Entering Gaussian System, Link 0=g09 Input=021-porfirina-TD40.com Output=021-porfirina-TD40.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-2219.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 2220. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 10-May-2014 ****************************************** %chk=021-porfirina Default route: MaxDisk=10GB -------------------------------------------------------- #PBE1PBE TD(NStates=40) 6-31G** geom=allcheck guess=read -------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,74=-13,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=2,108=40/1; 9/41=40,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Sat May 10 05:09:20 2014, MaxMem= 0 cpu: 0.2 (Enter /usr/local/g09/l101.exe) ---------- Porphirine ---------- Redundant internal coordinates taken from checkpoint file: 021-porfirina.chk Charge = 0 Multiplicity = 1 C,0,0.0192366405,0.,0.0538362833 C,0,0.0330939989,0.,1.4448082837 C,0,1.1282402858,0.,-0.7927405679 H,0,-0.9595800372,0.,-0.41189416 N,0,1.156570469,0.,2.2272855951 C,0,-1.0860580307,0.,2.3331207202 C,0,1.0187793343,0.,-2.2408227695 N,0,2.4348865157,0.,-0.3885756025 C,0,-0.6064495208,0.,3.6172936328 C,0,0.8210373598,0.,3.5545102566 C,0,2.2898191851,0.,-2.7156360293 C,0,3.15648826,0.,-1.5504900259 H,0,2.10796442,0.,1.8720432277 H,0,-2.1163406592,0.,2.014687955 H,0,0.0945458154,0.,-2.7985660395 C,0,1.7225298269,0.,4.6141563842 C,0,4.5489827005,0.,-1.638085348 H,0,-1.1757446533,0.,4.5331402775 H,0,2.6221395852,0.,-3.7427181107 C,0,3.1148610664,0.,4.5263056271 C,0,5.4503612206,0.,-0.5785880743 H,0,1.2887350266,0.,5.6075409558 H,0,4.9828411965,0.,-2.6314831718 N,0,3.8366642504,0.,3.3644733958 C,0,3.9815650771,0.,5.6917324903 N,0,5.115038842,0.,0.7489153868 C,0,6.8777256465,0.,-0.6411488014 C,0,5.1432825387,0.,3.7689396946 C,0,5.2525882723,0.,5.2171187309 C,0,6.2383983924,0.,1.5314494878 C,0,7.3573304903,0.,0.6429755503 H,0,4.1636857744,0.,1.1042850616 H,0,3.6492492039,0.,6.7187886977 H,0,7.4472840133,0.,-1.5568261428 C,0,6.2522292191,0.,2.9225327675 H,0,6.1768162619,0.,5.7749070142 H,0,8.3876914589,0.,0.9611067664 H,0,7.2310304705,0.,3.3883902037 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 1 14 12 12 14 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 NucSpn= 0 0 0 1 2 0 0 2 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.4037610 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 1 1 12 12 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 0 1 1 0 AtZEff= -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 1 1 14 12 14 12 12 12 12 AtmWgt= 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 1 1 2 0 2 0 0 0 0 AtZEff= -3.6000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.4037610 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 Atom 31 32 33 34 35 36 37 38 IAtWgt= 12 1 1 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sat May 10 05:09:20 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019237 0.000000 0.053836 2 6 0 0.033094 0.000000 1.444808 3 6 0 1.128240 0.000000 -0.792741 4 1 0 -0.959580 0.000000 -0.411894 5 7 0 1.156570 0.000000 2.227286 6 6 0 -1.086058 0.000000 2.333121 7 6 0 1.018779 0.000000 -2.240823 8 7 0 2.434887 0.000000 -0.388576 9 6 0 -0.606450 0.000000 3.617294 10 6 0 0.821037 0.000000 3.554510 11 6 0 2.289819 0.000000 -2.715636 12 6 0 3.156488 0.000000 -1.550490 13 1 0 2.107964 0.000000 1.872043 14 1 0 -2.116341 0.000000 2.014688 15 1 0 0.094546 0.000000 -2.798566 16 6 0 1.722530 0.000000 4.614156 17 6 0 4.548983 0.000000 -1.638085 18 1 0 -1.175745 0.000000 4.533140 19 1 0 2.622140 0.000000 -3.742718 20 6 0 3.114861 0.000000 4.526306 21 6 0 5.450361 0.000000 -0.578588 22 1 0 1.288735 0.000000 5.607541 23 1 0 4.982841 0.000000 -2.631483 24 7 0 3.836664 0.000000 3.364473 25 6 0 3.981565 0.000000 5.691732 26 7 0 5.115039 0.000000 0.748915 27 6 0 6.877726 0.000000 -0.641149 28 6 0 5.143283 0.000000 3.768940 29 6 0 5.252588 0.000000 5.217119 30 6 0 6.238398 0.000000 1.531449 31 6 0 7.357330 0.000000 0.642976 32 1 0 4.163686 0.000000 1.104285 33 1 0 3.649249 0.000000 6.718789 34 1 0 7.447284 0.000000 -1.556826 35 6 0 6.252229 0.000000 2.922533 36 1 0 6.176816 0.000000 5.774907 37 1 0 8.387691 0.000000 0.961107 38 1 0 7.231030 0.000000 3.388390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391041 0.000000 3 C 1.395199 2.491178 0.000000 4 H 1.083968 2.105409 2.122272 0.000000 5 N 2.453041 1.369113 3.020159 3.382804 0.000000 6 C 2.533143 1.428846 3.830682 2.747927 2.245124 7 C 2.502907 3.815161 1.452213 2.694232 4.470233 8 N 2.455828 3.021573 1.367726 3.394547 2.911498 9 C 3.617971 2.264665 4.738940 4.044633 2.245075 10 C 3.591323 2.252043 4.358092 4.347754 1.368981 11 C 3.581274 4.733086 2.246507 3.983192 5.071166 12 C 3.523664 4.327517 2.165173 4.270646 4.274489 13 H 2.769235 2.118400 2.839178 3.824421 1.015553 14 H 2.899246 2.223698 4.290566 2.688196 3.279809 15 H 2.853396 4.243819 2.256515 2.609096 5.136836 16 C 4.868031 3.591512 5.439459 5.696920 2.453052 17 C 4.835411 5.467859 3.523647 5.643386 5.142913 18 H 4.635962 3.316487 5.802875 4.949757 3.279735 19 H 4.603143 5.797723 3.306675 4.891125 6.147263 20 C 5.439290 4.358086 5.677932 6.402100 3.019999 21 C 5.467822 5.782812 4.327423 6.412108 5.129285 22 H 5.696952 4.347985 6.402294 6.425614 3.382838 23 H 5.643431 6.412188 4.270705 6.343417 6.184495 24 N 5.053026 4.260547 4.961652 6.104499 2.911374 25 C 6.891003 5.798861 7.084480 7.852972 4.470233 26 N 5.142989 5.129369 4.274490 6.184535 4.225524 27 C 6.893611 7.155431 5.751483 7.840658 6.399963 28 C 6.329126 5.613877 6.076964 7.397588 4.274409 29 C 7.351697 6.439988 7.288941 8.383127 5.071140 30 C 6.392285 6.205909 5.613873 7.455701 5.129246 31 C 7.361705 7.367997 6.392405 8.383540 6.399958 32 H 4.275500 4.144604 3.579474 5.342907 3.209965 33 H 7.589373 6.394642 7.923292 8.490462 5.136832 34 H 7.600666 7.998751 6.365072 8.484470 7.341156 35 C 6.861459 6.392285 6.329180 7.945351 5.142870 36 H 8.405143 7.516321 8.283847 9.444822 6.147234 37 H 8.417492 8.368588 7.468307 9.447572 7.341139 38 H 7.945390 7.455723 7.397696 9.029300 6.184434 6 7 8 9 10 6 C 0.000000 7 C 5.035007 0.000000 8 N 4.450245 2.331562 0.000000 9 C 1.370812 6.079383 5.029584 0.000000 10 C 2.264687 5.798706 4.260567 1.428867 0.000000 11 C 6.073425 1.356831 2.331578 6.963790 6.439880 12 C 5.751663 2.246410 1.367755 6.392628 5.613854 13 H 3.227131 4.254643 2.284136 3.227064 2.118225 14 H 1.078370 5.285674 5.146780 2.201844 3.316511 15 H 5.265742 1.079484 3.359352 6.454041 6.394480 16 C 3.618189 6.891009 5.053195 2.533354 1.391236 17 C 6.893777 3.581289 2.455744 7.361894 6.392232 18 H 2.201847 7.120570 6.104092 1.078365 2.223703 19 H 7.118044 2.196919 3.359365 8.037012 7.516217 20 C 4.738964 7.084320 4.961696 3.830725 2.491187 21 C 7.155615 4.733069 3.021455 7.368201 6.205896 22 H 4.044931 7.853005 6.104677 2.748237 2.105630 23 H 7.840844 3.983265 3.394511 8.383757 7.455677 24 N 5.029601 6.273741 4.006290 4.450301 3.021609 25 C 6.079562 8.467794 6.273943 5.035194 3.815318 26 N 6.400259 5.071280 2.911546 6.400236 5.129309 27 C 8.501066 6.073402 4.450013 8.610877 7.367973 28 C 6.392672 7.288949 4.961889 5.751732 4.327561 29 C 6.963898 8.575898 6.274014 6.073530 4.733171 30 C 7.368198 6.440067 4.260657 7.155605 5.782783 31 C 8.610888 6.963729 5.029369 8.501080 7.155429 32 H 5.391646 4.591316 2.284158 5.391605 4.144503 33 H 6.454240 9.337773 7.210361 5.265951 4.243989 34 H 9.378146 6.464791 5.146741 9.572572 8.368566 35 C 7.361920 7.351819 5.053271 6.893777 5.467837 36 H 8.037116 9.531908 7.210448 7.118145 5.797804 37 H 9.572583 8.034502 6.103895 9.378161 7.998750 38 H 8.383767 8.383323 6.104791 7.840822 6.412145 11 12 13 14 15 11 C 0.000000 12 C 1.452130 0.000000 13 H 4.591282 3.579544 0.000000 14 H 6.464535 6.365000 4.226713 0.000000 15 H 2.196839 3.306537 5.086103 5.296738 0.000000 16 C 7.351712 6.329226 2.769069 4.636180 7.589386 17 C 2.502985 1.395247 4.275462 7.600611 4.603121 18 H 8.034606 7.468521 4.226604 2.688368 7.440938 19 H 1.079507 2.256411 5.638255 7.456602 2.698176 20 C 7.288787 6.076938 2.838829 5.802904 7.923134 21 C 3.815233 2.491274 4.144540 7.998754 5.797677 22 H 8.383164 7.397696 3.824275 4.950064 8.490508 23 H 2.694337 2.122289 5.342908 8.484414 4.891150 24 N 6.273792 4.961805 2.283802 6.104112 7.210167 25 C 8.575888 7.289070 4.254457 7.120752 9.337777 26 N 4.470457 3.020461 3.209971 7.341323 6.147355 27 C 5.035115 3.830732 5.391359 9.377990 7.118004 28 C 7.084630 5.678352 3.579298 7.468569 8.283832 29 C 8.467975 7.084784 4.591099 8.034717 9.531873 30 C 5.799053 4.358500 4.144453 8.368703 7.516379 31 C 6.079469 4.739026 5.391331 9.572463 8.036930 32 H 4.254782 2.839415 2.194412 6.345673 5.638275 33 H 9.531863 8.283947 5.085912 7.441142 10.159525 34 H 5.286046 4.290800 6.345509 10.208753 7.456854 35 C 6.891273 5.439811 4.275331 8.417669 8.405239 36 H 9.337991 7.923624 5.638076 9.105806 10.511824 37 H 7.120568 5.802896 6.345453 10.556738 9.105570 38 H 7.853324 6.402689 5.342763 9.447772 9.444990 16 17 18 19 20 16 C 0.000000 17 C 6.861440 0.000000 18 H 2.899407 8.417632 0.000000 19 H 8.405156 2.853455 9.105699 0.000000 20 C 1.395100 6.329014 4.290611 8.283690 0.000000 21 C 6.392286 1.391049 8.368694 4.243885 5.613778 22 H 1.083970 7.945333 2.688493 9.444856 2.122217 23 H 7.945371 1.084008 9.447752 2.609168 7.397519 24 N 2.455865 5.053018 5.146846 7.210218 1.367792 25 C 2.502880 7.351748 5.285847 9.531888 1.452376 26 N 5.142879 2.453200 7.341275 5.137053 4.274270 27 C 7.361676 2.533165 9.572442 5.265904 6.392318 28 C 3.523626 5.439587 6.365069 7.923457 2.165201 29 C 3.581184 6.891218 6.464618 9.337984 2.246575 30 C 5.467737 3.591668 7.998729 6.394855 4.327314 31 C 6.893566 3.618018 9.377993 6.454172 5.751417 32 H 4.275329 2.769305 6.345594 5.086237 3.579142 33 H 2.853371 8.405169 5.296945 10.511807 2.256668 34 H 8.417472 2.899440 10.556719 5.297183 7.468225 35 C 4.835263 4.868294 7.600582 7.589672 3.523516 36 H 4.603044 7.589618 7.456684 10.159769 3.306747 37 H 7.600602 4.635891 10.208758 7.440938 6.365012 38 H 5.643233 5.697266 8.484357 8.490853 4.270562 21 22 23 24 25 21 C 0.000000 22 H 7.455691 0.000000 23 H 2.105458 9.029282 0.000000 24 N 4.260487 3.394598 6.104524 0.000000 25 C 6.440053 2.694146 8.383226 2.331766 0.000000 26 N 1.369199 6.184403 3.382983 2.911251 5.071115 27 C 1.428735 8.383492 2.748094 5.029221 6.963701 28 C 4.358359 4.270596 6.402433 1.367788 2.246491 29 C 5.799080 3.983034 7.853236 2.331767 1.356745 30 C 2.252390 6.411996 4.348153 3.021308 4.732996 31 C 2.264674 7.840584 4.044784 4.449904 6.073363 32 H 2.118395 5.342720 3.824523 2.283724 4.591061 33 H 7.516363 2.609003 9.444896 3.359547 1.079481 34 H 2.223657 9.447533 2.688562 6.103750 8.034476 35 C 3.591774 5.643186 5.697231 2.455660 3.581115 36 H 6.394891 4.890946 8.490758 3.359539 2.196826 37 H 3.316409 8.484370 4.949718 5.146651 6.464733 38 H 4.348298 6.343146 6.425981 3.394450 3.983015 26 27 28 29 30 26 N 0.000000 27 C 2.244848 0.000000 28 C 3.020156 4.738900 0.000000 29 C 4.470320 6.079504 1.452298 0.000000 30 C 1.369049 2.264712 2.491112 3.815230 0.000000 31 C 2.244793 1.370765 3.830621 5.035149 1.428774 32 H 1.015559 3.226849 2.839013 4.254540 2.118231 33 H 6.147189 8.036899 3.306621 2.196750 5.797601 34 H 3.279605 1.078361 5.802776 7.120605 3.316452 35 C 2.453123 3.618159 1.395051 2.502880 1.391152 36 H 5.136922 6.454227 2.256567 1.079502 4.243904 37 H 3.279524 2.201640 4.290701 5.286068 2.223680 38 H 3.382935 4.044998 2.122147 2.694157 2.105599 31 32 33 34 35 31 C 0.000000 32 H 3.226790 0.000000 33 H 7.117961 5.638022 0.000000 34 H 2.201640 4.226527 9.105541 0.000000 35 C 2.533304 2.769122 4.602941 4.636034 0.000000 36 H 5.265960 5.086001 2.698056 7.440995 2.853371 37 H 1.078356 4.226432 7.456791 2.687816 2.899550 38 H 2.748318 3.824361 4.890880 4.949942 1.084009 36 37 38 36 H 0.000000 37 H 5.297230 0.000000 38 H 2.608990 2.688786 0.000000 Stoichiometry C20H14N4 Framework group CS[SG(C20H14N4)] Deg. of freedom 73 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417700 -2.433967 0.000000 2 6 0 2.891391 -1.126063 0.000000 3 6 0 1.082592 -2.839018 0.000000 4 1 0 3.171701 -3.212728 0.000000 5 7 0 2.112697 0.000039 0.000000 6 6 0 4.250609 -0.685465 0.000000 7 6 0 0.678480 -4.233872 0.000000 8 7 0 -0.000059 -2.003230 0.000000 9 6 0 4.250620 0.685347 0.000000 10 6 0 2.891391 1.125980 0.000000 11 6 0 -0.678351 -4.233964 0.000000 12 6 0 -1.082581 -2.839231 0.000000 13 1 0 1.097144 0.000123 0.000000 14 1 0 5.104359 -1.344245 0.000000 15 1 0 1.349154 -5.079733 0.000000 16 6 0 2.417626 2.434065 0.000000 17 6 0 -2.417711 -2.434085 0.000000 18 1 0 5.104369 1.344123 0.000000 19 1 0 -1.349022 -5.079857 0.000000 20 6 0 1.082560 2.838914 0.000000 21 6 0 -2.891421 -1.126180 0.000000 22 1 0 3.171568 3.212886 0.000000 23 1 0 -3.171716 -3.212897 0.000000 24 7 0 -0.000122 2.003060 0.000000 25 6 0 0.678395 4.233922 0.000000 26 7 0 -2.112827 0.000096 0.000000 27 6 0 -4.250457 -0.685381 0.000000 28 6 0 -1.082641 2.839121 0.000000 29 6 0 -0.678350 4.234011 0.000000 30 6 0 -2.891391 1.126210 0.000000 31 6 0 -4.250460 0.685384 0.000000 32 1 0 -1.097268 0.000146 0.000000 33 1 0 1.349053 5.079792 0.000000 34 1 0 -5.104393 -1.343906 0.000000 35 6 0 -2.417637 2.434209 0.000000 36 1 0 -1.349003 5.079913 0.000000 37 1 0 -5.104389 1.343909 0.000000 38 1 0 -3.171579 3.213084 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2687525 0.2649038 0.1334071 Leave Link 202 at Sat May 10 05:09:21 2014, MaxMem= 67108864 cpu: 0.1 (Enter /usr/local/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 320 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 430 basis functions, 770 primitive gaussians, 430 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1858.9575977697 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat May 10 05:09:21 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T NBF= 320 110 NBsUse= 430 1.00D-06 NBFU= 320 110 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 2406 NPtTot= 307164 NUsed= 324513 NTot= 324545 NSgBfM= 427 427 427 427 427 NAtAll= 38 38. Leave Link 302 at Sat May 10 05:09:23 2014, MaxMem= 67108864 cpu: 3.0 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Sat May 10 05:09:23 2014, MaxMem= 67108864 cpu: 0.4 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 10 05:09:23 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l401.exe) Initial guess read from the checkpoint file: 021-porfirina.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. Leave Link 401 at Sat May 10 05:09:25 2014, MaxMem= 67108864 cpu: 3.8 (Enter /usr/local/g09/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 324158 words used for storage of precomputed grid. IEnd= 902946 IEndB= 902946 NGot= 67108864 MDV= 66407889 LenX= 66407889 LenY= 66222548 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. E= -988.444392809095 DIIS: error= 9.28D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -988.444392809095 IErMin= 1 ErrMin= 9.28D-09 ErrMax= 9.28D-09 EMaxC= 1.00D-01 BMatC= 1.52D-14 BMatP= 1.52D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.67D-09 MaxDP=7.57D-08 OVMax= 1.10D-07 SCF Done: E(RPBE1PBE) = -988.444392809 A.U. after 1 cycles Convg = 0.2671D-08 -V/T = 2.0088 KE= 9.798675913017D+02 PE=-6.012711644985D+03 EE= 2.185442063105D+03 Leave Link 502 at Sat May 10 05:10:52 2014, MaxMem= 67108864 cpu: 170.3 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.51D-05 Largest core mixing into a valence orbital is 1.67D-05 Range of M.O.s used for correlation: 25 430 NBasis= 430 NAE= 81 NBE= 81 NFC= 24 NFV= 0 NROrb= 406 NOA= 57 NOB= 57 NVA= 349 NVB= 349 Leave Link 801 at Sat May 10 05:10:53 2014, MaxMem= 67108864 cpu: 0.7 (Enter /usr/local/g09/l914.exe) RHF ground state MDV= 67108864 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional 13528900000 words for in-memory AO integral storage. Making orbital integer symmetry assigments: 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") 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') 160 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 640 roots to seek: 160 dimension of matrix: 39786 Iteration 1 Dimension 160 NMult 160 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 3 NMax= 54. CISAX will form 54 AO SS matrices at one time. NMat= 54 NSing= 54. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 54 IRICut= 135 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. NMat= 54 NSing= 54. NMat= 52 NSing= 52. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 3 NMax= 54. CISAX will form 54 AO SS matrices at one time. NMat= 54 NSing= 54. NMat= 54 NSing= 54. NMat= 52 NSing= 52. 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 5 New state 7 was old state 4 New state 8 was old state 17 New state 9 was old state 18 New state 10 was old state 9 New state 11 was old state 15 New state 12 was old state 3 New state 13 was old state 16 New state 14 was old state 11 New state 15 was old state 10 New state 16 was old state 13 New state 17 was old state 12 New state 18 was old state 14 New state 20 was old state 21 New state 21 was old state 23 New state 22 was old state 24 New state 23 was old state 25 New state 24 was old state 29 New state 25 was old state 31 New state 26 was old state 32 New state 27 was old state 28 New state 28 was old state 26 New state 29 was old state 27 New state 31 was old state 35 New state 32 was old state 34 New state 33 was old state 39 New state 34 was old state 20 New state 35 was old state 33 No map to state 36 No map to state 37 No map to state 38 New state 39 was old state 22 New state 40 was old state 38 Excitation Energies [eV] at current iteration: Root 1 : 2.421460655932494 Root 2 : 2.712897329659702 Root 3 : 3.637263518997731 Root 4 : 3.689230558152894 Root 5 : 3.910756644024057 Root 6 : 3.918546320881260 Root 7 : 4.232001437389883 Root 8 : 4.266069586916653 Root 9 : 4.271662498843109 Root 10 : 4.294377830709606 Root 11 : 4.325880646823193 Root 12 : 4.340045503066389 Root 13 : 4.344965365287581 Root 14 : 4.484135843408914 Root 15 : 4.522840464393194 Root 16 : 4.647731567420596 Root 17 : 4.785129229462879 Root 18 : 4.803674881311048 Root 19 : 4.962798534964072 Root 20 : 5.284459018036779 Root 21 : 5.530313849383309 Root 22 : 5.572337966624505 Root 23 : 5.628492410585408 Root 24 : 5.853569487482521 Root 25 : 6.149542467598367 Root 26 : 6.163900588482520 Root 27 : 6.314280077930999 Root 28 : 6.372930783454250 Root 29 : 6.445648946253599 Root 30 : 6.463501247249766 Root 31 : 6.673036088336068 Root 32 : 6.693148737435536 Root 33 : 6.816904269354019 Root 34 : 6.837258775031541 Root 35 : 6.909203577401295 Root 36 : 6.912920231865664 Root 37 : 6.924540880997244 Root 38 : 6.969612061276811 Root 39 : 6.971603256286777 Root 40 : 6.997672831675130 Iteration 2 Dimension 240 NMult 240 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 2 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. NMat= 40 NSing= 40. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 2 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. NMat= 40 NSing= 40. Root 1 not converged, maximum delta is 0.022191667681833 Root 2 not converged, maximum delta is 0.037461122368876 New state 3 was old state 4 Root 3 not converged, maximum delta is 0.129519093519922 New state 4 was old state 3 Root 4 not converged, maximum delta is 0.039167300540134 Root 5 not converged, maximum delta is 0.290048524411445 Root 6 not converged, maximum delta is 0.052168454270247 Root 7 not converged, maximum delta is 0.324821042321593 New state 8 was old state 12 Root 8 not converged, maximum delta is 0.154092351735789 New state 9 was old state 10 Root 9 not converged, maximum delta is 0.079618059461520 New state 10 was old state 8 Root 10 not converged, maximum delta is 0.014250905429420 New state 11 was old state 9 Root 11 not converged, maximum delta is 0.014917171360351 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.007438234004240 Root 13 not converged, maximum delta is 0.008531389876717 Root 14 not converged, maximum delta is 0.054515226963051 Root 15 not converged, maximum delta is 0.094682402324837 Root 16 not converged, maximum delta is 0.062965193893973 Root 17 not converged, maximum delta is 0.072303315489345 Root 18 not converged, maximum delta is 0.045943116035965 Root 19 not converged, maximum delta is 0.059733658526118 Root 20 not converged, maximum delta is 0.115646231696183 New state 21 was old state 23 Root 21 not converged, maximum delta is 0.174017908850866 New state 22 was old state 21 Root 22 not converged, maximum delta is 0.053243212967862 New state 23 was old state 22 Root 23 not converged, maximum delta is 0.167241122161486 Root 24 not converged, maximum delta is 0.172156999975449 Root 25 not converged, maximum delta is 0.010600591809109 Root 26 not converged, maximum delta is 0.010245308186184 New state 27 was old state 34 Root 27 not converged, maximum delta is 0.126729668309274 New state 28 was old state 27 Root 28 not converged, maximum delta is 0.368690380809233 New state 29 was old state 28 Root 29 not converged, maximum delta is 0.141077826235232 New state 30 was old state 29 Root 30 not converged, maximum delta is 0.395180612914530 New state 31 was old state 30 Root 31 not converged, maximum delta is 0.188283939993808 New state 32 was old state 39 Root 32 not converged, maximum delta is 0.505047935499201 New state 33 was old state 32 Root 33 not converged, maximum delta is 0.225470948328308 New state 34 was old state 31 Root 34 not converged, maximum delta is 0.122633739883534 Root 35 not converged, maximum delta is 0.208763385490303 No map to state 36 New state 37 was old state 33 Root 37 not converged, maximum delta is 0.364921182038705 New state 38 was old state 40 Root 38 not converged, maximum delta is 0.142188105020240 New state 39 was old state 36 Root 39 not converged, maximum delta is 0.024852242005198 New state 40 was old state 37 Root 40 not converged, maximum delta is 0.039219458652829 Excitation Energies [eV] at current iteration: Root 1 : 2.321506163848830 Change is -0.099954492083664 Root 2 : 2.489312173183972 Change is -0.223585156475729 Root 3 : 3.420194387893131 Change is -0.269036170259763 Root 4 : 3.526591655365661 Change is -0.110671863632070 Root 5 : 3.599737737591255 Change is -0.311018906432802 Root 6 : 3.746093422130559 Change is -0.172452898750701 Root 7 : 3.893538614324995 Change is -0.338462823064888 Root 8 : 3.973814564427603 Change is -0.366230938638787 Root 9 : 4.219337142965237 Change is -0.075040687744368 Root 10 : 4.249295032485852 Change is -0.016774554430801 Root 11 : 4.255802096479251 Change is -0.015860402363858 Root 12 : 4.295028670267971 Change is -0.030851976555222 Root 13 : 4.311489671807783 Change is -0.033475693479799 Root 14 : 4.366074679515923 Change is -0.118061163892992 Root 15 : 4.437085651544787 Change is -0.085754812848407 Root 16 : 4.492522762873584 Change is -0.155208804547013 Root 17 : 4.616954777769702 Change is -0.168174451693178 Root 18 : 4.652427981811154 Change is -0.151246899499894 Root 19 : 4.841461207128471 Change is -0.121337327835601 Root 20 : 5.006444768052477 Change is -0.278014249984303 Root 21 : 5.362945290094459 Change is -0.265547120490949 Root 22 : 5.409594049600493 Change is -0.120719799782816 Root 23 : 5.450454657981231 Change is -0.121883308643274 Root 24 : 5.630803528812187 Change is -0.222765958670334 Root 25 : 6.137748012603524 Change is -0.011794454994843 Root 26 : 6.152614247918878 Change is -0.011286340563642 Root 27 : 6.235489207446198 Change is -0.601769567585343 Root 28 : 6.236599613136709 Change is -0.077680464794290 Root 29 : 6.255083877853069 Change is -0.117846905601181 Root 30 : 6.282579976484339 Change is -0.163068969769261 Root 31 : 6.292938786199805 Change is -0.170562461049961 Root 32 : 6.472311844723217 Change is -0.499291411563560 Root 33 : 6.539596060336784 Change is -0.153552677098752 Root 34 : 6.565744708430349 Change is -0.107291379905719 Root 35 : 6.712951961836391 Change is -0.196251615564904 Root 36 : 6.828656502054221 Root 37 : 6.836087493876199 Change is 0.019183224522180 Root 38 : 6.840925521581711 Change is -0.156747310093420 Root 39 : 6.855256743389715 Change is -0.057663488475949 Root 40 : 6.872265486825117 Change is -0.052275394172127 Iteration 3 Dimension 320 NMult 320 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 2 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. NMat= 40 NSing= 40. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 2 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. NMat= 40 NSing= 40. Root 1 not converged, maximum delta is 0.001026780857350 Root 2 not converged, maximum delta is 0.001411645584047 Root 3 not converged, maximum delta is 0.009330088548220 Root 4 not converged, maximum delta is 0.002040974931032 Root 5 not converged, maximum delta is 0.017111823411879 Root 6 not converged, maximum delta is 0.002572248116877 Root 7 not converged, maximum delta is 0.009892706610350 Root 8 not converged, maximum delta is 0.007460189486539 Root 9 not converged, maximum delta is 0.001906965120286 Root 10 not converged, maximum delta is 0.001800484662779 Root 11 not converged, maximum delta is 0.001340849375685 Root 12 not converged, maximum delta is 0.002313261487481 Root 13 not converged, maximum delta is 0.002122278638396 Root 14 not converged, maximum delta is 0.001512416033666 Root 15 not converged, maximum delta is 0.004581676972445 Root 16 not converged, maximum delta is 0.002006162971636 Root 17 not converged, maximum delta is 0.004198394105743 Root 18 not converged, maximum delta is 0.002561101737750 Root 19 not converged, maximum delta is 0.002141880378305 Root 20 not converged, maximum delta is 0.003518926566824 Root 21 not converged, maximum delta is 0.008390354682189 Root 22 not converged, maximum delta is 0.002507280432431 Root 23 not converged, maximum delta is 0.009028060979098 Root 24 not converged, maximum delta is 0.006497225700440 Root 25 not converged, maximum delta is 0.001082540713684 Root 26 not converged, maximum delta is 0.001257805379878 Root 27 not converged, maximum delta is 0.021313030853411 Root 28 not converged, maximum delta is 0.019605167271349 Root 29 not converged, maximum delta is 0.004210106446648 Root 30 not converged, maximum delta is 0.018569964404760 Root 31 not converged, maximum delta is 0.007505743265607 Root 32 not converged, maximum delta is 0.008609992991767 Root 33 not converged, maximum delta is 0.004433516880598 Root 34 not converged, maximum delta is 0.006314683435702 Root 35 not converged, maximum delta is 0.061838060418742 Root 36 not converged, maximum delta is 0.061697887609985 Root 37 not converged, maximum delta is 0.005846929923203 Root 38 not converged, maximum delta is 0.034120098051189 Root 39 not converged, maximum delta is 0.003165902612654 Root 40 not converged, maximum delta is 0.003982338880425 Excitation Energies [eV] at current iteration: Root 1 : 2.319901711230810 Change is -0.001604452618020 Root 2 : 2.486837968042443 Change is -0.002474205141530 Root 3 : 3.410059485508044 Change is -0.010134902385088 Root 4 : 3.525339837657916 Change is -0.001251817707745 Root 5 : 3.582879412456871 Change is -0.016858325134384 Root 6 : 3.743208377918990 Change is -0.002885044211570 Root 7 : 3.886980423618568 Change is -0.006558190706426 Root 8 : 3.961096607248519 Change is -0.012717957179084 Root 9 : 4.217781174305872 Change is -0.001555968659365 Root 10 : 4.248854397212480 Change is -0.000440635273371 Root 11 : 4.255520289731100 Change is -0.000281806748151 Root 12 : 4.293879411104922 Change is -0.001149259163049 Root 13 : 4.309975137606403 Change is -0.001514534201379 Root 14 : 4.364659413745241 Change is -0.001415265770682 Root 15 : 4.432866694435053 Change is -0.004218957109733 Root 16 : 4.489854459487114 Change is -0.002668303386469 Root 17 : 4.612725009429549 Change is -0.004229768340152 Root 18 : 4.649279387272188 Change is -0.003148594538966 Root 19 : 4.838914528218713 Change is -0.002546678909758 Root 20 : 5.000501770999566 Change is -0.005942997052910 Root 21 : 5.352968641842833 Change is -0.009976648251626 Root 22 : 5.406894666970000 Change is -0.002699382630493 Root 23 : 5.446735325476003 Change is -0.003719332505228 Root 24 : 5.626157965708448 Change is -0.004645563103740 Root 25 : 6.137402691012536 Change is -0.000345321590988 Root 26 : 6.152264094804447 Change is -0.000350153114431 Root 27 : 6.218798115061015 Change is -0.016691092385182 Root 28 : 6.233910539203142 Change is -0.002689073933566 Root 29 : 6.251636221350450 Change is -0.003447656502619 Root 30 : 6.279322813946728 Change is -0.003257162537611 Root 31 : 6.289406305588805 Change is -0.003532480611000 Root 32 : 6.465871887967333 Change is -0.006439956755883 Root 33 : 6.535563696015525 Change is -0.004032364321259 Root 34 : 6.561872701105399 Change is -0.003872007324950 Root 35 : 6.706863292017314 Change is -0.006088669819078 Root 36 : 6.799169905585813 Change is -0.029486596468407 Root 37 : 6.835035113023733 Change is -0.001052380852466 Root 38 : 6.837652315853994 Change is -0.003273205727716 Root 39 : 6.852907264884868 Change is -0.002349478504847 Root 40 : 6.870837787488232 Change is -0.001427699336885 Iteration 4 Dimension 400 NMult 400 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 2 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. NMat= 40 NSing= 40. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 2 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. NMat= 40 NSing= 40. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 not converged, maximum delta is 0.001109572143232 Root 37 has converged. Root 38 not converged, maximum delta is 0.001411324446871 Root 39 has converged. Root 40 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.319870764249862 Change is -0.000030946980947 Root 2 : 2.486793063875771 Change is -0.000044904166672 Root 3 : 3.409898857301157 Change is -0.000160628206886 Root 4 : 3.525323013201353 Change is -0.000016824456564 Root 5 : 3.582602359753730 Change is -0.000277052703141 Root 6 : 3.743150121031163 Change is -0.000058256887826 Root 7 : 3.886859166607858 Change is -0.000121257010711 Root 8 : 3.960847782032728 Change is -0.000248825215790 Root 9 : 4.217745358572992 Change is -0.000035815732880 Root 10 : 4.248841780142484 Change is -0.000012617069997 Root 11 : 4.255514999389024 Change is -0.000005290342076 Root 12 : 4.293828627533510 Change is -0.000050783571412 Root 13 : 4.309874546170533 Change is -0.000100591435870 Root 14 : 4.364629925558961 Change is -0.000029488186280 Root 15 : 4.432768818615259 Change is -0.000097875819795 Root 16 : 4.489801371856684 Change is -0.000053087630430 Root 17 : 4.612568327840746 Change is -0.000156681588803 Root 18 : 4.649200220043708 Change is -0.000079167228480 Root 19 : 4.838860848804075 Change is -0.000053679414639 Root 20 : 5.000206319002111 Change is -0.000295451997456 Root 21 : 5.352689391107887 Change is -0.000279250734946 Root 22 : 5.406824994819375 Change is -0.000069672150626 Root 23 : 5.446640141046573 Change is -0.000095184429430 Root 24 : 5.626038796847110 Change is -0.000119168861338 Root 25 : 6.137387288599403 Change is -0.000015402413134 Root 26 : 6.152244172214493 Change is -0.000019922589954 Root 27 : 6.218187417948099 Change is -0.000610697112917 Root 28 : 6.233812759283736 Change is -0.000097779919406 Root 29 : 6.251523096674648 Change is -0.000113124675802 Root 30 : 6.279219225700083 Change is -0.000103588246645 Root 31 : 6.289297567332787 Change is -0.000108738256018 Root 32 : 6.465686429784164 Change is -0.000185458183170 Root 33 : 6.535456016647246 Change is -0.000107679368279 Root 34 : 6.561734170418778 Change is -0.000138530686621 Root 35 : 6.706743314840461 Change is -0.000119977176853 Root 36 : 6.798609461621102 Change is -0.000560443964712 Root 37 : 6.834999675437459 Change is -0.000035437586275 Root 38 : 6.837520165044201 Change is -0.000132150809793 Root 39 : 6.852733607915962 Change is -0.000173656968906 Root 40 : 6.870762195423157 Change is -0.000075592065075 Iteration 5 Dimension 404 NMult 404 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.319870716909203 Change is -0.000000047340659 Root 2 : 2.486793001656584 Change is -0.000000062219187 Root 3 : 3.409898770030866 Change is -0.000000087270292 Root 4 : 3.525323013109384 Change is -0.000000000091968 Root 5 : 3.582602196979766 Change is -0.000000162773965 Root 6 : 3.743150120862798 Change is -0.000000000168366 Root 7 : 3.886859088746187 Change is -0.000000077861671 Root 8 : 3.960847604704530 Change is -0.000000177328198 Root 9 : 4.217745358525195 Change is -0.000000000047796 Root 10 : 4.248841780142564 Change is 0.000000000000080 Root 11 : 4.255514999388872 Change is -0.000000000000153 Root 12 : 4.293828627533495 Change is -0.000000000000016 Root 13 : 4.309874546170588 Change is 0.000000000000054 Root 14 : 4.364629925407688 Change is -0.000000000151273 Root 15 : 4.432768818511978 Change is -0.000000000103280 Root 16 : 4.489801352118636 Change is -0.000000019738048 Root 17 : 4.612568327722108 Change is -0.000000000118638 Root 18 : 4.649200164496802 Change is -0.000000055546905 Root 19 : 4.838860848765114 Change is -0.000000000038960 Root 20 : 5.000206318950177 Change is -0.000000000051934 Root 21 : 5.352689390756283 Change is -0.000000000351604 Root 22 : 5.406824667557977 Change is -0.000000327261397 Root 23 : 5.446640140476893 Change is -0.000000000569681 Root 24 : 5.626038796364734 Change is -0.000000000482376 Root 25 : 6.137387288599501 Change is 0.000000000000099 Root 26 : 6.152244172214490 Change is -0.000000000000002 Root 27 : 6.218187416960291 Change is -0.000000000987808 Root 28 : 6.233812244629239 Change is -0.000000514654497 Root 29 : 6.251522956103513 Change is -0.000000140571135 Root 30 : 6.279218914613356 Change is -0.000000311086727 Root 31 : 6.289297566414865 Change is -0.000000000917922 Root 32 : 6.465686427790757 Change is -0.000000001993406 Root 33 : 6.535455905790902 Change is -0.000000110856345 Root 34 : 6.561734134149434 Change is -0.000000036269344 Root 35 : 6.706741783417318 Change is -0.000001531423143 Root 36 : 6.798584839857861 Change is -0.000024621763240 Root 37 : 6.834999670639466 Change is -0.000000004797993 Root 38 : 6.837510744302690 Change is -0.000009420741511 Root 39 : 6.852733607915903 Change is -0.000000000000059 Root 40 : 6.870762195423255 Change is 0.000000000000098 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0125 0.0000 0.0000 0.0002 0.0000 2 0.0000 0.0159 0.0000 0.0003 0.0000 3 2.4313 0.0000 0.0000 5.9111 0.4938 4 0.0106 -0.0013 0.0000 0.0001 0.0000 5 0.0001 -2.9997 0.0000 8.9981 0.7898 6 0.0000 0.0117 0.0000 0.0001 0.0000 7 -0.0002 -1.9877 0.0000 3.9509 0.3762 8 -2.7745 -0.0001 0.0000 7.6977 0.7470 9 0.0030 -0.0002 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0034 0.0000 0.0000 13 0.0000 0.0000 0.1252 0.0157 0.0017 14 0.0013 0.0050 0.0000 0.0000 0.0000 15 0.0004 0.0007 0.0000 0.0000 0.0000 16 0.0001 1.0660 0.0000 1.1364 0.1250 17 0.0135 -0.0015 0.0000 0.0002 0.0000 18 1.0283 -0.0001 0.0000 1.0573 0.1204 19 -0.0008 0.0004 0.0000 0.0000 0.0000 20 0.0002 -0.0011 0.0000 0.0000 0.0000 21 0.0001 0.0003 0.0000 0.0000 0.0000 22 -1.0103 0.0000 0.0000 1.0207 0.1352 23 0.0060 0.0001 0.0000 0.0000 0.0000 24 -0.0026 -0.0001 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 0.0000 27 -0.0011 -0.0014 0.0000 0.0000 0.0000 28 0.0000 -0.7122 0.0000 0.5072 0.0775 29 -0.2326 0.0000 0.0000 0.0541 0.0083 30 0.0002 -0.1302 0.0000 0.0170 0.0026 31 0.0003 0.0051 0.0000 0.0000 0.0000 32 -0.0019 0.0009 0.0000 0.0000 0.0000 33 1.0491 -0.0002 0.0000 1.1007 0.1762 34 0.0005 0.5861 0.0000 0.3435 0.0552 35 -0.0001 0.0719 0.0000 0.0052 0.0008 36 0.0001 0.1983 0.0000 0.0393 0.0065 37 -0.0035 0.0013 0.0000 0.0000 0.0000 38 -0.2366 0.0000 0.0000 0.0560 0.0094 39 0.0000 0.0000 -0.0324 0.0011 0.0002 40 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0055 0.0000 0.0000 0.0000 0.0002 2 0.0000 0.0018 0.0000 0.0000 0.0000 3 -0.2847 0.0000 0.0000 0.0811 0.4313 4 -0.0013 0.0002 0.0000 0.0000 0.0000 5 0.0000 0.3782 0.0000 0.1430 0.7242 6 0.0000 -0.0015 0.0000 0.0000 0.0000 7 0.0000 0.2686 0.0000 0.0721 0.3367 8 0.3835 0.0000 0.0000 0.1471 0.6735 9 -0.0004 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 -0.0010 0.0000 0.0000 13 0.0000 0.0000 -0.0365 0.0013 0.0056 14 -0.0002 -0.0008 0.0000 0.0000 0.0000 15 -0.0001 -0.0001 0.0000 0.0000 0.0000 16 0.0000 -0.1675 0.0000 0.0281 0.1134 17 -0.0022 0.0002 0.0000 0.0000 0.0000 18 -0.1691 0.0000 0.0000 0.0286 0.1115 19 0.0001 -0.0001 0.0000 0.0000 0.0000 20 0.0000 0.0002 0.0000 0.0000 0.0000 21 0.0000 -0.0001 0.0000 0.0000 0.0000 22 0.1957 0.0000 0.0000 0.0383 0.1284 23 -0.0012 0.0000 0.0000 0.0000 0.0000 24 0.0005 0.0000 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0002 0.0003 0.0000 0.0000 0.0000 28 0.0000 0.1593 0.0000 0.0254 0.0738 29 0.0490 0.0000 0.0000 0.0024 0.0070 30 0.0000 0.0230 0.0000 0.0005 0.0015 31 -0.0001 -0.0012 0.0000 0.0000 0.0000 32 0.0004 -0.0002 0.0000 0.0000 0.0000 33 -0.2518 0.0001 0.0000 0.0634 0.1761 34 -0.0001 -0.1466 0.0000 0.0215 0.0594 35 0.0000 -0.0097 0.0000 0.0001 0.0003 36 0.0000 -0.0357 0.0000 0.0013 0.0034 37 0.0007 -0.0003 0.0000 0.0000 0.0000 38 0.0483 0.0000 0.0000 0.0023 0.0062 39 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0024 2 0.0000 0.0000 -0.0002 3 0.0000 0.0000 0.0050 4 0.0000 0.0000 -1.8302 5 0.0000 0.0000 0.0006 6 0.0000 0.0000 0.0002 7 0.0000 0.0000 0.0003 8 0.0000 0.0000 -0.0019 9 0.0000 0.0000 -0.2061 10 -0.0001 -0.1901 0.0000 11 0.0001 0.0117 0.0000 12 -0.5473 0.0000 0.0000 13 0.0149 -0.0001 0.0000 14 0.0000 0.0000 1.1350 15 0.0000 0.0000 -0.0001 16 0.0000 0.0000 -0.0039 17 0.0000 0.0000 -0.0001 18 0.0000 0.0000 -0.0007 19 0.0000 0.0000 -0.8775 20 0.0000 0.0000 -0.0001 21 0.0000 0.0000 -0.0001 22 0.0000 0.0000 0.0075 23 0.0000 0.0000 0.8722 24 0.0000 0.0000 -1.3505 25 0.0000 0.0012 0.0000 26 0.0000 0.0782 0.0000 27 0.0000 0.0000 0.0000 28 0.0000 0.0000 -0.0053 29 0.0000 0.0000 0.0003 30 0.0000 0.0000 0.0018 31 0.0000 0.0000 -0.6919 32 0.0000 0.0000 -0.9051 33 0.0000 0.0000 -0.0006 34 0.0000 0.0000 -0.0008 35 0.0000 0.0000 -0.0008 36 0.0000 0.0000 -0.0026 37 0.0000 0.0000 1.2086 38 0.0000 0.0000 -0.0161 39 -0.0002 0.0001 0.0000 40 0.0000 0.0001 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) 1 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 -0.548169D-01 2 0.000000D+00 0.000000D+00 0.422132D-03 3 0.000000D+00 -0.533283D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.000000D+00 0.514999D-01 0.000000D+00 2 -0.186330D-04 0.000000D+00 -0.499672D-04 3 0.000000D+00 -0.187839D-01 0.000000D+00 2 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.257234D-02 2 0.000000D+00 0.000000D+00 0.151938D-02 3 -0.170014D-04 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 0.000000D+00 -0.187816D-02 0.000000D+00 2 0.159291D-04 0.000000D+00 -0.594235D-05 3 0.000000D+00 0.232335D-02 0.000000D+00 3 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 3 1 2 3 1 0.000000D+00 0.000000D+00 0.362724D+01 2 0.000000D+00 0.000000D+00 0.184820D+00 3 0.000000D+00 -0.533197D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.000000D+00 -0.333332D+01 0.000000D+00 2 -0.186546D-02 0.000000D+00 -0.499500D-02 3 0.000000D+00 0.144224D+01 0.000000D+00 4 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 4 1 2 3 1 0.000000D+00 0.000000D+00 -0.573835D+01 2 0.000000D+00 0.000000D+00 0.884058D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 0.000000D+00 0.568497D+01 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.117955D+01 0.000000D+00 5 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 5 1 2 3 1 0.000000D+00 0.000000D+00 0.620297D+00 2 0.000000D+00 0.000000D+00 -0.607103D+00 3 -0.137804D-01 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 0.000000D+00 -0.793503D+00 0.000000D+00 2 0.129092D-01 0.000000D+00 -0.482200D-02 3 0.000000D+00 -0.351702D+00 0.000000D+00 6 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 6 1 2 3 1 0.000000D+00 0.000000D+00 -0.137692D+01 2 0.000000D+00 0.000000D+00 0.551023D-03 3 0.420466D-01 0.732739D-05 0.000000D+00 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.000000D+00 0.129008D+01 0.000000D+00 2 -0.393865D-01 0.000000D+00 0.147181D-01 3 0.000000D+00 -0.481240D+00 0.000000D+00 7 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 7 1 2 3 1 0.000000D+00 0.000000D+00 0.969800D+00 2 0.000000D+00 0.000000D+00 -0.150504D+00 3 -0.313029D-01 0.253886D-05 0.000000D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 0.000000D+00 -0.961162D+00 0.000000D+00 2 0.293252D-01 0.000000D+00 -0.109498D-01 3 0.000000D+00 0.198321D+00 0.000000D+00 8 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 8 1 2 3 1 0.000000D+00 0.000000D+00 0.193592D+01 2 0.000000D+00 0.000000D+00 0.349862D-02 3 0.000000D+00 0.125647D-01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 0.000000D+00 -0.181234D+01 0.000000D+00 2 0.439646D-02 0.000000D+00 0.117705D-01 3 0.000000D+00 0.680617D+00 0.000000D+00 9 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 9 1 2 3 1 0.000000D+00 0.000000D+00 -0.710462D+00 2 0.000000D+00 0.000000D+00 -0.224517D-01 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 0.000000D+00 0.657702D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.269609D+00 0.000000D+00 10 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 10 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.177551D-05 0.334440D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 10 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.116847D-02 0.000000D+00 0.313363D-02 3 0.000000D+00 0.000000D+00 0.000000D+00 11 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 11 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.194557D-05 0.162431D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 11 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.550087D-04 0.000000D+00 0.152845D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 12 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 12 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.149812D+01 0.111489D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 12 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.140347D+01 0.000000D+00 -0.524058D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 13 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 13 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.149849D+01 -0.724497D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 13 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 -0.140631D+01 0.000000D+00 0.517503D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 14 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 14 1 2 3 1 0.000000D+00 0.000000D+00 0.616403D+00 2 0.000000D+00 0.000000D+00 0.153470D+01 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 14 1 2 3 1 0.000000D+00 -0.404825D-01 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.165337D+01 0.000000D+00 15 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 15 1 2 3 1 0.000000D+00 0.000000D+00 0.278421D+00 2 0.000000D+00 0.000000D+00 0.171210D+00 3 0.123883D-02 -0.665689D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 15 1 2 3 1 0.000000D+00 -0.200920D+00 0.000000D+00 2 -0.139344D-02 0.000000D+00 -0.190171D-03 3 0.000000D+00 0.257802D+00 0.000000D+00 16 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 16 1 2 3 1 0.000000D+00 0.000000D+00 -0.452366D+00 2 0.000000D+00 0.000000D+00 -0.119223D+01 3 0.259853D-02 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 16 1 2 3 1 0.000000D+00 0.663630D-02 0.000000D+00 2 -0.243439D-02 0.000000D+00 0.908889D-03 3 0.000000D+00 -0.127515D+01 0.000000D+00 17 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 17 1 2 3 1 0.000000D+00 0.000000D+00 0.514444D+00 2 0.000000D+00 0.000000D+00 -0.609156D+00 3 -0.828022D-02 -0.730572D-01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 17 1 2 3 1 0.000000D+00 -0.695060D+00 0.000000D+00 2 -0.178043D-01 0.000000D+00 -0.713367D-01 3 0.000000D+00 -0.390661D+00 0.000000D+00 18 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 18 1 2 3 1 0.000000D+00 0.000000D+00 -0.138300D+00 2 0.000000D+00 0.000000D+00 0.197838D+00 3 0.766383D-05 0.694239D-01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 18 1 2 3 1 0.000000D+00 0.198778D+00 0.000000D+00 2 0.242828D-01 0.000000D+00 0.650386D-01 3 0.000000D+00 0.136945D+00 0.000000D+00 19 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 19 1 2 3 1 0.000000D+00 0.000000D+00 0.347859D+00 2 0.000000D+00 0.000000D+00 -0.639365D-01 3 0.000000D+00 0.103558D-05 0.000000D+00 R(velocity) tensor in inp. orien. for State= 19 1 2 3 1 0.000000D+00 -0.348243D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.113145D-05 3 0.000000D+00 0.618135D-01 0.000000D+00 20 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 20 1 2 3 1 0.000000D+00 0.000000D+00 -0.255634D+00 2 0.000000D+00 0.000000D+00 0.374657D-01 3 -0.440686D-02 -0.603260D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 20 1 2 3 1 0.000000D+00 0.252586D+00 0.000000D+00 2 0.391725D-02 0.000000D+00 -0.210700D-02 3 0.000000D+00 -0.543435D-01 0.000000D+00 21 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 21 1 2 3 1 0.000000D+00 0.000000D+00 0.287288D+00 2 0.000000D+00 0.000000D+00 0.657543D-01 3 0.709140D-04 -0.178159D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 21 1 2 3 1 0.000000D+00 -0.246124D+00 0.000000D+00 2 -0.726652D-04 0.000000D+00 0.812150D-05 3 0.000000D+00 0.162114D+00 0.000000D+00 22 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 22 1 2 3 1 0.000000D+00 0.000000D+00 -0.369915D+01 2 0.000000D+00 0.000000D+00 -0.772075D-01 3 0.000000D+00 0.468340D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 22 1 2 3 1 0.000000D+00 0.343833D+01 0.000000D+00 2 0.163862D-02 0.000000D+00 0.438738D-02 3 0.000000D+00 -0.136658D+01 0.000000D+00 23 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 23 1 2 3 1 0.000000D+00 0.000000D+00 0.359266D+01 2 0.000000D+00 0.000000D+00 -0.165849D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 23 1 2 3 1 0.000000D+00 -0.336565D+01 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.125684D+01 0.000000D+00 24 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 24 1 2 3 1 0.000000D+00 0.000000D+00 0.110761D-01 2 0.000000D+00 0.000000D+00 0.884626D-01 3 0.000000D+00 0.138112D-05 0.000000D+00 R(velocity) tensor in inp. orien. for State= 24 1 2 3 1 0.000000D+00 0.205752D-01 0.000000D+00 2 0.000000D+00 0.000000D+00 0.127639D-05 3 0.000000D+00 0.867466D-01 0.000000D+00 25 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 25 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 25 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 26 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 26 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.716218D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 26 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.251060D-04 0.000000D+00 0.670774D-04 3 0.000000D+00 0.000000D+00 0.000000D+00 27 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 27 1 2 3 1 0.000000D+00 0.000000D+00 0.142091D+01 2 0.000000D+00 0.000000D+00 0.912848D+00 3 -0.324740D-03 0.242160D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 27 1 2 3 1 0.000000D+00 -0.101172D+01 0.000000D+00 2 0.388941D-03 0.000000D+00 0.113234D-03 3 0.000000D+00 0.135230D+01 0.000000D+00 28 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 28 1 2 3 1 0.000000D+00 0.000000D+00 -0.182479D+01 2 0.000000D+00 0.000000D+00 0.587114D+00 3 -0.200334D-02 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 28 1 2 3 1 0.000000D+00 0.191487D+01 0.000000D+00 2 0.187671D-02 0.000000D+00 -0.700956D-03 3 0.000000D+00 -0.884505D-01 0.000000D+00 29 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 29 1 2 3 1 0.000000D+00 0.000000D+00 -0.531305D-01 2 0.000000D+00 0.000000D+00 -0.339061D+00 3 0.000000D+00 -0.762807D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 29 1 2 3 1 0.000000D+00 -0.688582D-01 0.000000D+00 2 -0.266867D-03 0.000000D+00 -0.714602D-03 3 0.000000D+00 -0.336220D+00 0.000000D+00 30 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 30 1 2 3 1 0.000000D+00 0.000000D+00 0.197074D+00 2 0.000000D+00 0.000000D+00 -0.605735D-01 3 -0.546941D-03 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 30 1 2 3 1 0.000000D+00 -0.205811D+00 0.000000D+00 2 0.512033D-03 0.000000D+00 -0.192269D-03 3 0.000000D+00 0.122072D-01 0.000000D+00 31 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 31 1 2 3 1 0.000000D+00 0.000000D+00 -0.900351D-01 2 0.000000D+00 0.000000D+00 -0.102107D+01 3 -0.365264D-05 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 31 1 2 3 1 0.000000D+00 -0.272906D+00 0.000000D+00 2 0.350186D-05 0.000000D+00 -0.106356D-05 3 0.000000D+00 -0.988031D+00 0.000000D+00 32 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 32 1 2 3 1 0.000000D+00 0.000000D+00 0.160156D+01 2 0.000000D+00 0.000000D+00 0.209958D+00 3 0.113550D-05 0.224039D-05 0.000000D+00 R(velocity) tensor in inp. orien. for State= 32 1 2 3 1 0.000000D+00 -0.142688D+01 0.000000D+00 2 0.000000D+00 0.000000D+00 0.249608D-05 3 0.000000D+00 0.757042D+00 0.000000D+00 33 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 33 1 2 3 1 0.000000D+00 0.000000D+00 -0.131051D+01 2 0.000000D+00 0.000000D+00 -0.457564D+00 3 0.000000D+00 0.426341D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 33 1 2 3 1 0.000000D+00 0.106759D+01 0.000000D+00 2 0.149079D-02 0.000000D+00 0.399428D-02 3 0.000000D+00 -0.887165D+00 0.000000D+00 34 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 34 1 2 3 1 0.000000D+00 0.000000D+00 0.132516D+00 2 0.000000D+00 0.000000D+00 -0.480827D+00 3 0.237478D-02 -0.194099D-05 0.000000D+00 R(velocity) tensor in inp. orien. for State= 34 1 2 3 1 0.000000D+00 -0.292372D+00 0.000000D+00 2 -0.222536D-02 0.000000D+00 0.829067D-03 3 0.000000D+00 -0.404071D+00 0.000000D+00 35 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 35 1 2 3 1 0.000000D+00 0.000000D+00 0.260251D-01 2 0.000000D+00 0.000000D+00 -0.292331D-02 3 0.581414D-04 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 35 1 2 3 1 0.000000D+00 -0.254030D-01 0.000000D+00 2 -0.543851D-04 0.000000D+00 0.205607D-04 3 0.000000D+00 0.636710D-02 0.000000D+00 36 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 36 1 2 3 1 0.000000D+00 0.000000D+00 0.357122D-01 2 0.000000D+00 0.000000D+00 -0.147151D+00 3 -0.107690D-02 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 36 1 2 3 1 0.000000D+00 -0.849402D-01 0.000000D+00 2 0.100915D-02 0.000000D+00 -0.375940D-03 3 0.000000D+00 -0.125356D+00 0.000000D+00 37 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 37 1 2 3 1 0.000000D+00 0.000000D+00 -0.768034D+00 2 0.000000D+00 0.000000D+00 0.710052D+00 3 0.125454D-05 0.306307D-05 0.000000D+00 R(velocity) tensor in inp. orien. for State= 37 1 2 3 1 0.000000D+00 0.967923D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.330841D-05 3 0.000000D+00 0.396454D+00 0.000000D+00 38 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 38 1 2 3 1 0.000000D+00 0.000000D+00 0.599272D+00 2 0.000000D+00 0.000000D+00 -0.449431D-01 3 0.000000D+00 0.259462D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 38 1 2 3 1 0.000000D+00 -0.577119D+00 0.000000D+00 2 0.907305D-03 0.000000D+00 0.243081D-02 3 0.000000D+00 0.167570D+00 0.000000D+00 39 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 39 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.228727D-05 0.152853D-05 0.000000D+00 R(velocity) tensor in inp. orien. for State= 39 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.267750D-05 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 40 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 40 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 40 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+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) R(au) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0000 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 22 0.0000 0.0000 0.0000 0.0000 0.0000 23 0.0000 0.0000 0.0000 0.0000 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 0.0000 0.0000 0.0000 0.0000 29 0.0000 0.0000 0.0000 0.0000 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0000 0.0000 0.0000 0.0000 0.0000 32 0.0000 0.0000 0.0000 0.0000 0.0000 33 0.0000 0.0000 0.0000 0.0000 0.0000 34 0.0000 0.0000 0.0000 0.0000 0.0000 35 0.0000 0.0000 0.0000 0.0000 0.0000 36 0.0000 0.0000 0.0000 0.0000 0.0000 37 0.0000 0.0000 0.0000 0.0000 0.0000 38 0.0000 0.0000 0.0000 0.0000 0.0000 39 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0001 0.0000 0.0000 0.0001 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.6923 0.0000 0.0000 0.6923 0.4615 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 -1.1344 0.0000 1.1344 0.7563 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 -0.5339 0.0000 0.5339 0.3559 8 -1.0639 0.0000 0.0000 1.0639 0.7093 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 -0.0046 0.0046 0.0030 14 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0000 -0.1786 0.0000 0.1786 0.1190 17 0.0000 0.0000 0.0000 0.0000 0.0000 18 -0.1738 0.0000 0.0000 0.1738 0.1159 19 0.0000 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.1977 0.0000 0.0000 0.1977 0.1318 23 0.0000 0.0000 0.0000 0.0000 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 -0.1134 0.0000 0.1134 0.0756 29 -0.0114 0.0000 0.0000 0.0114 0.0076 30 0.0000 -0.0030 0.0000 0.0030 0.0020 31 0.0000 0.0000 0.0000 0.0000 0.0000 32 0.0000 0.0000 0.0000 0.0000 0.0000 33 -0.2642 0.0000 0.0000 0.2642 0.1761 34 0.0000 -0.0859 0.0000 0.0859 0.0573 35 0.0000 -0.0007 0.0000 0.0007 0.0005 36 0.0000 -0.0071 0.0000 0.0071 0.0047 37 0.0000 0.0000 0.0000 0.0000 0.0000 38 -0.0114 0.0000 0.0000 0.0114 0.0076 39 0.0000 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A' 2.3199 eV 534.44 nm f=0.0000 =0.000 80 -> 82 -0.45562 81 -> 83 0.53757 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -988.359139125 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A' 2.4868 eV 498.57 nm f=0.0000 =0.000 80 -> 83 0.47191 81 -> 82 0.52426 Excited State 3: Singlet-A' 3.4099 eV 363.60 nm f=0.4938 =0.000 78 -> 83 0.41280 80 -> 82 0.45396 81 -> 83 0.35313 Excited State 4: Singlet-A' 3.5253 eV 351.70 nm f=0.0000 =0.000 79 -> 83 0.69766 Excited State 5: Singlet-A' 3.5826 eV 346.07 nm f=0.7898 =0.000 78 -> 82 -0.28962 80 -> 83 0.47769 81 -> 82 -0.44552 81 <- 82 0.11455 Excited State 6: Singlet-A' 3.7432 eV 331.23 nm f=0.0000 =0.000 79 -> 82 0.70328 Excited State 7: Singlet-A' 3.8869 eV 318.98 nm f=0.3762 =0.000 76 -> 82 0.10931 78 -> 82 0.63859 80 -> 83 0.23031 81 -> 82 -0.17249 Excited State 8: Singlet-A' 3.9608 eV 313.02 nm f=0.7470 =0.000 78 -> 83 0.56659 80 -> 82 -0.30038 81 -> 83 -0.30323 Excited State 9: Singlet-A' 4.2177 eV 293.96 nm f=0.0000 =0.000 73 -> 82 -0.13703 81 -> 84 0.68186 Excited State 10: Singlet-A" 4.2488 eV 291.81 nm f=0.0000 =0.000 74 -> 84 -0.10619 75 -> 83 0.69824 Excited State 11: Singlet-A" 4.2555 eV 291.35 nm f=0.0000 =0.000 74 -> 83 0.69812 75 -> 84 -0.10713 Excited State 12: Singlet-A" 4.2938 eV 288.75 nm f=0.0000 =0.000 75 -> 82 0.70430 Excited State 13: Singlet-A" 4.3099 eV 287.67 nm f=0.0017 =0.000 74 -> 82 0.70430 Excited State 14: Singlet-A' 4.3646 eV 284.07 nm f=0.0000 =0.000 77 -> 82 0.69899 Excited State 15: Singlet-A' 4.4328 eV 279.70 nm f=0.0000 =0.000 73 -> 83 -0.18574 77 -> 83 0.17949 80 -> 84 0.64655 Excited State 16: Singlet-A' 4.4898 eV 276.15 nm f=0.1250 =0.000 76 -> 82 0.69040 Excited State 17: Singlet-A' 4.6126 eV 268.80 nm f=0.0000 =0.000 77 -> 83 0.67768 80 -> 84 -0.18431 Excited State 18: Singlet-A' 4.6492 eV 266.68 nm f=0.1204 =0.000 76 -> 83 0.70071 Excited State 19: Singlet-A' 4.8389 eV 256.23 nm f=0.0000 =0.000 72 -> 83 0.42559 73 -> 82 0.55271 Excited State 20: Singlet-A' 5.0002 eV 247.96 nm f=0.0000 =0.000 72 -> 82 -0.42184 73 -> 83 0.55069 80 -> 84 0.10331 Excited State 21: Singlet-A' 5.3527 eV 231.63 nm f=0.0000 =0.000 72 -> 82 0.53490 73 -> 83 0.38469 80 -> 84 0.12717 81 -> 85 0.21603 Excited State 22: Singlet-A' 5.4068 eV 229.31 nm f=0.1352 =0.000 79 -> 84 0.69862 Excited State 23: Singlet-A' 5.4466 eV 227.63 nm f=0.0000 =0.000 72 -> 83 0.47179 73 -> 82 -0.32487 78 -> 84 -0.37524 80 -> 85 0.13106 Excited State 24: Singlet-A' 5.6260 eV 220.38 nm f=0.0000 =0.000 72 -> 83 0.24080 73 -> 82 -0.21522 78 -> 84 0.58057 80 -> 85 0.18709 Excited State 25: Singlet-A" 6.1374 eV 202.01 nm f=0.0000 =0.000 74 -> 83 0.10735 75 -> 84 0.69189 Excited State 26: Singlet-A" 6.1522 eV 201.53 nm f=0.0000 =0.000 74 -> 84 0.69437 75 -> 83 0.10649 Excited State 27: Singlet-A' 6.2182 eV 199.39 nm f=0.0000 =0.000 72 -> 82 -0.15860 80 -> 84 -0.12881 81 -> 85 0.65994 Excited State 28: Singlet-A' 6.2338 eV 198.89 nm f=0.0775 =0.000 77 -> 84 0.69218 Excited State 29: Singlet-A' 6.2515 eV 198.33 nm f=0.0083 =0.000 71 -> 82 0.66443 81 -> 86 -0.21267 Excited State 30: Singlet-A' 6.2792 eV 197.45 nm f=0.0026 =0.000 71 -> 83 0.68010 73 -> 84 0.11172 80 -> 86 -0.12009 Excited State 31: Singlet-A' 6.2893 eV 197.14 nm f=0.0000 =0.000 76 -> 84 0.55689 80 -> 85 -0.42172 Excited State 32: Singlet-A' 6.4657 eV 191.76 nm f=0.0000 =0.000 72 -> 83 -0.13048 76 -> 84 0.41063 80 -> 85 0.49786 81 -> 88 -0.10440 Excited State 33: Singlet-A' 6.5355 eV 189.71 nm f=0.1762 =0.000 71 -> 82 0.20090 81 -> 86 0.66610 Excited State 34: Singlet-A' 6.5617 eV 188.95 nm f=0.0552 =0.000 81 -> 87 0.68904 Excited State 35: Singlet-A' 6.7067 eV 184.87 nm f=0.0008 =0.000 73 -> 84 0.67132 80 -> 86 0.17735 Excited State 36: Singlet-A' 6.7986 eV 182.37 nm f=0.0065 =0.000 71 -> 83 0.12977 73 -> 84 -0.14217 79 -> 85 0.14748 80 -> 86 0.64126 Excited State 37: Singlet-A' 6.8350 eV 181.40 nm f=0.0000 =0.000 81 -> 88 0.69020 Excited State 38: Singlet-A' 6.8375 eV 181.33 nm f=0.0094 =0.000 72 -> 84 0.39101 80 -> 87 0.57823 Excited State 39: Singlet-A" 6.8527 eV 180.93 nm f=0.0002 =0.000 69 -> 84 0.11779 70 -> 83 0.68762 Excited State 40: Singlet-A" 6.8708 eV 180.45 nm f=0.0000 =0.000 66 -> 82 -0.10502 70 -> 82 0.68339 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 730. Leave Link 914 at Sat May 10 09:13:55 2014, MaxMem= 67108864 cpu: 28848.6 (Enter /usr/local/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.43661 -14.43657 -14.37147 -14.37144 -10.28375 Alpha occ. eigenvalues -- -10.28373 -10.28373 -10.28372 -10.26395 -10.26393 Alpha occ. eigenvalues -- -10.26391 -10.26391 -10.24837 -10.24836 -10.24835 Alpha occ. eigenvalues -- -10.24834 -10.24753 -10.24748 -10.24682 -10.24678 Alpha occ. eigenvalues -- -10.23237 -10.23234 -10.23159 -10.23156 -1.01655 Alpha occ. eigenvalues -- -1.01516 -0.96607 -0.96356 -0.84186 -0.82015 Alpha occ. eigenvalues -- -0.81557 -0.81424 -0.80842 -0.77821 -0.77781 Alpha occ. eigenvalues -- -0.76324 -0.74030 -0.68118 -0.67271 -0.61707 Alpha occ. eigenvalues -- -0.61692 -0.60920 -0.60203 -0.59416 -0.58751 Alpha occ. eigenvalues -- -0.57099 -0.56257 -0.53212 -0.52111 -0.51306 Alpha occ. eigenvalues -- -0.50734 -0.47184 -0.45608 -0.45226 -0.45125 Alpha occ. eigenvalues -- -0.44792 -0.44301 -0.43918 -0.43662 -0.42911 Alpha occ. eigenvalues -- -0.42490 -0.41290 -0.40714 -0.40002 -0.38980 Alpha occ. eigenvalues -- -0.38836 -0.38671 -0.38188 -0.37520 -0.37328 Alpha occ. eigenvalues -- -0.33663 -0.29624 -0.28792 -0.27984 -0.27941 Alpha occ. eigenvalues -- -0.27711 -0.27498 -0.24959 -0.24463 -0.20357 Alpha occ. eigenvalues -- -0.19805 Alpha virt. eigenvalues -- -0.08211 -0.08088 -0.01920 0.05406 0.07168 Alpha virt. eigenvalues -- 0.07383 0.08648 0.09963 0.11856 0.12223 Alpha virt. eigenvalues -- 0.13059 0.13275 0.14463 0.14524 0.14892 Alpha virt. eigenvalues -- 0.15010 0.15376 0.15462 0.15885 0.17504 Alpha virt. eigenvalues -- 0.18309 0.18352 0.18607 0.19226 0.22052 Alpha virt. eigenvalues -- 0.22407 0.23126 0.23345 0.25365 0.25743 Alpha virt. eigenvalues -- 0.25876 0.27060 0.27824 0.29737 0.31191 Alpha virt. eigenvalues -- 0.32024 0.33562 0.34208 0.37089 0.38465 Alpha virt. eigenvalues -- 0.39542 0.41712 0.43270 0.44457 0.45388 Alpha virt. eigenvalues -- 0.45551 0.46011 0.46172 0.47369 0.51874 Alpha virt. eigenvalues -- 0.52064 0.52569 0.53410 0.53466 0.53803 Alpha virt. eigenvalues -- 0.54082 0.54833 0.55379 0.56494 0.57151 Alpha virt. eigenvalues -- 0.57379 0.57405 0.57711 0.58287 0.58301 Alpha virt. eigenvalues -- 0.58623 0.59363 0.60078 0.60107 0.60258 Alpha virt. eigenvalues -- 0.60983 0.61522 0.62959 0.63498 0.63590 Alpha virt. eigenvalues -- 0.63600 0.64175 0.64384 0.64566 0.65011 Alpha virt. eigenvalues -- 0.65584 0.66169 0.67782 0.68381 0.69306 Alpha virt. eigenvalues -- 0.70000 0.70244 0.73103 0.73905 0.77140 Alpha virt. eigenvalues -- 0.77230 0.77926 0.79226 0.80200 0.81248 Alpha virt. eigenvalues -- 0.81517 0.81783 0.82566 0.82652 0.82965 Alpha virt. eigenvalues -- 0.83622 0.83758 0.84227 0.85164 0.85377 Alpha virt. eigenvalues -- 0.86454 0.86472 0.86600 0.88489 0.90033 Alpha virt. eigenvalues -- 0.91245 0.91548 0.92210 0.92779 0.93408 Alpha virt. eigenvalues -- 0.94232 0.95125 0.95807 0.96756 0.97007 Alpha virt. eigenvalues -- 0.99555 0.99726 0.99919 1.01504 1.02564 Alpha virt. eigenvalues -- 1.03010 1.06717 1.08849 1.10942 1.12849 Alpha virt. eigenvalues -- 1.13498 1.14309 1.14845 1.17949 1.20851 Alpha virt. eigenvalues -- 1.21824 1.22403 1.22754 1.23209 1.23241 Alpha virt. eigenvalues -- 1.23913 1.24483 1.24761 1.25293 1.29474 Alpha virt. eigenvalues -- 1.29986 1.33408 1.33726 1.34136 1.34242 Alpha virt. eigenvalues -- 1.34519 1.34931 1.35240 1.35787 1.36252 Alpha virt. eigenvalues -- 1.36707 1.37151 1.37913 1.37984 1.38213 Alpha virt. eigenvalues -- 1.38480 1.40476 1.42887 1.43390 1.44097 Alpha virt. eigenvalues -- 1.46930 1.47323 1.48605 1.48835 1.50191 Alpha virt. eigenvalues -- 1.51831 1.51947 1.52357 1.61222 1.62416 Alpha virt. eigenvalues -- 1.63542 1.64606 1.65731 1.68922 1.71553 Alpha virt. eigenvalues -- 1.72200 1.72313 1.75053 1.76337 1.78539 Alpha virt. eigenvalues -- 1.79573 1.80177 1.82028 1.82191 1.82477 Alpha virt. eigenvalues -- 1.82775 1.83506 1.84466 1.85091 1.85164 Alpha virt. eigenvalues -- 1.87139 1.88323 1.90381 1.91220 1.91419 Alpha virt. eigenvalues -- 1.92884 1.93268 1.93767 1.94055 1.94254 Alpha virt. eigenvalues -- 1.95005 1.95830 1.96073 1.96492 2.01714 Alpha virt. eigenvalues -- 2.03269 2.04476 2.05602 2.09172 2.10164 Alpha virt. eigenvalues -- 2.10648 2.10853 2.11722 2.13067 2.13864 Alpha virt. eigenvalues -- 2.14924 2.15418 2.16351 2.16491 2.16510 Alpha virt. eigenvalues -- 2.16699 2.20131 2.21228 2.21877 2.22312 Alpha virt. eigenvalues -- 2.25173 2.25449 2.26324 2.27428 2.27971 Alpha virt. eigenvalues -- 2.29007 2.31019 2.31537 2.35054 2.36865 Alpha virt. eigenvalues -- 2.37004 2.38044 2.39383 2.40242 2.40599 Alpha virt. eigenvalues -- 2.40770 2.42304 2.42632 2.43245 2.44605 Alpha virt. eigenvalues -- 2.45048 2.45369 2.47081 2.49345 2.50049 Alpha virt. eigenvalues -- 2.50299 2.51078 2.52619 2.52926 2.53259 Alpha virt. eigenvalues -- 2.53259 2.54151 2.56955 2.57021 2.58431 Alpha virt. eigenvalues -- 2.61070 2.61648 2.61807 2.61950 2.63743 Alpha virt. eigenvalues -- 2.63978 2.64384 2.66066 2.67581 2.69939 Alpha virt. eigenvalues -- 2.74412 2.74737 2.74856 2.75311 2.76138 Alpha virt. eigenvalues -- 2.76349 2.76508 2.76753 2.77838 2.79076 Alpha virt. eigenvalues -- 2.79437 2.81061 2.82427 2.82808 2.85198 Alpha virt. eigenvalues -- 2.85284 2.88617 2.91222 2.91801 2.92083 Alpha virt. eigenvalues -- 2.94591 2.97894 3.02105 3.02661 3.05701 Alpha virt. eigenvalues -- 3.07460 3.09762 3.12078 3.12819 3.14247 Alpha virt. eigenvalues -- 3.16655 3.18314 3.24517 3.27751 3.30160 Alpha virt. eigenvalues -- 3.30852 3.31288 3.34990 3.36156 3.37289 Alpha virt. eigenvalues -- 3.53400 3.55767 3.58518 3.64372 3.73411 Alpha virt. eigenvalues -- 3.73884 3.74290 3.75317 3.76625 3.77995 Alpha virt. eigenvalues -- 4.09526 4.11705 4.13951 4.16687 4.16782 Alpha virt. eigenvalues -- 4.19275 4.21363 4.23690 4.26064 4.29855 Alpha virt. eigenvalues -- 4.33176 4.40487 4.41176 4.46921 4.50836 Alpha virt. eigenvalues -- 4.51399 4.53994 4.57647 4.69334 4.72399 Alpha virt. eigenvalues -- 4.80739 4.83229 4.83645 4.85778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193910 0.443832 0.447919 0.375288 -0.064932 -0.060502 2 C 0.443832 4.608414 -0.023063 -0.035865 0.356069 0.477590 3 C 0.447919 -0.023063 4.600960 -0.029963 -0.012096 0.004226 4 H 0.375288 -0.035865 -0.029963 0.554521 0.003929 -0.005134 5 N -0.064932 0.356069 -0.012096 0.003929 6.996043 -0.078031 6 C -0.060502 0.477590 0.004226 -0.005134 -0.078031 4.986750 7 C -0.065186 0.007227 0.427799 -0.006274 0.000018 -0.000180 8 N -0.081424 -0.002386 0.449436 0.003505 -0.011929 0.000253 9 C 0.009269 -0.048136 -0.000339 0.000091 -0.078008 0.525018 10 C 0.002310 -0.077849 0.000300 -0.000079 0.356097 -0.048130 11 C 0.009814 -0.000192 -0.068305 0.000042 -0.000032 0.000005 12 C 0.004348 -0.000045 -0.064560 -0.000006 0.000279 -0.000002 13 H -0.008921 -0.017548 -0.000481 -0.000032 0.303363 0.004828 14 H -0.003144 -0.035400 0.000053 0.002545 0.004786 0.381234 15 H -0.002026 -0.000047 -0.033347 0.002895 0.000001 -0.000001 16 C -0.000515 0.002311 0.000013 0.000004 -0.064928 0.009265 17 C -0.000632 -0.000012 0.004349 0.000007 0.000025 0.000000 18 H 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0.000000 0.000000 0.000000 35 C 0.000000 0.000000 0.000000 0.000000 0.000025 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 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 7 8 9 10 11 12 1 C -0.065186 -0.081424 0.009269 0.002310 0.009814 0.004348 2 C 0.007227 -0.002386 -0.048136 -0.077849 -0.000192 -0.000045 3 C 0.427799 0.449436 -0.000339 0.000300 -0.068305 -0.064560 4 H -0.006274 0.003505 0.000091 -0.000079 0.000042 -0.000006 5 N 0.000018 -0.011929 -0.078008 0.356097 -0.000032 0.000279 6 C -0.000180 0.000253 0.525018 -0.048130 0.000005 -0.000002 7 C 5.042636 -0.089237 0.000002 0.000008 0.557749 -0.068301 8 N -0.089237 7.086935 -0.000060 0.000550 -0.089244 0.449470 9 C 0.000002 -0.000060 4.986761 0.477600 0.000000 0.000000 10 C 0.000008 0.000550 0.477600 4.608397 0.000000 -0.000005 11 C 0.557749 -0.089244 0.000000 0.000000 5.042597 0.427808 12 C -0.068301 0.449470 0.000000 -0.000005 0.427808 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0.427724 5.042561 0.007226 30 C -0.000193 0.356051 -0.048117 -0.023046 0.007226 4.608309 31 C 0.000005 -0.078030 0.525105 0.004225 -0.000180 0.477593 32 H 0.000143 0.303369 0.004833 -0.000481 0.000288 -0.017560 33 H 0.367485 0.000000 0.000000 0.004149 -0.030869 0.000001 34 H 0.000000 0.004789 0.381234 0.000003 0.000000 0.003401 35 C 0.009818 -0.064940 0.009262 0.448007 -0.065201 0.443760 36 H -0.030865 0.000001 0.000000 -0.033345 0.367487 -0.000047 37 H 0.000000 0.004790 -0.030789 0.000053 0.000003 -0.035406 38 H 0.000042 0.003927 0.000091 -0.029972 -0.006275 -0.035855 31 32 33 34 35 36 1 C 0.000000 -0.000210 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000136 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 -0.000233 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 -0.001221 0.000001 0.000000 0.000025 0.000000 6 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000143 0.000000 0.000000 0.000000 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0.028876 0.004825 0.000000 -0.081443 0.004825 25 C 0.000005 0.000143 0.367485 0.000000 0.009818 -0.030865 26 N -0.078030 0.303369 0.000000 0.004789 -0.064940 0.000001 27 C 0.525105 0.004833 0.000000 0.381234 0.009262 0.000000 28 C 0.004225 -0.000481 0.004149 0.000003 0.448007 -0.033345 29 C -0.000180 0.000288 -0.030869 0.000000 -0.065201 0.367487 30 C 0.477593 -0.017560 0.000001 0.003401 0.443760 -0.000047 31 C 4.986776 0.004833 0.000000 -0.030787 -0.060500 -0.000001 32 H 0.004833 0.328257 -0.000001 -0.000060 -0.008925 -0.000005 33 H 0.000000 -0.000001 0.560328 0.000000 -0.000104 -0.001073 34 H -0.030787 -0.000060 0.000000 0.538549 -0.000110 0.000000 35 C -0.060500 -0.008925 -0.000104 -0.000110 5.193997 -0.002026 36 H -0.000001 -0.000005 -0.001073 0.000000 -0.002026 0.560321 37 H 0.381236 -0.000060 0.000000 -0.001984 -0.003143 0.000000 38 H -0.005130 -0.000032 -0.000008 -0.000006 0.375285 0.002896 37 38 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 N 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000003 0.000000 13 H 0.000000 -0.000001 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000007 17 C -0.000110 0.000004 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 C 0.000000 -0.000006 21 C 0.003402 -0.000079 22 H 0.000000 0.000000 23 H -0.000006 0.000000 24 N 0.000002 0.003507 25 C 0.000000 0.000042 26 N 0.004790 0.003927 27 C -0.030789 0.000091 28 C 0.000053 -0.029972 29 C 0.000003 -0.006275 30 C -0.035406 -0.035855 31 C 0.381236 -0.005130 32 H -0.000060 -0.000032 33 H 0.000000 -0.000008 34 H -0.001984 -0.000006 35 C -0.003143 0.375285 36 H 0.000000 0.002896 37 H 0.538561 0.002544 38 H 0.002544 0.554525 Mulliken atomic charges: 1 1 C -0.199067 2 C 0.340806 3 C 0.293012 4 H 0.134540 5 N -0.694361 6 C -0.166107 7 C -0.152948 8 N -0.690586 9 C -0.166175 10 C 0.340842 11 C -0.152888 12 C 0.292987 13 H 0.347107 14 H 0.140943 15 H 0.127767 16 C -0.199124 17 C -0.199077 18 H 0.140933 19 H 0.127777 20 C 0.293046 21 C 0.340893 22 H 0.134535 23 H 0.134544 24 N -0.690649 25 C -0.152907 26 N -0.694506 27 C -0.166162 28 C 0.293050 29 C -0.152839 30 C 0.340947 31 C -0.166225 32 H 0.347072 33 H 0.127789 34 H 0.140915 35 C -0.199124 36 H 0.127798 37 H 0.140904 38 H 0.134538 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064527 2 C 0.340806 3 C 0.293012 5 N -0.347254 6 C -0.025164 7 C -0.025182 8 N -0.690586 9 C -0.025242 10 C 0.340842 11 C -0.025111 12 C 0.292987 16 C -0.064589 17 C -0.064532 20 C 0.293046 21 C 0.340893 24 N -0.690649 25 C -0.025118 26 N -0.347434 27 C -0.025247 28 C 0.293050 29 C -0.025041 30 C 0.340947 31 C -0.025321 35 C -0.064586 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 7576.8449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 0.0013 Z= 0.0000 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.7798 YY= -115.1712 ZZ= -144.5803 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.7306 YY= 6.3393 ZZ= -23.0699 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0259 YYY= 0.0453 ZZZ= 0.0000 XYY= -0.0014 XXY= -0.0140 XXZ= 0.0000 XZZ= -0.0011 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4468.9032 YYYY= -4614.9346 ZZZZ= -146.0977 XXXY= 0.0240 XXXZ= 0.0000 YYYX= 0.0255 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1451.3822 XXZZ= -979.1566 YYZZ= -970.4635 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0084 N-N= 1.858957597770D+03 E-N=-6.012711643573D+03 KE= 9.798675913017D+02 Symmetry A' KE= 9.487899617900D+02 Symmetry A" KE= 3.107762951174D+01 Leave Link 601 at Sat May 10 09:13:57 2014, MaxMem= 67108864 cpu: 3.1 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C20H14N4\LMC\10-May-2014\0\ \#PBE1PBE TD(NStates=40) 6-31G** geom=allcheck guess=read\\Porphirine\ \0,1\C,0,0.0192366405,0.,0.0538362833\C,0,0.0330939989,0.,1.4448082837 \C,0,1.1282402858,0.,-0.7927405679\H,0,-0.9595800372,0.,-0.41189416\N, 0,1.156570469,0.,2.2272855951\C,0,-1.0860580307,0.,2.3331207202\C,0,1. 0187793343,0.,-2.2408227695\N,0,2.4348865157,0.,-0.3885756025\C,0,-0.6 064495208,0.,3.6172936328\C,0,0.8210373598,0.,3.5545102566\C,0,2.28981 91851,0.,-2.7156360293\C,0,3.15648826,0.,-1.5504900259\H,0,2.10796442, 0.,1.8720432277\H,0,-2.1163406592,0.,2.014687955\H,0,0.0945458154,0.,- 2.7985660395\C,0,1.7225298269,0.,4.6141563842\C,0,4.5489827005,0.,-1.6 38085348\H,0,-1.1757446533,0.,4.5331402775\H,0,2.6221395852,0.,-3.7427 181107\C,0,3.1148610664,0.,4.5263056271\C,0,5.4503612206,0.,-0.5785880 743\H,0,1.2887350266,0.,5.6075409558\H,0,4.9828411965,0.,-2.6314831718 \N,0,3.8366642504,0.,3.3644733958\C,0,3.9815650771,0.,5.6917324903\N,0 ,5.115038842,0.,0.7489153868\C,0,6.8777256465,0.,-0.6411488014\C,0,5.1 432825387,0.,3.7689396946\C,0,5.2525882723,0.,5.2171187309\C,0,6.23839 83924,0.,1.5314494878\C,0,7.3573304903,0.,0.6429755503\H,0,4.163685774 4,0.,1.1042850616\H,0,3.6492492039,0.,6.7187886977\H,0,7.4472840133,0. ,-1.5568261428\C,0,6.2522292191,0.,2.9225327675\H,0,6.1768162619,0.,5. 7749070142\H,0,8.3876914589,0.,0.9611067664\H,0,7.2310304705,0.,3.3883 902037\\Version=EM64L-G09RevA.01\State=1-A'\HF=-988.4443928\RMSD=2.671 e-09\PG=CS [SG(C20H14N4)]\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 8 hours 3 minutes 54.8 seconds. File lengths (MBytes): RWF= 1570 Int= 0 D2E= 0 Chk= 345 Scr= 1 Normal termination of Gaussian 09 at Sat May 10 09:14:01 2014.