.000050 -0.019295 -0.002942 -0.024085 36 H -0.021586 0.000930 -0.000967 0.012026 0.012899 0.007264 37 H -0.005890 -0.000782 -0.000006 0.004028 -0.002232 0.014754 38 H 0.004710 -0.000609 0.000107 0.058971 -0.020120 -0.009944 39 H -0.002844 -0.000963 -0.004825 0.031738 0.004978 0.004748 40 H 0.001618 -0.020793 -0.016270 -0.000088 -0.002668 -0.000007 41 H 0.000291 0.000580 -0.014623 -0.000951 -0.004993 -0.000037 42 H 0.001213 0.007229 -0.000111 -0.001594 -0.069539 0.000446 43 H -0.224908 -0.000096 0.000000 -0.000205 -0.000369 0.013081 44 H -0.000101 -0.000136 -0.000054 0.001016 0.039320 -0.000014 45 H 0.024102 0.000002 0.000000 0.000260 -0.000101 0.003363 46 H -0.008696 0.000007 0.000000 0.007305 -0.001080 0.027295 47 H -0.000121 0.000000 0.000000 -0.000012 0.000003 -0.000001 48 H 0.001524 0.000000 0.000000 -0.000200 -0.000012 -0.000754 7 8 9 10 11 12 1 S -0.012603 -0.000602 0.000059 -0.580041 0.488911 0.956750 2 F -0.003026 0.001884 0.000000 -0.116040 -0.104211 0.151070 3 F 0.000007 0.000239 0.000000 -0.000575 0.001007 0.002295 4 O 0.036354 -0.003335 0.000000 0.249805 -0.200615 -0.023699 5 N 0.024750 0.064735 0.000000 -0.265912 -0.095949 -0.962252 6 N -0.001381 -0.000457 0.000025 -0.161155 -0.283436 0.010619 7 N 7.344106 -0.024948 0.000000 -0.100975 -0.189295 -0.646972 8 N -0.024948 6.984645 0.000000 0.004607 -0.007849 0.088092 9 N 0.000000 0.000000 7.057065 -0.000014 0.000030 0.000001 10 C -0.100975 0.004607 -0.000014 15.928391 -1.615182 -3.445555 11 C -0.189295 -0.007849 0.000030 -1.615182 9.486961 0.752582 12 C -0.646972 0.088092 0.000001 -3.445555 0.752582 17.227036 13 C 0.303094 0.005957 -0.000002 2.851539 -1.607812 -2.348357 14 C -0.020055 -0.000233 0.000000 0.029122 -0.525051 -0.147875 15 C -0.059821 0.000904 0.000023 -2.235606 1.057961 0.477009 16 C 0.126461 0.028852 0.000000 -0.437916 -0.894609 -1.057622 17 C 0.247241 0.005351 0.000000 -1.652084 -0.217613 -2.390698 18 C -0.030864 -0.001505 -0.002280 -1.022165 0.315329 0.390202 19 C -0.028287 -0.016672 0.000000 -1.356783 0.125728 -0.558563 20 C -0.004226 -0.001582 0.000000 -0.238357 0.365236 0.375773 21 C 0.011918 0.074858 0.000000 0.029940 -0.053309 -1.004935 22 C 0.015008 0.000452 -0.000067 0.611471 -0.616747 -0.512278 23 C 0.068415 0.003028 0.000000 -0.657135 -0.236263 -0.475561 24 C -0.007812 -0.000051 0.040133 -0.153923 0.064550 0.021196 25 C 0.350149 0.274867 0.000000 0.039662 0.019606 -0.125285 26 C -0.000929 -0.000011 -0.003109 -0.060040 -0.082703 0.012436 27 C 0.004100 -0.000119 -0.007556 0.061209 -0.017037 -0.009861 28 C -0.000336 0.000000 -0.037327 -0.017483 -0.005577 0.005768 29 C 0.003615 -0.000008 -0.014260 0.113249 -0.023654 -0.055665 30 C 0.000461 -0.000002 0.647542 0.019511 -0.022229 -0.008009 31 C 0.000059 0.000000 -0.342242 0.004880 -0.007899 -0.001799 32 H 0.001639 0.001798 0.000000 -0.552071 0.336886 0.166976 33 H 0.016055 0.010848 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0.000002 0.000007 0.000000 0.000000 3 F 0.000000 -0.000054 0.000000 0.000000 0.000000 0.000000 4 O -0.000205 0.001016 0.000260 0.007305 -0.000012 -0.000200 5 N -0.000369 0.039320 -0.000101 -0.001080 0.000003 -0.000012 6 N 0.013081 -0.000014 0.003363 0.027295 -0.000001 -0.000754 7 N 0.000026 -0.071765 0.000019 -0.003202 -0.000002 0.000042 8 N 0.000006 -0.023123 -0.000001 -0.000087 0.000000 0.000002 9 N -0.000024 0.000000 -0.000080 -0.000865 -0.003560 -0.002448 10 C 0.011884 0.017421 -0.006265 0.009571 0.000245 -0.001682 11 C -0.005581 0.002905 -0.003149 -0.009173 0.000263 0.000546 12 C -0.020562 -0.006637 0.006427 -0.008028 -0.000267 0.000880 13 C 0.007247 0.000212 -0.001232 0.004968 0.000047 -0.000352 14 C -0.005296 0.000404 -0.000018 0.001537 0.000020 0.000358 15 C 0.015552 0.000738 -0.022470 -0.081989 0.002913 0.009610 16 C 0.002702 0.000324 -0.000061 -0.000737 0.000002 -0.000013 17 C 0.000041 0.000722 -0.000149 -0.003418 0.000002 0.000011 18 C -0.235111 -0.000334 0.000358 -0.024787 0.001230 -0.000212 19 C 0.000146 0.004489 0.000017 -0.000089 0.000000 0.000003 20 C -0.000061 -0.002094 -0.000008 -0.001322 0.000000 0.000037 21 C -0.000979 -0.035198 0.000090 -0.000865 -0.000003 0.000017 22 C 0.632183 0.000059 -0.049586 0.027939 0.007754 -0.004219 23 C 0.000054 -0.002343 -0.000003 -0.000173 0.000000 -0.000001 24 C -0.070648 0.000032 -0.078842 -0.234557 0.039991 0.056147 25 C 0.000113 0.426820 0.000007 0.000674 -0.000001 -0.000031 26 C 0.077964 -0.000031 0.402435 0.023481 -0.012254 -0.008033 27 C -0.025896 -0.000083 0.014138 0.410537 -0.003071 -0.015887 28 C -0.035839 0.000004 0.050334 -0.046280 0.371678 0.044832 29 C 0.011432 0.000089 -0.013628 0.213980 0.014394 0.340752 30 C 0.015272 0.000013 0.000432 0.022125 -0.044226 -0.033028 31 C 0.003379 0.000002 0.015724 0.047334 -0.058496 -0.077878 32 H 0.008300 -0.000130 -0.000047 -0.000869 -0.000008 -0.000010 33 H -0.004748 -0.003999 -0.000628 -0.004042 0.000049 0.000052 34 H 0.006109 0.003038 -0.000993 -0.000309 0.000040 0.000009 35 H -0.000051 -0.000057 -0.000130 -0.007131 0.000010 0.000372 36 H -0.000076 0.000001 -0.000034 -0.000236 0.000000 -0.000011 37 H -0.001053 0.000026 0.000625 0.002204 -0.000026 -0.000039 38 H -0.000288 -0.005687 0.000101 -0.009865 -0.000011 0.000455 39 H 0.000050 -0.000383 -0.000009 0.001374 0.000001 -0.000059 40 H -0.000004 0.000020 0.000000 0.000004 0.000000 0.000000 41 H 0.000002 0.000061 0.000000 -0.000037 0.000000 0.000001 42 H -0.000109 0.000636 0.000014 -0.000026 0.000000 0.000000 43 H 0.861541 0.000005 -0.040612 -0.000145 0.001852 -0.000436 44 H 0.000005 0.665350 0.000000 0.000122 0.000000 -0.000006 45 H -0.040612 0.000000 0.708782 -0.001149 -0.017497 0.001934 46 H -0.000145 0.000122 -0.001149 0.734305 0.001821 -0.022366 47 H 0.001852 0.000000 -0.017497 0.001821 0.640136 -0.000773 48 H -0.000436 -0.000006 0.001934 -0.022366 -0.000773 0.640346 Mulliken charges: 1 1 S -0.569428 2 F -0.286639 3 F -0.312398 4 O -0.628902 5 N 0.574055 6 N -0.156905 7 N -0.453180 8 N -0.454817 9 N -0.331050 10 C 0.439449 11 C 0.038231 12 C -0.417979 13 C 0.370002 14 C -0.405709 15 C 1.135239 16 C 0.192925 17 C 0.043374 18 C -0.062107 19 C -0.044916 20 C -0.339593 21 C 0.334447 22 C 0.438679 23 C -0.355265 24 C 1.061794 25 C 0.284832 26 C -0.289083 27 C -0.095244 28 C -0.446732 29 C -0.593231 30 C 1.054900 31 C -0.801031 32 H 0.056764 33 H 0.134571 34 H 0.084253 35 H 0.048523 36 H 0.023380 37 H 0.039633 38 H 0.492178 39 H 0.027792 40 H 0.059023 41 H 0.059836 42 H -0.013041 43 H 0.004156 44 H -0.011652 45 H 0.007530 46 H -0.065061 47 H 0.057878 48 H 0.070520 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.569428 2 F -0.286639 3 F -0.312398 4 O -0.136724 5 N 0.574055 6 N -0.156905 7 N -0.453180 8 N -0.454817 9 N -0.331050 10 C 0.439449 11 C 0.094994 12 C -0.199156 13 C 0.370002 14 C -0.294173 15 C 1.135239 16 C 0.192925 17 C 0.071166 18 C -0.062107 19 C 0.014107 20 C -0.279757 21 C 0.321406 22 C 0.442835 23 C -0.355265 24 C 1.061794 25 C 0.273180 26 C -0.281553 27 C -0.160305 28 C -0.388854 29 C -0.522711 30 C 1.054900 31 C -0.801031 Electronic spatial extent (au): = 17245.5721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3966 Y= -3.6043 Z= 6.0168 Tot= 8.8496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -264.7609 YY= -193.2289 ZZ= -167.9013 XY= -4.5449 XZ= 28.3016 YZ= -6.4345 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1305 YY= 15.4014 ZZ= 40.7291 XY= -4.5449 XZ= 28.3016 YZ= -6.4345 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -631.0061 YYY= 8.6401 ZZZ= -29.7247 XYY= 10.3485 XXY= -156.2597 XXZ= 260.0597 XZZ= -34.8184 YZZ= 14.0481 YYZ= -32.7710 XYZ= 26.3020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26781.7900 YYYY= -2806.0454 ZZZZ= -2011.8591 XXXY= -626.8327 XXXZ= 1853.9468 YYYX= 429.3874 YYYZ= 71.3808 ZZZX= 104.9635 ZZZY= 156.0294 XXYY= -3957.6217 XXZZ= -3536.4871 YYZZ= -802.9176 XXYZ= 90.6396 YYXZ= 71.5963 ZZXY= -30.6780 N-N= 3.111138669509D+03 E-N=-1.042924916465D+04 KE= 1.788432934151D+03 1\1\GINC-JACEK-WORKSTATION\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H17F2N5O1 S1\JACOL\09-Jun-2023\0\\# APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=methanol)\\gaussian input\\0,1\S,0,0.761751,-1.633 117,2.62714\F,0,-3.562619,-1.017883,1.751503\F,0,-6.953654,-0.906185,- 1.480704\O,0,-0.769906,0.275555,-1.20363\N,0,-2.138748,1.986181,0.7639 93\N,0,1.556315,-1.068443,0.257637\N,0,-1.855257,2.696687,-0.349365\N, 0,-3.726385,3.486133,0.631537\N,0,8.61357,0.928095,-1.745834\C,0,-1.49 7814,-0.216164,-0.101789\C,0,-0.873092,-1.582562,0.305073\C,0,-1.38177 6,0.79373,1.068041\C,0,-2.971744,-0.418643,-0.466323\C,0,-0.802277,-2. 536246,-0.888866\C,0,0.489298,-1.406,0.914284\C,0,-3.934334,-0.803306, 0.467789\C,0,-3.41779,-0.208302,-1.772193\C,0,2.655891,-0.964235,1.077 973\C,0,-5.274497,-0.973796,0.158915\C,0,-4.752357,-0.368215,-2.13418\ C,0,-3.260877,2.45888,1.325299\C,0,2.411827,-1.233728,2.402343\C,0,-5. 660372,-0.748569,-1.155948\C,0,3.943023,-0.572128,0.491624\C,0,-2.8361 46,3.584632,-0.38337\C,0,5.139556,-0.64514,1.221758\C,0,3.982846,-0.10 9139,-0.832834\C,0,6.342451,-0.258839,0.652496\C,0,5.180361,0.278321,- 1.413938\C,0,6.367813,0.206434,-0.671252\C,0,7.605535,0.604,-1.263516\ H,0,-1.531103,-2.0089,1.069151\H,0,-0.331257,1.063733,1.198446\H,0,-1. 765296,0.383515,2.000837\H,0,-0.13375,-2.135241,-1.652107\H,0,-1.79400 6,-2.674816,-1.327435\H,0,-0.424509,-3.511287,-0.570392\H,0,-0.985366, 1.225221,-1.2781\H,0,-2.686364,0.082955,-2.517841\H,0,-5.988727,-1.269 225,0.918745\H,0,-5.088819,-0.202979,-3.151953\H,0,-3.686956,2.036002, 2.224016\H,0,3.095119,-1.209377,3.239906\H,0,-2.900654,4.328064,-1.165 784\H,0,5.137216,-1.017689,2.241094\H,0,3.057371,-0.055766,-1.396091\H ,0,7.264107,-0.319652,1.22221\H,0,5.203997,0.638251,-2.437585\\Version =ES64L-G09RevD.01\HF=-1794.6588655\RMSD=7.919e-09\PG=C01 [X(C22H17F2N5 O1S1)]\\@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 1 days 22 hours 4 minutes 39.5 seconds. File lengths (MBytes): RWF= 2319 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 9 21:56:08 2023.