Entering Gaussian System, Link 0=g09 Input=012-18anuleno-p.com Output=012-18anuleno-p.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-6742.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= 6743. 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 1-May-2014 ****************************************** Default route: MaxDisk=10GB ------------------------------- #PBE1PBE TD(NStates=20) 6-31G** ------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-13/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=2,108=20/1; 9/41=20,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Thu May 1 08:12:31 2014, MaxMem= 0 cpu: 0.2 (Enter /usr/local/g09/l101.exe) ------------------------------------------------------ TD-PBE0[6-31G(d,p)]|MP2[4-31G(d,p)] [18] anuleno plano ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0. 0. 0. C 1 1.40664 H 1 1.08594 2 117.77282 C 1 1.39132 2 124.0403 3 180. 0 H 2 1.08594 1 117.77156 3 0. 0 C 2 1.39133 1 124.04223 3 180. 0 C 4 1.39133 1 128.08308 2 180. 0 H 4 1.08216 1 115.9588 2 0. 0 C 6 1.39133 2 128.0817 1 180. 0 C 7 1.40665 4 124.04011 1 180. 0 H 6 1.08216 2 115.95917 1 0. 0 H 7 1.08594 4 118.19058 1 0. 0 C 9 1.40665 6 124.04206 2 180. 0 C 10 1.39133 7 124.04213 4 0. 0 H 9 1.08594 6 118.18969 2 0. 0 H 10 1.08594 7 117.76821 4 180. 0 C 13 1.39133 9 124.04006 6 0. 0 C 14 1.39133 10 128.08168 7 180. 0 H 13 1.08594 9 117.76935 6 180. 0 H 14 1.08216 10 115.95911 7 0. 0 C 17 1.39132 13 128.08304 9 180. 0 C 18 1.40664 14 124.04228 10 180. 0 H 17 1.08216 13 115.958 9 0. 0 H 18 1.08594 14 118.18614 10 0. 0 C 21 1.40664 17 124.04039 13 180. 0 C 22 1.39132 18 124.04034 14 0. 0 H 21 1.08594 17 118.18673 13 0. 0 H 22 1.08594 18 117.77286 14 180. 0 C 25 1.39133 21 124.04232 17 0. 0 C 26 1.39133 22 128.08306 18 180. 0 H 25 1.08594 21 117.77162 17 180. 0 H 26 1.08216 22 115.95893 18 0. 0 C 29 1.39133 25 128.08166 21 180. 0 H 29 1.08215 25 115.95933 21 0. 0 H 30 1.08594 26 118.19063 22 0. 0 H 33 1.08594 29 118.1897 25 0. 0 NAtoms= 36 NQM= 36 NQMF= 0 NMic= 0 NMicF= 0 NTot= 36. 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 1 12 1 12 12 1 12 12 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 1 0 1 0 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 12 1 1 12 12 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 0 0 1 1 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 1 1 12 12 1 1 12 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 1 1 0 0 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 Atom 31 32 33 34 35 36 IAtWgt= 1 1 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Thu May 1 08:12:32 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.406640 3 1 0 0.960846 0.000000 -0.506014 4 6 0 -1.152912 0.000000 -0.778830 5 1 0 0.960858 0.000000 1.912633 6 6 0 -1.152888 0.000000 2.185510 7 6 0 -1.251003 0.000000 -2.166695 8 1 0 -2.090079 0.000000 -0.237736 9 6 0 -1.250898 0.000000 3.573382 10 6 0 -2.469229 0.000000 -2.869962 11 1 0 -2.090076 0.000000 1.644455 12 1 0 -0.332423 0.000000 -2.745902 13 6 0 -2.469059 0.000000 4.276761 14 6 0 -3.720167 0.000000 -2.260905 15 1 0 -0.332275 0.000000 4.152523 16 1 0 -2.426990 0.000000 -3.955083 17 6 0 -3.720029 0.000000 3.667775 18 6 0 -4.971131 0.000000 -2.869900 19 1 0 -2.426743 0.000000 5.361879 20 1 0 -3.720140 0.000000 -1.178749 21 6 0 -4.970973 0.000000 4.276810 22 6 0 -6.189318 0.000000 -2.166581 23 1 0 -3.720042 0.000000 2.585619 24 1 0 -5.013355 0.000000 -3.955024 25 6 0 -6.189159 0.000000 3.573490 26 6 0 -6.287350 0.000000 -0.778715 27 1 0 -5.013173 0.000000 5.361933 28 1 0 -7.107961 0.000000 -2.745691 29 6 0 -6.287238 0.000000 2.185625 30 6 0 -7.440234 0.000000 0.000164 31 1 0 -7.107791 0.000000 4.152619 32 1 0 -5.350169 0.000000 -0.237648 33 6 0 -7.440167 0.000000 1.406812 34 1 0 -5.350080 0.000000 1.644520 35 1 0 -8.401131 0.000000 -0.505746 36 1 0 -8.401028 0.000000 1.912794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406640 0.000000 3 H 1.085944 2.140437 0.000000 4 C 1.391324 2.470928 2.131291 0.000000 5 H 2.140424 1.085945 2.418647 3.422279 0.000000 6 C 2.470952 1.391326 3.422305 2.964339 2.131286 7 C 2.501914 3.785991 2.765887 1.391327 4.640392 8 H 2.103557 2.659399 3.062697 1.082157 3.732600 9 C 3.786001 2.501903 4.640397 4.353315 2.765854 10 C 3.785997 4.938260 4.165772 2.470935 5.885466 11 H 2.659445 2.103562 3.732645 2.598188 3.062697 12 H 2.765951 4.165827 2.586435 2.131332 4.834721 13 C 4.938314 3.786007 5.885507 5.224102 4.165745 14 C 4.353312 5.224033 4.999151 2.964345 6.271396 15 H 4.165796 2.765914 4.834680 4.999168 2.586368 16 H 4.640362 5.885436 4.834616 3.422259 6.775515 17 C 5.224097 4.353315 6.271451 5.134431 4.999122 18 C 5.740076 6.557510 6.385633 4.353317 7.619784 19 H 5.885475 4.640366 6.775538 6.271438 4.834576 20 H 3.902421 4.530306 4.729080 2.598190 5.609668 21 C 6.557566 5.740073 7.619834 6.335382 6.385604 22 C 6.557570 7.146717 7.340458 5.224101 8.231950 23 H 4.530357 3.902397 5.609715 4.231981 4.729030 24 H 6.385605 7.340379 6.898315 4.999123 8.373806 25 C 7.146713 6.557509 8.231944 6.656310 7.340380 26 C 6.335390 6.656316 7.253324 5.134438 7.731744 27 H 7.340452 6.385628 8.373870 7.253315 6.898312 28 H 7.619838 8.231948 8.373876 6.271455 9.316964 29 C 6.656299 6.335312 7.731729 5.928683 7.253234 30 C 7.440234 7.572004 8.416314 6.335396 8.616024 31 H 8.231946 7.619783 9.316961 7.731738 8.373806 32 H 5.355445 5.597142 6.316718 4.232002 6.667291 33 C 7.572002 7.440167 8.616027 6.656320 8.416239 34 H 5.597124 5.355365 6.667276 4.846528 6.316630 35 H 8.416341 8.616045 9.361977 7.253362 9.669302 36 H 8.616035 8.416262 9.669298 7.731754 9.361886 6 7 8 9 10 6 C 0.000000 7 C 4.353310 0.000000 8 H 2.598163 2.103552 0.000000 9 C 1.391329 5.740077 3.902416 0.000000 10 C 5.224035 1.406648 2.659392 6.557516 0.000000 11 H 1.082156 3.902422 1.882191 2.103564 4.530310 12 H 4.999198 1.085942 3.062720 6.385683 2.140404 13 C 2.470960 6.557575 4.530377 1.406648 7.146723 14 C 5.134347 2.470960 2.598152 6.335313 1.391329 15 H 2.131325 6.385654 4.729086 1.085943 7.340427 16 H 6.271381 2.140392 3.732583 7.619776 1.085943 17 C 2.964342 6.335387 4.231992 2.470935 6.656313 18 C 6.335310 3.786008 3.902403 7.440163 2.501903 19 H 3.422284 7.619828 5.609726 2.140404 8.231950 20 H 4.231904 2.659450 1.882180 5.355362 2.103564 21 C 4.353310 7.440223 5.355434 3.785996 7.571992 22 C 6.656299 4.938315 4.530364 7.571999 3.786002 23 H 2.598147 5.355430 3.260079 2.659388 5.597133 24 H 7.253231 4.165743 4.729035 8.416233 2.765853 25 C 5.224032 7.571994 5.597133 4.938260 7.440157 26 C 5.928687 5.224106 4.231990 6.656320 4.353317 27 H 4.999147 8.416303 6.316706 4.165769 8.616017 28 H 7.731730 5.885508 5.609722 8.616025 4.640397 29 C 5.134350 6.656301 4.846526 5.224039 6.335310 30 C 6.656309 6.557580 5.355441 7.146731 5.740080 31 H 6.271395 8.616014 6.667282 5.885466 8.416228 32 H 4.846531 4.530385 3.260090 5.597140 3.902421 33 C 6.335318 7.146727 5.597140 6.557521 6.557516 34 H 4.231913 5.597123 3.764371 4.530320 5.355357 35 H 7.731746 7.340510 6.316740 8.231958 6.385686 36 H 7.253269 8.231956 6.667298 7.340430 7.619777 11 12 13 14 15 11 H 0.000000 12 H 4.729120 0.000000 13 C 2.659449 7.340505 0.000000 14 C 4.231906 3.422284 6.656301 0.000000 15 H 3.062723 6.898425 2.140393 7.253266 0.000000 16 H 5.609664 2.418539 8.231952 2.131325 8.373835 17 C 2.598187 7.253353 1.391327 5.928679 3.422259 18 C 5.355360 4.640365 7.571997 1.391326 8.416259 19 H 3.732638 8.373905 1.085942 7.731738 2.418540 20 H 3.259998 3.732639 5.597123 1.082156 6.316651 21 C 3.902417 8.416331 2.501913 6.656292 4.640362 22 C 5.597122 5.885476 7.440228 2.470952 8.616033 23 H 1.882174 6.316730 2.103549 4.846523 3.732580 24 H 6.316623 4.834573 8.616016 2.131285 9.361882 25 C 4.530304 8.616035 3.785991 6.335304 5.885436 26 C 4.846531 6.271442 6.335392 2.964341 7.731755 27 H 4.729075 9.361967 2.765884 7.731722 4.834613 28 H 6.667275 6.775538 8.416309 3.422305 9.669296 29 C 4.231907 7.731738 4.353314 5.134343 6.271385 30 C 5.597132 7.619833 6.557580 4.353313 8.231959 31 H 5.609666 9.669292 4.640393 7.253226 6.775516 32 H 3.764375 5.609734 5.355435 2.598168 6.667298 33 C 5.355367 8.231953 5.740081 5.224036 7.619781 34 H 3.260004 6.667285 3.902431 4.231898 5.609674 35 H 6.667293 8.373909 7.619833 4.999201 9.316969 36 H 6.316655 9.316965 6.385656 6.271382 8.373838 16 17 18 19 20 16 H 0.000000 17 C 7.731747 0.000000 18 C 2.765913 6.656309 0.000000 19 H 9.316961 2.131332 8.616037 0.000000 20 H 3.062722 4.846523 2.103562 6.667284 0.000000 21 C 8.616026 1.391324 7.146710 2.765950 5.597115 22 C 4.165795 6.335384 1.406640 8.416334 2.659446 23 H 6.667290 1.082156 5.597134 3.062718 3.764367 24 H 2.586365 7.731737 1.085945 9.669293 3.062697 25 C 8.416253 2.470929 6.557504 4.165826 5.355354 26 C 4.999169 5.134434 2.470928 7.253356 2.598191 27 H 9.669288 2.131289 8.231941 2.586431 6.667267 28 H 4.834679 7.253318 2.140437 9.361971 3.732646 29 C 7.253261 2.964343 5.224028 4.999201 4.231903 30 C 6.385655 5.224106 3.785992 7.340509 3.902427 31 H 9.361876 3.422280 7.340374 4.834721 6.316618 32 H 4.729090 4.231984 2.659402 6.316733 1.882197 33 C 7.340426 4.353318 4.938259 6.385686 4.530312 34 H 6.316645 2.598196 4.530297 4.729128 3.259993 35 H 6.898426 6.271443 4.165828 8.373908 4.729124 36 H 8.373835 4.999171 5.885436 6.898425 5.609666 21 22 23 24 25 21 C 0.000000 22 C 6.557564 0.000000 23 H 2.103557 5.355439 0.000000 24 H 8.231942 2.140424 6.667283 0.000000 25 C 1.406640 5.740071 2.659403 7.619779 0.000000 26 C 5.224096 1.391324 4.231999 3.422280 4.353312 27 H 1.085944 7.619832 3.062697 9.316957 2.140437 28 H 7.340452 1.085944 6.316713 2.418648 6.385628 29 C 2.470953 4.353307 2.598171 6.271391 1.391326 30 C 4.938314 2.501915 4.530387 4.640393 3.786006 31 H 2.140424 6.385600 3.732604 8.373800 1.085945 32 H 4.530355 2.103557 3.260085 3.732603 3.902393 33 C 3.786002 3.785995 3.902425 5.885465 2.501902 34 H 2.659449 3.902411 1.882203 5.609659 2.103563 35 H 5.885476 2.765952 5.609736 4.834723 4.640365 36 H 4.165795 4.640363 4.729094 6.775516 2.765913 26 27 28 29 30 26 C 0.000000 27 H 6.271450 0.000000 28 H 2.131290 8.373871 0.000000 29 C 2.964340 3.422306 4.999146 0.000000 30 C 1.391328 5.885507 2.765886 2.470959 0.000000 31 H 4.999118 2.418649 6.898310 2.131285 4.165741 32 H 1.082156 5.609713 3.062697 2.598143 2.103550 33 C 2.470934 4.640397 4.165770 1.391329 1.406647 34 H 2.598181 3.732649 4.729070 1.082155 2.659446 35 H 2.131334 6.775539 2.586434 3.422283 1.085942 36 H 3.422259 4.834679 4.834615 2.131325 2.140392 31 32 33 34 35 31 H 0.000000 32 H 4.729025 0.000000 33 C 2.765851 2.659387 0.000000 34 H 3.062696 1.882169 2.103562 0.000000 35 H 4.834573 3.062719 2.140404 3.732635 0.000000 36 H 2.586364 3.732579 1.085943 3.062721 2.418540 36 36 H 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C18H18 Framework group CS[SG(C18H18)] Deg. of freedom 69 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 -3.720113 0.703327 0.000000 2 6 0 -3.720082 -0.703313 0.000000 3 1 0 -4.680970 1.209319 0.000000 4 6 0 -2.567218 1.482182 0.000000 5 1 0 -4.680928 -1.209328 0.000000 6 6 0 -2.567176 -1.482157 0.000000 7 6 0 -2.469159 2.870049 0.000000 8 1 0 -1.630039 0.941110 0.000000 9 6 0 -2.469135 -2.870027 0.000000 10 6 0 -1.250949 3.573344 0.000000 11 1 0 -1.630001 -0.941081 0.000000 12 1 0 -3.387751 3.449236 0.000000 13 6 0 -1.250958 -3.573379 0.000000 14 6 0 0.000003 2.964315 0.000000 15 1 0 -3.387745 -3.449189 0.000000 16 1 0 -1.293212 4.658464 0.000000 17 6 0 -0.000002 -2.964365 0.000000 18 6 0 1.250954 3.573338 0.000000 19 1 0 -1.293250 -4.658497 0.000000 20 1 0 0.000000 1.882159 0.000000 21 6 0 1.250955 -3.573371 0.000000 22 6 0 2.469156 2.870047 0.000000 23 1 0 -0.000014 -1.882209 0.000000 24 1 0 1.293154 4.658463 0.000000 25 6 0 2.469125 -2.870024 0.000000 26 6 0 2.567220 1.482183 0.000000 27 1 0 1.293180 -4.658494 0.000000 28 1 0 3.387787 3.449177 0.000000 29 6 0 2.567174 -1.482157 0.000000 30 6 0 3.720120 0.703329 0.000000 31 1 0 3.387771 -3.449133 0.000000 32 1 0 1.630051 0.941095 0.000000 33 6 0 3.720086 -0.703318 0.000000 34 1 0 1.630003 -0.941074 0.000000 35 1 0 4.681007 1.209261 0.000000 36 1 0 4.680958 -1.209279 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3368237 0.3368229 0.1684117 Leave Link 202 at Thu May 1 08:12:32 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 270 symmetry adapted basis functions of A' symmetry. There are 90 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. 360 basis functions, 630 primitive gaussians, 360 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1106.3741533973 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= 36 NActive= 36 NUniq= 36 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 1 08:12:32 2014, MaxMem= 67108864 cpu: 0.3 (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= 360 RedAO= T NBF= 270 90 NBsUse= 360 1.00D-06 NBFU= 270 90 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 2280 NPtTot= 290100 NUsed= 306541 NTot= 306573 NSgBfM= 354 354 354 354 354 NAtAll= 36 36. Leave Link 302 at Thu May 1 08:12:34 2014, MaxMem= 67108864 cpu: 2.8 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Thu May 1 08:12:35 2014, MaxMem= 67108864 cpu: 0.5 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 1 08:12:35 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l401.exe) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -696.170890320830 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") 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') The electronic state of the initial guess is 1-A'. Leave Link 401 at Thu May 1 08:12:40 2014, MaxMem= 67108864 cpu: 6.3 (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. 306204 words used for storage of precomputed grid. IEnd= 718154 IEndB= 718154 NGot= 67108864 MDV= 66537311 LenX= 66537311 LenY= 66407270 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 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= -695.416863694617 DIIS: error= 4.49D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -695.416863694617 IErMin= 1 ErrMin= 4.49D-02 ErrMax= 4.49D-02 EMaxC= 1.00D-01 BMatC= 3.43D-01 BMatP= 3.43D-01 IDIUse=3 WtCom= 5.51D-01 WtEn= 4.49D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.111 Goal= None Shift= 0.000 GapD= 0.111 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.46D-03 MaxDP=9.46D-02 OVMax= 1.52D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.19D-03 CP: 9.75D-01 E= -695.623439857398 Delta-E= -0.206576162781 Rises=F Damp=T DIIS: error= 1.02D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -695.623439857398 IErMin= 2 ErrMin= 1.02D-02 ErrMax= 1.02D-02 EMaxC= 1.00D-01 BMatC= 1.93D-02 BMatP= 3.43D-01 IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01 Coeff-Com: -0.118D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.07D-04 MaxDP=1.16D-02 DE=-2.07D-01 OVMax= 7.03D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.89D-04 CP: 9.68D-01 1.06D+00 E= -695.808581763839 Delta-E= -0.185141906441 Rises=F Damp=F DIIS: error= 3.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -695.808581763839 IErMin= 3 ErrMin= 3.19D-03 ErrMax= 3.19D-03 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 1.93D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.19D-02 Coeff-Com: -0.443D-01 0.212D+00 0.832D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.429D-01 0.206D+00 0.837D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.72D-04 MaxDP=7.23D-03 DE=-1.85D-01 OVMax= 1.74D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.69D-04 CP: 9.67D-01 1.09D+00 8.30D-01 E= -695.808942123225 Delta-E= -0.000360359386 Rises=F Damp=F DIIS: error= 3.04D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -695.808942123225 IErMin= 4 ErrMin= 3.04D-03 ErrMax= 3.04D-03 EMaxC= 1.00D-01 BMatC= 1.58D-03 BMatP= 1.89D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 Coeff-Com: -0.165D-01 0.488D-01 0.492D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.454D+00 0.546D+00 Coeff: -0.160D-01 0.473D-01 0.491D+00 0.478D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=3.82D-03 DE=-3.60D-04 OVMax= 9.22D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.52D-05 CP: 9.67D-01 1.09D+00 8.97D-01 5.45D-01 E= -695.810556848079 Delta-E= -0.001614724853 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -695.810556848079 IErMin= 5 ErrMin= 2.11D-04 ErrMax= 2.11D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.58D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.323D-02 0.744D-02 0.126D+00 0.154D+00 0.715D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.323D-02 0.742D-02 0.126D+00 0.154D+00 0.716D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.90D-04 DE=-1.61D-03 OVMax= 5.11D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 5.32D-06 CP: 9.67D-01 1.09D+00 9.03D-01 5.39D-01 8.39D-01 E= -695.810566489554 Delta-E= -0.000009641476 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -695.810566489554 IErMin= 6 ErrMin= 4.32D-05 ErrMax= 4.32D-05 EMaxC= 1.00D-01 BMatC= 3.84D-07 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-03 0.683D-03 0.244D-01 0.354D-01 0.239D+00 0.701D+00 Coeff: -0.451D-03 0.683D-03 0.244D-01 0.354D-01 0.239D+00 0.701D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=1.11D-04 DE=-9.64D-06 OVMax= 1.56D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -695.810512020438 Delta-E= 0.000054469116 Rises=F Damp=F DIIS: error= 8.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -695.810512020438 IErMin= 1 ErrMin= 8.43D-05 ErrMax= 8.43D-05 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 4.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=1.11D-04 DE= 5.45D-05 OVMax= 1.42D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 E= -695.810512387547 Delta-E= -0.000000367109 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -695.810512387547 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 4.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-01 0.939D+00 Coeff: 0.611D-01 0.939D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=4.51D-05 DE=-3.67D-07 OVMax= 1.75D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.02D+00 E= -695.810512311063 Delta-E= 0.000000076484 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -695.810512387547 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 8.27D-08 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-02 0.659D+00 0.350D+00 Coeff: -0.935D-02 0.659D+00 0.350D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=9.67D-07 MaxDP=3.01D-05 DE= 7.65D-08 OVMax= 1.22D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 1.02D+00 3.76D-01 E= -695.810512417587 Delta-E= -0.000000106523 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -695.810512417587 IErMin= 4 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 5.12D-10 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-02 0.264D+00 0.157D+00 0.586D+00 Coeff: -0.641D-02 0.264D+00 0.157D+00 0.586D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=3.72D-06 DE=-1.07D-07 OVMax= 7.68D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.86D-08 CP: 1.00D+00 1.02D+00 3.88D-01 7.92D-01 E= -695.810512418147 Delta-E= -0.000000000561 Rises=F Damp=F DIIS: error= 5.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -695.810512418147 IErMin= 5 ErrMin= 5.56D-07 ErrMax= 5.56D-07 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 5.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.694D-01 0.456D-01 0.282D+00 0.606D+00 Coeff: -0.212D-02 0.694D-01 0.456D-01 0.282D+00 0.606D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=1.41D-06 DE=-5.61D-10 OVMax= 2.85D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.02D+00 3.88D-01 8.34D-01 8.11D-01 E= -695.810512418194 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -695.810512418194 IErMin= 6 ErrMin= 1.76D-07 ErrMax= 1.76D-07 EMaxC= 1.00D-01 BMatC= 7.04D-12 BMatP= 5.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03-0.286D-02 0.144D-02 0.651D-01 0.311D+00 0.625D+00 Coeff: -0.173D-03-0.286D-02 0.144D-02 0.651D-01 0.311D+00 0.625D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=4.55D-07 DE=-4.71D-11 OVMax= 1.74D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.56D-09 CP: 1.00D+00 1.02D+00 3.89D-01 8.44D-01 8.42D-01 CP: 7.09D-01 E= -695.810512418185 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -695.810512418194 IErMin= 7 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 9.81D-13 BMatP= 7.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-04-0.595D-02-0.176D-02 0.221D-01 0.149D+00 0.367D+00 Coeff-Com: 0.469D+00 Coeff: 0.198D-04-0.595D-02-0.176D-02 0.221D-01 0.149D+00 0.367D+00 Coeff: 0.469D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=6.13D-09 MaxDP=1.62D-07 DE= 9.32D-12 OVMax= 1.30D-06 SCF Done: E(RPBE1PBE) = -695.810512418 A.U. after 13 cycles Convg = 0.6133D-08 -V/T = 2.0090 KE= 6.896304007930D+02 PE=-3.823371886391D+03 EE= 1.331556819783D+03 Leave Link 502 at Thu May 1 08:23:00 2014, MaxMem= 67108864 cpu: 826.2 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 7.49D-05 Largest core mixing into a valence orbital is 1.63D-05 Range of M.O.s used for correlation: 19 360 NBasis= 360 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 342 NOA= 45 NOB= 45 NVA= 297 NVB= 297 Leave Link 801 at Thu May 1 08:23:01 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 6518900000 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") 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') 80 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: 320 roots to seek: 80 dimension of matrix: 26730 Iteration 1 Dimension 80 NMult 80 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 80. CISAX will form 80 AO SS matrices at one time. NMat= 80 NSing= 80. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 80 IRICut= 200 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 80. CISAX will form 80 AO SS matrices at one time. NMat= 80 NSing= 80. New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 3 New state 7 was old state 9 New state 8 was old state 10 New state 9 was old state 12 New state 10 was old state 11 New state 11 was old state 13 New state 12 was old state 14 New state 13 was old state 16 New state 14 was old state 15 New state 15 was old state 19 New state 16 was old state 20 New state 17 was old state 18 New state 18 was old state 17 No map to state 19 No map to state 20 Excitation Energies [eV] at current iteration: Root 1 : 2.001646867826347 Root 2 : 2.600706015197924 Root 3 : 4.179781335934184 Root 4 : 4.179926281004650 Root 5 : 4.208184171403351 Root 6 : 4.208260660233218 Root 7 : 4.625145073655051 Root 8 : 4.625216923670581 Root 9 : 4.860589779643898 Root 10 : 4.860616412201010 Root 11 : 5.550597008251170 Root 12 : 5.550691087273397 Root 13 : 6.018810880252226 Root 14 : 6.019042705592432 Root 15 : 6.046340193258710 Root 16 : 6.046450423502408 Root 17 : 6.132475757978931 Root 18 : 6.152517939003656 Root 19 : 6.263036132812101 Root 20 : 6.326650307968129 Iteration 2 Dimension 120 NMult 120 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. Root 1 not converged, maximum delta is 0.014649982320597 Root 2 not converged, maximum delta is 0.047466501794556 Root 3 not converged, maximum delta is 0.025837396631356 Root 4 not converged, maximum delta is 0.025816303463187 Root 5 not converged, maximum delta is 0.036702640811397 Root 6 not converged, maximum delta is 0.036713750205518 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.371365670980337 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.371309682928589 New state 9 was old state 10 Root 9 not converged, maximum delta is 0.410786028916273 New state 10 was old state 9 Root 10 not converged, maximum delta is 0.410851831183773 Root 11 not converged, maximum delta is 0.022252839989616 Root 12 not converged, maximum delta is 0.022254961393607 No map to state 13 No map to state 14 New state 15 was old state 13 Root 15 not converged, maximum delta is 0.082204358075861 New state 16 was old state 14 Root 16 not converged, maximum delta is 0.082241757748294 New state 17 was old state 15 Root 17 not converged, maximum delta is 0.046942382584992 New state 18 was old state 16 Root 18 not converged, maximum delta is 0.046945557840377 New state 19 was old state 17 Root 19 not converged, maximum delta is 0.030735433731083 New state 20 was old state 18 Root 20 not converged, maximum delta is 0.041238689713723 Excitation Energies [eV] at current iteration: Root 1 : 1.963600785141138 Change is -0.038046082685209 Root 2 : 2.310396885150978 Change is -0.290309130046946 Root 3 : 3.619851717905883 Change is -0.559929618028300 Root 4 : 3.619920687474692 Change is -0.560005593529958 Root 5 : 4.175419466935224 Change is -0.032764704468128 Root 6 : 4.175490393372618 Change is -0.032770266860600 Root 7 : 4.467934235267714 Change is -0.157282688402866 Root 8 : 4.467943486558871 Change is -0.157201587096180 Root 9 : 4.688501002712662 Change is -0.172115409488348 Root 10 : 4.688540002154788 Change is -0.172049777489109 Root 11 : 5.526727589014111 Change is -0.023869419237059 Root 12 : 5.526820834125860 Change is -0.023870253147538 Root 13 : 5.783460778983292 Root 14 : 5.783474305004438 Root 15 : 5.912340395106278 Change is -0.106470485145948 Root 16 : 5.912493622266531 Change is -0.106549083325901 Root 17 : 6.003914806442097 Change is -0.042425386816613 Root 18 : 6.004022080856660 Change is -0.042428342645749 Root 19 : 6.110822743485083 Change is -0.021653014493848 Root 20 : 6.126897320718936 Change is -0.025620618284719 Iteration 3 Dimension 160 NMult 160 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. Root 1 has converged. Root 2 not converged, maximum delta is 0.001131298410287 Root 3 not converged, maximum delta is 0.005495295784850 Root 4 not converged, maximum delta is 0.005528446424246 Root 5 not converged, maximum delta is 0.001382178790162 Root 6 not converged, maximum delta is 0.001382539090043 Root 7 not converged, maximum delta is 0.004210682287411 Root 8 not converged, maximum delta is 0.004208703837755 Root 9 not converged, maximum delta is 0.006066495692045 Root 10 not converged, maximum delta is 0.006066013648967 Root 11 not converged, maximum delta is 0.001777100703208 Root 12 not converged, maximum delta is 0.001777067832530 Root 13 not converged, maximum delta is 0.014098998992569 Root 14 not converged, maximum delta is 0.014098571566144 Root 15 not converged, maximum delta is 0.006578487206639 Root 16 not converged, maximum delta is 0.005884700983714 Root 17 not converged, maximum delta is 0.003068842412484 Root 18 not converged, maximum delta is 0.003069123374352 Root 19 not converged, maximum delta is 0.003595433839611 Root 20 not converged, maximum delta is 0.006706770511588 Excitation Energies [eV] at current iteration: Root 1 : 1.963252629517598 Change is -0.000348155623540 Root 2 : 2.308811539166436 Change is -0.001585345984542 Root 3 : 3.595261173552676 Change is -0.024590544353208 Root 4 : 3.595311872229329 Change is -0.024608815245363 Root 5 : 4.174899549011146 Change is -0.000519917924077 Root 6 : 4.174970398106615 Change is -0.000519995266002 Root 7 : 4.465267131077718 Change is -0.002667104189997 Root 8 : 4.465277635662023 Change is -0.002665850896847 Root 9 : 4.686930056058713 Change is -0.001570946653949 Root 10 : 4.686969248700482 Change is -0.001570753454306 Root 11 : 5.526193788734814 Change is -0.000533800279297 Root 12 : 5.526287025928377 Change is -0.000533808197482 Root 13 : 5.672233414448605 Change is -0.111227364534688 Root 14 : 5.672258998993694 Change is -0.111215306010743 Root 15 : 5.909323286822115 Change is -0.003017108284163 Root 16 : 5.909469445206526 Change is -0.003024177060006 Root 17 : 6.003054722033086 Change is -0.000860084409011 Root 18 : 6.003161924273645 Change is -0.000860156583015 Root 19 : 6.109279058685530 Change is -0.001543684799553 Root 20 : 6.125237102871542 Change is -0.001660217847394 Iteration 4 Dimension 198 NMult 198 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 38. CISAX will form 38 AO SS matrices at one time. NMat= 38 NSing= 38. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 38. CISAX will form 38 AO SS matrices at one time. NMat= 38 NSing= 38. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.014959928814598 Root 4 not converged, maximum delta is 0.014961082385342 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 not converged, maximum delta is 0.002319131949987 Root 14 not converged, maximum delta is 0.002393907478036 Root 15 has converged. Root 16 not converged, maximum delta is 0.002732163814458 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.963250375055230 Change is -0.000002254462368 Root 2 : 2.308782014376264 Change is -0.000029524790172 Root 3 : 3.594826896927974 Change is -0.000434276624702 Root 4 : 3.594835116673996 Change is -0.000476755555333 Root 5 : 4.174878789235611 Change is -0.000020759775536 Root 6 : 4.174949272455526 Change is -0.000021125651089 Root 7 : 4.465194396942172 Change is -0.000072734135546 Root 8 : 4.465204833462304 Change is -0.000072802199720 Root 9 : 4.686894716737385 Change is -0.000035339321328 Root 10 : 4.686933852164787 Change is -0.000035396535694 Root 11 : 5.526171484849421 Change is -0.000022303885393 Root 12 : 5.526258322124581 Change is -0.000028703803797 Root 13 : 5.670225217120022 Change is -0.002008197328583 Root 14 : 5.670249273362877 Change is -0.002009725630817 Root 15 : 5.909162422270672 Change is -0.000160864551443 Root 16 : 5.909188134840631 Change is -0.000281310365894 Root 17 : 6.002994476638171 Change is -0.000060245394915 Root 18 : 6.003100169806400 Change is -0.000061754467244 Root 19 : 6.109241372398262 Change is -0.000037686287268 Root 20 : 6.125157042856091 Change is -0.000080060015451 Iteration 5 Dimension 208 NMult 208 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.007416520101872 Root 4 not converged, maximum delta is 0.007417102682530 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. New state 15 was old state 16 Root 15 has converged. New state 16 was old state 15 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.963250375049182 Change is -0.000000000006049 Root 2 : 2.308782014370874 Change is -0.000000000005390 Root 3 : 3.594802025424883 Change is -0.000024871503091 Root 4 : 3.594819212680678 Change is -0.000015903993318 Root 5 : 4.174878741494977 Change is -0.000000047740633 Root 6 : 4.174949227070087 Change is -0.000000045385439 Root 7 : 4.465194103689359 Change is -0.000000293252813 Root 8 : 4.465204571244790 Change is -0.000000262217514 Root 9 : 4.686894088438475 Change is -0.000000628298910 Root 10 : 4.686933233696321 Change is -0.000000618468467 Root 11 : 5.526171484849401 Change is -0.000000000000020 Root 12 : 5.526258322124559 Change is -0.000000000000021 Root 13 : 5.670151455470615 Change is -0.000073761649407 Root 14 : 5.670178771601302 Change is -0.000070501761576 Root 15 : 5.909156904603163 Change is -0.000031230237468 Root 16 : 5.909162170678167 Change is -0.000000251592505 Root 17 : 6.002994476638150 Change is -0.000000000000020 Root 18 : 6.003100169806387 Change is -0.000000000000013 Root 19 : 6.109241372195207 Change is -0.000000000203055 Root 20 : 6.125157042853727 Change is -0.000000000002363 Iteration 6 Dimension 212 NMult 212 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 not converged, maximum delta is 0.001333499060989 Root 16 not converged, maximum delta is 0.001334010062009 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.963250375038349 Change is -0.000000000010832 Root 2 : 2.308782014368155 Change is -0.000000000002719 Root 3 : 3.594801463190521 Change is -0.000000562234362 Root 4 : 3.594817614386645 Change is -0.000001598294033 Root 5 : 4.174878741449254 Change is -0.000000000045723 Root 6 : 4.174949227015992 Change is -0.000000000054096 Root 7 : 4.465194103671780 Change is -0.000000000017579 Root 8 : 4.465204571235215 Change is -0.000000000009575 Root 9 : 4.686894088419819 Change is -0.000000000018656 Root 10 : 4.686933233678934 Change is -0.000000000017386 Root 11 : 5.526171484849408 Change is 0.000000000000007 Root 12 : 5.526258322124556 Change is -0.000000000000003 Root 13 : 5.670151455360569 Change is -0.000000000110046 Root 14 : 5.670178771517868 Change is -0.000000000083434 Root 15 : 5.909156832745116 Change is -0.000000071858048 Root 16 : 5.909161048709435 Change is -0.000001121968732 Root 17 : 6.002994476638158 Change is 0.000000000000008 Root 18 : 6.003100169806411 Change is 0.000000000000023 Root 19 : 6.109241372187593 Change is -0.000000000007615 Root 20 : 6.125157042844563 Change is -0.000000000009164 Convergence on energies, max DE= 1.60D-06. Convergence 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 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0003 0.0000 0.0000 0.0000 3 -0.1208 4.0988 0.0000 16.8146 1.4809 4 -4.0988 -0.1208 0.0000 16.8144 1.4809 5 0.0000 -0.0001 0.0000 0.0000 0.0000 6 0.0001 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 0.2556 0.0007 0.0000 0.0653 0.0095 16 0.0007 -0.2554 0.0000 0.0652 0.0094 17 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0001 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.0001 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0157 -0.5326 0.0000 0.2839 1.4326 4 0.5325 0.0157 0.0000 0.2838 1.4322 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 -0.0554 -0.0002 0.0000 0.0031 0.0094 16 -0.0002 0.0553 0.0000 0.0031 0.0094 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 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 -0.0002 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0002 9 0.0000 0.0000 0.0001 10 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0001 14 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 18 0.0000 0.0000 0.0000 19 0.0000 0.0000 0.0000 20 0.0000 0.0000 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 -0.214577D-05 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= 1 1 2 3 1 0.000000D+00 -0.214576D-05 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 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 0.000000D+00 2 0.000000D+00 0.000000D+00 -0.206533D-05 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 2 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 -0.206535D-05 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 0.282416D-01 2 0.000000D+00 0.000000D+00 -0.201581D-02 3 0.643764D-03 0.189752D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.000000D+00 0.282416D-01 0.000000D+00 2 0.643765D-03 0.000000D+00 0.189608D-04 3 0.000000D+00 -0.201645D-02 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 -0.337441D-01 2 0.000000D+00 0.000000D+00 0.420494D-02 3 0.191815D-04 -0.650547D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 0.000000D+00 -0.337440D-01 0.000000D+00 2 0.191669D-04 0.000000D+00 -0.650547D-03 3 0.000000D+00 0.420570D-02 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 -0.142801D-01 2 0.000000D+00 0.000000D+00 0.212583D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 0.000000D+00 -0.142801D-01 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.212903D-03 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 0.147585D-01 2 0.000000D+00 0.000000D+00 -0.486989D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.000000D+00 0.147585D-01 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.487319D-03 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 0.116565D-02 2 0.000000D+00 0.000000D+00 0.460119D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 0.000000D+00 0.116566D-02 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.460093D-03 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 -0.119679D-02 2 0.000000D+00 0.000000D+00 -0.729400D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 0.000000D+00 -0.119680D-02 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.729373D-03 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 0.384794D-02 2 0.000000D+00 0.000000D+00 -0.161124D-02 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 0.384791D-02 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.161133D-02 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 -0.467437D-02 2 0.000000D+00 0.000000D+00 0.133168D-02 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 10 1 2 3 1 0.000000D+00 -0.467434D-02 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.133179D-02 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 0.000000D+00 0.000000D+00 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 0.000000D+00 0.000000D+00 0.000000D+00 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 0.000000D+00 0.000000D+00 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 0.000000D+00 0.000000D+00 0.000000D+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 -0.987383D-01 2 0.000000D+00 0.000000D+00 -0.316168D-01 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 13 1 2 3 1 0.000000D+00 -0.987391D-01 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.316146D-01 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 0.995082D-01 2 0.000000D+00 0.000000D+00 0.323673D-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 0.995089D-01 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.323651D-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 0.184824D-01 2 0.000000D+00 0.000000D+00 0.614126D-03 3 0.000000D+00 -0.178758D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 15 1 2 3 1 0.000000D+00 0.184824D-01 0.000000D+00 2 0.000000D+00 0.000000D+00 -0.178758D-04 3 0.000000D+00 0.613712D-03 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 -0.198431D-01 2 0.000000D+00 0.000000D+00 -0.755500D-03 3 -0.128386D-04 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 16 1 2 3 1 0.000000D+00 -0.198432D-01 0.000000D+00 2 -0.128386D-04 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.755056D-03 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 0.000000D+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= 17 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 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 0.000000D+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= 18 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 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 0.000000D+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= 19 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 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 0.000000D+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= 20 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 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0019 -2.1829 0.0000 2.1848 1.4565 4 -2.1826 -0.0019 0.0000 2.1845 1.4563 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 -0.0142 0.0000 0.0000 0.0142 0.0094 16 0.0000 -0.0141 0.0000 0.0141 0.0094 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 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A' 1.9633 eV 631.53 nm f=0.0000 =0.000 62 -> 64 0.50047 63 -> 65 0.50046 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -695.738364291 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A' 2.3088 eV 537.01 nm f=0.0000 =0.000 62 -> 65 -0.49964 63 -> 64 0.49969 Excited State 3: Singlet-A' 3.5948 eV 344.90 nm f=1.4809 =0.000 62 -> 65 0.51908 63 -> 64 0.51902 62 <- 65 -0.15119 63 <- 64 -0.15120 Excited State 4: Singlet-A' 3.5948 eV 344.90 nm f=1.4809 =0.000 62 -> 64 -0.51905 63 -> 65 0.51905 62 <- 64 0.15120 63 <- 65 -0.15120 Excited State 5: Singlet-A' 4.1749 eV 296.98 nm f=0.0000 =0.000 60 -> 65 -0.23877 61 -> 64 0.44225 62 -> 67 -0.18408 63 -> 66 0.45901 Excited State 6: Singlet-A' 4.1749 eV 296.97 nm f=0.0000 =0.000 60 -> 64 -0.23888 61 -> 65 -0.44222 62 -> 66 0.45896 63 -> 67 0.18414 Excited State 7: Singlet-A' 4.4652 eV 277.67 nm f=0.0000 =0.000 60 -> 65 0.43699 61 -> 64 -0.28338 63 -> 66 0.47115 Excited State 8: Singlet-A' 4.4652 eV 277.67 nm f=0.0000 =0.000 60 -> 64 0.43707 61 -> 65 0.28321 62 -> 66 0.47119 Excited State 9: Singlet-A' 4.6869 eV 264.53 nm f=0.0000 =0.000 60 -> 64 -0.34817 61 -> 65 0.39655 63 -> 67 0.46992 Excited State 10: Singlet-A' 4.6869 eV 264.53 nm f=0.0000 =0.000 60 -> 65 0.34833 61 -> 64 0.39643 62 -> 67 0.46992 Excited State 11: Singlet-A" 5.5262 eV 224.36 nm f=0.0000 =0.000 63 -> 68 0.70486 Excited State 12: Singlet-A" 5.5263 eV 224.35 nm f=0.0000 =0.000 62 -> 68 0.70485 Excited State 13: Singlet-A' 5.6702 eV 218.66 nm f=0.0000 =0.000 60 -> 64 0.36008 61 -> 65 -0.25729 62 -> 66 -0.25715 63 -> 67 0.48733 Excited State 14: Singlet-A' 5.6702 eV 218.66 nm f=0.0000 =0.000 60 -> 65 -0.36009 61 -> 64 -0.25726 62 -> 67 0.48735 63 -> 66 0.25712 Excited State 15: Singlet-A' 5.9092 eV 209.82 nm f=0.0095 =0.000 58 -> 65 0.46986 59 -> 64 0.47021 62 -> 70 0.16349 63 -> 69 0.16366 Excited State 16: Singlet-A' 5.9092 eV 209.82 nm f=0.0094 =0.000 58 -> 64 0.47011 59 -> 65 -0.46998 62 -> 69 0.16352 63 -> 70 -0.16358 Excited State 17: Singlet-A" 6.0030 eV 206.54 nm f=0.0000 =0.000 57 -> 64 0.69953 Excited State 18: Singlet-A" 6.0031 eV 206.53 nm f=0.0000 =0.000 57 -> 65 0.69952 Excited State 19: Singlet-A' 6.1092 eV 202.95 nm f=0.0000 =0.000 58 -> 65 0.43851 59 -> 64 -0.43814 62 -> 70 0.23160 63 -> 69 -0.23147 Excited State 20: Singlet-A' 6.1252 eV 202.42 nm f=0.0000 =0.000 58 -> 64 0.44449 59 -> 65 0.44464 62 -> 69 -0.21896 63 -> 70 -0.21894 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 370. Leave Link 914 at Thu May 1 10:25:14 2014, MaxMem= 67108864 cpu: 9887.5 (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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.24619 -10.24619 -10.24619 -10.24617 -10.24617 Alpha occ. eigenvalues -- -10.24616 -10.24566 -10.24565 -10.24565 -10.24563 Alpha occ. eigenvalues -- -10.24563 -10.24562 -10.24152 -10.24151 -10.24151 Alpha occ. eigenvalues -- -10.24151 -10.24151 -10.24151 -0.86544 -0.85508 Alpha occ. eigenvalues -- -0.85507 -0.82594 -0.82594 -0.78669 -0.77512 Alpha occ. eigenvalues -- -0.72440 -0.72440 -0.66498 -0.66497 -0.63740 Alpha occ. eigenvalues -- -0.59005 -0.59005 -0.58968 -0.55760 -0.55760 Alpha occ. eigenvalues -- -0.52346 -0.51784 -0.50675 -0.47799 -0.47799 Alpha occ. eigenvalues -- -0.46561 -0.46560 -0.42737 -0.42737 -0.41409 Alpha occ. eigenvalues -- -0.41409 -0.41291 -0.38842 -0.38189 -0.37531 Alpha occ. eigenvalues -- -0.37343 -0.37343 -0.36299 -0.36299 -0.34781 Alpha occ. eigenvalues -- -0.34781 -0.33855 -0.32685 -0.32685 -0.27031 Alpha occ. eigenvalues -- -0.26636 -0.18868 -0.18868 Alpha virt. eigenvalues -- -0.07877 -0.07877 -0.00222 0.01498 0.05173 Alpha virt. eigenvalues -- 0.07769 0.07769 0.11580 0.11580 0.12522 Alpha virt. eigenvalues -- 0.13355 0.13355 0.14147 0.14273 0.14274 Alpha virt. eigenvalues -- 0.15709 0.16448 0.17701 0.17702 0.18075 Alpha virt. eigenvalues -- 0.18076 0.21826 0.21826 0.22978 0.23263 Alpha virt. eigenvalues -- 0.23263 0.25903 0.28409 0.29787 0.29787 Alpha virt. eigenvalues -- 0.31930 0.34000 0.34000 0.36606 0.36607 Alpha virt. eigenvalues -- 0.38798 0.38798 0.44911 0.46935 0.47099 Alpha virt. eigenvalues -- 0.48117 0.48176 0.48177 0.49789 0.49790 Alpha virt. eigenvalues -- 0.52381 0.53901 0.53903 0.55590 0.57210 Alpha virt. eigenvalues -- 0.57210 0.58094 0.58407 0.58407 0.58687 Alpha virt. eigenvalues -- 0.58995 0.58997 0.60603 0.60647 0.60648 Alpha virt. eigenvalues -- 0.61343 0.61585 0.61585 0.63074 0.63091 Alpha virt. eigenvalues -- 0.63091 0.64137 0.64835 0.66137 0.66139 Alpha virt. eigenvalues -- 0.66432 0.66432 0.66774 0.66775 0.68589 Alpha virt. eigenvalues -- 0.72198 0.72198 0.73653 0.73654 0.76938 Alpha virt. eigenvalues -- 0.78045 0.79574 0.83083 0.83882 0.83882 Alpha virt. eigenvalues -- 0.85492 0.85493 0.86610 0.87073 0.87764 Alpha virt. eigenvalues -- 0.87764 0.88576 0.88576 0.89415 0.92206 Alpha virt. eigenvalues -- 0.93883 0.93883 0.95025 0.96882 0.96883 Alpha virt. eigenvalues -- 0.97986 0.97986 0.98997 1.00145 1.00145 Alpha virt. eigenvalues -- 1.05035 1.05924 1.05924 1.07815 1.07816 Alpha virt. eigenvalues -- 1.11835 1.11836 1.13568 1.14368 1.16289 Alpha virt. eigenvalues -- 1.16290 1.19483 1.23016 1.23016 1.24162 Alpha virt. eigenvalues -- 1.26755 1.27096 1.28646 1.28646 1.29695 Alpha virt. eigenvalues -- 1.30461 1.30461 1.33253 1.33253 1.35369 Alpha virt. eigenvalues -- 1.35369 1.36386 1.36386 1.36576 1.36576 Alpha virt. eigenvalues -- 1.37639 1.38524 1.39807 1.39808 1.41083 Alpha virt. eigenvalues -- 1.46703 1.47954 1.48490 1.48490 1.48919 Alpha virt. eigenvalues -- 1.48919 1.57874 1.58175 1.58176 1.60309 Alpha virt. eigenvalues -- 1.60310 1.63664 1.75897 1.80713 1.82018 Alpha virt. eigenvalues -- 1.82081 1.82081 1.82787 1.82787 1.83552 Alpha virt. eigenvalues -- 1.84019 1.84021 1.89057 1.89217 1.89217 Alpha virt. eigenvalues -- 1.89657 1.89657 1.91745 1.91745 1.92328 Alpha virt. eigenvalues -- 1.92329 1.92336 1.92336 1.93010 1.96056 Alpha virt. eigenvalues -- 1.98615 1.99688 2.04861 2.05107 2.09886 Alpha virt. eigenvalues -- 2.09887 2.11527 2.11528 2.11826 2.12110 Alpha virt. eigenvalues -- 2.12110 2.12718 2.17405 2.17405 2.18688 Alpha virt. eigenvalues -- 2.18688 2.23309 2.23309 2.25602 2.26268 Alpha virt. eigenvalues -- 2.26766 2.27719 2.27719 2.29579 2.33158 Alpha virt. eigenvalues -- 2.33159 2.35689 2.35689 2.40399 2.41089 Alpha virt. eigenvalues -- 2.41089 2.42008 2.43246 2.43246 2.44244 Alpha virt. eigenvalues -- 2.45418 2.45418 2.48832 2.50351 2.50351 Alpha virt. eigenvalues -- 2.51678 2.53329 2.53787 2.57845 2.57845 Alpha virt. eigenvalues -- 2.60659 2.60660 2.61016 2.61016 2.61423 Alpha virt. eigenvalues -- 2.61423 2.62112 2.62112 2.63224 2.64539 Alpha virt. eigenvalues -- 2.65453 2.69606 2.69606 2.69634 2.69634 Alpha virt. eigenvalues -- 2.71154 2.71154 2.71503 2.72761 2.74457 Alpha virt. eigenvalues -- 2.77154 2.78891 2.78891 2.80639 2.80640 Alpha virt. eigenvalues -- 2.87822 2.88240 2.90467 2.90467 3.01516 Alpha virt. eigenvalues -- 3.03473 3.03473 3.03481 3.03481 3.06478 Alpha virt. eigenvalues -- 3.16031 3.16031 3.18568 3.18568 3.19593 Alpha virt. eigenvalues -- 3.21955 3.30259 3.32271 3.32272 3.34879 Alpha virt. eigenvalues -- 3.34879 3.36530 3.50453 3.57880 3.57880 Alpha virt. eigenvalues -- 3.58494 3.60179 3.60179 3.68840 3.68840 Alpha virt. eigenvalues -- 3.72782 3.73723 3.73723 3.78680 4.14966 Alpha virt. eigenvalues -- 4.15768 4.15769 4.17334 4.17334 4.19272 Alpha virt. eigenvalues -- 4.23085 4.26098 4.26098 4.33654 4.33654 Alpha virt. eigenvalues -- 4.44523 4.46954 4.61820 4.61820 4.76958 Alpha virt. eigenvalues -- 4.76959 4.85117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900785 0.487331 0.381756 0.534965 -0.036040 -0.040631 2 C 0.487331 4.900784 -0.036039 -0.040629 0.381755 0.534964 3 H 0.381756 -0.036039 0.578694 -0.051870 -0.006274 0.004303 4 C 0.534965 -0.040629 -0.051870 4.829890 0.004303 -0.013039 5 H -0.036040 0.381755 -0.006274 0.004303 0.578697 -0.051871 6 C -0.040631 0.534964 0.004303 -0.013039 -0.051871 4.829897 7 C -0.034038 0.004445 -0.005783 0.534894 -0.000115 0.000526 8 H -0.046756 -0.013815 0.005724 0.375746 -0.000045 0.002591 9 C 0.004445 -0.034035 -0.000115 0.000526 -0.005783 0.534892 10 C 0.004443 -0.000219 0.000039 -0.040633 0.000002 0.000008 11 H -0.013814 -0.046755 -0.000045 0.002591 0.005724 0.375745 12 H -0.005782 0.000040 0.004580 -0.051871 -0.000007 0.000011 13 C -0.000219 0.004443 0.000002 0.000008 0.000039 -0.040634 14 C 0.000525 0.000008 0.000011 -0.013047 0.000000 0.000011 15 H 0.000040 -0.005782 -0.000007 0.000011 0.004580 -0.051872 16 H -0.000115 0.000002 -0.000007 0.004304 0.000000 0.000000 17 C 0.000008 0.000525 0.000000 0.000011 0.000011 -0.013048 18 C -0.000015 0.000000 0.000000 0.000526 0.000000 0.000000 19 H 0.000002 -0.000115 0.000000 0.000000 -0.000007 0.004304 20 H 0.000431 -0.000005 -0.000006 0.002594 0.000000 -0.000032 21 C 0.000000 -0.000015 0.000000 0.000000 0.000000 0.000526 22 C 0.000000 0.000000 0.000000 0.000008 0.000000 0.000000 23 H -0.000005 0.000431 0.000000 -0.000032 -0.000006 0.002595 24 H 0.000000 0.000000 0.000000 0.000011 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 26 C 0.000000 0.000000 0.000000 0.000011 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000011 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000011 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000001 0.000000 0.000000 -0.000032 0.000000 -0.000004 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 -0.000001 0.000000 -0.000004 0.000000 -0.000032 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034038 -0.046756 0.004445 0.004443 -0.013814 -0.005782 2 C 0.004445 -0.013815 -0.034035 -0.000219 -0.046755 0.000040 3 H -0.005783 0.005724 -0.000115 0.000039 -0.000045 0.004580 4 C 0.534894 0.375746 0.000526 -0.040633 0.002591 -0.051871 5 H -0.000115 -0.000045 -0.005783 0.000002 0.005724 -0.000007 6 C 0.000526 0.002591 0.534892 0.000008 0.375745 0.000011 7 C 4.900805 -0.046769 -0.000015 0.487388 0.000431 0.381750 8 H -0.046769 0.623716 0.000431 -0.013816 -0.000055 0.005724 9 C -0.000015 0.000431 4.900806 0.000000 -0.046768 0.000000 10 C 0.487388 -0.013816 0.000000 4.900809 -0.000005 -0.036040 11 H 0.000431 -0.000055 -0.046768 -0.000005 0.623713 -0.000006 12 H 0.381750 0.005724 0.000000 -0.036040 -0.000006 0.578708 13 C 0.000000 -0.000005 0.487388 0.000000 -0.013815 0.000000 14 C -0.040641 0.002594 0.000000 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0.000000 31 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 32 H -0.000005 0.000302 0.000000 0.000431 0.000089 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 34 H 0.000000 0.000089 -0.000005 -0.000001 0.000302 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000219 0.000525 0.000040 -0.000115 0.000008 -0.000015 2 C 0.004443 0.000008 -0.005782 0.000002 0.000525 0.000000 3 H 0.000002 0.000011 -0.000007 -0.000007 0.000000 0.000000 4 C 0.000008 -0.013047 0.000011 0.004304 0.000011 0.000526 5 H 0.000039 0.000000 0.004580 0.000000 0.000011 0.000000 6 C -0.040634 0.000011 -0.051872 0.000000 -0.013048 0.000000 7 C 0.000000 -0.040641 0.000000 -0.036040 0.000000 0.004442 8 H -0.000005 0.002594 -0.000006 -0.000045 -0.000032 0.000431 9 C 0.487388 0.000000 0.381749 0.000000 -0.040639 0.000000 10 C 0.000000 0.534919 0.000000 0.381750 0.000000 -0.034040 11 H -0.013815 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-0.051874 0.000000 28 H 0.000000 0.004303 0.000000 -0.000007 0.000000 -0.036038 29 C 0.000526 0.000011 0.000000 0.000000 -0.013047 0.000008 30 C 0.000000 0.000525 0.000000 0.000000 0.000008 0.004443 31 H -0.000115 0.000000 0.000000 0.000000 0.004303 0.000000 32 H -0.000001 0.002594 0.000000 -0.000006 -0.000032 -0.013816 33 C -0.000015 0.000008 0.000000 0.000000 0.000525 -0.000219 34 H 0.000431 -0.000032 0.000000 0.000000 0.002594 -0.000005 35 H 0.000000 0.000011 0.000000 0.000000 0.000000 0.000039 36 H 0.000000 0.000000 0.000000 0.000000 0.000011 0.000002 19 20 21 22 23 24 1 C 0.000002 0.000431 0.000000 0.000000 -0.000005 0.000000 2 C -0.000115 -0.000005 -0.000015 0.000000 0.000431 0.000000 3 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.002594 0.000000 0.000008 -0.000032 0.000011 5 H -0.000007 0.000000 0.000000 0.000000 -0.000006 0.000000 6 C 0.004304 -0.000032 0.000526 0.000000 0.002595 0.000000 7 C 0.000000 -0.013813 0.000000 -0.000219 -0.000001 0.000040 8 H 0.000000 -0.000056 -0.000001 -0.000005 0.000302 -0.000006 9 C -0.036040 -0.000001 0.004443 0.000000 -0.013815 0.000000 10 C 0.000000 -0.046762 0.000000 0.004443 0.000000 -0.005778 11 H -0.000045 0.000302 0.000431 0.000000 -0.000056 0.000000 12 H 0.000000 -0.000045 0.000000 0.000002 0.000000 -0.000007 13 C 0.381750 0.000000 -0.034042 0.000000 -0.046763 0.000000 14 C 0.000000 0.375752 0.000000 -0.040642 -0.000004 -0.051875 15 H -0.006275 0.000000 -0.000115 0.000000 -0.000045 0.000000 16 H 0.000000 0.005723 0.000000 0.000040 0.000000 0.004580 17 C -0.051870 -0.000004 0.534922 0.000000 0.375754 0.000000 18 C 0.000000 -0.046761 0.000000 0.487389 0.000000 0.381750 19 H 0.578692 0.000000 -0.005777 0.000000 0.005724 0.000000 20 H 0.000000 0.623719 0.000000 -0.013813 0.000089 0.005724 21 C -0.005777 0.000000 4.900801 0.000000 -0.046763 0.000000 22 C 0.000000 -0.013813 0.000000 4.900799 -0.000001 -0.036038 23 H 0.005724 0.000089 -0.046763 -0.000001 0.623724 0.000000 24 H 0.000000 0.005724 0.000000 -0.036038 0.000000 0.578694 25 C 0.000039 -0.000001 0.487389 -0.000015 -0.013815 0.000000 26 C 0.000000 0.002594 0.000008 0.534895 -0.000032 0.004303 27 H 0.004580 0.000000 0.381751 0.000000 0.005724 0.000000 28 H 0.000000 -0.000045 0.000000 0.381750 0.000000 -0.006274 29 C 0.000011 -0.000032 -0.040635 0.000526 0.002595 0.000000 30 C 0.000000 0.000431 -0.000219 -0.034038 -0.000005 -0.000115 31 H -0.000007 0.000000 -0.036038 0.000000 -0.000045 0.000000 32 H 0.000000 -0.000056 -0.000005 -0.046768 0.000302 -0.000045 33 C 0.000000 -0.000005 0.004443 0.004445 0.000431 0.000002 34 H -0.000006 0.000302 -0.013815 0.000431 -0.000056 0.000000 35 H 0.000000 -0.000006 0.000002 -0.005782 0.000000 -0.000007 36 H 0.000000 0.000000 0.000039 -0.000115 -0.000006 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000011 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000008 0.000000 0.000011 0.000000 0.000011 0.000000 7 C 0.000000 0.000008 0.000000 0.000002 0.000000 0.000000 8 H 0.000000 -0.000032 0.000000 0.000000 -0.000004 -0.000001 9 C -0.000219 0.000000 0.000039 0.000000 0.000008 0.000000 10 C 0.000000 0.000526 0.000000 -0.000115 0.000000 -0.000015 11 H -0.000005 -0.000004 -0.000006 0.000000 -0.000032 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.004443 0.000000 -0.005778 0.000000 0.000526 0.000000 14 C 0.000000 -0.013047 0.000000 0.004303 0.000011 0.000525 15 H 0.000002 0.000000 -0.000007 0.000000 0.000000 0.000000 16 H 0.000000 0.000011 0.000000 -0.000007 0.000000 0.000000 17 C -0.040640 0.000011 -0.051874 0.000000 -0.013047 0.000008 18 C 0.000000 -0.040633 0.000000 -0.036038 0.000008 0.004443 19 H 0.000039 0.000000 0.004580 0.000000 0.000011 0.000000 20 H -0.000001 0.002594 0.000000 -0.000045 -0.000032 0.000431 21 C 0.487389 0.000008 0.381751 0.000000 -0.040635 -0.000219 22 C -0.000015 0.534895 0.000000 0.381750 0.000526 -0.034038 23 H -0.013815 -0.000032 0.005724 0.000000 0.002595 -0.000005 24 H 0.000000 0.004303 0.000000 -0.006274 0.000000 -0.000115 25 C 4.900798 0.000526 -0.036037 0.000000 0.534895 0.004445 26 C 0.000526 4.829890 0.000000 -0.051875 -0.013039 0.534963 27 H -0.036037 0.000000 0.578691 0.000000 0.004303 0.000002 28 H 0.000000 -0.051875 0.000000 0.578707 0.000011 -0.005783 29 C 0.534895 -0.013039 0.004303 0.000011 4.829896 -0.040630 30 C 0.004445 0.534963 0.000002 -0.005783 -0.040630 4.900791 31 H 0.381750 0.000011 -0.006274 0.000000 -0.051876 0.000040 32 H 0.000431 0.375746 0.000000 0.005725 0.002591 -0.046756 33 C -0.034035 -0.040628 -0.000115 0.000040 0.534962 0.487331 34 H -0.046767 0.002590 -0.000045 -0.000006 0.375745 -0.013814 35 H -0.000115 -0.051866 0.000000 0.004580 0.004303 0.381755 36 H -0.005782 0.004303 -0.000007 -0.000007 -0.051868 -0.036042 31 32 33 34 35 36 1 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 -0.000032 0.000000 -0.000004 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 -0.000004 0.000000 -0.000032 0.000000 0.000000 7 C 0.000000 -0.000005 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000302 0.000000 0.000089 0.000000 0.000000 9 C 0.000002 0.000000 0.000000 -0.000005 0.000000 0.000000 10 C 0.000000 0.000431 0.000000 -0.000001 0.000000 0.000000 11 H 0.000000 0.000089 -0.000001 0.000302 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C -0.000115 -0.000001 -0.000015 0.000431 0.000000 0.000000 14 C 0.000000 0.002594 0.000008 -0.000032 0.000011 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 17 C 0.004303 -0.000032 0.000525 0.002594 0.000000 0.000011 18 C 0.000000 -0.013816 -0.000219 -0.000005 0.000039 0.000002 19 H -0.000007 0.000000 0.000000 -0.000006 0.000000 0.000000 20 H 0.000000 -0.000056 -0.000005 0.000302 -0.000006 0.000000 21 C -0.036038 -0.000005 0.004443 -0.013815 0.000002 0.000039 22 C 0.000000 -0.046768 0.004445 0.000431 -0.005782 -0.000115 23 H -0.000045 0.000302 0.000431 -0.000056 0.000000 -0.000006 24 H 0.000000 -0.000045 0.000002 0.000000 -0.000007 0.000000 25 C 0.381750 0.000431 -0.034035 -0.046767 -0.000115 -0.005782 26 C 0.000011 0.375746 -0.040628 0.002590 -0.051866 0.004303 27 H -0.006274 0.000000 -0.000115 -0.000045 0.000000 -0.000007 28 H 0.000000 0.005725 0.000040 -0.000006 0.004580 -0.000007 29 C -0.051876 0.002591 0.534962 0.375745 0.004303 -0.051868 30 C 0.000040 -0.046756 0.487331 -0.013814 0.381755 -0.036042 31 H 0.578711 -0.000006 -0.005783 0.005725 -0.000007 0.004580 32 H -0.000006 0.623717 -0.013815 -0.000055 0.005724 -0.000045 33 C -0.005783 -0.013815 4.900791 -0.046755 -0.036041 0.381754 34 H 0.005725 -0.000055 -0.046755 0.623712 -0.000045 0.005724 35 H -0.000007 0.005724 -0.036041 -0.000045 0.578694 -0.006275 36 H 0.004580 -0.000045 0.381754 0.005724 -0.006275 0.578698 Mulliken atomic charges: 1 1 C -0.137317 2 C -0.137320 3 H 0.125037 4 C -0.079240 5 H 0.125035 6 C -0.079240 7 C -0.137294 8 H 0.103798 9 C -0.137297 10 C -0.137336 11 H 0.103800 12 H 0.125030 13 C -0.137332 14 C -0.079217 15 H 0.125029 16 H 0.125039 17 C -0.079216 18 C -0.137334 19 H 0.125040 20 H 0.103782 21 C -0.137331 22 C -0.137293 23 H 0.103780 24 H 0.125040 25 C -0.137296 26 C -0.079240 27 H 0.125041 28 H 0.125031 29 C -0.079239 30 C -0.137318 31 H 0.125029 32 H 0.103798 33 C -0.137321 34 H 0.103800 35 H 0.125036 36 H 0.125034 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012280 2 C -0.012285 4 C 0.024558 6 C 0.024560 7 C -0.012264 9 C -0.012269 10 C -0.012297 13 C -0.012291 14 C 0.024566 17 C 0.024564 18 C -0.012294 21 C -0.012289 22 C -0.012262 25 C -0.012267 26 C 0.024558 29 C 0.024561 30 C -0.012282 33 C -0.012287 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 6117.1432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.6937 YY= -92.6953 ZZ= -116.5245 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9441 YY= 7.9425 ZZ= -15.8867 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0042 YYY= -0.0012 ZZZ= 0.0000 XYY= -0.0042 XXY= 0.0009 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3730.7602 YYYY= -3730.7857 ZZZZ= -121.4580 XXXY= -0.0009 XXXZ= 0.0000 YYYX= -0.0008 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1243.5966 XXZZ= -797.7599 YYZZ= -797.7622 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 1.106374153397D+03 E-N=-3.823371889622D+03 KE= 6.896304007930D+02 Symmetry A' KE= 6.707392099346D+02 Symmetry A" KE= 1.889119085843D+01 Leave Link 601 at Thu May 1 10:25:16 2014, MaxMem= 67108864 cpu: 2.5 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C18H18\LMC\01-May-2014\0\\# PBE1PBE TD(NStates=20) 6-31G**\\TD-PBE0[6-31G(d,p)]|MP2[4-31G(d,p)] [1 8] anuleno plano\\0,1\C,0,0.,0.,0.\C,1,1.40664\H,1,1.085944,2,117.7728 22\C,1,1.391324,2,124.040298,3,180.,0\H,2,1.085945,1,117.771556,3,0.,0 \C,2,1.391326,1,124.042233,3,180.,0\C,4,1.391327,1,128.083082,2,180.,0 \H,4,1.082157,1,115.9588,2,0.,0\C,6,1.391329,2,128.081704,1,180.,0\C,7 ,1.406648,4,124.04011,1,180.,0\H,6,1.082156,2,115.95917,1,0.,0\H,7,1.0 85942,4,118.190582,1,0.,0\C,9,1.406648,6,124.042064,2,180.,0\C,10,1.39 1329,7,124.042133,4,0.,0\H,9,1.085943,6,118.189693,2,0.,0\H,10,1.08594 3,7,117.768215,4,180.,0\C,13,1.391327,9,124.040061,6,0.,0\C,14,1.39132 6,10,128.081684,7,180.,0\H,13,1.085942,9,117.769353,6,180.,0\H,14,1.08 2156,10,115.959115,7,0.,0\C,17,1.391324,13,128.08304,9,180.,0\C,18,1.4 0664,14,124.042279,10,180.,0\H,17,1.082156,13,115.958004,9,0.,0\H,18,1 .085945,14,118.186138,10,0.,0\C,21,1.40664,17,124.040385,13,180.,0\C,2 2,1.391324,18,124.040339,14,0.,0\H,21,1.085944,17,118.186733,13,0.,0\H ,22,1.085944,18,117.772857,14,180.,0\C,25,1.391326,21,124.042322,17,0. ,0\C,26,1.391328,22,128.083059,18,180.,0\H,25,1.085945,21,117.771617,1 7,180.,0\H,26,1.082156,22,115.958929,18,0.,0\C,29,1.391329,25,128.0816 62,21,180.,0\H,29,1.082155,25,115.959328,21,0.,0\H,30,1.085942,26,118. 190631,22,0.,0\H,33,1.085943,29,118.189698,25,0.,0\\Version=EM64L-G09R evA.01\State=1-A'\HF=-695.8105124\RMSD=6.133e-09\PG=CS [SG(C18H18)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 2 hours 58 minutes 49.1 seconds. File lengths (MBytes): RWF= 549 Int= 0 D2E= 0 Chk= 89 Scr= 1 Normal termination of Gaussian 09 at Thu May 1 10:25:17 2014.