Entering Gaussian System, Link 0=g09 Input=B_6.com Output=B_6.log Initial command: /share/apps/g09/l1.exe "/tmp/Gau-11685.inp" -scrdir="/tmp/" Entering Link 1 = /share/apps/g09/l1.exe PID= 11686. 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: AS64L-G09RevD.01 24-Apr-2013 16-Nov-2015 ****************************************** %chk=\\137.222.47.3\chxtk\Chemosensor\Proto1\i.chk %mem=600MW ---------------------------------------------------------------------- # td=(50-50,nstates=4) cam-b3lyp/6-31g(d) geom=(modredundant,connectiv ity) ---------------------------------------------------------------------- 1/18=120,38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,74=-40/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=2,108=4/1; 9/41=4,42=1,48=2,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.83698 -0.70237 -0.00039 C 4.88995 0.6892 0.00022 C 6.06742 1.4041 0.00066 C 7.23727 0.64718 0.00043 C 7.20246 -0.75068 -0.00016 C 6.00206 -1.45463 -0.00059 C 2.78988 0.10655 -0.00041 H 6.07566 2.48746 0.00112 H 8.1953 1.15552 0.00076 H 8.13656 -1.30223 -0.00025 H 5.97577 -2.53808 -0.00098 O 3.59971 1.18108 0.00026 N 3.48776 -1.02562 -0.00049 C 1.38408 0.14676 -0.00019 C 0.73095 -1.1389 -0.00057 C 0.66145 1.36188 0.00025 C -0.69305 -1.09041 -0.00041 C -0.70768 1.36423 0.00043 H 1.18527 2.31114 0.00052 C -1.38687 0.10065 0.00006 H -1.22236 -2.03537 -0.00065 C -2.84322 0.0857 0.00007 C -4.91648 0.59852 -0.0003 C -4.81816 -0.79042 0.00045 C -6.16681 1.20996 -0.00077 C -5.90859 -1.63934 0.00077 C -7.27792 0.37865 -0.00048 H -6.25906 2.29013 -0.00133 C -7.15235 -1.01866 0.00028 H -5.79648 -2.71707 0.00136 H -8.27034 0.81731 -0.00082 H -8.04822 -1.63071 0.0005 N -3.62801 1.12036 -0.00034 O -3.48803 -1.11234 0.00078 O -1.36034 2.54978 0.00118 H -2.32862 2.3855 0.00037 O 1.36655 -2.24938 -0.00096 H 2.80703 -1.88756 -0.00101 Add virtual bond connecting atoms H38 and N13 Dist= 2.08D+00. The following ModRedundant input section has been read: B 37 38 S 10 0.1000 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.836979 -0.702370 -0.000385 2 6 0 4.889950 0.689198 0.000219 3 6 0 6.067420 1.404096 0.000657 4 6 0 7.237270 0.647178 0.000433 5 6 0 7.202461 -0.750682 -0.000158 6 6 0 6.002056 -1.454631 -0.000588 7 6 0 2.789880 0.106548 -0.000412 8 1 0 6.075662 2.487461 0.001116 9 1 0 8.195300 1.155523 0.000760 10 1 0 8.136558 -1.302234 -0.000251 11 1 0 5.975767 -2.538080 -0.000983 12 8 0 3.599709 1.181083 0.000261 13 7 0 3.487761 -1.025621 -0.000486 14 6 0 1.384080 0.146755 -0.000194 15 6 0 0.730951 -1.138904 -0.000566 16 6 0 0.661452 1.361880 0.000253 17 6 0 -0.693048 -1.090413 -0.000407 18 6 0 -0.707682 1.364231 0.000427 19 1 0 1.185272 2.311138 0.000519 20 6 0 -1.386866 0.100647 0.000059 21 1 0 -1.222360 -2.035371 -0.000652 22 6 0 -2.843223 0.085700 0.000069 23 6 0 -4.916482 0.598524 -0.000299 24 6 0 -4.818162 -0.790421 0.000446 25 6 0 -6.166810 1.209961 -0.000772 26 6 0 -5.908591 -1.639338 0.000773 27 6 0 -7.277918 0.378646 -0.000480 28 1 0 -6.259057 2.290130 -0.001326 29 6 0 -7.152353 -1.018656 0.000277 30 1 0 -5.796480 -2.717074 0.001358 31 1 0 -8.270337 0.817312 -0.000821 32 1 0 -8.048220 -1.630711 0.000495 33 7 0 -3.628013 1.120360 -0.000337 34 8 0 -3.488033 -1.112342 0.000778 35 8 0 -1.360339 2.549775 0.001180 36 1 0 -2.328615 2.385503 0.000366 37 8 0 1.366547 -2.249381 -0.000958 38 1 0 2.807025 -1.887556 -0.001013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392576 0.000000 3 C 2.439505 1.377503 0.000000 4 C 2.753666 2.347696 1.393368 0.000000 5 C 2.365975 2.724144 2.435444 1.398293 0.000000 6 C 1.386831 2.415116 2.859474 2.437900 1.391588 7 C 2.201128 2.179398 3.525039 4.480129 4.495077 8 H 3.421894 2.153988 1.083396 2.176230 3.428593 9 H 3.837980 3.338083 2.142350 1.084544 2.149267 10 H 3.353663 3.808709 3.406693 2.146841 1.084780 11 H 2.160248 3.405044 3.943242 3.425969 2.167849 12 O 2.253493 1.380823 2.477768 3.676534 4.087975 13 N 1.387401 2.215116 3.543750 4.105737 3.724861 14 C 3.555773 3.547586 4.849184 5.874543 5.887185 15 C 4.129168 4.543042 5.911409 6.747020 6.483144 16 C 4.657913 4.281670 5.406133 6.614543 6.873697 17 C 5.543625 5.859768 7.206005 8.118446 7.902815 18 C 5.917272 5.638187 6.775219 7.977244 8.187992 19 H 4.734574 4.044172 4.965692 6.276579 6.751393 20 C 6.275435 6.304349 7.567388 8.641436 8.631414 21 H 6.204231 6.692056 8.060448 8.874763 8.522208 22 C 7.720528 7.756686 9.007648 10.096118 10.080442 23 C 9.839834 9.806851 11.013403 12.153849 12.193815 24 C 9.655543 9.820220 11.104585 12.140846 12.020689 25 C 11.168723 11.069017 12.235770 13.415889 13.512273 26 C 10.786343 11.046745 12.356671 13.343231 13.141134 27 C 12.163031 12.171830 13.384678 14.517672 14.524351 28 H 11.492479 11.263363 12.358280 13.595960 13.800689 29 C 11.993503 12.162805 13.439945 14.485726 14.357315 30 H 10.822638 11.216170 12.559306 13.460937 13.146831 31 H 13.195119 13.160911 14.349759 15.508540 15.552044 32 H 12.918598 13.144513 14.438191 15.454287 15.276051 33 N 8.659009 8.528868 9.699584 10.875582 10.990904 34 O 8.335101 8.569489 9.881252 10.868672 10.696610 35 O 6.998800 6.521339 7.515596 8.805609 9.176849 36 H 7.802608 7.415196 8.453198 9.722547 10.033796 37 O 3.799624 4.587986 5.953663 6.546407 6.025279 38 H 2.350613 3.313343 4.633050 5.104111 4.540082 6 7 8 9 10 6 C 0.000000 7 C 3.571464 0.000000 8 H 3.942779 4.057723 0.000000 9 H 3.409285 5.506261 2.503383 0.000000 10 H 2.139935 5.529162 4.313825 2.458459 0.000000 11 H 1.083768 4.140523 5.026534 4.309180 2.489244 12 O 3.566267 1.345529 2.799458 4.595662 5.172027 13 N 2.550633 1.329979 4.363368 5.188286 4.657019 14 C 4.887754 1.406375 5.243076 6.885516 6.906195 15 C 5.280552 2.406312 6.458828 7.809027 7.407408 16 C 6.037780 2.471045 5.529973 7.536674 7.935661 17 C 6.705004 3.682866 7.656149 9.167713 8.832146 18 C 7.277813 3.716814 6.875711 8.905428 9.237457 19 H 6.114117 2.726717 4.893568 7.104642 7.834337 20 C 7.550832 4.176750 7.834935 9.640055 9.626198 21 H 7.247720 4.548174 8.585868 9.943547 9.387589 22 C 8.978395 5.633142 9.236610 11.090244 11.067156 23 C 11.109902 7.722050 11.153265 13.123608 13.190706 24 C 10.840585 7.660735 11.376287 13.158149 12.964826 25 C 12.457181 9.024401 12.308945 14.362213 14.522309 26 C 11.912079 8.871951 12.674888 14.378143 14.049194 27 C 13.405917 10.071474 13.519068 15.492708 15.505851 28 H 12.820223 9.308668 12.336298 14.498820 14.837076 29 C 13.161632 10.005702 13.684781 15.500887 15.291541 30 H 11.865885 9.038718 12.962829 14.517814 14.004689 31 H 14.452091 11.083031 14.442891 16.469110 16.543237 32 H 14.051379 10.976451 14.712015 16.480748 16.188111 33 N 9.968390 6.497474 9.799504 11.823365 12.011415 34 O 9.496260 6.395145 10.218750 11.901407 11.626142 35 O 8.380939 4.815982 7.436262 9.656820 10.248367 36 H 9.173152 5.602912 8.404895 10.595548 11.095911 37 O 4.703145 2.752504 6.679329 7.630547 6.835944 38 H 3.224228 1.994178 5.461206 6.188202 5.361579 11 12 13 14 15 11 H 0.000000 12 O 4.413369 0.000000 13 N 2.911650 2.209542 0.000000 14 C 5.319016 2.445168 2.408306 0.000000 15 C 5.428240 3.689460 2.759137 1.442046 0.000000 16 C 6.591785 2.943814 3.699755 1.413761 2.501750 17 C 6.824136 4.856692 4.181311 2.417653 1.424824 18 C 7.739284 4.311283 4.828368 2.420272 2.887101 19 H 6.816433 2.665808 4.054062 2.173495 3.479827 20 C 7.821205 5.102281 5.003046 2.771330 2.453902 21 H 7.215660 5.796372 4.817140 3.399295 2.149204 22 C 9.201022 6.535383 6.427783 4.227744 3.778144 23 C 11.334874 8.536093 8.559740 6.316738 5.908651 24 C 10.934497 8.645657 8.309252 6.272647 5.560045 25 C 12.707871 9.766562 9.910024 7.625375 7.286719 26 C 11.918293 9.917789 9.416373 7.508207 6.658375 27 C 13.570831 10.907185 10.856878 8.665101 8.151377 28 H 13.153043 9.920950 10.295371 7.937985 7.785787 29 C 13.215755 10.974775 10.640116 8.615618 7.884221 30 H 11.773608 10.172708 9.437062 7.730586 6.715503 31 H 14.635919 11.875619 11.901650 9.677676 9.211404 32 H 14.053310 11.982505 11.551839 9.598316 8.792936 33 N 10.277002 7.227977 7.432326 5.105779 4.909668 34 O 9.570593 7.449556 6.976333 5.032178 4.219068 35 O 8.927750 5.145425 6.023913 3.647786 4.240265 36 H 9.654244 6.049434 6.742848 4.335447 4.667161 37 O 4.618252 4.093299 2.448905 2.396200 1.279508 38 H 3.234827 3.169368 1.098332 2.482578 2.206935 16 17 18 19 20 16 C 0.000000 17 C 2.801502 0.000000 18 C 1.369136 2.454688 0.000000 19 H 1.084195 3.885696 2.116579 0.000000 20 C 2.405476 1.378408 1.434551 3.391484 0.000000 21 H 3.884593 1.083105 3.438341 4.968786 2.142343 22 C 3.729797 2.450815 2.489011 4.602320 1.456434 23 C 5.629925 4.548615 4.277886 6.337543 3.564558 24 C 5.887153 4.136008 4.640967 6.757284 3.545109 25 C 6.829952 5.937490 5.461307 7.434091 4.906979 26 C 7.223072 5.244350 6.005904 8.119677 4.844950 27 C 8.000022 6.746751 6.643747 8.681020 5.897608 28 H 6.982485 6.512183 5.628060 7.444359 5.341543 29 C 8.168384 6.459704 6.871094 8.977946 5.873132 30 H 7.638243 5.356402 6.523260 8.603940 5.232996 31 H 8.948375 7.813752 7.582405 9.572881 6.920678 32 H 9.209451 7.374990 7.927999 10.039699 6.882677 33 N 4.296259 3.674444 2.930496 4.958393 2.462226 34 O 4.831149 2.795071 3.723408 5.793099 2.426159 35 O 2.344938 3.700844 1.353320 2.556772 2.449272 36 H 3.160428 3.841493 1.915834 3.514674 2.471327 37 O 3.679452 2.363290 4.166608 4.564121 3.619933 38 H 3.893882 3.589700 4.788245 4.501013 4.641301 21 22 23 24 25 21 H 0.000000 22 C 2.669483 0.000000 23 C 4.536953 2.135741 0.000000 24 C 3.805219 2.160549 1.392421 0.000000 25 C 5.914369 3.508589 1.391825 2.412547 0.000000 26 C 4.702936 3.517419 2.447919 1.381917 2.860976 27 C 6.518992 4.444360 2.371651 2.723439 1.387676 28 H 6.639147 4.065395 2.159639 3.400879 1.084101 29 C 6.016521 4.448393 2.759419 2.345323 2.436807 30 H 4.624640 4.071519 3.430392 2.160810 3.944458 31 H 7.603406 5.476205 3.360984 3.808191 2.139860 32 H 6.837844 5.480699 3.844122 3.337568 3.407216 33 N 3.968098 1.298621 1.390131 2.251120 2.540378 34 O 2.446479 1.360546 2.228796 1.368531 3.545270 35 O 4.587222 2.875867 4.056296 4.807645 4.989716 36 H 4.557184 2.356675 3.144893 4.035386 4.014180 37 O 2.597737 4.814018 6.898334 6.354462 8.289663 38 H 4.032095 5.984901 8.113763 7.703712 9.493383 26 27 28 29 30 26 C 0.000000 27 C 2.438712 0.000000 28 H 3.945066 2.166068 0.000000 29 C 1.390032 1.402933 3.427250 0.000000 30 H 1.083552 3.431930 5.028526 2.173250 0.000000 31 H 3.407782 1.085045 2.492878 2.149574 4.314146 32 H 2.139646 2.151948 4.309768 1.084983 2.500104 33 N 3.580080 3.724506 2.879367 4.122664 4.407738 34 O 2.477262 4.072625 4.388097 3.665517 2.811422 35 O 6.183467 6.303296 4.905595 6.803023 6.886149 36 H 5.386611 5.340700 3.931599 5.903960 6.169472 37 O 7.300670 9.035115 8.874514 8.607342 7.178280 38 H 8.719150 10.336428 9.982330 9.997210 8.643402 31 32 33 34 35 31 H 0.000000 32 H 2.458079 0.000000 33 N 4.652205 5.206402 0.000000 34 O 5.156937 4.589555 2.237086 0.000000 35 O 7.123869 7.886965 2.680592 4.235349 0.000000 36 H 6.145184 6.988838 1.813566 3.684993 0.982112 37 O 10.113068 9.435072 6.025013 4.985961 5.519765 38 H 11.402818 10.858283 7.103328 6.342611 6.087432 36 37 38 36 H 0.000000 37 O 5.927594 0.000000 38 H 6.680856 1.485225 0.000000 Stoichiometry C20H12N2O4 Framework group C1[X(C20H12N2O4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.836979 -0.702370 0.000385 2 6 0 -4.889950 0.689198 -0.000219 3 6 0 -6.067420 1.404096 -0.000657 4 6 0 -7.237270 0.647178 -0.000433 5 6 0 -7.202461 -0.750682 0.000158 6 6 0 -6.002056 -1.454631 0.000588 7 6 0 -2.789880 0.106548 0.000412 8 1 0 -6.075662 2.487461 -0.001116 9 1 0 -8.195300 1.155523 -0.000760 10 1 0 -8.136558 -1.302234 0.000251 11 1 0 -5.975767 -2.538080 0.000983 12 8 0 -3.599709 1.181083 -0.000261 13 7 0 -3.487761 -1.025621 0.000486 14 6 0 -1.384080 0.146755 0.000194 15 6 0 -0.730951 -1.138904 0.000566 16 6 0 -0.661452 1.361880 -0.000253 17 6 0 0.693048 -1.090413 0.000407 18 6 0 0.707682 1.364231 -0.000427 19 1 0 -1.185272 2.311138 -0.000519 20 6 0 1.386866 0.100647 -0.000059 21 1 0 1.222360 -2.035371 0.000652 22 6 0 2.843223 0.085700 -0.000069 23 6 0 4.916482 0.598524 0.000299 24 6 0 4.818162 -0.790421 -0.000446 25 6 0 6.166810 1.209961 0.000772 26 6 0 5.908591 -1.639338 -0.000773 27 6 0 7.277918 0.378646 0.000480 28 1 0 6.259057 2.290130 0.001326 29 6 0 7.152353 -1.018656 -0.000277 30 1 0 5.796480 -2.717074 -0.001358 31 1 0 8.270337 0.817312 0.000821 32 1 0 8.048220 -1.630711 -0.000495 33 7 0 3.628013 1.120360 0.000337 34 8 0 3.488033 -1.112342 -0.000778 35 8 0 1.360339 2.549775 -0.001180 36 1 0 2.328615 2.385503 -0.000366 37 8 0 -1.366547 -2.249381 0.000958 38 1 0 -2.807025 -1.887556 0.001013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9475678 0.0733113 0.0680467 Standard basis: 6-31G(d) (6D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 414 symmetry adapted basis functions of A symmetry. 414 basis functions, 776 primitive gaussians, 414 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2059.2249513115 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 414 RedAO= T EigKep= 3.58D-04 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1179.19082020 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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: 27 414 NBasis= 414 NAE= 89 NBE= 89 NFC= 26 NFV= 0 NROrb= 388 NOA= 63 NOB= 63 NVA= 325 NVB= 325 Would need an additional 21555400000 words for in-memory AO integral storage. Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 32 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 32 NMult 0 NNew 32 CISAX will form 32 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 6 New state 5 was old state 12 New state 6 was old state 28 New state 7 was old state 11 New state 8 was old state 10 Vector 6 SDiff=1.29D-03 TDiff=2.17D+00 assumed to be singlet. Vector 8 SDiff=1.14D+00 TDiff=3.24D+00 assumed to be singlet. Vector 14 SDiff=1.61D-03 TDiff=2.13D+00 assumed to be singlet. Vector 16 SDiff=1.18D+00 TDiff=2.89D+00 assumed to be singlet. Iteration 2 Dimension 48 NMult 32 NNew 16 New state 6 was old state 7 New state 7 was old state 9 New state 8 was old state 10 Iteration 3 Dimension 64 NMult 48 NNew 16 New state 2 was old state 3 New state 3 was old state 2 Iteration 4 Dimension 80 NMult 64 NNew 16 Iteration 5 Dimension 96 NMult 80 NNew 16 No map to state 5 Iteration 6 Dimension 112 NMult 96 NNew 16 Iteration 7 Dimension 122 NMult 112 NNew 10 Iteration 8 Dimension 126 NMult 122 NNew 4 Iteration 9 Dimension 130 NMult 126 NNew 4 Iteration 10 Dimension 132 NMult 130 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 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -2.1980 0.6505 -0.0002 5.2542 0.3552 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0010 -0.0001 0.0088 0.0001 0.0000 7 -3.2614 -0.3923 0.0001 10.7906 1.1206 8 -0.5649 -0.1428 0.0000 0.3395 0.0376 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.2157 -0.0705 0.0000 0.0515 0.3385 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0001 0.0000 0.0012 0.0000 0.0000 7 0.4834 0.0660 0.0000 0.2380 1.0188 8 0.0941 0.0235 0.0000 0.0094 0.0377 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 -0.0001 0.0000 -0.3690 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 -0.2632 -0.3302 0.0000 7 0.0001 0.0004 -0.0288 8 0.0000 0.0000 -0.3365 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.7545 0.0670 -0.0019 0.0396 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0001 0.0000 0.0000 -0.0001 0.0481 -0.0192 7 0.5800 -0.0032 0.0000 -0.1659 -0.0001 0.0002 8 -3.2498 0.2179 -0.0179 0.1822 -0.0001 -0.0001 <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 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 -0.0208 -0.1200 -0.0388 -0.0599 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 -0.0220 -0.0982 -0.1013 -0.0738 90.00 7 0.0818 0.2677 -0.0993 0.0834 90.00 8 0.0062 -0.0172 0.0268 0.0053 90.00 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 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 -0.1470 0.0078 -0.0563 -0.0652 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 -0.1951 -0.0257 0.0000 -0.0736 7 0.1266 0.1182 0.0019 0.0822 8 0.0044 0.0006 0.0096 0.0049 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.4740 -0.0459 0.0000 0.5199 0.3466 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 -1.5766 -0.0259 0.0000 1.6025 1.0683 8 -0.0531 -0.0034 0.0000 0.0565 0.0377 Excitation energies and oscillator strengths: Excited State 1: Triplet-A 1.5174 eV 817.08 nm f=0.0000 =2.000 89 -> 90 0.68807 89 -> 93 0.11881 89 <- 90 0.13626 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1179.13505648 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Triplet-A 2.7391 eV 452.65 nm f=0.0000 =2.000 83 -> 90 0.16934 87 -> 91 0.13654 88 -> 90 0.57337 88 -> 91 -0.13232 89 -> 96 0.21547 Excited State 3: Singlet-A 2.7594 eV 449.32 nm f=0.3552 =0.000 89 -> 90 0.69918 Excited State 4: Triplet-A 3.3911 eV 365.62 nm f=0.0000 =2.000 84 -> 91 -0.12871 84 -> 92 0.11124 85 -> 91 0.16034 85 -> 92 0.11311 85 -> 93 0.13351 85 -> 94 0.14887 87 -> 90 0.38703 87 -> 93 -0.15933 88 -> 91 0.23624 88 -> 92 0.12694 88 -> 94 -0.14095 89 -> 91 0.15454 89 -> 96 0.17901 Excited State 5: Triplet-A 3.5819 eV 346.14 nm f=0.0000 =2.000 82 -> 92 -0.10482 83 -> 90 -0.14199 84 -> 90 -0.21318 84 -> 91 -0.28790 84 -> 92 0.22830 85 -> 90 0.10108 85 -> 93 -0.16722 87 -> 91 0.17043 87 -> 92 0.15409 87 -> 93 -0.12459 88 -> 93 -0.13798 88 -> 94 0.11178 89 -> 92 0.13144 89 -> 96 -0.22740 Excited State 6: Singlet-A 4.0637 eV 305.10 nm f=0.0000 =0.000 86 -> 90 0.67667 Excited State 7: Singlet-A 4.2388 eV 292.50 nm f=1.1206 =0.000 87 -> 90 0.12357 87 -> 91 0.10836 88 -> 90 0.66175 Excited State 8: Singlet-A 4.5199 eV 274.31 nm f=0.0376 =0.000 89 -> 91 0.65155 89 -> 95 0.17835 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 8 LETran= 154. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.32461 -19.30587 -19.21758 -19.17043 -14.46618 Alpha occ. eigenvalues -- -14.42167 -10.39785 -10.37516 -10.34815 -10.33058 Alpha occ. eigenvalues -- -10.32924 -10.31779 -10.31341 -10.30132 -10.29452 Alpha occ. eigenvalues -- -10.29272 -10.28817 -10.28773 -10.28696 -10.28011 Alpha occ. eigenvalues -- -10.27582 -10.27575 -10.27218 -10.26919 -10.25791 Alpha occ. eigenvalues -- -10.25714 -1.24822 -1.22708 -1.11618 -1.08431 Alpha occ. eigenvalues -- -1.04962 -1.02228 -0.96998 -0.95278 -0.92938 Alpha occ. eigenvalues -- -0.88999 -0.86007 -0.85358 -0.84198 -0.81930 Alpha occ. eigenvalues -- -0.79849 -0.76050 -0.74240 -0.72277 -0.71657 Alpha occ. eigenvalues -- -0.70466 -0.68726 -0.66975 -0.65898 -0.63846 Alpha occ. eigenvalues -- -0.61766 -0.61069 -0.59833 -0.58991 -0.58573 Alpha occ. eigenvalues -- -0.56601 -0.56510 -0.55878 -0.54004 -0.53811 Alpha occ. eigenvalues -- -0.53426 -0.52172 -0.51326 -0.50882 -0.49905 Alpha occ. eigenvalues -- -0.48679 -0.48112 -0.47597 -0.46067 -0.45708 Alpha occ. eigenvalues -- -0.45588 -0.44907 -0.44756 -0.44195 -0.43819 Alpha occ. eigenvalues -- -0.43531 -0.42985 -0.42078 -0.40976 -0.40694 Alpha occ. eigenvalues -- -0.36222 -0.35264 -0.34851 -0.32364 -0.30677 Alpha occ. eigenvalues -- -0.30461 -0.30432 -0.27729 -0.22429 Alpha virt. eigenvalues -- -0.03912 0.01687 0.03493 0.04451 0.05413 Alpha virt. eigenvalues -- 0.08080 0.08700 0.12493 0.13947 0.14748 Alpha virt. eigenvalues -- 0.16677 0.17784 0.18612 0.19516 0.20382 Alpha virt. eigenvalues -- 0.20627 0.21237 0.21327 0.21602 0.22200 Alpha virt. eigenvalues -- 0.22318 0.23073 0.23224 0.23869 0.25125 Alpha virt. eigenvalues -- 0.26654 0.26901 0.29183 0.30021 0.30549 Alpha virt. eigenvalues -- 0.32090 0.33190 0.34165 0.35647 0.36201 Alpha virt. eigenvalues -- 0.36950 0.37514 0.37971 0.38670 0.39994 Alpha virt. eigenvalues -- 0.41875 0.42438 0.44523 0.45722 0.46668 Alpha virt. eigenvalues -- 0.50336 0.51683 0.53557 0.53861 0.54181 Alpha virt. eigenvalues -- 0.54846 0.55373 0.55590 0.55713 0.56191 Alpha virt. eigenvalues -- 0.56833 0.57509 0.58320 0.58901 0.59452 Alpha virt. eigenvalues -- 0.60581 0.61933 0.62392 0.62877 0.63052 Alpha virt. eigenvalues -- 0.63961 0.64389 0.64469 0.64694 0.65124 Alpha virt. eigenvalues -- 0.65283 0.65727 0.66067 0.66225 0.66496 Alpha virt. eigenvalues -- 0.66755 0.67511 0.67585 0.68017 0.68978 Alpha virt. eigenvalues -- 0.69299 0.69894 0.70527 0.71289 0.72426 Alpha virt. eigenvalues -- 0.72497 0.73376 0.73584 0.75800 0.78563 Alpha virt. eigenvalues -- 0.79906 0.81096 0.81435 0.82006 0.82306 Alpha virt. eigenvalues -- 0.84010 0.85458 0.86775 0.86945 0.88017 Alpha virt. eigenvalues -- 0.88577 0.89208 0.89940 0.90021 0.91050 Alpha virt. eigenvalues -- 0.91081 0.92507 0.92889 0.93206 0.94772 Alpha virt. eigenvalues -- 0.95423 0.96438 0.96729 0.96961 0.98739 Alpha virt. eigenvalues -- 0.99439 0.99840 1.00989 1.01730 1.01859 Alpha virt. eigenvalues -- 1.03820 1.05103 1.05116 1.05851 1.06227 Alpha virt. eigenvalues -- 1.07115 1.07770 1.11044 1.11614 1.11694 Alpha virt. eigenvalues -- 1.13157 1.14686 1.16175 1.16346 1.18234 Alpha virt. eigenvalues -- 1.18749 1.20315 1.22263 1.24264 1.26201 Alpha virt. eigenvalues -- 1.26456 1.26671 1.27318 1.28332 1.29264 Alpha virt. eigenvalues -- 1.30407 1.32392 1.35455 1.35695 1.36198 Alpha virt. eigenvalues -- 1.37045 1.37187 1.37628 1.37966 1.38720 Alpha virt. eigenvalues -- 1.39816 1.40086 1.40192 1.43488 1.44518 Alpha virt. eigenvalues -- 1.46884 1.47056 1.48612 1.49726 1.50280 Alpha virt. eigenvalues -- 1.51059 1.51070 1.51776 1.52642 1.52646 Alpha virt. eigenvalues -- 1.53195 1.53855 1.54025 1.54291 1.55164 Alpha virt. eigenvalues -- 1.55879 1.58132 1.61010 1.61608 1.65729 Alpha virt. eigenvalues -- 1.69588 1.70075 1.76655 1.78443 1.80536 Alpha virt. eigenvalues -- 1.80872 1.81614 1.83556 1.83795 1.85365 Alpha virt. eigenvalues -- 1.87212 1.87871 1.87940 1.88173 1.89044 Alpha virt. eigenvalues -- 1.89955 1.90065 1.91632 1.93635 1.94424 Alpha virt. eigenvalues -- 1.94636 1.95558 1.96916 1.97455 1.97927 Alpha virt. eigenvalues -- 1.98714 1.99708 2.01310 2.01396 2.02229 Alpha virt. eigenvalues -- 2.02928 2.03193 2.06204 2.06404 2.06652 Alpha virt. eigenvalues -- 2.09132 2.10705 2.11004 2.12286 2.12954 Alpha virt. eigenvalues -- 2.13873 2.14199 2.16730 2.18012 2.18847 Alpha virt. eigenvalues -- 2.19539 2.21661 2.22397 2.22793 2.25350 Alpha virt. eigenvalues -- 2.28707 2.29118 2.30412 2.30828 2.31438 Alpha virt. eigenvalues -- 2.31519 2.33123 2.33467 2.34482 2.34996 Alpha virt. eigenvalues -- 2.36904 2.37955 2.38783 2.40188 2.40629 Alpha virt. eigenvalues -- 2.41186 2.46515 2.46545 2.49618 2.50117 Alpha virt. eigenvalues -- 2.53129 2.54175 2.56715 2.57474 2.58064 Alpha virt. eigenvalues -- 2.58067 2.59625 2.62394 2.65613 2.65758 Alpha virt. eigenvalues -- 2.68008 2.68602 2.71056 2.71979 2.72093 Alpha virt. eigenvalues -- 2.73164 2.73187 2.73650 2.74499 2.74966 Alpha virt. eigenvalues -- 2.75959 2.77444 2.78184 2.80061 2.81663 Alpha virt. eigenvalues -- 2.86029 2.87847 2.89204 2.90234 2.91481 Alpha virt. eigenvalues -- 2.92618 2.95259 2.97390 2.98782 3.01510 Alpha virt. eigenvalues -- 3.02402 3.04279 3.07947 3.12550 3.14793 Alpha virt. eigenvalues -- 3.20004 3.26117 3.27762 3.28345 3.30963 Alpha virt. eigenvalues -- 3.41533 3.53009 3.57020 3.57843 4.10507 Alpha virt. eigenvalues -- 4.11345 4.12536 4.13003 4.13940 4.15249 Alpha virt. eigenvalues -- 4.17479 4.17977 4.19273 4.21014 4.26962 Alpha virt. eigenvalues -- 4.30737 4.34688 4.36019 4.45619 4.46882 Alpha virt. eigenvalues -- 4.48732 4.50800 4.58271 4.62917 4.72606 Alpha virt. eigenvalues -- 4.76040 4.84581 4.92098 4.99682 5.02176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.627126 0.498860 -0.054770 -0.038875 0.002134 0.522997 2 C 0.498860 4.626675 0.545758 -0.004894 -0.042101 -0.049159 3 C -0.054770 0.545758 4.972669 0.517961 -0.030450 -0.038686 4 C -0.038875 -0.004894 0.517961 4.861108 0.543768 -0.033335 5 C 0.002134 -0.042101 -0.030450 0.543768 4.858336 0.516885 6 C 0.522997 -0.049159 -0.038686 -0.033335 0.516885 4.974877 7 C -0.056661 -0.054415 -0.002516 0.000274 0.000042 0.003714 8 H 0.004955 -0.032138 0.356978 -0.037617 0.003959 0.000194 9 H 0.000637 0.002881 -0.038029 0.368965 -0.037133 0.004296 10 H 0.002408 0.000796 0.004190 -0.037325 0.367086 -0.036507 11 H -0.033261 0.004558 0.000267 0.003920 -0.038578 0.360928 12 O -0.032298 0.233172 -0.053759 0.002821 -0.000127 0.007062 13 N 0.197080 -0.035895 0.011471 -0.000060 0.005213 -0.073132 14 C 0.006847 0.001088 -0.000452 0.000009 0.000004 -0.000334 15 C 0.000728 -0.000084 0.000003 0.000000 0.000000 0.000019 16 C 0.000121 -0.000008 0.000003 0.000000 0.000000 -0.000001 17 C -0.000005 0.000005 0.000000 0.000000 0.000000 0.000000 18 C 0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 19 H -0.000012 0.000020 0.000000 0.000000 0.000000 0.000000 20 C -0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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-0.000005 -0.059212 4.623434 0.471254 24 C 0.000000 0.002725 0.000257 -0.063222 0.471254 4.704360 25 C 0.000000 -0.000393 -0.000001 0.002752 0.510064 -0.047909 26 C 0.000000 -0.000341 0.000000 -0.000734 -0.043135 0.495964 27 C 0.000000 0.000007 0.000000 0.000105 0.001037 -0.045604 28 H 0.000000 0.000002 0.000000 -0.000027 -0.033077 0.005923 29 C 0.000000 0.000007 0.000000 0.000269 -0.038790 -0.000320 30 H 0.000000 -0.000002 0.000014 -0.000009 0.004729 -0.031432 31 H 0.000000 0.000000 0.000000 0.000001 0.002506 0.000694 32 H 0.000000 0.000000 0.000000 -0.000002 0.000590 0.003121 33 N 0.000004 -0.062918 0.000308 0.406715 0.336424 -0.058161 34 O 0.000000 -0.045554 0.007966 0.319935 -0.040760 0.245129 35 O -0.000343 -0.061658 -0.000029 -0.005935 0.000193 -0.000063 36 H -0.000057 -0.011309 -0.000007 -0.002163 0.000338 0.000493 37 O -0.000031 0.003826 0.002063 -0.000080 0.000000 0.000000 38 H -0.000014 -0.000099 -0.000064 0.000001 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 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0.002814 -0.001787 35 O 0.000021 0.000000 0.000000 -0.000011 0.000000 0.000000 36 H -0.000280 -0.000013 0.000000 0.000160 0.000001 0.000000 37 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 -0.000081 0.000004 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 -0.000010 0.000005 0.002141 -0.000010 15 C 0.000000 0.000000 -0.000101 0.000384 0.000210 -0.000007 16 C 0.000000 0.000000 0.000240 -0.000082 -0.055394 0.004567 17 C 0.000000 0.000000 0.006273 -0.003904 0.004191 -0.000281 18 C 0.000000 0.000000 -0.006202 0.002451 0.317981 -0.022880 19 H 0.000000 0.000000 0.000004 0.000000 -0.000343 -0.000057 20 C 0.000000 0.000000 -0.062918 -0.045554 -0.061658 -0.011309 21 H 0.000000 0.000000 0.000308 0.007966 -0.000029 -0.000007 22 C 0.000001 -0.000002 0.406715 0.319935 -0.005935 -0.002163 23 C 0.002506 0.000590 0.336424 -0.040760 0.000193 0.000338 24 C 0.000694 0.003121 -0.058161 0.245129 -0.000063 0.000493 25 C -0.036915 0.004292 -0.071700 0.007563 0.000021 -0.000280 26 C 0.004326 -0.038853 0.013375 -0.056662 0.000000 -0.000013 27 C 0.366687 -0.037982 0.004888 -0.000133 0.000000 0.000000 28 H -0.004766 -0.000135 -0.002632 -0.000043 -0.000011 0.000160 29 C -0.038894 0.367790 -0.000297 0.002814 0.000000 0.000001 30 H -0.000131 -0.004815 -0.000113 -0.001787 0.000000 0.000000 31 H 0.568392 -0.005182 -0.000093 0.000001 0.000000 0.000000 32 H -0.005182 0.565923 0.000002 -0.000045 0.000000 0.000000 33 N -0.000093 0.000002 7.140858 -0.116509 -0.035245 0.069860 34 O 0.000001 -0.000045 -0.116509 8.191082 -0.000010 0.000494 35 O 0.000000 0.000000 -0.035245 -0.000010 8.284046 0.229359 36 H 0.000000 0.000000 0.069860 0.000494 0.229359 0.291158 37 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 1 C 0.002859 -0.002139 2 C -0.000104 0.003264 3 C 0.000001 0.000002 4 C 0.000000 0.000000 5 C 0.000000 -0.000011 6 C -0.000033 -0.001486 7 C -0.022302 -0.018880 8 H 0.000000 0.000001 9 H 0.000000 0.000000 10 H 0.000000 -0.000001 11 H -0.000022 0.000495 12 O -0.000013 0.001177 13 N -0.087424 0.169031 14 C -0.069891 -0.012504 15 C 0.395826 -0.020463 16 C 0.005540 0.000006 17 C -0.060442 0.002430 18 C 0.000134 -0.000011 19 H -0.000031 -0.000014 20 C 0.003826 -0.000099 21 H 0.002063 -0.000064 22 C -0.000080 0.000001 23 C 0.000000 0.000000 24 C 0.000000 0.000000 25 C 0.000000 0.000000 26 C 0.000000 0.000000 27 C 0.000000 0.000000 28 H 0.000000 0.000000 29 C 0.000000 0.000000 30 H 0.000000 0.000000 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 N 0.000000 0.000000 34 O 0.000000 0.000000 35 O 0.000000 0.000000 36 H 0.000000 0.000000 37 O 8.372401 0.136476 38 H 0.136476 0.304590 Mulliken charges: 1 1 C 0.351265 2 C 0.301721 3 C -0.190642 4 C -0.146718 5 C -0.149027 6 C -0.158300 7 C 0.571519 8 H 0.169906 9 H 0.151849 10 H 0.151500 11 H 0.166235 12 O -0.514792 13 N -0.745046 14 C -0.012259 15 C 0.409885 16 C -0.231283 17 C -0.278077 18 C 0.293139 19 H 0.156701 20 C 0.074697 21 H 0.164623 22 C 0.546324 23 C 0.258525 24 C 0.316659 25 C -0.164234 26 C -0.185566 27 C -0.150089 28 H 0.156384 29 C -0.148402 30 H 0.161511 31 H 0.143375 32 H 0.145296 33 N -0.624964 34 O -0.512336 35 O -0.679373 36 H 0.440576 37 O -0.678783 38 H 0.438202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.351265 2 C 0.301721 3 C -0.020737 4 C 0.005131 5 C 0.002473 6 C 0.007934 7 C 0.571519 12 O -0.514792 13 N -0.306845 14 C -0.012259 15 C 0.409885 16 C -0.074582 17 C -0.113453 18 C 0.293139 20 C 0.074697 22 C 0.546324 23 C 0.258525 24 C 0.316659 25 C -0.007850 26 C -0.024055 27 C -0.006714 29 C -0.003106 33 N -0.624964 34 O -0.512336 35 O -0.238798 37 O -0.678783 Electronic spatial extent (au): = 14391.1157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2975 Y= -0.1193 Z= 0.0009 Tot= 2.3006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.3317 YY= -147.0709 ZZ= -150.0929 XY= -5.4519 XZ= 0.0023 YZ= 0.0052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.1668 YY= -20.5724 ZZ= -23.5944 XY= -5.4519 XZ= 0.0023 YZ= 0.0052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -81.5061 YYY= -2.0349 ZZZ= -0.0054 XYY= -6.1089 XXY= -14.4320 XXZ= -0.0052 XZZ= -0.8792 YZZ= 0.5936 YYZ= 0.0015 XYZ= 0.0445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14294.4968 YYYY= -1469.2630 ZZZZ= -144.7133 XXXY= -48.0322 XXXZ= 0.2479 YYYX= -54.6869 YYYZ= 0.1588 ZZZX= 0.0483 ZZZY= 0.1080 XXYY= -2844.0873 XXZZ= -3278.1107 YYZZ= -279.3544 XXYZ= 0.0410 YYXZ= 0.0337 ZZXY= 2.2401 N-N= 2.059224951311D+03 E-N=-6.863950595940D+03 KE= 1.169027533774D+03 1\1\GINC-C-2-9\SP\RCAM-B3LYP TD-FC\6-31G(d)\C20H12N2O4\CHXTK\16-Nov-20 15\0\\# td=(50-50,nstates=4) cam-b3lyp/6-31g(d) geom=(modredundant,con nectivity)\\Title Card Required\\0,1\C,0,4.836979,-0.70237,-0.000385\C ,0,4.88995,0.689198,0.000219\C,0,6.06742,1.404096,0.000657\C,0,7.23727 ,0.647178,0.000433\C,0,7.202461,-0.750682,-0.000158\C,0,6.002056,-1.45 4631,-0.000588\C,0,2.78988,0.106548,-0.000412\H,0,6.075662,2.487461,0. 001116\H,0,8.1953,1.155523,0.00076\H,0,8.136558,-1.302234,-0.000251\H, 0,5.975767,-2.53808,-0.000983\O,0,3.599709,1.181083,0.000261\N,0,3.487 761,-1.025621,-0.000486\C,0,1.38408,0.146755,-0.000194\C,0,0.730951,-1 .138904,-0.000566\C,0,0.661452,1.36188,0.000253\C,0,-0.693048,-1.09041 3,-0.000407\C,0,-0.707682,1.364231,0.000427\H,0,1.185272,2.311138,0.00 0519\C,0,-1.386866,0.100647,0.000059\H,0,-1.22236,-2.035371,-0.000652\ C,0,-2.843223,0.0857,0.000069\C,0,-4.916482,0.598524,-0.000299\C,0,-4. 818162,-0.790421,0.000446\C,0,-6.16681,1.209961,-0.000772\C,0,-5.90859 1,-1.639338,0.000773\C,0,-7.277918,0.378646,-0.00048\H,0,-6.259057,2.2 9013,-0.001326\C,0,-7.152353,-1.018656,0.000277\H,0,-5.79648,-2.717074 ,0.001358\H,0,-8.270337,0.817312,-0.000821\H,0,-8.04822,-1.630711,0.00 0495\N,0,-3.628013,1.12036,-0.000337\O,0,-3.488033,-1.112342,0.000778\ O,0,-1.360339,2.549775,0.00118\H,0,-2.328615,2.385503,0.000366\O,0,1.3 66547,-2.249381,-0.000958\H,0,2.807025,-1.887556,-0.001013\\Version=AS 64L-G09RevD.01\State=1-A\HF=-1179.1908202\RMSD=6.604e-09\PG=C01 [X(C20 H12N2O4)]\\@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 1 hours 25 minutes 1.2 seconds. File lengths (MBytes): RWF= 529 Int= 0 D2E= 0 Chk= 56 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 13:50:54 2015.