Entering Gaussian System, Link 0=g09 Input=20.com Output=20.log Initial command: /share/apps/g09/l1.exe "/tmp/Gau-54429.inp" -scrdir="/tmp/" Entering Link 1 = /share/apps/g09/l1.exe PID= 54430. 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 15-Aug-2016 ****************************************** ---------------------------------- # cam-b3lyp/6-31G(d) td(nstates=1) ---------------------------------- 1/38=1/1; 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=1/1; 9/41=1,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ----- hello ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.92572 -0.64723 -0.0282 C -4.87853 0.74022 0.07854 C -5.99947 1.54624 0.13957 C -7.21944 0.88227 0.08757 C -7.29354 -0.51467 -0.01993 C -6.15269 -1.30232 -0.07964 C -2.87237 -0.05941 0.01872 H -5.9269 2.62416 0.22254 H -8.13724 1.45923 0.13123 H -8.26916 -0.98805 -0.05709 H -6.20538 -2.38195 -0.1627 O -3.56139 1.10964 0.10805 N -3.61857 -1.1192 -0.0634 C -1.41471 -0.01919 0.02293 C -0.6935 -1.26069 -0.07208 C -0.77004 1.18959 0.1163 C 0.67362 -1.23775 -0.06933 C 0.66633 1.28616 0.12461 H -1.33218 2.11276 0.18685 C 1.35911 0.01391 0.02748 C 2.74437 -0.01527 0.02644 C 4.91416 0.60113 0.07573 C 4.93748 -0.80089 -0.03204 C 6.07467 1.35285 0.13455 C 6.15202 -1.46681 -0.08218 C 7.28602 0.66646 0.08279 H 6.04263 2.43391 0.21765 C 7.32838 -0.72295 -0.02402 H 6.18894 -2.5488 -0.16532 H 8.21386 1.22777 0.12672 H 8.28696 -1.22948 -0.06218 N 3.58206 1.03196 0.1077 O 1.27332 2.38029 0.20896 H 3.18984 1.97085 0.17937 O -1.31002 -2.46866 -0.1654 H -2.28359 -2.33393 -0.15582 C 3.53859 -1.23871 -0.06695 C 2.92311 -2.42539 -0.1588 C 1.43208 -2.53828 -0.16886 H 1.1189 -3.07848 -1.075 H 1.11734 -3.21089 0.64325 H 3.49512 -3.34734 -0.22924 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.925719 -0.647226 -0.028203 2 6 0 -4.878526 0.740223 0.078537 3 6 0 -5.999470 1.546239 0.139573 4 6 0 -7.219444 0.882265 0.087566 5 6 0 -7.293536 -0.514666 -0.019929 6 6 0 -6.152687 -1.302316 -0.079640 7 6 0 -2.872368 -0.059408 0.018722 8 1 0 -5.926897 2.624156 0.222542 9 1 0 -8.137244 1.459232 0.131234 10 1 0 -8.269163 -0.988049 -0.057085 11 1 0 -6.205380 -2.381954 -0.162701 12 8 0 -3.561387 1.109639 0.108049 13 7 0 -3.618570 -1.119200 -0.063402 14 6 0 -1.414708 -0.019185 0.022931 15 6 0 -0.693495 -1.260688 -0.072082 16 6 0 -0.770039 1.189585 0.116297 17 6 0 0.673621 -1.237750 -0.069329 18 6 0 0.666325 1.286157 0.124608 19 1 0 -1.332184 2.112759 0.186847 20 6 0 1.359110 0.013914 0.027476 21 6 0 2.744370 -0.015267 0.026438 22 6 0 4.914157 0.601129 0.075731 23 6 0 4.937484 -0.800892 -0.032039 24 6 0 6.074671 1.352853 0.134550 25 6 0 6.152020 -1.466805 -0.082183 26 6 0 7.286019 0.666456 0.082786 27 1 0 6.042633 2.433910 0.217652 28 6 0 7.328376 -0.722947 -0.024024 29 1 0 6.188938 -2.548804 -0.165321 30 1 0 8.213863 1.227773 0.126718 31 1 0 8.286963 -1.229482 -0.062181 32 7 0 3.582060 1.031960 0.107697 33 8 0 1.273315 2.380285 0.208958 34 1 0 3.189844 1.970845 0.179368 35 8 0 -1.310022 -2.468658 -0.165397 36 1 0 -2.283592 -2.333928 -0.155823 37 6 0 3.538590 -1.238712 -0.066946 38 6 0 2.923106 -2.425394 -0.158795 39 6 0 1.432075 -2.538277 -0.168859 40 1 0 1.118897 -3.078482 -1.074999 41 1 0 1.117338 -3.210893 0.643254 42 1 0 3.495124 -3.347343 -0.229238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392349 0.000000 3 C 2.447934 1.381992 0.000000 4 C 2.759333 2.345241 1.389929 0.000000 5 C 2.371539 2.723365 2.438724 1.403019 0.000000 6 C 1.391847 2.412565 2.861083 2.436867 1.387622 7 C 2.136348 2.160476 3.517311 4.448433 4.444714 8 H 3.430331 2.160792 1.083539 2.173265 3.432011 9 H 3.844019 3.337513 2.139560 1.084968 2.151968 10 H 3.360895 3.808115 3.407755 2.149630 1.085044 11 H 2.159839 3.400989 3.945183 3.427256 2.165925 12 O 2.228574 1.368282 2.477067 3.665174 4.072307 13 N 1.390193 2.250575 3.579727 4.122493 3.724611 14 C 3.567106 3.546523 4.846050 5.874670 5.899827 15 C 4.276679 4.641208 6.006414 6.870644 6.642274 16 C 4.545815 4.133161 5.241631 6.456787 6.743815 17 C 5.630543 5.895810 7.233559 8.174323 8.000055 18 C 5.918807 5.571852 6.670884 7.896192 8.162306 19 H 4.536216 3.804225 4.701780 6.015297 6.517963 20 C 6.319753 6.279987 7.517266 8.622600 8.668906 21 C 7.696273 7.660419 8.882896 10.004344 10.050428 22 C 9.919292 9.793671 10.954659 12.136863 12.258953 23 C 9.864401 9.936866 11.187289 12.273476 12.234375 24 C 11.181922 10.970459 12.075691 13.302524 13.498905 25 C 11.108147 11.250322 12.521434 13.577297 13.479370 26 C 12.282696 12.164769 13.314708 14.507069 14.627680 27 H 11.395551 11.052585 12.075028 13.353172 13.660306 28 C 12.254330 12.294708 13.520630 14.636537 14.623396 29 H 11.276985 11.548417 12.861556 13.842720 13.635834 30 H 13.273592 13.101552 14.216906 15.437224 15.605673 31 H 13.225549 13.312762 14.554982 15.650257 15.596945 32 N 8.672972 8.465665 9.595375 10.802560 10.985760 33 O 6.902905 6.368042 7.320782 8.624718 9.045666 34 H 8.529932 8.162303 9.199205 10.466456 10.775841 35 O 4.050889 4.805272 6.180884 6.798084 6.296164 36 H 3.137210 4.029766 5.380586 5.896251 5.331765 37 C 8.485039 8.647843 9.938470 10.966208 10.856399 38 C 8.048788 8.422762 9.771144 10.671112 10.394707 39 C 6.634561 7.115719 8.485650 9.306699 8.958430 40 H 6.598801 7.202932 8.575219 9.304139 8.857503 41 H 6.598620 7.202819 8.575136 9.304013 8.857328 42 H 8.845431 9.323140 10.687866 11.523537 11.156301 6 7 8 9 10 6 C 0.000000 7 C 3.509272 0.000000 8 H 3.944550 4.071020 0.000000 9 H 3.407210 5.480679 2.500204 0.000000 10 H 2.139800 5.476634 4.314212 2.458058 0.000000 11 H 1.084110 4.066461 5.028628 4.309664 2.492654 12 O 3.545080 1.359926 2.811140 4.589250 5.156619 13 N 2.540776 1.298738 4.407136 5.206209 4.652446 14 C 4.909724 1.458221 5.233254 6.884035 6.923052 15 C 5.459356 2.489740 6.524363 7.927717 7.580587 16 C 5.934717 2.447303 5.353734 7.372153 7.810827 17 C 6.826621 3.737684 7.652865 9.216576 8.946278 18 C 7.296632 3.787361 6.728329 8.805273 9.222146 19 H 5.913628 2.668097 4.623223 6.836595 7.602381 20 C 7.626993 4.232122 7.741919 9.606271 9.680636 21 C 8.990293 5.616917 9.066194 10.981560 11.056726 22 C 11.230418 7.814700 11.029172 13.079698 13.279422 23 C 11.101603 7.845136 11.394321 13.269639 13.207997 24 C 12.514155 9.058554 12.069034 14.212314 14.534859 25 C 12.305807 9.134031 12.756530 14.587334 14.429150 26 C 13.583124 10.184489 13.357892 15.443700 15.643549 27 H 12.758276 9.259236 11.971043 14.213598 14.717771 28 C 13.493622 10.222392 13.673557 15.619584 15.599827 29 H 12.404708 9.398842 13.179659 14.879240 14.542502 30 H 14.589095 11.161228 14.209861 16.352746 16.632312 31 H 14.439844 11.220797 14.729746 16.643953 16.557887 32 N 10.012454 6.546651 9.642020 11.727114 12.023272 33 O 8.293994 4.814040 7.204354 9.455845 10.123010 34 H 9.902704 6.395166 9.140221 11.338738 11.837221 35 O 4.981878 2.877379 6.884968 7.882085 7.115728 36 H 4.004987 2.355964 6.164368 6.981096 6.135813 37 C 9.691494 6.519086 10.227463 11.985127 11.810417 38 C 9.145359 6.262341 10.196368 11.726286 11.284644 39 C 7.685322 4.970735 8.997687 10.375066 9.824954 40 H 7.551254 5.122619 9.156796 10.378921 9.671697 41 H 7.551060 5.122465 9.156748 10.378801 9.671500 42 H 9.863304 7.170562 11.164111 12.591469 11.999765 11 12 13 14 15 11 H 0.000000 12 O 4.388078 0.000000 13 N 2.880277 2.236155 0.000000 14 C 5.344874 2.426874 2.464649 0.000000 15 C 5.625507 3.725010 2.928508 1.438925 0.000000 16 C 6.509736 2.792505 3.671091 1.373113 2.458695 17 C 6.974136 4.845306 4.293832 2.419614 1.367311 18 C 7.794736 4.231428 4.917460 2.458649 2.893824 19 H 6.638725 2.445773 3.966831 2.139828 3.443125 20 C 7.937119 5.041666 5.105830 2.774019 2.418204 21 C 9.259320 6.405829 6.458618 4.159081 3.657827 22 C 11.515196 8.490846 8.705534 6.359411 5.910497 23 C 11.255232 8.712093 8.562030 6.400346 5.649862 24 C 12.838878 9.639163 10.005456 7.614837 7.258193 25 C 12.391502 10.051096 9.776789 7.704676 6.848625 26 C 13.833688 10.856485 11.050792 8.727906 8.210390 27 H 13.166284 9.695510 10.297690 7.852867 7.688265 28 C 13.635765 11.043675 10.954186 8.771488 8.040018 29 H 12.395441 10.417666 9.911678 8.015600 7.002558 30 H 14.867026 11.775857 12.064448 9.709534 9.250567 31 H 14.538442 12.078239 11.906044 9.777243 8.980518 32 N 10.369277 7.143869 7.517036 5.106837 4.854784 33 O 8.874003 4.999907 6.020890 3.607981 4.147772 34 H 10.360217 6.806312 7.480763 5.018624 5.058296 35 O 4.896127 4.236464 2.675973 2.458932 1.359413 36 H 3.922088 3.682464 1.807283 2.478900 1.920225 37 C 9.811275 7.480311 7.158159 5.102008 4.232145 38 C 9.128590 7.390285 6.671489 4.963819 3.800508 39 C 7.639057 6.190205 5.247277 3.806150 2.481864 40 H 7.413668 6.391011 5.225486 4.121153 2.755900 41 H 7.413427 6.390924 5.225262 4.121051 2.755743 42 H 9.748650 8.353011 7.456324 5.936891 4.682238 16 17 18 19 20 16 C 0.000000 17 C 2.830294 0.000000 18 C 1.439631 2.531358 0.000000 19 H 1.083160 3.913412 2.163604 0.000000 20 C 2.433797 1.430360 1.451891 3.416667 0.000000 21 C 3.716290 2.406582 2.453897 4.601360 1.385568 22 C 5.714719 4.624356 4.302991 6.427608 3.603541 23 C 6.046472 4.286346 4.756376 6.917081 3.670451 24 C 6.846681 5.993674 5.408766 7.445918 4.903136 25 C 7.416920 5.483200 6.141206 8.300540 5.017623 26 C 8.073095 6.882801 6.648769 8.739339 5.962979 27 H 6.926118 6.510740 5.498244 7.381871 5.275219 28 C 8.322367 6.674791 6.959994 9.115426 6.014795 29 H 7.904570 5.669815 6.729802 8.855590 5.471008 30 H 8.983989 7.935521 7.547764 9.587170 6.962108 31 H 9.376195 7.613350 8.027294 10.186294 7.039121 32 N 4.354961 3.693500 2.926843 5.032314 2.446295 33 O 2.366780 3.677942 1.254061 2.619291 2.374870 34 H 4.036709 4.085133 2.615329 4.524260 2.684071 35 O 3.708595 2.336494 4.253080 4.594992 3.650292 36 H 3.844481 3.155027 4.678212 4.560222 4.337654 37 C 4.949191 2.864970 3.829042 5.917872 2.515576 38 C 5.175236 2.545326 4.353044 6.230714 2.903619 39 C 4.339075 1.508817 3.911367 5.422157 2.560771 40 H 4.817018 2.144280 4.549061 5.877843 3.291818 41 H 4.817062 2.144284 4.549271 5.877902 3.291962 42 H 6.236564 3.526589 5.440279 7.299914 3.990803 21 22 23 24 25 21 C 0.000000 22 C 2.256180 0.000000 23 C 2.330317 1.406350 0.000000 24 C 3.601992 1.383959 2.441222 0.000000 25 C 3.705515 2.415283 1.386020 2.829033 0.000000 26 C 4.592875 2.372772 2.771626 1.393264 2.421564 27 H 4.112611 2.157009 3.427484 1.084720 3.913751 28 C 4.638585 2.755283 2.392176 2.430199 1.393026 29 H 4.280261 3.406648 2.153856 3.914832 1.085816 30 H 5.609863 3.359069 3.856857 2.142860 3.399351 31 H 5.674725 3.840049 3.376923 3.406082 2.148186 32 N 1.343507 1.400400 2.283867 2.513325 3.589509 33 O 2.817088 4.054488 4.858405 4.910618 6.219857 34 H 2.041195 2.204568 3.283514 2.950619 4.545364 35 O 4.742786 6.944216 6.467655 8.320313 7.529456 36 H 5.539838 7.776617 7.383052 9.139870 8.480382 37 C 1.461617 2.301642 1.466223 3.631600 2.623409 38 C 2.423834 3.630307 2.590906 4.928850 3.369072 39 C 2.850586 4.694741 3.914731 6.065200 4.840810 40 H 3.638490 5.409964 4.566923 6.757177 5.377315 41 H 3.638643 5.410123 4.567017 6.757345 5.377372 42 H 3.425162 4.206791 2.933207 5.373848 3.258396 26 27 28 29 30 26 C 0.000000 27 H 2.165200 0.000000 28 C 1.394146 3.417205 0.000000 29 H 3.406324 4.999551 2.156858 0.000000 30 H 1.085312 2.485412 2.147584 4.295130 0.000000 31 H 2.148833 4.305318 1.084861 2.480516 2.465589 32 N 3.722033 2.834074 4.139074 4.437592 4.635979 33 O 6.253458 4.769627 6.807943 6.971324 7.036068 34 H 4.299931 2.890381 4.942199 5.435127 5.078946 35 O 9.153276 8.845532 8.814160 7.499388 10.220241 36 H 10.031784 9.601968 9.746926 8.475260 11.088828 37 C 4.206579 4.454142 3.824962 2.958101 5.289540 38 C 5.352841 5.786709 4.724711 3.268169 6.435779 39 C 6.678495 6.791854 6.171124 4.756876 7.762934 40 H 7.307422 7.503372 6.723892 5.178165 8.386090 41 H 7.307570 7.503564 6.723996 5.178154 8.386253 42 H 5.529813 6.333435 4.650095 2.810406 6.582164 31 32 33 34 35 31 H 0.000000 32 N 5.222939 0.000000 33 O 7.892730 2.675544 0.000000 34 H 6.023376 1.020037 1.960000 0.000000 35 O 9.677207 6.021742 5.506907 6.330627 0.000000 36 H 10.628509 6.767904 5.916794 6.971508 0.982895 37 C 4.748384 2.277793 4.278403 3.237831 5.003149 38 C 5.496408 3.529665 5.094272 4.417287 4.233354 39 C 6.979528 4.176782 4.935606 4.852133 2.742983 40 H 7.471665 4.935755 5.609860 5.599818 2.664378 41 H 7.471757 4.935937 5.610188 5.600079 2.664002 42 H 5.241657 4.393106 6.159072 5.342591 4.885242 36 37 38 39 40 36 H 0.000000 37 C 5.924964 0.000000 38 C 5.207502 1.339952 0.000000 39 C 3.721305 2.477228 1.495332 0.000000 40 H 3.602246 3.202474 2.126293 1.100451 0.000000 41 H 3.601932 3.202553 2.126285 1.100454 1.723348 42 H 5.867364 2.115314 1.087270 2.216846 2.536543 41 42 41 H 0.000000 42 H 2.536479 0.000000 Stoichiometry C23H14N2O3 Framework group C1[X(C23H14N2O3)] Deg. of freedom 120 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 -5.038252 0.562207 -0.000071 2 6 0 -5.018781 -0.830005 -0.000096 3 6 0 -6.155601 -1.615845 -0.000063 4 6 0 -7.362070 -0.925674 -0.000091 5 6 0 -7.408245 0.476585 -0.000061 6 6 0 -6.251891 1.243618 0.000009 7 6 0 -2.997051 -0.068254 -0.000145 8 1 0 -6.104573 -2.698181 -0.000096 9 1 0 -8.291211 -1.485898 -0.000137 10 1 0 -8.374222 0.970759 -0.000089 11 1 0 -6.283009 2.327281 0.000017 12 8 0 -3.709283 -1.226754 -0.000143 13 7 0 -3.721936 1.009365 -0.000107 14 6 0 -1.540485 -0.137703 -0.000087 15 6 0 -0.794618 1.092821 0.000051 16 6 0 -0.920088 -1.362671 0.000005 17 6 0 0.571768 1.042517 0.000164 18 6 0 0.514061 -1.488182 0.000276 19 1 0 -1.500560 -2.277158 -0.000017 20 6 0 1.232120 -0.226287 0.000148 21 6 0 2.617686 -0.224706 0.000059 22 6 0 4.774729 -0.886156 -0.000091 23 6 0 4.826055 0.519258 -0.000100 24 6 0 5.919997 -1.663139 -0.000177 25 6 0 6.053650 1.162735 -0.000177 26 6 0 7.144814 -0.999054 -0.000212 27 1 0 5.866373 -2.746532 -0.000185 28 6 0 7.214914 0.393328 -0.000195 29 1 0 6.112173 2.246973 -0.000201 30 1 0 8.061261 -1.580454 -0.000238 31 1 0 8.183428 0.882107 -0.000211 32 7 0 3.434292 -1.291555 -0.000006 33 8 0 1.099076 -2.597428 0.000539 34 1 0 3.023401 -2.225173 0.000194 35 8 0 -1.386894 2.316427 -0.000008 36 1 0 -2.362961 2.200775 -0.000007 37 6 0 3.436185 0.986237 0.000016 38 6 0 2.844527 2.188490 0.000128 39 6 0 1.356047 2.331484 0.000311 40 1 0 1.054349 2.945695 0.862120 41 1 0 1.054181 2.945997 -0.861228 42 1 0 3.434845 3.101551 0.000146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7281144 0.0712081 0.0648894 Standard basis: 6-31G(d) (6D, 7F) There are 448 symmetry adapted cartesian basis functions of A symmetry. There are 448 symmetry adapted basis functions of A symmetry. 448 basis functions, 840 primitive gaussians, 448 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2314.9555331242 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 448 RedAO= T EigKep= 2.48D-04 NBF= 448 NBsUse= 448 1.00D-06 EigRej= -1.00D+00 NBFU= 448 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) = -1219.45250088 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 2.0088 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: 29 448 NBasis= 448 NAE= 95 NBE= 95 NFC= 28 NFV= 0 NROrb= 420 NOA= 67 NOB= 67 NVA= 353 NVB= 353 Would need an additional 30358700000 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 8 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 8 NMult 0 NNew 8 CISAX will form 8 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 8 NNew 4 Iteration 3 Dimension 16 NMult 12 NNew 4 Iteration 4 Dimension 20 NMult 16 NNew 4 Iteration 5 Dimension 24 NMult 20 NNew 4 Iteration 6 Dimension 28 NMult 24 NNew 4 Iteration 7 Dimension 32 NMult 28 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.9207 -0.9317 0.0000 4.5572 0.2552 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.1605 0.0878 0.0000 0.0335 0.2656 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0001 0.0000 0.3264 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.4909 0.0206 0.0116 0.1735 0.0000 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 0.0013 0.0765 -0.0068 0.0237 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 0.0731 0.0015 -0.0068 0.0226 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.3082 -0.0818 0.0000 0.3901 0.2601 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 2.2862 eV 542.33 nm f=0.2552 =0.000 95 -> 96 0.70578 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1219.36848613 Copying the excited state density for this state as the 1-particle RhoCI density. SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 1 LETran= 28. ********************************************************************** 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) (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) (A) (A) (A) (A) (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 -- -19.30679 -19.22172 -19.15861 -14.45799 -14.42326 Alpha occ. eigenvalues -- -10.37630 -10.33024 -10.32942 -10.31489 -10.31146 Alpha occ. eigenvalues -- -10.30826 -10.30249 -10.29944 -10.28913 -10.28809 Alpha occ. eigenvalues -- -10.28102 -10.28018 -10.27901 -10.27809 -10.27704 Alpha occ. eigenvalues -- -10.27675 -10.27634 -10.27574 -10.27326 -10.26991 Alpha occ. eigenvalues -- -10.26635 -10.25837 -10.25286 -1.22824 -1.11792 Alpha occ. eigenvalues -- -1.08713 -1.06022 -1.02352 -0.95403 -0.94753 Alpha occ. eigenvalues -- -0.94376 -0.91278 -0.87596 -0.85256 -0.84431 Alpha occ. eigenvalues -- -0.83968 -0.82369 -0.81383 -0.77516 -0.74745 Alpha occ. eigenvalues -- -0.73685 -0.71172 -0.70121 -0.69121 -0.67876 Alpha occ. eigenvalues -- -0.66727 -0.65237 -0.63077 -0.60701 -0.60128 Alpha occ. eigenvalues -- -0.59347 -0.59040 -0.57592 -0.56621 -0.56171 Alpha occ. eigenvalues -- -0.54321 -0.53145 -0.53133 -0.52310 -0.52016 Alpha occ. eigenvalues -- -0.51486 -0.51153 -0.50245 -0.50108 -0.49009 Alpha occ. eigenvalues -- -0.48146 -0.47053 -0.46587 -0.46159 -0.45055 Alpha occ. eigenvalues -- -0.44440 -0.43911 -0.43551 -0.43540 -0.43059 Alpha occ. eigenvalues -- -0.42604 -0.41402 -0.41194 -0.40740 -0.40296 Alpha occ. eigenvalues -- -0.37446 -0.36398 -0.34910 -0.33774 -0.30750 Alpha occ. eigenvalues -- -0.30090 -0.29485 -0.28581 -0.27387 -0.21391 Alpha virt. eigenvalues -- -0.04997 -0.00641 0.02824 0.04832 0.05745 Alpha virt. eigenvalues -- 0.07270 0.08638 0.12104 0.13839 0.13869 Alpha virt. eigenvalues -- 0.14952 0.17266 0.17359 0.18261 0.18763 Alpha virt. eigenvalues -- 0.19391 0.19877 0.21167 0.21741 0.21761 Alpha virt. eigenvalues -- 0.22152 0.22257 0.22973 0.23096 0.23603 Alpha virt. eigenvalues -- 0.23722 0.25016 0.26635 0.26868 0.28342 Alpha virt. eigenvalues -- 0.29314 0.29713 0.31345 0.32015 0.32285 Alpha virt. eigenvalues -- 0.33803 0.34726 0.36139 0.36336 0.37724 Alpha virt. eigenvalues -- 0.37878 0.38530 0.40558 0.41072 0.42326 Alpha virt. eigenvalues -- 0.43676 0.44335 0.45487 0.46815 0.49651 Alpha virt. eigenvalues -- 0.51107 0.52463 0.52717 0.53287 0.54935 Alpha virt. eigenvalues -- 0.55175 0.55305 0.55606 0.56256 0.57287 Alpha virt. eigenvalues -- 0.57379 0.58257 0.58382 0.59071 0.60003 Alpha virt. eigenvalues -- 0.60901 0.61105 0.61295 0.62233 0.63087 Alpha virt. eigenvalues -- 0.63373 0.63485 0.64286 0.64411 0.65136 Alpha virt. eigenvalues -- 0.65253 0.65383 0.65966 0.66016 0.66466 Alpha virt. eigenvalues -- 0.66544 0.66767 0.67061 0.67735 0.68055 Alpha virt. eigenvalues -- 0.68430 0.68559 0.69483 0.70220 0.71071 Alpha virt. eigenvalues -- 0.71158 0.72281 0.72465 0.72883 0.74485 Alpha virt. eigenvalues -- 0.75451 0.76559 0.77592 0.78342 0.80494 Alpha virt. eigenvalues -- 0.81042 0.81706 0.82341 0.85075 0.86455 Alpha virt. eigenvalues -- 0.86815 0.87044 0.87329 0.88091 0.88146 Alpha virt. eigenvalues -- 0.88507 0.89037 0.89527 0.90022 0.90935 Alpha virt. eigenvalues -- 0.91143 0.91735 0.92574 0.92660 0.93530 Alpha virt. eigenvalues -- 0.93751 0.95274 0.96578 0.96856 0.97570 Alpha virt. eigenvalues -- 0.98755 0.99101 0.99653 1.00077 1.00649 Alpha virt. eigenvalues -- 1.01642 1.02575 1.02966 1.04116 1.05409 Alpha virt. eigenvalues -- 1.06644 1.06774 1.07595 1.08526 1.09293 Alpha virt. eigenvalues -- 1.09840 1.12942 1.14199 1.14271 1.15388 Alpha virt. eigenvalues -- 1.16629 1.18722 1.18885 1.20824 1.22140 Alpha virt. eigenvalues -- 1.23118 1.25059 1.26085 1.26477 1.27068 Alpha virt. eigenvalues -- 1.27540 1.28358 1.28979 1.30183 1.30474 Alpha virt. eigenvalues -- 1.33215 1.33966 1.35929 1.36861 1.37183 Alpha virt. eigenvalues -- 1.38055 1.38800 1.38871 1.39346 1.39756 Alpha virt. eigenvalues -- 1.40126 1.42479 1.42955 1.44989 1.46307 Alpha virt. eigenvalues -- 1.47411 1.47480 1.49333 1.50297 1.51223 Alpha virt. eigenvalues -- 1.51284 1.51834 1.52518 1.53099 1.53855 Alpha virt. eigenvalues -- 1.54307 1.54858 1.55084 1.55724 1.55918 Alpha virt. eigenvalues -- 1.57995 1.59168 1.63046 1.64541 1.64930 Alpha virt. eigenvalues -- 1.69856 1.70053 1.74561 1.76291 1.76786 Alpha virt. eigenvalues -- 1.77278 1.78650 1.81294 1.81605 1.81708 Alpha virt. eigenvalues -- 1.82133 1.84186 1.84660 1.86313 1.87260 Alpha virt. eigenvalues -- 1.87790 1.88465 1.89277 1.90088 1.91316 Alpha virt. eigenvalues -- 1.91992 1.92105 1.93610 1.95036 1.96800 Alpha virt. eigenvalues -- 1.97490 1.98012 1.98633 1.99233 2.00298 Alpha virt. eigenvalues -- 2.00444 2.01246 2.01653 2.02569 2.03203 Alpha virt. eigenvalues -- 2.04201 2.05941 2.06775 2.08215 2.09036 Alpha virt. eigenvalues -- 2.09734 2.11024 2.11499 2.13474 2.15128 Alpha virt. eigenvalues -- 2.15674 2.17191 2.18644 2.19189 2.19621 Alpha virt. eigenvalues -- 2.20367 2.21336 2.23356 2.24848 2.25253 Alpha virt. eigenvalues -- 2.28206 2.29084 2.30167 2.30220 2.31897 Alpha virt. eigenvalues -- 2.32738 2.33148 2.33447 2.33673 2.33795 Alpha virt. eigenvalues -- 2.35698 2.35803 2.37900 2.38205 2.40530 Alpha virt. eigenvalues -- 2.40681 2.41126 2.43155 2.44365 2.47581 Alpha virt. eigenvalues -- 2.47812 2.50325 2.50567 2.52720 2.55495 Alpha virt. eigenvalues -- 2.56487 2.57523 2.58514 2.59771 2.60151 Alpha virt. eigenvalues -- 2.62770 2.64618 2.65792 2.65862 2.67317 Alpha virt. eigenvalues -- 2.67753 2.71800 2.72471 2.72877 2.73121 Alpha virt. eigenvalues -- 2.74080 2.75767 2.76159 2.76636 2.77271 Alpha virt. eigenvalues -- 2.79083 2.79285 2.79608 2.82431 2.83150 Alpha virt. eigenvalues -- 2.85161 2.86892 2.89969 2.91369 2.93019 Alpha virt. eigenvalues -- 2.94345 2.96133 2.97586 3.00246 3.00748 Alpha virt. eigenvalues -- 3.02591 3.05351 3.07520 3.13172 3.15011 Alpha virt. eigenvalues -- 3.16505 3.21343 3.27753 3.29376 3.31924 Alpha virt. eigenvalues -- 3.36469 3.45227 3.55077 3.57645 3.60054 Alpha virt. eigenvalues -- 4.09883 4.10529 4.12279 4.12780 4.15159 Alpha virt. eigenvalues -- 4.15523 4.17988 4.18829 4.19332 4.20800 Alpha virt. eigenvalues -- 4.22597 4.26801 4.31089 4.35467 4.37825 Alpha virt. eigenvalues -- 4.40773 4.46244 4.47348 4.49481 4.53134 Alpha virt. eigenvalues -- 4.56999 4.63306 4.71839 4.78547 4.84614 Alpha virt. eigenvalues -- 4.89736 4.97886 5.03522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.621440 0.472872 -0.043228 -0.038802 0.001041 0.509601 2 C 0.472872 4.702231 0.496184 -0.000288 -0.045592 -0.047707 3 C -0.043228 0.496184 5.000120 0.523849 -0.030400 -0.038235 4 C -0.038802 -0.000288 0.523849 4.863299 0.534696 -0.031603 5 C 0.001041 -0.045592 -0.030400 0.534696 4.871525 0.523812 6 C 0.509601 -0.047707 -0.038235 -0.031603 0.523812 4.986242 7 C -0.059438 -0.063260 -0.000795 0.000269 0.000104 0.002707 8 H 0.004728 -0.031226 0.355975 -0.038868 0.003958 0.000174 9 H 0.000592 0.003113 -0.038764 0.367835 -0.037960 0.004290 10 H 0.002511 0.000694 0.004322 -0.038833 0.366709 -0.036953 11 H -0.033308 0.005917 0.000027 0.004281 -0.042588 0.356598 12 O -0.040751 0.245142 -0.056660 0.002814 -0.000132 0.007553 13 N 0.339185 -0.059104 0.013336 -0.000295 0.004882 -0.071597 14 C 0.003778 0.003092 -0.000332 0.000007 0.000007 -0.000406 15 C 0.000955 -0.000059 0.000002 0.000000 0.000000 0.000012 16 C 0.000028 0.000222 -0.000007 0.000000 0.000000 -0.000001 17 C 0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000012 0.000275 -0.000001 0.000000 0.000000 -0.000001 20 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 0.000078 -0.000049 0.000000 0.000000 0.000000 0.000022 36 H 0.000217 0.000512 -0.000013 0.000001 0.000000 -0.000288 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.059438 0.004728 0.000592 0.002511 -0.033308 -0.040751 2 C -0.063260 -0.031226 0.003113 0.000694 0.005917 0.245142 3 C -0.000795 0.355975 -0.038764 0.004322 0.000027 -0.056660 4 C 0.000269 -0.038868 0.367835 -0.038833 0.004281 0.002814 5 C 0.000104 0.003958 -0.037960 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-0.004557 28 C 0.498261 0.544880 0.003740 4.878351 -0.043112 -0.037900 29 H 0.357100 0.004176 0.000016 -0.043112 0.576463 -0.000163 30 H 0.004085 0.364646 -0.004557 -0.037900 -0.000163 0.568730 31 H -0.036134 -0.038077 -0.000146 0.365122 -0.004355 -0.004929 32 N 0.010201 0.005596 -0.005472 -0.000238 -0.000119 -0.000098 33 O 0.000000 0.000000 -0.000009 0.000000 0.000000 0.000000 34 H -0.000055 -0.000039 0.001382 0.000002 0.000002 -0.000002 35 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C -0.105860 -0.000150 -0.000334 0.008317 -0.007763 0.000009 38 C -0.017823 0.000009 0.000001 0.000109 0.002554 0.000000 39 C 0.000048 0.000000 0.000000 0.000001 -0.000012 0.000000 40 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 41 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.002799 0.000002 0.000000 -0.000019 0.001813 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000078 0.000217 2 C 0.000000 0.000000 0.000000 0.000000 -0.000049 0.000512 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000013 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000022 -0.000288 7 C 0.000000 0.000000 -0.000091 0.000000 -0.002101 -0.001546 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 -0.000011 0.000166 12 O 0.000000 0.000000 0.000000 0.000000 -0.000014 0.000502 13 N 0.000000 0.000000 0.000000 0.000000 -0.037093 0.071121 14 C 0.000000 0.000008 0.004757 -0.000051 -0.072412 -0.013412 15 C 0.000000 -0.000155 0.000138 0.000009 0.339472 -0.021032 16 C 0.000000 -0.000016 -0.072519 0.000980 0.003280 -0.000316 17 C 0.000000 0.006490 0.005727 -0.000185 -0.085707 0.005335 18 C 0.000000 -0.014116 0.516330 0.001027 0.000164 -0.000015 19 H 0.000000 0.000000 0.002560 -0.000015 -0.000033 -0.000007 20 C 0.000000 -0.091652 -0.092740 -0.018981 0.002348 0.000022 21 C 0.000004 0.340342 -0.012021 -0.015609 -0.000061 0.000005 22 C 0.000988 0.211416 0.001731 -0.014486 0.000000 0.000000 23 C 0.001911 -0.061155 -0.000169 0.002196 0.000000 0.000000 24 C 0.004128 -0.086881 -0.000015 -0.002188 0.000000 0.000000 25 C -0.036134 0.010201 0.000000 -0.000055 0.000000 0.000000 26 C -0.038077 0.005596 0.000000 -0.000039 0.000000 0.000000 27 H -0.000146 -0.005472 -0.000009 0.001382 0.000000 0.000000 28 C 0.365122 -0.000238 0.000000 0.000002 0.000000 0.000000 29 H -0.004355 -0.000119 0.000000 0.000002 0.000000 0.000000 30 H -0.004929 -0.000098 0.000000 -0.000002 0.000000 0.000000 31 H 0.571842 0.000003 0.000000 0.000000 0.000000 0.000000 32 N 0.000003 7.289955 -0.023874 0.261524 0.000000 0.000000 33 O 0.000000 -0.023874 8.217812 0.065174 0.000000 0.000000 34 H 0.000000 0.261524 0.065174 0.331586 0.000000 0.000000 35 O 0.000000 0.000000 0.000000 0.000000 8.298403 0.227705 36 H 0.000000 0.000000 0.000000 0.000000 0.227705 0.290379 37 C -0.000193 -0.069451 0.000877 0.006977 -0.000022 0.000000 38 C -0.000001 0.014121 -0.000004 -0.000032 0.000664 0.000002 39 C 0.000000 -0.000278 -0.000022 -0.000018 0.002020 -0.000122 40 H 0.000000 0.000011 0.000000 0.000000 0.005360 -0.000036 41 H 0.000000 0.000011 0.000000 0.000000 0.005365 -0.000036 42 H 0.000000 -0.000135 0.000000 0.000003 0.000001 0.000000 37 38 39 40 41 42 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 0.000002 -0.000252 0.000010 0.000010 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 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0.002799 26 C -0.000150 0.000009 0.000000 0.000000 0.000000 0.000002 27 H -0.000334 0.000001 0.000000 0.000000 0.000000 0.000000 28 C 0.008317 0.000109 0.000001 0.000000 0.000000 -0.000019 29 H -0.007763 0.002554 -0.000012 0.000000 0.000000 0.001813 30 H 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.000193 -0.000001 0.000000 0.000000 0.000000 0.000000 32 N -0.069451 0.014121 -0.000278 0.000011 0.000011 -0.000135 33 O 0.000877 -0.000004 -0.000022 0.000000 0.000000 0.000000 34 H 0.006977 -0.000032 -0.000018 0.000000 0.000000 0.000003 35 O -0.000022 0.000664 0.002020 0.005360 0.005365 0.000001 36 H 0.000000 0.000002 -0.000122 -0.000036 -0.000036 0.000000 37 C 4.965360 0.586973 0.019729 -0.004958 -0.004952 -0.019638 38 C 0.586973 5.308671 0.267771 -0.026484 -0.026488 0.347639 39 C 0.019729 0.267771 5.244248 0.353286 0.353293 -0.042091 40 H -0.004958 -0.026484 0.353286 0.543205 -0.037393 -0.000142 41 H -0.004952 -0.026488 0.353293 -0.037393 0.543201 -0.000144 42 H -0.019638 0.347639 -0.042091 -0.000142 -0.000144 0.551823 Mulliken charges: 1 1 C 0.258482 2 C 0.317031 3 C -0.185379 4 C -0.148361 5 C -0.150061 6 C -0.164218 7 C 0.543784 8 H 0.162462 9 H 0.145797 10 H 0.143539 11 H 0.155618 12 O -0.511333 13 N -0.625643 14 C 0.111806 15 C 0.196054 16 C -0.299550 17 C 0.048305 18 C 0.409276 19 H 0.160457 20 C 0.022225 21 C 0.247001 22 C 0.347643 23 C 0.067795 24 C -0.185207 25 C -0.192383 26 C -0.138600 27 H 0.152298 28 C -0.149588 29 H 0.142662 30 H 0.143760 31 H 0.139838 32 N -0.786036 33 O -0.613641 34 H 0.380799 35 O -0.687378 36 H 0.440857 37 C 0.149497 38 C -0.213530 39 C -0.382474 40 H 0.195029 41 H 0.195029 42 H 0.156337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258482 2 C 0.317031 3 C -0.022917 4 C -0.002564 5 C -0.006521 6 C -0.008601 7 C 0.543784 12 O -0.511333 13 N -0.625643 14 C 0.111806 15 C 0.196054 16 C -0.139093 17 C 0.048305 18 C 0.409276 20 C 0.022225 21 C 0.247001 22 C 0.347643 23 C 0.067795 24 C -0.032909 25 C -0.049721 26 C 0.005160 28 C -0.009751 32 N -0.405237 33 O -0.613641 35 O -0.246521 37 C 0.149497 38 C -0.057193 39 C 0.007583 Electronic spatial extent (au): = 15153.1084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8021 Y= 2.0852 Z= -0.0004 Tot= 2.2342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.9423 YY= -153.0079 ZZ= -161.9238 XY= 6.9691 XZ= 0.0001 YZ= 0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.3490 YY= -12.7166 ZZ= -21.6324 XY= 6.9691 XZ= 0.0001 YZ= 0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.4924 YYY= 19.9810 ZZZ= 0.0042 XYY= 11.2600 XXY= -24.2287 XXZ= -0.0085 XZZ= -8.2379 YZZ= -0.3145 YYZ= -0.0051 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15546.7935 YYYY= -1888.4374 ZZZZ= -165.2235 XXXY= -29.7248 XXXZ= 0.0136 YYYX= 49.9523 YYYZ= 0.0238 ZZZX= 0.0135 ZZZY= -0.0025 XXYY= -3006.4448 XXZZ= -3417.9704 YYZZ= -355.7927 XXYZ= 0.0114 YYXZ= -0.0042 ZZXY= -5.3122 N-N= 2.314955533124D+03 E-N=-7.466191213284D+03 KE= 1.208833653555D+03 1\1\GINC-C-3-2\SP\RCAM-B3LYP TD-FC\6-31G(d)\C23H14N2O3\ROOT\15-Aug-201 6\0\\# cam-b3lyp/6-31G(d) td(nstates=1)\\hello\\0,1\C,0,-4.925719,-0.6 47226,-0.028203\C,0,-4.878526,0.740223,0.078537\C,0,-5.99947,1.546239, 0.139573\C,0,-7.219444,0.882265,0.087566\C,0,-7.293536,-0.514666,-0.01 9929\C,0,-6.152687,-1.302316,-0.07964\C,0,-2.872368,-0.059408,0.018722 \H,0,-5.926897,2.624156,0.222542\H,0,-8.137244,1.459232,0.131234\H,0,- 8.269163,-0.988049,-0.057085\H,0,-6.20538,-2.381954,-0.162701\O,0,-3.5 61387,1.109639,0.108049\N,0,-3.61857,-1.1192,-0.063402\C,0,-1.414708,- 0.019185,0.022931\C,0,-0.693495,-1.260688,-0.072082\C,0,-0.770039,1.18 9585,0.116297\C,0,0.673621,-1.23775,-0.069329\C,0,0.666325,1.286157,0. 124608\H,0,-1.332184,2.112759,0.186847\C,0,1.35911,0.013914,0.027476\C ,0,2.74437,-0.015267,0.026438\C,0,4.914157,0.601129,0.075731\C,0,4.937 484,-0.800892,-0.032039\C,0,6.074671,1.352853,0.13455\C,0,6.15202,-1.4 66805,-0.082183\C,0,7.286019,0.666456,0.082786\H,0,6.042633,2.43391,0. 217652\C,0,7.328376,-0.722947,-0.024024\H,0,6.188938,-2.548804,-0.1653 21\H,0,8.213863,1.227773,0.126718\H,0,8.286963,-1.229482,-0.062181\N,0 ,3.58206,1.03196,0.107697\O,0,1.273315,2.380285,0.208958\H,0,3.189844, 1.970845,0.179368\O,0,-1.310022,-2.468658,-0.165397\H,0,-2.283592,-2.3 33928,-0.155823\C,0,3.53859,-1.238712,-0.066946\C,0,2.923106,-2.425394 ,-0.158795\C,0,1.432075,-2.538277,-0.168859\H,0,1.118897,-3.078482,-1. 074999\H,0,1.117338,-3.210893,0.643254\H,0,3.495124,-3.347343,-0.22923 8\\Version=AS64L-G09RevD.01\State=1-A\HF=-1219.4525009\RMSD=8.254e-09\ PG=C01 [X(C23H14N2O3)]\\@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 1 hours 0 minutes 35.9 seconds. File lengths (MBytes): RWF= 260 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 15 23:29:48 2016.