Entering Gaussian System, Link 0=g09 Input=B_11.com Output=B_11.log Initial command: /share/apps/g09/l1.exe "/tmp/Gau-12041.inp" -scrdir="/tmp/" Entering Link 1 = /share/apps/g09/l1.exe PID= 12042. 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 4.92225 -0.68394 0.0002 C 4.85533 0.70405 0.00057 C 5.96846 1.51354 0.00122 C 7.20003 0.85823 0.0015 C 7.28239 -0.53554 0.00112 C 6.14304 -1.33802 0.00046 C 2.78365 -0.0426 -0.0004 H 5.8846 2.59365 0.0015 H 8.11134 1.4461 0.00202 H 8.25852 -1.0086 0.00135 H 6.20965 -2.41992 0.00017 O 3.53111 1.08437 0.0002 N 3.60223 -1.11378 -0.00046 C 1.3933 -0.02089 -0.0008 C 0.68827 -1.29095 -0.00121 C 0.69536 1.22463 -0.00063 C -0.75116 -1.17565 -0.00096 C -0.66422 1.27619 -0.00069 H 1.24879 2.15635 -0.00054 C -1.39707 0.03062 -0.00073 H -1.31033 -2.10349 -0.00094 C -2.85485 0.06778 -0.00037 C -4.90887 0.65143 0.00011 C -4.85846 -0.74004 0.00041 C -6.13727 1.30592 0.00032 C -5.9777 -1.55085 0.00092 C -7.27631 0.51352 0.00075 H -6.19197 2.38863 0.00009 C -7.19905 -0.88743 0.00103 H -5.90294 -2.63182 0.00114 H -8.25302 0.98612 0.00086 H -8.11561 -1.46805 0.00137 N -3.60307 1.12833 -0.00039 O -3.54052 -1.10744 0.00011 O -1.28193 2.48253 -0.00072 H -2.25383 2.34912 -0.00057 O 1.25073 -2.41188 -0.00165 H 3.2028 -2.05058 -0.00084 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 4.922247 -0.683940 0.000196 2 6 0 4.855333 0.704050 0.000570 3 6 0 5.968457 1.513539 0.001218 4 6 0 7.200033 0.858233 0.001501 5 6 0 7.282386 -0.535535 0.001121 6 6 0 6.143045 -1.338018 0.000462 7 6 0 2.783647 -0.042597 -0.000404 8 1 0 5.884598 2.593645 0.001500 9 1 0 8.111343 1.446101 0.002020 10 1 0 8.258516 -1.008605 0.001352 11 1 0 6.209652 -2.419916 0.000167 12 8 0 3.531113 1.084370 0.000202 13 7 0 3.602232 -1.113779 -0.000459 14 6 0 1.393304 -0.020894 -0.000800 15 6 0 0.688270 -1.290945 -0.001214 16 6 0 0.695361 1.224626 -0.000632 17 6 0 -0.751157 -1.175646 -0.000963 18 6 0 -0.664217 1.276185 -0.000694 19 1 0 1.248794 2.156351 -0.000535 20 6 0 -1.397072 0.030623 -0.000733 21 1 0 -1.310334 -2.103493 -0.000940 22 6 0 -2.854852 0.067778 -0.000365 23 6 0 -4.908873 0.651426 0.000105 24 6 0 -4.858460 -0.740043 0.000410 25 6 0 -6.137267 1.305916 0.000323 26 6 0 -5.977696 -1.550853 0.000923 27 6 0 -7.276312 0.513523 0.000748 28 1 0 -6.191967 2.388626 0.000085 29 6 0 -7.199051 -0.887429 0.001034 30 1 0 -5.902939 -2.631818 0.001138 31 1 0 -8.253022 0.986123 0.000861 32 1 0 -8.115605 -1.468054 0.001365 33 7 0 -3.603067 1.128332 -0.000393 34 8 0 -3.540523 -1.107442 0.000114 35 8 0 -1.281934 2.482525 -0.000724 36 1 0 -2.253833 2.349122 -0.000573 37 8 0 1.250731 -2.411875 -0.001651 38 1 0 3.202802 -2.050576 -0.000839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389602 0.000000 3 C 2.433818 1.376342 0.000000 4 C 2.750747 2.349764 1.395065 0.000000 5 C 2.364800 2.725281 2.434156 1.396199 0.000000 6 C 1.384979 2.414176 2.856897 2.437364 1.393584 7 C 2.232696 2.202128 3.544655 4.507323 4.525665 8 H 3.415946 2.151733 1.083357 2.177619 3.427182 9 H 3.835024 3.339497 2.143947 1.084470 2.148034 10 H 3.352029 3.809835 3.406696 2.146036 1.084723 11 H 2.161255 3.404900 3.940843 3.424488 2.168329 12 O 2.249928 1.377753 2.474840 3.675883 4.086091 13 N 1.388237 2.207887 3.535792 4.102805 3.725306 14 C 3.590692 3.537116 4.825610 5.872901 5.911527 15 C 4.277268 4.620002 5.978755 6.857261 6.637245 16 C 4.637800 4.192418 5.281005 6.514983 6.818143 17 C 5.694672 5.913205 7.237744 8.207198 8.059005 18 C 5.920361 5.549124 6.636920 7.875349 8.150511 19 H 4.643437 3.887969 4.763237 6.091171 6.606851 20 C 6.359591 6.288567 7.513326 8.636849 8.697904 21 H 6.392198 6.774788 8.127959 9.011003 8.734606 22 C 7.813344 7.736394 8.940974 10.085908 10.155175 23 C 9.921397 9.764348 10.911441 12.110672 12.248905 24 C 9.780868 9.820549 11.058968 12.163953 12.142568 25 C 11.237098 11.009064 12.107504 13.344811 13.545406 26 C 10.934363 11.065221 12.332926 13.396128 13.298896 27 C 12.257192 12.133141 13.282467 14.480449 14.596445 28 H 11.531106 11.175000 12.191870 13.479161 13.787999 29 C 12.123006 12.158988 13.384615 14.504515 14.485712 30 H 10.999040 11.263589 12.574340 13.559806 13.350925 31 H 13.280694 13.111390 14.231255 15.453584 15.609752 32 H 13.061410 13.151550 14.396204 15.491300 15.426202 33 N 8.715808 8.469035 9.579272 10.806476 11.011882 34 O 8.473360 8.589057 9.863582 10.918948 10.838009 35 O 6.965512 6.389759 7.314855 8.636092 9.080543 36 H 7.790737 7.297020 8.264639 9.570702 9.962968 37 O 4.057806 4.764677 6.137249 6.788800 6.316765 38 H 2.196403 3.212293 4.511293 4.943585 4.351822 6 7 8 9 10 6 C 0.000000 7 C 3.600510 0.000000 8 H 3.940148 4.070095 0.000000 9 H 3.409621 5.531778 2.505045 0.000000 10 H 2.140965 5.559439 4.314127 2.459114 0.000000 11 H 1.083946 4.170031 5.024088 4.308424 2.487899 12 O 3.562324 1.352317 2.795855 4.594492 5.169999 13 N 2.550689 1.348151 4.353641 5.185082 4.657472 14 C 4.928981 1.390512 5.196878 6.876346 6.935900 15 C 5.454978 2.439053 6.487825 7.911602 7.575510 16 C 6.020333 2.442702 5.366787 7.419289 7.885977 17 C 6.896114 3.711959 7.631566 9.242157 9.011222 18 C 7.291973 3.691470 6.680021 8.777205 9.210615 19 H 6.013677 2.681631 4.656384 6.899206 7.691109 20 C 7.663325 4.181360 7.719573 9.613196 9.711353 21 H 7.492584 4.583446 8.592448 10.068149 9.631286 22 C 9.107053 5.639579 9.097142 11.052475 11.165373 23 C 11.229549 7.723764 10.966824 13.044445 13.271618 24 C 11.017744 7.673867 11.248412 13.152757 13.119725 25 C 12.561706 9.022261 12.090636 14.249300 14.580658 26 C 12.122610 8.890218 12.565464 14.404262 14.246535 27 C 13.546488 10.075319 13.324281 15.415889 15.609220 28 H 12.885666 9.299059 12.078305 14.334331 14.844448 29 C 13.349702 10.018383 13.538824 15.487205 15.458042 30 H 12.115265 9.064262 12.893855 14.595531 14.254179 31 H 14.582468 11.084509 14.228718 16.370828 16.631591 32 H 14.259243 10.992071 14.577485 16.486544 16.380566 33 N 10.053337 6.493165 9.600153 11.718719 12.052537 34 O 9.686313 6.413191 10.125757 11.928393 11.799453 35 O 8.350261 4.785937 7.167394 9.450282 10.159143 36 H 9.170745 5.576426 8.142104 10.404438 11.035570 37 O 5.008783 2.821934 6.821141 7.870959 7.146903 38 H 3.025354 2.051261 5.362912 6.026652 5.161972 11 12 13 14 15 11 H 0.000000 12 O 4.410736 0.000000 13 N 2.916270 2.199299 0.000000 14 C 5.380754 2.406624 2.464500 0.000000 15 C 5.635622 3.704576 2.919343 1.452619 0.000000 16 C 6.609848 2.839219 3.730689 1.427741 2.515581 17 C 7.071144 4.842056 4.353829 2.435604 1.444037 18 C 7.804565 4.199713 4.890247 2.432243 2.901616 19 H 6.749247 2.521532 4.028948 2.182036 3.492569 20 C 7.991708 5.039582 5.128615 2.790852 2.468845 21 H 7.526640 5.796730 5.011271 3.412752 2.157464 22 C 9.399673 6.466375 6.564298 4.249081 3.794712 23 C 11.534936 8.451083 8.692230 6.337937 5.924594 24 C 11.194868 8.585652 8.468943 6.292991 5.574021 25 C 12.896830 9.670918 10.035575 7.646563 7.302852 26 C 12.218295 9.867211 9.589893 7.528109 6.671031 27 C 13.801315 10.822491 10.999583 8.686072 8.166436 28 H 13.301212 9.810167 10.401595 7.958777 7.802365 29 C 13.495993 10.909831 10.803655 8.635939 7.897637 30 H 12.114444 10.139595 9.625628 7.749328 6.726216 31 H 14.858332 11.784545 12.039794 9.698747 9.226687 32 H 14.356846 11.923125 11.723191 9.618400 8.805657 33 N 10.434535 7.134315 7.546085 5.126836 4.926304 34 O 9.838115 7.403518 7.142758 5.052053 4.232773 35 O 8.953088 5.012012 6.065351 3.663878 4.256851 36 H 9.714644 5.921587 6.803321 4.349550 4.680391 37 O 4.958928 4.174191 2.686003 2.395228 1.254132 38 H 3.029449 3.152091 1.018397 2.719171 2.626768 16 17 18 19 20 16 C 0.000000 17 C 2.802449 0.000000 18 C 1.360555 2.453372 0.000000 19 H 1.083697 3.886130 2.105779 0.000000 20 C 2.409132 1.368317 1.445165 3.394013 0.000000 21 H 3.885767 1.083319 3.440885 4.969447 2.135878 22 C 3.733940 2.443693 2.501825 4.604568 1.458253 23 C 5.633471 4.541453 4.290388 6.338901 3.566251 24 C 5.891083 4.130338 4.653692 6.759264 3.546144 25 C 6.833112 5.930289 5.473131 7.434860 4.908750 26 C 7.227238 5.239990 6.018738 8.121916 4.845945 27 C 8.003327 6.740248 6.655934 8.681954 5.899039 28 H 6.984997 6.504341 5.638577 7.444386 5.343332 29 C 8.172057 6.454333 6.883697 8.979459 5.874162 30 H 7.642626 5.353625 6.535801 8.606617 5.233683 31 H 8.951561 7.807127 7.594347 9.573607 6.922213 32 H 9.213232 7.370251 7.940657 10.041329 6.883656 33 N 4.299506 3.666293 2.942567 4.959574 2.464017 34 O 4.835417 2.790200 3.735614 5.795680 2.426845 35 O 2.343503 3.696477 1.355297 2.551661 2.454604 36 H 3.156301 3.831713 1.917830 3.507928 2.471736 37 O 3.678665 2.352832 4.155576 4.568227 3.602313 38 H 4.124828 4.049604 5.101095 4.638575 5.048785 21 22 23 24 25 21 H 0.000000 22 C 2.664574 0.000000 23 C 4.532004 2.135333 0.000000 24 C 3.801078 2.160329 1.392382 0.000000 25 C 5.909598 3.508167 1.391872 2.412736 0.000000 26 C 4.699966 3.517403 2.447941 1.382065 2.861222 27 C 6.514727 4.443872 2.371452 2.723497 1.387556 28 H 6.633964 4.064809 2.159675 3.401001 1.084091 29 C 6.012970 4.447976 2.759165 2.345227 2.436832 30 H 4.622894 4.071689 3.430431 2.160960 3.944700 31 H 7.599121 5.475728 3.360856 3.808241 2.139787 32 H 6.834874 5.480356 3.843869 3.337513 3.407159 33 N 3.962489 1.297922 1.390169 2.250964 2.540415 34 O 2.442511 1.360620 2.228452 1.368189 3.545050 35 O 4.586106 2.881853 4.062956 4.814196 4.995865 36 H 4.551480 2.359185 3.151414 4.040671 4.021112 37 O 2.579565 4.796300 6.879283 6.333817 8.270701 38 H 4.513446 6.417367 8.549859 8.167095 9.924864 26 27 28 29 30 26 C 0.000000 27 C 2.438863 0.000000 28 H 3.945302 2.166060 0.000000 29 C 1.389906 1.403081 3.427354 0.000000 30 H 1.083547 3.432102 5.028757 2.173200 0.000000 31 H 3.407837 1.085041 2.492983 2.149663 4.314208 32 H 2.139512 2.151990 4.309799 1.084987 2.500048 33 N 3.580069 3.724342 2.879365 4.122426 4.407737 34 O 2.477181 4.072302 4.387784 3.665138 2.811536 35 O 6.190179 6.309480 4.910931 6.809469 6.892764 36 H 5.392306 5.347403 3.938332 5.910198 6.174605 37 O 7.279528 9.014900 8.856555 8.586196 7.157051 38 H 9.194089 10.788255 10.390775 10.466683 9.124273 31 32 33 34 35 31 H 0.000000 32 H 2.458021 0.000000 33 N 4.652129 5.206172 0.000000 34 O 5.156613 4.589272 2.236649 0.000000 35 O 7.129887 7.893424 2.687284 4.241355 0.000000 36 H 6.152076 6.995085 1.819550 3.688280 0.981012 37 O 10.092954 9.413770 6.007697 4.965648 5.510857 38 H 11.851474 11.333388 7.511678 6.808960 6.376665 36 37 38 36 H 0.000000 37 O 5.911773 0.000000 38 H 7.009437 1.985225 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 4.922247 -0.683940 0.000196 2 6 0 4.855333 0.704050 0.000570 3 6 0 5.968457 1.513539 0.001218 4 6 0 7.200033 0.858233 0.001501 5 6 0 7.282386 -0.535535 0.001121 6 6 0 6.143045 -1.338018 0.000462 7 6 0 2.783647 -0.042597 -0.000404 8 1 0 5.884598 2.593645 0.001500 9 1 0 8.111343 1.446101 0.002020 10 1 0 8.258516 -1.008605 0.001352 11 1 0 6.209652 -2.419916 0.000167 12 8 0 3.531113 1.084370 0.000202 13 7 0 3.602232 -1.113779 -0.000459 14 6 0 1.393304 -0.020894 -0.000800 15 6 0 0.688270 -1.290945 -0.001214 16 6 0 0.695361 1.224626 -0.000632 17 6 0 -0.751157 -1.175646 -0.000963 18 6 0 -0.664217 1.276185 -0.000694 19 1 0 1.248794 2.156351 -0.000535 20 6 0 -1.397072 0.030623 -0.000733 21 1 0 -1.310334 -2.103493 -0.000940 22 6 0 -2.854852 0.067778 -0.000365 23 6 0 -4.908873 0.651426 0.000105 24 6 0 -4.858460 -0.740043 0.000410 25 6 0 -6.137267 1.305916 0.000323 26 6 0 -5.977696 -1.550853 0.000923 27 6 0 -7.276312 0.513523 0.000748 28 1 0 -6.191967 2.388626 0.000085 29 6 0 -7.199051 -0.887429 0.001034 30 1 0 -5.902939 -2.631818 0.001138 31 1 0 -8.253022 0.986123 0.000861 32 1 0 -8.115605 -1.468054 0.001365 33 7 0 -3.603067 1.128332 -0.000393 34 8 0 -3.540523 -1.107442 0.000114 35 8 0 -1.281934 2.482525 -0.000724 36 1 0 -2.253833 2.349122 -0.000573 37 8 0 1.250731 -2.411875 -0.001651 38 1 0 3.202802 -2.050576 -0.000839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9419513 0.0728734 0.0676404 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 2053.5450815221 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= 3.70D-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) = -1179.18777031 A.U. after 16 cycles NFock= 16 Conv=0.82D-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 6 New state 4 was old state 8 New state 5 was old state 7 New state 6 was old state 4 New state 7 was old state 32 New state 8 was old state 3 Vector 7 SDiff=1.14D+00 TDiff=3.17D+00 assumed to be singlet. Vector 15 SDiff=1.18D+00 TDiff=2.75D+00 assumed to be singlet. Iteration 2 Dimension 48 NMult 32 NNew 16 New state 7 was old state 10 Iteration 3 Dimension 64 NMult 48 NNew 16 New state 5 was old state 6 New state 6 was old state 5 Iteration 4 Dimension 80 NMult 64 NNew 16 Iteration 5 Dimension 96 NMult 80 NNew 16 Iteration 6 Dimension 108 NMult 96 NNew 12 Iteration 7 Dimension 116 NMult 108 NNew 8 Iteration 8 Dimension 120 NMult 116 NNew 4 Iteration 9 Dimension 122 NMult 120 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 2.1955 0.6717 0.0004 5.2713 0.3427 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0006 0.0001 0.0088 0.0001 0.0000 7 3.3380 -0.3883 0.0000 11.2929 1.1687 8 0.6024 -0.0172 0.0005 0.3632 0.0389 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 -0.2098 -0.0716 0.0000 0.0492 0.3360 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0052 0.0000 0.0001 7 -0.4942 0.0650 0.0000 0.2484 1.0669 8 -0.0991 0.0012 -0.0001 0.0098 0.0407 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 -0.0001 0.0004 0.3684 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.3330 -0.4309 -0.0002 7 0.0002 0.0013 -0.2073 8 0.0000 0.0002 0.2642 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 -0.9908 0.1381 -0.0028 -0.0765 -0.0002 0.0002 3 0.0000 0.0000 0.0000 0.0000 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 -0.0002 0.0000 0.0000 0.0000 0.0291 0.0245 7 0.2841 -0.0308 -0.0004 0.0250 -0.0009 -0.0003 8 -3.0274 0.2173 -0.0165 -0.1888 -0.0003 0.0000 <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 -0.2249 -0.0816 0.1774 -0.0430 90.00 3 0.0000 0.0000 0.0000 0.0000 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 0.0126 -0.0656 -0.0496 -0.0342 90.00 7 0.3152 0.0898 -0.4269 -0.0073 90.00 8 -0.0112 -0.0745 0.0103 -0.0251 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 0.2212 -0.2027 -0.1158 -0.0324 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 -0.1348 0.0269 0.0010 -0.0356 7 -0.4154 0.3481 -0.0022 -0.0232 8 0.0102 0.0021 -0.0901 -0.0259 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 -0.4607 -0.0481 0.0000 0.5088 0.3392 3 0.0000 0.0000 0.0000 0.0000 0.0000 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 -1.6496 -0.0252 0.0000 1.6748 1.1165 8 -0.0597 0.0000 0.0000 0.0597 0.0398 Excitation energies and oscillator strengths: Excited State 1: Triplet-A 1.2093 eV 1025.29 nm f=0.0000 =2.000 88 -> 90 -0.10564 89 -> 90 0.69180 89 -> 92 0.10068 89 -> 93 0.12095 89 <- 90 0.18565 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1179.14333104 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 2.6538 eV 467.20 nm f=0.3427 =0.000 89 -> 90 0.70143 Excited State 3: Triplet-A 2.7450 eV 451.67 nm f=0.0000 =2.000 82 -> 90 -0.13809 83 -> 90 -0.12124 86 -> 91 -0.12869 88 -> 90 0.57484 88 -> 91 -0.13302 89 -> 90 0.10453 89 -> 96 0.18378 Excited State 4: Triplet-A 3.3029 eV 375.38 nm f=0.0000 =2.000 87 -> 90 0.66317 87 -> 93 0.11200 87 -> 96 0.13117 Excited State 5: Triplet-A 3.3845 eV 366.33 nm f=0.0000 =2.000 82 -> 90 0.10464 85 -> 91 0.15913 85 -> 92 0.11716 85 -> 93 0.14013 85 -> 94 0.14906 86 -> 90 0.36867 86 -> 93 -0.12544 88 -> 91 -0.22422 88 -> 92 -0.12773 88 -> 94 0.13606 89 -> 91 -0.19670 89 -> 96 -0.21130 Excited State 6: Singlet-A 3.5862 eV 345.72 nm f=0.0000 =0.000 87 -> 90 0.67427 87 -> 93 0.10706 Excited State 7: Singlet-A 4.2241 eV 293.52 nm f=1.1687 =0.000 86 -> 90 -0.13791 86 -> 91 -0.11920 88 -> 90 0.65032 89 -> 91 0.12475 Excited State 8: Singlet-A 4.3744 eV 283.43 nm f=0.0389 =0.000 88 -> 90 -0.13279 89 -> 91 0.65363 89 -> 95 0.16797 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 -- -19.32053 -19.30590 -19.21395 -19.16221 -14.48178 Alpha occ. eigenvalues -- -14.42199 -10.39996 -10.37513 -10.34844 -10.33378 Alpha occ. eigenvalues -- -10.32939 -10.31679 -10.30895 -10.30133 -10.29455 Alpha occ. eigenvalues -- -10.29432 -10.28873 -10.28789 -10.28715 -10.28020 Alpha occ. eigenvalues -- -10.27599 -10.27595 -10.27227 -10.26269 -10.25640 Alpha occ. eigenvalues -- -10.25112 -1.24556 -1.22721 -1.11216 -1.07547 Alpha occ. eigenvalues -- -1.05768 -1.02247 -0.97124 -0.95259 -0.92560 Alpha occ. eigenvalues -- -0.89025 -0.86040 -0.85254 -0.84202 -0.81965 Alpha occ. eigenvalues -- -0.79377 -0.75946 -0.74770 -0.72750 -0.71687 Alpha occ. eigenvalues -- -0.70798 -0.68813 -0.66792 -0.65743 -0.63988 Alpha occ. eigenvalues -- -0.62063 -0.61022 -0.59717 -0.58986 -0.58466 Alpha occ. eigenvalues -- -0.56584 -0.56512 -0.55409 -0.54481 -0.53798 Alpha occ. eigenvalues -- -0.53664 -0.52172 -0.51083 -0.50673 -0.49820 Alpha occ. eigenvalues -- -0.48690 -0.47741 -0.47373 -0.46051 -0.45718 Alpha occ. eigenvalues -- -0.45643 -0.44621 -0.44620 -0.44129 -0.43785 Alpha occ. eigenvalues -- -0.43509 -0.42921 -0.42257 -0.40764 -0.40678 Alpha occ. eigenvalues -- -0.36131 -0.35049 -0.34819 -0.32443 -0.30667 Alpha occ. eigenvalues -- -0.30342 -0.29148 -0.27763 -0.21795 Alpha virt. eigenvalues -- -0.03908 0.01662 0.03485 0.04274 0.05343 Alpha virt. eigenvalues -- 0.07988 0.09357 0.12484 0.13947 0.15028 Alpha virt. eigenvalues -- 0.16057 0.17940 0.18212 0.18673 0.19221 Alpha virt. eigenvalues -- 0.20465 0.21018 0.21150 0.21651 0.22219 Alpha virt. eigenvalues -- 0.22261 0.22824 0.23067 0.23580 0.24177 Alpha virt. eigenvalues -- 0.26886 0.26918 0.29007 0.30047 0.30588 Alpha virt. eigenvalues -- 0.32073 0.33645 0.33953 0.35697 0.36115 Alpha virt. eigenvalues -- 0.36885 0.37251 0.37655 0.38454 0.39825 Alpha virt. eigenvalues -- 0.41734 0.42836 0.44516 0.46376 0.47390 Alpha virt. eigenvalues -- 0.50374 0.51535 0.53206 0.53539 0.54146 Alpha virt. eigenvalues -- 0.54890 0.55077 0.55609 0.55674 0.56177 Alpha virt. eigenvalues -- 0.56961 0.57473 0.58379 0.59337 0.59680 Alpha virt. eigenvalues -- 0.60654 0.62013 0.62384 0.62743 0.63135 Alpha virt. eigenvalues -- 0.63774 0.64385 0.64737 0.64980 0.65178 Alpha virt. eigenvalues -- 0.65276 0.65525 0.66055 0.66430 0.66479 Alpha virt. eigenvalues -- 0.66503 0.67127 0.67516 0.68135 0.69038 Alpha virt. eigenvalues -- 0.69305 0.69970 0.70567 0.71335 0.72378 Alpha virt. eigenvalues -- 0.72541 0.73396 0.75038 0.75782 0.78757 Alpha virt. eigenvalues -- 0.79563 0.81221 0.81467 0.82337 0.83298 Alpha virt. eigenvalues -- 0.85345 0.86259 0.87042 0.87067 0.87995 Alpha virt. eigenvalues -- 0.88620 0.89362 0.90003 0.90119 0.90874 Alpha virt. eigenvalues -- 0.91026 0.92192 0.92477 0.93868 0.94797 Alpha virt. eigenvalues -- 0.95443 0.95685 0.96768 0.97324 0.98855 Alpha virt. eigenvalues -- 0.99297 0.99722 1.01370 1.01709 1.01784 Alpha virt. eigenvalues -- 1.03217 1.04279 1.05144 1.05375 1.06323 Alpha virt. eigenvalues -- 1.07299 1.07908 1.10066 1.11976 1.12436 Alpha virt. eigenvalues -- 1.12498 1.14352 1.15781 1.16351 1.17957 Alpha virt. eigenvalues -- 1.18412 1.20273 1.21995 1.22896 1.25216 Alpha virt. eigenvalues -- 1.26292 1.26345 1.27471 1.28307 1.29655 Alpha virt. eigenvalues -- 1.30691 1.33332 1.34399 1.34998 1.36570 Alpha virt. eigenvalues -- 1.37188 1.37243 1.37569 1.37978 1.38591 Alpha virt. eigenvalues -- 1.39825 1.40062 1.40199 1.43445 1.45027 Alpha virt. eigenvalues -- 1.47065 1.47341 1.47437 1.49512 1.49749 Alpha virt. eigenvalues -- 1.51114 1.51292 1.51975 1.52598 1.52603 Alpha virt. eigenvalues -- 1.53106 1.53436 1.54053 1.54305 1.55280 Alpha virt. eigenvalues -- 1.55906 1.58124 1.59600 1.61918 1.63598 Alpha virt. eigenvalues -- 1.67073 1.69042 1.76486 1.76757 1.79631 Alpha virt. eigenvalues -- 1.80912 1.80927 1.83459 1.83841 1.85183 Alpha virt. eigenvalues -- 1.86985 1.87771 1.87912 1.88486 1.89011 Alpha virt. eigenvalues -- 1.90192 1.91051 1.91587 1.92544 1.93550 Alpha virt. eigenvalues -- 1.94542 1.96124 1.96909 1.97248 1.97749 Alpha virt. eigenvalues -- 1.98711 1.99611 2.01179 2.01718 2.02443 Alpha virt. eigenvalues -- 2.02843 2.03871 2.06191 2.06301 2.06789 Alpha virt. eigenvalues -- 2.09135 2.10146 2.10618 2.11872 2.13465 Alpha virt. eigenvalues -- 2.13845 2.14519 2.16373 2.18021 2.18566 Alpha virt. eigenvalues -- 2.18995 2.19884 2.21698 2.24256 2.25329 Alpha virt. eigenvalues -- 2.28423 2.28553 2.30400 2.30670 2.31208 Alpha virt. eigenvalues -- 2.31470 2.32857 2.33133 2.33611 2.34889 Alpha virt. eigenvalues -- 2.36634 2.38243 2.38920 2.39489 2.40637 Alpha virt. eigenvalues -- 2.40738 2.45795 2.46256 2.50097 2.50177 Alpha virt. eigenvalues -- 2.53453 2.54399 2.56849 2.57519 2.57752 Alpha virt. eigenvalues -- 2.58650 2.60076 2.62237 2.65968 2.66167 Alpha virt. eigenvalues -- 2.67879 2.68436 2.69639 2.72029 2.72294 Alpha virt. eigenvalues -- 2.73192 2.73222 2.74043 2.74439 2.75920 Alpha virt. eigenvalues -- 2.76648 2.77138 2.77845 2.80197 2.81791 Alpha virt. eigenvalues -- 2.85269 2.87996 2.88878 2.90137 2.91705 Alpha virt. eigenvalues -- 2.93060 2.95347 2.98142 2.99196 3.01695 Alpha virt. eigenvalues -- 3.02400 3.04517 3.07371 3.12486 3.14419 Alpha virt. eigenvalues -- 3.20093 3.26873 3.27653 3.28353 3.29828 Alpha virt. eigenvalues -- 3.42094 3.52542 3.57383 3.57865 4.08970 Alpha virt. eigenvalues -- 4.11290 4.12132 4.13215 4.13632 4.15258 Alpha virt. eigenvalues -- 4.16914 4.18454 4.19319 4.21424 4.27494 Alpha virt. eigenvalues -- 4.30497 4.34935 4.35738 4.45419 4.46849 Alpha virt. eigenvalues -- 4.48675 4.51478 4.58133 4.63281 4.72447 Alpha virt. eigenvalues -- 4.74515 4.84564 4.91231 4.99553 5.00092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.660070 0.490045 -0.058408 -0.038954 0.001732 0.527117 2 C 0.490045 4.608606 0.550863 -0.005282 -0.042963 -0.045877 3 C -0.058408 0.550863 4.975654 0.515485 -0.029655 -0.039862 4 C -0.038954 -0.005282 0.515485 4.859553 0.548444 -0.034287 5 C 0.001732 -0.042963 -0.029655 0.548444 4.852274 0.516646 6 C 0.527117 -0.045877 -0.039862 -0.034287 0.516646 4.981270 7 C -0.051071 -0.052836 -0.002205 0.000231 0.000011 0.004214 8 H 0.005207 -0.032068 0.356584 -0.037631 0.003967 0.000220 9 H 0.000643 0.002893 -0.038094 0.369103 -0.037150 0.004376 10 H 0.002446 0.000848 0.004136 -0.036944 0.366971 -0.036730 11 H -0.034936 0.004372 0.000302 0.003916 -0.037111 0.360696 12 O -0.034464 0.233095 -0.055360 0.002860 -0.000122 0.006882 13 N 0.168462 -0.026725 0.011461 -0.000054 0.005184 -0.078592 14 C 0.004897 0.000337 -0.000467 0.000008 0.000003 -0.000218 15 C 0.000699 -0.000070 0.000003 0.000000 0.000000 0.000008 16 C 0.000098 0.000186 0.000001 0.000000 0.000000 -0.000001 17 C 0.000007 0.000005 0.000000 0.000000 0.000000 0.000000 18 C 0.000006 -0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.000006 0.000082 -0.000003 0.000000 0.000000 -0.000001 20 C -0.000001 0.000000 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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0.005229 -0.000003 -0.059341 4.625553 0.470799 24 C 0.000000 0.002619 0.000263 -0.063513 0.470799 4.704368 25 C 0.000000 -0.000389 -0.000001 0.002799 0.509963 -0.048207 26 C 0.000000 -0.000342 -0.000001 -0.000703 -0.043242 0.495857 27 C 0.000000 0.000007 0.000000 0.000104 0.000940 -0.045531 28 H 0.000000 0.000002 0.000000 -0.000026 -0.032975 0.005918 29 C 0.000000 0.000007 0.000000 0.000269 -0.038755 -0.000323 30 H 0.000000 -0.000002 0.000015 -0.000009 0.004727 -0.031388 31 H 0.000000 0.000000 0.000000 0.000001 0.002506 0.000692 32 H 0.000000 0.000000 0.000000 -0.000002 0.000589 0.003121 33 N 0.000003 -0.062688 0.000298 0.408944 0.335952 -0.057965 34 O 0.000000 -0.045159 0.008017 0.319999 -0.041098 0.245772 35 O -0.000472 -0.060249 -0.000030 -0.006303 0.000215 -0.000063 36 H -0.000047 -0.011292 -0.000007 -0.002042 0.000342 0.000485 37 O -0.000032 0.005500 0.002277 -0.000097 0.000000 0.000000 38 H -0.000015 -0.000057 -0.000019 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 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-0.000043 0.002813 -0.001785 35 O 0.000021 0.000000 0.000000 -0.000010 0.000000 0.000000 36 H -0.000273 -0.000012 0.000000 0.000156 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 -0.000080 0.000003 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 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0.002813 0.000000 0.000001 30 H -0.000131 -0.004812 -0.000113 -0.001785 0.000000 0.000000 31 H 0.568191 -0.005180 -0.000093 0.000001 0.000000 0.000000 32 H -0.005180 0.565713 0.000002 -0.000045 0.000000 0.000000 33 N -0.000093 0.000002 7.134448 -0.116435 -0.034405 0.068508 34 O 0.000001 -0.000045 -0.116435 8.189833 -0.000011 0.000486 35 O 0.000000 0.000000 -0.034405 -0.000011 8.286703 0.230330 36 H 0.000000 0.000000 0.068508 0.000486 0.230330 0.292550 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 0.001595 -0.009408 2 C -0.000058 0.004522 3 C 0.000000 -0.000029 4 C 0.000000 -0.000002 5 C 0.000000 -0.000038 6 C -0.000016 -0.002101 7 C -0.013569 -0.015898 8 H 0.000000 0.000001 9 H 0.000000 0.000000 10 H 0.000000 -0.000001 11 H -0.000004 0.000987 12 O 0.000047 0.001950 13 N -0.021790 0.258573 14 C -0.091365 -0.014208 15 C 0.512179 -0.000711 16 C 0.004815 -0.000049 17 C -0.072038 0.001073 18 C 0.000119 0.000007 19 H -0.000032 -0.000015 20 C 0.005500 -0.000057 21 H 0.002277 -0.000019 22 C -0.000097 0.000000 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 8.227834 0.066612 38 H 0.066612 0.317448 Mulliken charges: 1 1 C 0.364223 2 C 0.310027 3 C -0.190405 4 C -0.146444 5 C -0.148191 6 C -0.163744 7 C 0.580490 8 H 0.170414 9 H 0.151791 10 H 0.151450 11 H 0.162843 12 O -0.518319 13 N -0.754880 14 C -0.022295 15 C 0.404524 16 C -0.235751 17 C -0.291214 18 C 0.298201 19 H 0.155244 20 C 0.082365 21 H 0.164455 22 C 0.545598 23 C 0.257781 24 C 0.316960 25 C -0.163712 26 C -0.185335 27 C -0.150175 28 H 0.156832 29 C -0.148245 30 H 0.161727 31 H 0.143524 32 H 0.145473 33 N -0.621021 34 O -0.511500 35 O -0.681589 36 H 0.439543 37 O -0.622009 38 H 0.391364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.364223 2 C 0.310027 3 C -0.019991 4 C 0.005347 5 C 0.003259 6 C -0.000901 7 C 0.580490 12 O -0.518319 13 N -0.363516 14 C -0.022295 15 C 0.404524 16 C -0.080507 17 C -0.126759 18 C 0.298201 20 C 0.082365 22 C 0.545598 23 C 0.257781 24 C 0.316960 25 C -0.006880 26 C -0.023609 27 C -0.006651 29 C -0.002772 33 N -0.621021 34 O -0.511500 35 O -0.242046 37 O -0.622009 Electronic spatial extent (au): = 14477.1776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5366 Y= -0.2184 Z= 0.0035 Tot= 2.5460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6752 YY= -147.1448 ZZ= -150.0685 XY= 3.7157 XZ= 0.0039 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.9543 YY= -21.5153 ZZ= -24.4390 XY= 3.7157 XZ= 0.0039 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 81.8224 YYY= 3.0517 ZZZ= -0.0167 XYY= 9.8479 XXY= -16.5795 XXZ= 0.0941 XZZ= 0.2942 YZZ= -0.7175 YYZ= 0.0294 XYZ= 0.0169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14369.1311 YYYY= -1479.7677 ZZZZ= -144.7093 XXXY= 26.7268 XXXZ= 0.0691 YYYX= 46.0290 YYYZ= -0.0901 ZZZX= -0.1705 ZZZY= -0.0639 XXYY= -2838.8401 XXZZ= -3300.7293 YYZZ= -279.4913 XXYZ= 0.0212 YYXZ= -0.0289 ZZXY= -3.6366 N-N= 2.053545081522D+03 E-N=-6.852658499792D+03 KE= 1.168993900618D+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,0,4.922247,-0.68394,0.000196\C, 0,4.855333,0.70405,0.00057\C,0,5.968457,1.513539,0.001218\C,0,7.200033 ,0.858233,0.001501\C,0,7.282386,-0.535535,0.001121\C,0,6.143045,-1.338 018,0.000462\C,0,2.783647,-0.042597,-0.000404\H,0,5.884598,2.593645,0. 0015\H,0,8.111343,1.446101,0.00202\H,0,8.258516,-1.008605,0.001352\H,0 ,6.209652,-2.419916,0.000167\O,0,3.531113,1.08437,0.000202\N,0,3.60223 2,-1.113779,-0.000459\C,0,1.393304,-0.020894,-0.0008\C,0,0.68827,-1.29 0945,-0.001214\C,0,0.695361,1.224626,-0.000632\C,0,-0.751157,-1.175646 ,-0.000963\C,0,-0.664217,1.276185,-0.000694\H,0,1.248794,2.156351,-0.0 00535\C,0,-1.397072,0.030623,-0.000733\H,0,-1.310334,-2.103493,-0.0009 4\C,0,-2.854852,0.067778,-0.000365\C,0,-4.908873,0.651426,0.000105\C,0 ,-4.85846,-0.740043,0.00041\C,0,-6.137267,1.305916,0.000323\C,0,-5.977 696,-1.550853,0.000923\C,0,-7.276312,0.513523,0.000748\H,0,-6.191967,2 .388626,0.000085\C,0,-7.199051,-0.887429,0.001034\H,0,-5.902939,-2.631 818,0.001138\H,0,-8.253022,0.986123,0.000861\H,0,-8.115605,-1.468054,0 .001365\N,0,-3.603067,1.128332,-0.000393\O,0,-3.540523,-1.107442,0.000 114\O,0,-1.281934,2.482525,-0.000724\H,0,-2.253833,2.349122,-0.000573\ O,0,1.250731,-2.411875,-0.001651\H,0,3.202802,-2.050576,-0.000839\\Ver sion=AS64L-G09RevD.01\State=1-A\HF=-1179.1877703\RMSD=8.199e-09\PG=C01 [X(C20H12N2O4)]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 1 hours 16 minutes 44.1 seconds. File lengths (MBytes): RWF= 529 Int= 0 D2E= 0 Chk= 56 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 13:47:23 2015.