Entering Gaussian System, Link 0=g09 Input=pfd2h25.com Output=pfd2h25.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-3975.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= 3976. 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 11-Jun-2017 ****************************************** %nproc=3 Will use up to 3 processors via shared memory. Default route: MaxDisk=10GB ------------------------------- #PBE1PBE TD(NStates=25) 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=25/1; 9/41=25,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Sun Jun 11 19:07:44 2017, MaxMem= 0 cpu: 0.1 (Enter /usr/local/g09/l101.exe) ------------------------------------------------ porfirina d2h optimizada al nivel MP2|4-31G(d,p) ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 r2 C 1 r3 2 a3 C 1 r4 2 a4 3 d4 0 C 3 r5 1 a5 2 d5 0 C 3 r6 1 a6 2 d6 0 C 6 r7 3 a7 1 d7 0 C 4 r8 1 a8 2 d8 0 C 5 r9 3 a9 1 d9 0 H 5 r10 3 a10 1 d10 0 H 6 r11 3 a11 1 d11 0 H 7 r12 6 a12 3 d12 0 C 8 r13 4 a13 1 d13 0 H 8 r14 4 a14 1 d14 0 N 9 r15 5 a15 3 d15 0 N 13 r16 8 a16 4 d16 0 C 9 r17 5 a17 3 d17 0 C 13 r18 8 a18 4 d18 0 C 17 r19 9 a19 5 d19 0 C 15 r20 9 a20 5 d20 0 H 17 r21 9 a21 5 d21 0 C 16 r22 13 a22 8 d22 0 C 18 r23 13 a23 8 d23 0 H 18 r24 13 a24 8 d24 0 C 20 r25 15 a25 9 d25 0 H 19 r26 17 a26 9 d26 0 C 22 r27 16 a27 13 d27 0 H 23 r28 18 a28 13 d28 0 C 25 r29 20 a29 15 d29 0 H 25 r30 20 a30 15 d30 0 C 27 r31 22 a31 16 d31 0 H 27 r32 22 a32 16 d32 0 N 29 r33 25 a33 20 d33 0 C 29 r34 25 a34 20 d34 0 C 34 r35 29 a35 25 d35 0 H 33 r36 29 a36 25 d36 0 H 34 r37 29 a37 25 d37 0 H 35 r38 34 a38 29 d38 0 Variables: r2 1.0157 r3 1.3692 a3 124.67 r4 1.3692 a4 124.67 d4 179.97 r5 1.3911 a5 125.47 d5 0.03 r6 1.4289 a6 106.71 d6 179.97 r7 1.3707 a7 107.96 d7 0.03 r8 1.3911 a8 125.47 d8 0.03 r9 1.3952 a9 126.77 d9 0.03 r10 1.0839 a10 116.02 d10 179.97 r11 1.0784 a11 124.38 d11 179.97 r12 1.0784 a12 127.65 d12 179.97 r13 1.3952 a13 126.77 d13 0.03 r14 1.0839 a14 116.02 d14 179.97 r15 1.3677 a15 125.41 d15 0.03 r16 1.3677 a16 125.41 d16 0.03 r17 1.4522 a17 123.06 d17 179.97 r18 1.4522 a18 123.06 d18 179.97 r19 1.3568 a19 106.16 d19 179.97 r20 1.3677 a20 104.65 d20 179.97 r21 1.0795 a21 125.44 d21 0.03 r22 1.3677 a22 104.65 d22 179.97 r23 1.3568 a23 106.16 d23 179.97 r24 1.0795 a24 125.44 d24 0.03 r25 1.3952 a25 125.41 d25 179.97 r26 1.0795 a26 128.4 d26 179.97 r27 1.3952 a27 125.41 d27 179.97 r28 1.0795 a28 128.4 d28 179.97 r29 1.3911 a29 126.77 d29 0.03 r30 1.0839 a30 117.21 d30 179.97 r31 1.3911 a31 126.77 d31 0.03 r32 1.0839 a32 117.21 d32 179.97 r33 1.3692 a33 125.47 d33 0.03 r34 1.4289 a34 127.82 d34 179.97 r35 1.3707 a35 107.96 d35 179.97 r36 1.0157 a36 124.67 d36 0.03 r37 1.0784 a37 124.38 d37 0.03 r38 1.0784 a38 127.65 d38 179.97 NAtoms= 38 NQM= 38 NQMF= 0 NMic= 0 NMicF= 0 NTot= 38. 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= 14 1 12 12 12 12 12 12 12 1 AtmWgt= 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 2 1 0 0 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 14 14 12 12 12 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 0 1 2 2 0 0 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 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 12 1 12 1 12 1 12 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 1 0 1 0 1 0 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 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 Atom 31 32 33 34 35 36 37 38 IAtWgt= 12 1 14 12 12 1 1 1 AtmWgt= 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 2 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.4037610 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sun Jun 11 19:07:44 2017, 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 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.015700 3 6 0 1.126088 0.000000 -0.778868 4 6 0 -1.126087 -0.000590 -0.778868 5 6 0 2.434453 -0.000593 -0.306279 6 6 0 0.685482 -0.000717 -2.138140 7 6 0 -0.685218 -0.000442 -2.138141 8 6 0 -2.434453 -0.000681 -0.306279 9 6 0 2.840273 -0.001874 1.028596 10 1 0 3.212566 -0.001010 -1.060851 11 1 0 1.344357 -0.000422 -2.991856 12 1 0 -1.343944 -0.000369 -2.991971 13 6 0 -2.840274 0.000387 1.028596 14 1 0 -3.212566 -0.000672 -1.060851 15 7 0 2.004265 -0.003357 2.111043 16 7 0 -2.004267 0.002307 2.111043 17 6 0 4.235164 -0.003052 1.432529 18 6 0 -4.235165 0.000834 1.432529 19 6 0 4.235401 -0.003415 2.789329 20 6 0 2.840084 -0.004895 3.193636 21 1 0 5.081044 -0.002599 0.761852 22 6 0 -2.840086 0.003408 3.193636 23 6 0 -4.235403 0.001198 2.789329 24 1 0 -5.081045 -0.000061 0.761852 25 6 0 2.434030 -0.006149 4.528440 26 1 0 5.081515 -0.004686 3.459709 27 6 0 -2.434033 0.004874 4.528440 28 1 0 -5.081517 0.002026 3.459709 29 6 0 1.125583 -0.006654 5.000800 30 1 0 3.212012 -0.007814 5.283146 31 6 0 -1.125586 0.006065 5.000800 32 1 0 -3.212015 0.006132 5.283146 33 7 0 -0.000369 -0.006579 4.221735 34 6 0 0.684740 -0.008523 6.359994 35 6 0 -0.685960 -0.007669 6.359757 36 1 0 -0.000191 -0.006579 3.206035 37 1 0 1.343466 -0.009348 7.213825 38 1 0 -1.344835 -0.009053 7.213471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015700 0.000000 3 C 1.369200 2.118619 0.000000 4 C 1.369200 2.118619 2.252175 0.000000 5 C 2.453644 2.770233 1.391100 3.591766 0.000000 6 C 2.245335 3.227475 1.428900 2.264819 2.532708 7 C 2.245255 3.227419 2.264608 1.428982 3.617742 8 C 2.453644 2.770233 3.591766 1.391100 4.868905 9 C 3.020788 2.840303 2.491056 4.358778 1.395200 10 H 3.383192 3.825264 2.105447 4.347807 1.083900 11 H 3.280015 4.227032 2.223726 3.316687 2.898384 12 H 3.279951 4.227010 3.316456 2.223800 4.635647 13 C 3.020788 2.840303 4.358778 2.491056 5.441014 14 H 3.383192 3.825264 4.347808 2.105447 5.697210 15 N 2.910943 2.284046 3.020396 4.260364 2.455304 16 N 2.910943 2.284046 4.260365 3.020396 5.054274 17 C 4.470880 4.255628 3.815317 5.799422 2.503202 18 C 4.470880 4.255628 5.799423 3.815317 6.892551 19 C 5.071389 4.591775 4.732850 6.440310 3.581370 20 C 4.273805 3.579037 4.326499 5.613495 3.523345 21 H 5.137844 5.087382 4.244468 6.395491 2.854007 22 C 4.273805 3.579037 5.613496 4.326499 6.330101 23 C 5.071389 4.591775 6.440311 4.732850 7.353214 24 H 5.137844 5.087382 6.395492 4.244468 7.591022 25 C 5.141139 4.273626 5.466102 6.390774 4.834723 26 H 6.147471 5.638705 5.797497 7.516640 4.603219 27 C 5.141139 4.273626 6.390775 5.466102 6.861246 28 H 6.147471 5.638705 7.516641 5.797497 8.406692 29 C 5.125913 4.141015 5.779672 6.202791 5.466102 30 H 6.182937 5.341177 6.410862 7.454339 5.643255 31 C 5.125913 4.141015 6.202792 5.779672 6.390541 32 H 6.182937 5.341177 7.454340 6.410862 7.945082 33 N 4.221741 3.206042 5.125913 5.125750 5.141139 34 C 6.396755 5.387989 7.152497 7.364952 6.892080 35 C 6.396648 5.387907 7.365021 7.152183 7.360235 36 H 3.206042 2.190345 4.141015 4.140910 4.273626 37 H 7.337864 6.342061 7.995654 8.365519 7.598835 38 H 7.337767 6.342005 8.365585 7.995336 8.416040 6 7 8 9 10 6 C 0.000000 7 C 1.370700 0.000000 8 C 3.617970 2.532891 0.000000 9 C 3.830319 4.738914 5.441013 0.000000 10 H 2.747127 4.043918 5.697210 2.122355 0.000000 11 H 1.078400 2.201818 4.635917 4.289732 2.686817 12 H 2.201726 1.078400 2.898647 5.802812 4.948839 13 C 4.739111 3.830468 1.395200 5.680547 6.403332 14 H 4.044173 2.747370 1.083900 6.403331 6.425132 15 N 4.449130 5.028806 5.054272 1.367700 3.394246 16 N 5.028948 4.449209 2.455304 4.963998 6.105429 17 C 5.034871 6.079461 6.892550 1.452200 2.694931 18 C 6.079675 5.035058 2.503202 7.086960 7.854021 19 C 6.073046 6.963652 7.353213 2.246456 3.983727 20 C 5.750667 6.391840 6.330100 2.165043 4.270763 21 H 5.266016 6.454436 7.591021 2.256592 2.610261 22 C 6.391986 5.750766 3.523345 6.078973 7.398329 23 C 6.963840 6.073201 3.581370 7.291459 8.384278 24 H 6.454672 5.266237 2.854007 7.925808 8.491539 25 C 6.892078 7.360234 6.861244 3.523345 5.643254 26 H 7.117657 8.036862 8.406691 3.306583 4.891672 27 C 7.360347 6.892146 4.834723 6.329871 7.945080 28 H 8.037052 7.117821 4.603219 8.286440 9.446020 29 C 7.152496 7.365020 6.390538 4.326499 6.410862 30 H 7.839572 8.382359 7.945079 4.270764 6.344001 31 C 7.365086 7.152513 5.466102 5.613066 7.454075 32 H 8.382483 7.839659 5.643255 7.398071 9.028931 33 N 6.396753 6.396646 5.140790 4.273805 6.182936 34 C 8.498139 8.607854 7.359934 5.750668 7.839573 35 C 8.607854 8.497900 6.891539 6.391841 8.382360 36 H 5.387987 5.387905 4.273408 3.579037 5.341176 37 H 9.375088 9.569477 8.415742 6.363768 8.483152 38 H 9.569477 9.374850 7.598288 7.467788 9.446395 11 12 13 14 15 11 H 0.000000 12 H 2.688300 0.000000 13 C 5.803031 4.289984 0.000000 14 H 4.949175 2.687188 2.122355 0.000000 15 N 5.145393 6.103381 4.963997 6.105428 0.000000 16 N 6.103512 5.145560 1.367700 3.394246 4.008536 17 C 5.285069 7.120579 7.086959 7.854020 2.331800 18 C 7.120832 5.285392 1.452200 2.694931 6.276216 19 C 6.463764 8.034459 7.291459 8.384278 2.331961 20 C 6.363767 7.467787 6.078971 7.398328 1.367700 21 H 5.296524 7.441214 7.925809 8.491539 3.359596 22 C 7.467924 6.363976 2.165043 4.270763 4.963849 23 C 8.034663 6.464052 2.246456 3.983727 6.276428 24 H 7.441513 5.296897 2.256592 2.610261 7.212624 25 C 7.598834 8.416039 6.329869 7.945077 2.455304 26 H 7.455808 9.105532 8.286439 9.446018 3.359817 27 C 8.416122 7.599007 3.523345 5.643254 5.053946 28 H 9.105743 7.456115 3.306583 4.891672 7.212991 29 C 7.995652 8.365584 5.613063 7.454072 3.020396 30 H 8.483151 9.446394 7.398069 9.028929 3.394247 31 C 8.365597 7.995756 4.326499 6.410862 4.259901 32 H 9.446493 8.483354 4.270764 6.344001 6.105073 33 N 7.337863 7.337765 4.273318 6.182553 2.910943 34 C 9.375088 9.569477 6.391370 8.382005 4.449131 35 C 9.569477 9.374850 5.749992 7.838954 5.028807 36 H 6.342059 6.342003 3.578737 5.340946 2.284046 37 H 10.205685 10.553697 7.467318 9.446045 5.145394 38 H 10.553697 10.205446 6.363105 8.482505 6.103382 16 17 18 19 20 16 N 0.000000 17 C 6.276218 0.000000 18 C 2.331800 8.470330 0.000000 19 C 6.276429 1.356800 8.578544 0.000000 20 C 4.963849 2.246720 7.291137 1.452714 0.000000 21 H 7.212626 1.079500 9.340320 2.196764 3.306884 22 C 1.367700 7.291139 2.246720 7.087033 5.680176 23 C 2.331961 8.578545 1.356800 8.470805 7.087031 24 H 3.359596 9.340320 1.079500 9.534508 8.286005 25 C 5.053945 3.581726 7.352747 2.503888 1.395200 26 H 7.212992 2.196764 9.534675 1.079500 2.257168 27 C 2.455304 7.352749 3.581726 6.892455 5.440414 28 H 3.359817 9.534675 2.196764 9.341006 7.926071 29 C 4.259898 4.733083 6.439739 3.815965 2.491056 30 H 6.105072 3.984234 8.383780 2.695639 2.122355 31 C 3.020396 6.439743 4.733083 5.799214 4.358039 32 H 3.394247 8.383783 3.984234 7.853867 6.402662 33 N 2.910448 5.071432 5.070821 4.471415 3.020788 34 C 5.028366 6.073340 6.963151 5.035561 3.830319 35 C 4.448550 6.963839 6.072438 6.080113 4.738915 36 H 2.283726 4.591686 4.591338 4.256043 2.840303 37 H 6.102936 6.464158 8.033966 5.285782 4.289732 38 H 5.144876 8.034657 6.463235 7.121243 5.802813 21 22 23 24 25 21 H 0.000000 22 C 8.286007 0.000000 23 C 9.534509 1.452714 0.000000 24 H 10.162090 3.306884 2.196764 0.000000 25 C 4.603681 5.440413 6.892452 8.406163 0.000000 26 H 2.697858 7.926072 9.341006 10.514565 2.855059 27 C 8.406166 1.395200 2.503888 4.603681 4.868076 28 H 10.514566 2.257168 1.079500 2.697858 7.591159 29 C 5.797790 4.358035 5.799210 7.516046 1.391100 30 H 4.892382 6.402661 7.853865 9.445472 1.083900 31 C 7.516051 2.491056 3.815965 5.797790 3.590841 32 H 9.445476 2.122355 2.695639 4.892382 5.696276 33 N 6.147485 3.020113 4.470723 6.146878 2.453644 34 C 7.118056 4.738182 6.079272 8.036389 2.532709 35 C 8.037095 3.829452 5.034539 7.117118 3.617742 36 H 5.638529 2.839939 4.255669 5.638187 2.770233 37 H 7.456372 5.802085 7.120397 9.105074 2.898384 38 H 9.105787 4.288940 5.284744 7.455383 4.635647 26 27 28 29 30 26 H 0.000000 27 C 7.591162 0.000000 28 H 10.163034 2.855059 0.000000 29 C 4.245511 3.590839 6.395555 0.000000 30 H 2.611508 5.696277 8.491621 2.105447 0.000000 31 C 6.395559 1.391100 4.245511 2.251205 4.346800 32 H 8.491624 1.083900 2.611508 4.346797 6.424042 33 N 5.138699 2.452941 5.137978 1.369200 3.383191 34 C 5.267191 3.616838 6.454570 1.428900 2.747127 35 C 6.455544 2.531726 5.266050 2.264608 4.043918 36 H 5.088034 2.769922 5.087661 2.118619 3.825263 37 H 5.297775 4.634759 7.441365 2.223726 2.686817 38 H 7.442360 2.897574 5.296569 3.316456 4.948839 31 32 33 34 35 31 C 0.000000 32 H 2.105447 0.000000 33 N 1.368655 3.382518 0.000000 34 C 2.263825 4.042836 2.245335 0.000000 35 C 1.428364 2.745949 2.245255 1.370700 0.000000 36 H 2.118455 3.824966 1.015700 3.227475 3.227419 37 H 3.315710 4.947744 3.280015 1.078400 2.201818 38 H 2.223558 2.685656 3.279951 2.201726 1.078400 36 37 38 36 H 0.000000 37 H 4.227032 0.000000 38 H 4.227010 2.688301 0.000000 Stoichiometry C20H14N4 Framework group C1[X(C20H14N4)] Deg. of freedom 108 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.110965 -0.007819 0.000413 2 1 0 -1.095273 -0.004029 0.000983 3 6 0 -2.894030 1.115355 0.000880 4 6 0 -2.885625 -1.136804 -0.001517 5 6 0 -2.426327 2.425474 0.001601 6 6 0 -4.251648 0.669681 -0.000953 7 6 0 -4.246534 -0.701009 -0.001778 8 6 0 -2.408158 -2.443396 -0.002393 9 6 0 -1.092975 2.836273 0.001395 10 1 0 -3.183796 3.200767 0.001385 11 1 0 -5.107817 1.325366 -0.000609 12 1 0 -5.097900 -1.362916 -0.002712 13 6 0 -1.071779 -2.844234 -0.000901 14 1 0 -3.159821 -3.224319 -0.003431 15 7 0 -0.007415 2.004311 -0.000151 16 7 0 0.007540 -2.004196 0.002297 17 6 0 -0.694249 4.232662 0.001563 18 6 0 -0.662643 -4.237609 -0.001346 19 6 0 0.662540 4.237962 0.001960 20 6 0 1.072052 2.844164 -0.000412 21 1 0 -1.368078 5.076033 0.002317 22 6 0 1.093244 -2.835971 0.003335 23 6 0 0.694147 -4.232784 -0.000222 24 1 0 -1.330158 -5.085984 -0.003296 25 6 0 2.408363 2.443095 -0.001243 26 1 0 1.329760 5.086572 0.001744 27 6 0 2.426522 -2.424942 0.005876 28 1 0 1.367680 -5.076391 0.000304 29 6 0 2.885603 1.136420 -0.002533 30 1 0 3.160161 3.223888 -0.001860 31 6 0 2.893996 -1.114743 0.008381 32 1 0 3.184125 -3.200104 0.006932 33 7 0 2.110745 0.007570 -0.003798 34 6 0 4.246433 0.700653 -0.003993 35 6 0 4.251310 -0.670038 -0.004239 36 1 0 1.095052 0.003957 -0.004367 37 1 0 5.097800 1.362561 -0.003811 38 1 0 5.107478 -1.325722 -0.005671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2686058 0.2651017 0.1334213 Leave Link 202 at Sun Jun 11 19:07:45 2017, 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 430 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 1859.0197455325 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 Sun Jun 11 19:07:45 2017, 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= 430 RedAO= T NBF= 430 NBsUse= 430 1.00D-06 NBFU= 430 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 Sun Jun 11 19:07:46 2017, MaxMem= 67108864 cpu: 3.7 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Sun Jun 11 19:07:46 2017, MaxMem= 67108864 cpu: 0.4 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 11 19:07:47 2017, MaxMem= 67108864 cpu: 0.4 (Enter /usr/local/g09/l401.exe) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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= -988.773899540202 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 Sun Jun 11 19:07:50 2017, MaxMem= 67108864 cpu: 10.6 (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= 902808 IEndB= 902808 NGot= 67108864 MDV= 66408027 LenX= 66408027 LenY= 66222686 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. Symmetry not used in FoFCou. E= -988.054023246505 DIIS: error= 4.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -988.054023246505 IErMin= 1 ErrMin= 4.08D-02 ErrMax= 4.08D-02 EMaxC= 1.00D-01 BMatC= 3.67D-01 BMatP= 3.67D-01 IDIUse=3 WtCom= 5.92D-01 WtEn= 4.08D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 GapD= 0.118 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.23D-03 MaxDP=1.14D-01 OVMax= 1.25D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.10D-03 CP: 9.73D-01 E= -988.255024925075 Delta-E= -0.201001678570 Rises=F Damp=T DIIS: error= 9.81D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -988.255024925075 IErMin= 2 ErrMin= 9.81D-03 ErrMax= 9.81D-03 EMaxC= 1.00D-01 BMatC= 2.65D-02 BMatP= 3.67D-01 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.81D-02 Coeff-Com: -0.107D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.965D-01 0.110D+01 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=8.99D-04 MaxDP=2.84D-02 DE=-2.01D-01 OVMax= 8.52D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.12D-04 CP: 9.61D-01 1.09D+00 E= -988.428935221694 Delta-E= -0.173910296619 Rises=F Damp=F DIIS: error= 6.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -988.428935221694 IErMin= 3 ErrMin= 6.69D-03 ErrMax= 6.69D-03 EMaxC= 1.00D-01 BMatC= 1.49D-02 BMatP= 2.65D-02 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-02 Coeff-Com: -0.859D-01 0.497D+00 0.589D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.802D-01 0.464D+00 0.616D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.48D-04 MaxDP=2.83D-02 DE=-1.74D-01 OVMax= 5.67D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.73D-04 CP: 9.63D-01 1.19D+00 5.85D-01 E= -988.436516790934 Delta-E= -0.007581569240 Rises=F Damp=F DIIS: error= 5.73D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -988.436516790934 IErMin= 4 ErrMin= 5.73D-03 ErrMax= 5.73D-03 EMaxC= 1.00D-01 BMatC= 7.34D-03 BMatP= 1.49D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.73D-02 Coeff-Com: -0.288D-01 0.923D-01 0.417D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.366D+00 0.634D+00 Coeff: -0.272D-01 0.870D-01 0.414D+00 0.526D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=1.29D-02 DE=-7.58D-03 OVMax= 2.94D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 5.45D-05 CP: 9.62D-01 1.16D+00 7.50D-01 5.06D-01 E= -988.443981663141 Delta-E= -0.007464872207 Rises=F Damp=F DIIS: error= 7.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -988.443981663141 IErMin= 5 ErrMin= 7.50D-04 ErrMax= 7.50D-04 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 7.34D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.50D-03 Coeff-Com: -0.113D-01 0.292D-01 0.195D+00 0.279D+00 0.508D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.112D-01 0.289D-01 0.193D+00 0.277D+00 0.512D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=1.68D-03 DE=-7.46D-03 OVMax= 4.98D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.33D-05 CP: 9.62D-01 1.16D+00 7.45D-01 5.44D-01 5.99D-01 E= -988.444165007236 Delta-E= -0.000183344095 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -988.444165007236 IErMin= 6 ErrMin= 3.10D-04 ErrMax= 3.10D-04 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 1.99D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.261D-02 0.501D-02 0.527D-01 0.858D-01 0.293D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.895D-01 0.910D+00 Coeff: -0.260D-02 0.499D-02 0.525D-01 0.855D-01 0.293D+00 0.567D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=6.37D-04 DE=-1.83D-04 OVMax= 1.77D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 4.25D-06 CP: 9.61D-01 1.16D+00 7.48D-01 5.44D-01 6.80D-01 CP: 6.40D-01 E= -988.444188866837 Delta-E= -0.000023859601 Rises=F Damp=F DIIS: error= 9.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -988.444188866837 IErMin= 7 ErrMin= 9.23D-05 ErrMax= 9.23D-05 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 2.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.168D-02 0.219D-01 0.372D-01 0.145D+00 0.326D+00 Coeff-Com: 0.470D+00 Coeff: -0.105D-02 0.168D-02 0.219D-01 0.372D-01 0.145D+00 0.326D+00 Coeff: 0.470D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=1.84D-04 DE=-2.39D-05 OVMax= 2.53D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -988.444370750978 Delta-E= -0.000181884141 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -988.444370750978 IErMin= 1 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 5.96D-07 BMatP= 5.96D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=1.84D-04 DE=-1.82D-04 OVMax= 2.31D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -988.444371083535 Delta-E= -0.000000332558 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -988.444371083535 IErMin= 2 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 5.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D+00 0.682D+00 Coeff: 0.318D+00 0.682D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=8.02D-05 DE=-3.33D-07 OVMax= 3.05D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.01D+00 E= -988.444371097824 Delta-E= -0.000000014289 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -988.444371097824 IErMin= 3 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.489D+00 0.513D+00 Coeff: -0.178D-02 0.489D+00 0.513D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=4.77D-05 DE=-1.43D-08 OVMax= 2.04D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.01D+00 4.89D-01 E= -988.444371305158 Delta-E= -0.000000207333 Rises=F Damp=F DIIS: error= 8.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -988.444371305158 IErMin= 4 ErrMin= 8.12D-06 ErrMax= 8.12D-06 EMaxC= 1.00D-01 BMatC= 7.75D-09 BMatP= 2.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-02 0.318D+00 0.346D+00 0.343D+00 Coeff: -0.660D-02 0.318D+00 0.346D+00 0.343D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=1.74D-05 DE=-2.07D-07 OVMax= 7.10D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.61D-08 CP: 1.00D+00 1.01D+00 5.18D-01 3.63D-01 E= -988.444371315357 Delta-E= -0.000000010200 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -988.444371315357 IErMin= 5 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 7.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.151D+00 0.166D+00 0.203D+00 0.483D+00 Coeff: -0.381D-02 0.151D+00 0.166D+00 0.203D+00 0.483D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=3.06D-06 DE=-1.02D-08 OVMax= 1.36D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.97D-08 CP: 1.00D+00 1.01D+00 5.16D-01 4.33D-01 6.98D-01 E= -988.444371315685 Delta-E= -0.000000000328 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -988.444371315685 IErMin= 6 ErrMin= 3.56D-07 ErrMax= 3.56D-07 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.296D-01 0.325D-01 0.555D-01 0.292D+00 0.591D+00 Coeff: -0.103D-02 0.296D-01 0.325D-01 0.555D-01 0.292D+00 0.591D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=9.54D-07 DE=-3.28D-10 OVMax= 2.96D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.59D-09 CP: 1.00D+00 1.01D+00 5.16D-01 4.29D-01 8.05D-01 CP: 7.33D-01 E= -988.444371315714 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -988.444371315714 IErMin= 7 ErrMin= 7.58D-08 ErrMax= 7.58D-08 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 3.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04-0.439D-02-0.467D-02 0.169D-02 0.775D-01 0.267D+00 Coeff-Com: 0.663D+00 Coeff: -0.150D-04-0.439D-02-0.467D-02 0.169D-02 0.775D-01 0.267D+00 Coeff: 0.663D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.29D-09 MaxDP=1.68D-07 DE=-2.86D-11 OVMax= 5.74D-07 SCF Done: E(RPBE1PBE) = -988.444371316 A.U. after 14 cycles Convg = 0.5292D-08 -V/T = 2.0088 KE= 9.798671281963D+02 PE=-6.012836192129D+03 EE= 2.185504947085D+03 Leave Link 502 at Sun Jun 11 19:13:25 2017, MaxMem= 67108864 cpu: 999.3 (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 7.43D-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 Sun Jun 11 19:13:26 2017, MaxMem= 67108864 cpu: 1.0 (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 13411000000 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) 100 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: 400 roots to seek: 100 dimension of matrix: 39786 Iteration 1 Dimension 100 NMult 100 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 3 NPass= 3 NMax= 34. CISAX will form 34 AO SS matrices at one time. NMat= 34 NSing= 34. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 34 IRICut= 85 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. NMat= 34 NSing= 34. NMat= 32 NSing= 32. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 3 NPass= 3 NMax= 34. CISAX will form 34 AO SS matrices at one time. NMat= 34 NSing= 34. NMat= 34 NSing= 34. NMat= 32 NSing= 32. 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 6 was old state 7 New state 7 was old state 17 New state 8 was old state 18 New state 9 was old state 4 New state 10 was old state 9 New state 11 was old state 15 New state 12 was old state 16 New state 13 was old state 3 New state 14 was old state 10 New state 15 was old state 11 New state 16 was old state 13 New state 17 was old state 12 New state 18 was old state 14 New state 19 was old state 22 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 19 No map to state 25 Excitation Energies [eV] at current iteration: Root 1 : 2.424284665212268 Root 2 : 2.724100565708434 Root 3 : 3.668536287034693 Root 4 : 3.709044854692077 Root 5 : 3.942683799611244 Root 6 : 3.944629154075674 Root 7 : 4.267571689703770 Root 8 : 4.274841376592065 Root 9 : 4.278664778101391 Root 10 : 4.302073644418912 Root 11 : 4.336780111447418 Root 12 : 4.357918654510594 Root 13 : 4.368727060204582 Root 14 : 4.532326249434691 Root 15 : 4.544888897273672 Root 16 : 4.694714770364719 Root 17 : 4.803304955433484 Root 18 : 4.815424782418694 Root 19 : 4.984677697694976 Root 20 : 5.320274738857837 Root 21 : 5.553865774547660 Root 22 : 5.601389899588648 Root 23 : 5.640574162628103 Root 24 : 5.872793736571599 Root 25 : 6.166372399344072 Iteration 2 Dimension 150 NMult 150 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 3 NPass= 2 NMax= 25. CISAX will form 25 AO SS matrices at one time. NMat= 25 NSing= 25. NMat= 25 NSing= 25. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 3 NPass= 2 NMax= 25. CISAX will form 25 AO SS matrices at one time. NMat= 25 NSing= 25. NMat= 25 NSing= 25. Root 1 not converged, maximum delta is 0.020432944739583 Root 2 not converged, maximum delta is 0.039004098089467 New state 3 was old state 4 Root 3 not converged, maximum delta is 0.130629881902470 New state 4 was old state 3 Root 4 not converged, maximum delta is 0.051721485555026 New state 5 was old state 6 Root 5 not converged, maximum delta is 0.294962023691386 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.054972484215138 New state 7 was old state 9 Root 7 not converged, maximum delta is 0.335110767044654 New state 8 was old state 13 Root 8 not converged, maximum delta is 0.156635863885782 New state 9 was old state 10 Root 9 not converged, maximum delta is 0.083490946006991 New state 10 was old state 7 Root 10 not converged, maximum delta is 0.014453394287579 New state 11 was old state 8 Root 11 not converged, maximum delta is 0.055903126477664 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.025370986187143 New state 13 was old state 12 Root 13 not converged, maximum delta is 0.026265595286213 New state 14 was old state 15 Root 14 not converged, maximum delta is 0.064839495549571 New state 15 was old state 14 Root 15 not converged, maximum delta is 0.092925160570352 Root 16 not converged, maximum delta is 0.080036709121794 Root 17 not converged, maximum delta is 0.062377188905607 Root 18 not converged, maximum delta is 0.051815507083115 Root 19 not converged, maximum delta is 0.064230537000639 Root 20 not converged, maximum delta is 0.108642149584746 New state 21 was old state 23 Root 21 not converged, maximum delta is 0.169907702019550 New state 22 was old state 21 Root 22 not converged, maximum delta is 0.060310448755950 New state 23 was old state 22 Root 23 not converged, maximum delta is 0.158788763567453 Root 24 not converged, maximum delta is 0.141638150956306 Root 25 not converged, maximum delta is 0.050876965296041 Excitation Energies [eV] at current iteration: Root 1 : 2.322336852245562 Change is -0.101947812966706 Root 2 : 2.490745249846953 Change is -0.233355315861482 Root 3 : 3.421619480303765 Change is -0.287425374388312 Root 4 : 3.528070120678628 Change is -0.140466166356066 Root 5 : 3.602137642846583 Change is -0.342491511229091 Root 6 : 3.748986958918285 Change is -0.193696840692959 Root 7 : 3.899220992845719 Change is -0.379443785255673 Root 8 : 3.977512708594327 Change is -0.391214351610256 Root 9 : 4.220180572129651 Change is -0.081893072289260 Root 10 : 4.250507307561622 Change is -0.017064382142148 Root 11 : 4.258577097090708 Change is -0.016264279501358 Root 12 : 4.297551583512231 Change is -0.039228527935188 Root 13 : 4.315762528345366 Change is -0.042156126165228 Root 14 : 4.370624646020118 Change is -0.174264251253554 Root 15 : 4.437250581857994 Change is -0.095075667576696 Root 16 : 4.497244393461534 Change is -0.197470376903185 Root 17 : 4.618454174477189 Change is -0.184850780956296 Root 18 : 4.654471188215839 Change is -0.160953594202855 Root 19 : 4.843050494176226 Change is -0.141627203518750 Root 20 : 5.008835043959474 Change is -0.311439694898363 Root 21 : 5.369064003155324 Change is -0.271510159472779 Root 22 : 5.412087588639776 Change is -0.141778185907885 Root 23 : 5.452197162696891 Change is -0.149192736891757 Root 24 : 5.633390807460393 Change is -0.239402929111206 Root 25 : 6.139737197089637 Change is -0.026635202254435 Iteration 3 Dimension 200 NMult 200 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 3 NPass= 2 NMax= 25. CISAX will form 25 AO SS matrices at one time. NMat= 25 NSing= 25. NMat= 25 NSing= 25. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 3 NPass= 2 NMax= 25. CISAX will form 25 AO SS matrices at one time. NMat= 25 NSing= 25. NMat= 25 NSing= 25. Root 1 not converged, maximum delta is 0.002114782192424 Root 2 not converged, maximum delta is 0.002315927593376 Root 3 not converged, maximum delta is 0.010060142747054 Root 4 not converged, maximum delta is 0.002170026672477 Root 5 not converged, maximum delta is 0.017675744217536 Root 6 not converged, maximum delta is 0.003892809274012 Root 7 not converged, maximum delta is 0.010024959959428 Root 8 not converged, maximum delta is 0.008283446650719 Root 9 not converged, maximum delta is 0.002210236540723 Root 10 not converged, maximum delta is 0.001711721180835 Root 11 not converged, maximum delta is 0.001468960617532 Root 12 not converged, maximum delta is 0.002975821300111 Root 13 not converged, maximum delta is 0.003148153569715 Root 14 not converged, maximum delta is 0.003608177643801 Root 15 not converged, maximum delta is 0.005110093495825 Root 16 not converged, maximum delta is 0.003741651197569 Root 17 not converged, maximum delta is 0.004404929647921 Root 18 not converged, maximum delta is 0.002992280699769 Root 19 not converged, maximum delta is 0.004767705182366 Root 20 not converged, maximum delta is 0.007725714446789 Root 21 not converged, maximum delta is 0.022178730196237 Root 22 not converged, maximum delta is 0.003013546445982 Root 23 not converged, maximum delta is 0.010455694776680 Root 24 not converged, maximum delta is 0.007469821711959 Root 25 not converged, maximum delta is 0.012357629813089 Excitation Energies [eV] at current iteration: Root 1 : 2.319777638829780 Change is -0.002559213415782 Root 2 : 2.487103937041149 Change is -0.003641312805804 Root 3 : 3.410528801119856 Change is -0.011090679183908 Root 4 : 3.526522390382628 Change is -0.001547730295999 Root 5 : 3.583763272259185 Change is -0.018374370587398 Root 6 : 3.745489740986099 Change is -0.003497217932185 Root 7 : 3.889615129124913 Change is -0.009605863720806 Root 8 : 3.962140952667137 Change is -0.015371755927189 Root 9 : 4.218173179289312 Change is -0.002007392840340 Root 10 : 4.250029164803557 Change is -0.000478142758065 Root 11 : 4.258216325242040 Change is -0.000360771848668 Root 12 : 4.296001250921710 Change is -0.001550332590521 Root 13 : 4.313797628821333 Change is -0.001964899524033 Root 14 : 4.367297959644802 Change is -0.003326686375316 Root 15 : 4.432657965462255 Change is -0.004592616395740 Root 16 : 4.491942845871907 Change is -0.005301547589628 Root 17 : 4.613947692804325 Change is -0.004506481672863 Root 18 : 4.650411765852018 Change is -0.004059422363822 Root 19 : 4.839274854084879 Change is -0.003775640091347 Root 20 : 5.000614828298530 Change is -0.008220215660944 Root 21 : 5.353416208111789 Change is -0.015647795043534 Root 22 : 5.408709430599302 Change is -0.003378158040474 Root 23 : 5.447463538040129 Change is -0.004733624656762 Root 24 : 5.627810298477153 Change is -0.005580508983240 Root 25 : 6.139000314944375 Change is -0.000736882145263 Iteration 4 Dimension 250 NMult 250 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 3 NPass= 2 NMax= 25. CISAX will form 25 AO SS matrices at one time. NMat= 25 NSing= 25. NMat= 25 NSing= 25. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 3 NPass= 2 NMax= 25. CISAX will form 25 AO SS matrices at one time. NMat= 25 NSing= 25. NMat= 25 NSing= 25. 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 not converged, maximum delta is 0.002892000783543 Excitation Energies [eV] at current iteration: Root 1 : 2.319719723160449 Change is -0.000057915669331 Root 2 : 2.487030762858957 Change is -0.000073174182192 Root 3 : 3.410258634995118 Change is -0.000270166124738 Root 4 : 3.526486104291413 Change is -0.000036286091215 Root 5 : 3.583280253979233 Change is -0.000483018279952 Root 6 : 3.745386753468498 Change is -0.000102987517601 Root 7 : 3.889185515617535 Change is -0.000429613507378 Root 8 : 3.961710775066464 Change is -0.000430177600674 Root 9 : 4.218114284082003 Change is -0.000058895207308 Root 10 : 4.250008058277897 Change is -0.000021106525661 Root 11 : 4.258207072733901 Change is -0.000009252508139 Root 12 : 4.295902054113054 Change is -0.000099196808655 Root 13 : 4.313651999148551 Change is -0.000145629672782 Root 14 : 4.367201292185347 Change is -0.000096667459455 Root 15 : 4.432537405191015 Change is -0.000120560271240 Root 16 : 4.491752757493341 Change is -0.000190088378566 Root 17 : 4.613737237983084 Change is -0.000210454821242 Root 18 : 4.650253022400631 Change is -0.000158743451387 Root 19 : 4.839135044884117 Change is -0.000139809200763 Root 20 : 5.000172384903525 Change is -0.000442443395005 Root 21 : 5.352963066467780 Change is -0.000453141644010 Root 22 : 5.408572500081453 Change is -0.000136930517848 Root 23 : 5.447233879490704 Change is -0.000229658549425 Root 24 : 5.627534424201754 Change is -0.000275874275401 Root 25 : 6.138956285543332 Change is -0.000044029401043 Iteration 5 Dimension 252 NMult 252 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. 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. Excitation Energies [eV] at current iteration: Root 1 : 2.319719723126575 Change is -0.000000000033874 Root 2 : 2.487030762167673 Change is -0.000000000691284 Root 3 : 3.410258634983418 Change is -0.000000000011701 Root 4 : 3.526486104260859 Change is -0.000000000030554 Root 5 : 3.583280248541282 Change is -0.000000005437951 Root 6 : 3.745386753311168 Change is -0.000000000157330 Root 7 : 3.889185497896015 Change is -0.000000017721520 Root 8 : 3.961710775025365 Change is -0.000000000041099 Root 9 : 4.218114284074671 Change is -0.000000000007332 Root 10 : 4.250008054034089 Change is -0.000000004243808 Root 11 : 4.258207011962390 Change is -0.000000060771511 Root 12 : 4.295902054098269 Change is -0.000000000014785 Root 13 : 4.313651999138928 Change is -0.000000000009623 Root 14 : 4.367201290829096 Change is -0.000000001356251 Root 15 : 4.432537404997052 Change is -0.000000000193963 Root 16 : 4.491752734848979 Change is -0.000000022644361 Root 17 : 4.613737237508088 Change is -0.000000000474995 Root 18 : 4.650253022355024 Change is -0.000000000045608 Root 19 : 4.839135043105936 Change is -0.000000001778180 Root 20 : 5.000172384766285 Change is -0.000000000137240 Root 21 : 5.352963064676511 Change is -0.000000001791269 Root 22 : 5.408572500048849 Change is -0.000000000032605 Root 23 : 5.447233879158944 Change is -0.000000000331760 Root 24 : 5.627534424187049 Change is -0.000000000014704 Root 25 : 6.138953873638999 Change is -0.000002411904333 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 0.0114 0.0005 0.0001 0.0001 0.0000 2 -0.0011 -0.0129 -0.0004 0.0002 0.0000 3 2.4344 0.0095 0.0000 5.9264 0.4951 4 -0.0001 -0.0164 -0.0007 0.0003 0.0000 5 0.0117 -3.0063 0.0007 9.0381 0.7934 6 -0.0003 -0.0004 0.0004 0.0000 0.0000 7 -0.0063 1.9823 -0.0001 3.9295 0.3744 8 2.7697 0.0096 -0.0001 7.6715 0.7446 9 -0.0007 -0.0011 -0.0005 0.0000 0.0000 10 0.0162 0.0001 0.0004 0.0003 0.0000 11 -0.0065 0.0042 0.0000 0.0001 0.0000 12 -0.0040 0.0202 -0.0001 0.0004 0.0000 13 -0.0043 -0.0037 -0.1251 0.0157 0.0017 14 0.0006 -0.0069 -0.0026 0.0001 0.0000 15 0.0009 0.0001 0.0009 0.0000 0.0000 16 0.0043 -1.0617 -0.0002 1.1272 0.1240 17 -0.0142 0.0001 -0.0002 0.0002 0.0000 18 -1.0262 -0.0044 -0.0004 1.0531 0.1200 19 0.0003 0.0000 -0.0001 0.0000 0.0000 20 -0.0007 -0.0006 0.0006 0.0000 0.0000 21 0.0002 0.0001 0.0008 0.0000 0.0000 22 1.0097 0.0037 -0.0001 1.0195 0.1351 23 0.0000 0.0000 -0.0018 0.0000 0.0000 24 0.0002 -0.0005 0.0010 0.0000 0.0000 25 0.0006 -0.0224 0.0000 0.0005 0.0001 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0054 -0.0001 0.0000 0.0000 0.0002 2 0.0001 -0.0021 0.0001 0.0000 0.0000 3 -0.2852 -0.0011 0.0000 0.0813 0.4325 4 0.0000 0.0020 0.0001 0.0000 0.0000 5 -0.0015 0.3791 0.0000 0.1437 0.7275 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0009 -0.2683 0.0000 0.0720 0.3357 8 -0.3830 -0.0013 0.0000 0.1467 0.6717 9 0.0001 0.0002 0.0000 0.0000 0.0000 10 -0.0024 0.0000 -0.0001 0.0000 0.0000 11 0.0010 -0.0006 0.0000 0.0000 0.0000 12 0.0006 -0.0030 0.0000 0.0000 0.0000 13 0.0006 0.0006 0.0366 0.0013 0.0056 14 -0.0001 0.0011 0.0008 0.0000 0.0000 15 -0.0001 0.0000 -0.0002 0.0000 0.0000 16 -0.0007 0.1669 0.0000 0.0279 0.1125 17 0.0023 0.0000 0.0000 0.0000 0.0000 18 0.1689 0.0007 0.0001 0.0285 0.1112 19 0.0000 0.0000 0.0001 0.0000 0.0000 20 0.0001 0.0001 -0.0002 0.0000 0.0000 21 0.0000 0.0000 -0.0001 0.0000 0.0000 22 -0.1957 -0.0007 0.0000 0.0383 0.1284 23 0.0000 0.0000 0.0003 0.0000 0.0000 24 0.0000 0.0001 -0.0001 0.0000 0.0000 25 -0.0001 0.0049 0.0000 0.0000 0.0001 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0004 0.0005 2 -0.0001 -0.0005 -0.0005 3 0.0019 -0.0010 0.0004 4 0.0008 0.0006 -1.8307 5 0.0007 0.0028 0.0100 6 0.0002 0.0000 0.0002 7 -0.0014 -0.0012 -0.0006 8 0.0038 -0.0021 -0.0002 9 -0.0016 0.0001 -0.2091 10 -0.0008 0.1915 -0.0002 11 -0.0025 -0.0019 0.0003 12 0.5471 0.0020 -0.0527 13 0.0001 0.0005 0.0322 14 -0.0255 -0.0012 -1.1324 15 -0.0002 -0.0004 -0.0009 16 0.0089 0.0026 0.0031 17 0.0001 -0.0011 -0.0003 18 -0.0008 0.0015 0.0003 19 -0.0001 -0.0002 0.8794 20 -0.0007 0.0011 0.0004 21 -0.0005 0.0007 -0.0008 22 0.0010 -0.0006 -0.0001 23 -0.0003 -0.0002 -0.8650 24 0.0009 0.0005 -1.3564 25 -0.0002 0.0006 0.0107 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 -0.0002 0.0040 -0.0028 0.0003 Total R(velocity) tensor for State= 1 1 2 3 1 -0.172818D-03 0.121997D-01 0.117137D-01 2 -0.538083D-04 0.398209D-02 0.286690D-02 3 0.103208D-04 -0.228734D-03 -0.282353D-02 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.393879D-02 0.281776D-02 -0.368847D-04 2 -0.241053D-03 -0.283218D-02 0.798076D-05 3 0.122243D-01 0.117130D-01 -0.120861D-03 2 0.0068 -0.0002 0.0009 0.0025 Total R(velocity) tensor for State= 2 1 2 3 1 0.680691D-02 0.273925D-03 -0.219533D-02 2 -0.214963D-02 -0.223979D-03 -0.422580D-02 3 0.234762D-04 0.266257D-04 0.911349D-03 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 -0.220243D-03 -0.421545D-02 -0.217819D-02 2 0.273076D-04 0.915938D-03 0.220201D-04 3 0.245956D-03 -0.221458D-02 0.679859D-02 3 0.0047 -2.0965 -0.9374 -1.0097 Total R(velocity) tensor for State= 3 1 2 3 1 0.467300D-02 -0.119802D+01 0.255989D+00 2 0.816936D-02 -0.209646D+01 0.108592D+01 3 0.977700D-04 -0.219932D-01 -0.937404D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 -0.209114D+01 0.108588D+01 0.954526D-03 2 -0.203916D-01 -0.938404D+00 -0.511110D-03 3 -0.120565D+01 0.260480D+00 0.349849D-03 4 -0.3806 -0.4693 0.0051 -0.2816 Total R(velocity) tensor for State= 4 1 2 3 1 -0.380558D+00 0.285353D-03 0.635642D-01 2 -0.442954D-02 -0.469261D+00 0.111927D+02 3 -0.135693D-03 -0.212342D-03 0.508944D-02 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 -0.460267D+00 0.111928D+02 0.151823D-02 2 0.161433D-03 -0.394788D-02 0.786108D-04 3 0.389893D-04 0.105542D+00 -0.380516D+00 5 3.6194 -0.0068 2.0402 1.8843 Total R(velocity) tensor for State= 5 1 2 3 1 0.361937D+01 0.141561D-01 -0.690251D-01 2 -0.149222D+01 -0.683624D-02 -0.108120D+02 3 -0.124282D-02 0.183309D-03 0.204024D+01 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 -0.994139D-02 -0.108092D+02 -0.151180D+01 2 0.183220D-02 0.204897D+01 -0.912111D-03 3 0.558548D-03 -0.110249D+00 0.361374D+01 6 -0.0001 0.0001 0.0000 0.0000 Total R(velocity) tensor for State= 6 1 2 3 1 -0.812239D-04 0.323313D-01 0.440776D-01 2 -0.230654D-01 0.649821D-04 -0.280594D-01 3 -0.136099D-02 0.122115D-02 0.764482D-05 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.874738D-05 -0.282107D-01 -0.230819D-01 2 0.120806D-02 0.539872D-05 -0.133789D-02 3 0.323677D-01 0.439467D-01 -0.227431D-04 7 1.2606 -0.0034 0.2729 0.5100 Total R(velocity) tensor for State= 7 1 2 3 1 0.126056D+01 0.399263D-02 -0.856445D-01 2 -0.107865D+01 -0.344076D-02 -0.282917D+00 3 0.115130D-02 0.222784D-04 0.272883D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 0.360514D-03 -0.281769D+00 -0.108351D+01 2 0.237025D-03 0.273157D+00 0.146874D-02 3 -0.778555D-03 -0.872507D-01 0.125649D+01 8 0.0083 -4.2077 -2.9199 -2.3731 Total R(velocity) tensor for State= 8 1 2 3 1 0.827146D-02 -0.239644D+01 -0.201488D+00 2 0.145060D-01 -0.420767D+01 -0.565244D+00 3 -0.326885D-03 0.265956D-01 -0.291987D+01 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 -0.419915D+01 -0.563461D+00 -0.150921D-02 2 0.289760D-01 -0.291932D+01 -0.186396D-02 3 -0.241229D+01 -0.203298D+00 -0.789801D-03 9 -0.0058 0.0022 -0.0006 -0.0014 Total R(velocity) tensor for State= 9 1 2 3 1 -0.584280D-02 -0.157866D-03 0.178497D+00 2 0.555830D-03 0.218635D-02 -0.117809D+00 3 0.136403D-04 0.326425D-05 -0.551175D-03 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 0.208972D-02 -0.118477D+00 0.519334D-03 2 0.108654D-05 -0.556034D-03 0.161473D-04 3 0.149194D-04 0.178059D+00 -0.574131D-02 10 -0.0042 0.0042 0.0000 0.0000 Total R(velocity) tensor for State= 10 1 2 3 1 -0.422173D-02 0.989174D+00 -0.348641D-03 2 0.154275D-02 0.421307D-02 -0.344320D-01 3 -0.220509D-03 0.515564D-01 -0.779978D-05 R(velocity) tensor in inp. orien. for State= 10 1 2 3 1 0.529756D-03 -0.344317D-01 0.154109D-02 2 0.510015D-01 -0.208084D-04 -0.290887D-04 3 0.989219D+00 -0.127033D-02 -0.525401D-03 11 0.0024 -0.0038 -0.0037 -0.0017 Total R(velocity) tensor for State= 11 1 2 3 1 0.241170D-02 0.379549D-02 -0.101621D-01 2 -0.258855D-02 -0.381761D-02 -0.929929D-02 3 0.135632D-03 0.252873D-03 -0.368021D-02 R(velocity) tensor in inp. orien. for State= 11 1 2 3 1 -0.382925D-02 -0.925972D-02 -0.261690D-02 2 0.250373D-03 -0.366734D-02 0.135257D-03 3 0.376419D-02 -0.102031D-01 0.241047D-02 12 -0.0143 0.5295 0.8432 0.4528 Total R(velocity) tensor for State= 12 1 2 3 1 -0.143156D-01 -0.189724D-02 0.839096D-01 2 0.283205D+01 0.529547D+00 -0.278826D+00 3 -0.417287D-01 0.125615D-03 0.843159D+00 R(velocity) tensor in inp. orien. for State= 12 1 2 3 1 0.518755D+00 -0.280467D+00 0.283384D+01 2 0.541463D-03 0.843360D+00 -0.435261D-01 3 0.159593D-03 0.833437D-01 -0.372504D-02 13 3.0955 2.1530 0.0008 1.7498 Total R(velocity) tensor for State= 13 1 2 3 1 0.309554D+01 0.154796D-01 -0.532885D-01 2 0.410932D-01 0.215301D+01 -0.355114D-01 3 -0.952824D-02 -0.405131D-01 0.818222D-03 R(velocity) tensor in inp. orien. for State= 13 1 2 3 1 0.215275D+01 -0.370596D-01 0.375468D-01 2 -0.422102D-01 0.916796D-03 -0.114456D-01 3 0.118951D-01 -0.551663D-01 0.309570D+01 14 -2.4313 -1.6434 0.0038 -1.3569 Total R(velocity) tensor for State= 14 1 2 3 1 -0.243130D+01 -0.275817D-02 -0.301673D+00 2 0.419173D-01 -0.164337D+01 0.212428D+01 3 0.573056D-01 0.260244D-02 0.383854D-02 R(velocity) tensor in inp. orien. for State= 14 1 2 3 1 -0.164181D+01 0.212669D+01 0.460960D-01 2 0.370869D-02 0.226255D-02 0.586440D-01 3 -0.520075D-04 -0.292379D+00 -0.243128D+01 15 -0.0030 0.0038 0.0000 0.0003 Total R(velocity) tensor for State= 15 1 2 3 1 -0.297901D-02 0.435787D+00 -0.337748D-01 2 0.499118D+00 0.376503D-02 -0.389497D+00 3 -0.171578D-03 0.118781D-02 0.353966D-04 R(velocity) tensor in inp. orien. for State= 15 1 2 3 1 -0.351221D-04 -0.389648D+00 0.498911D+00 2 0.944048D-03 0.367054D-03 -0.567605D-03 3 0.435772D+00 -0.355777D-01 0.489485D-03 16 0.9595 -0.0095 0.9099 0.6200 Total R(velocity) tensor for State= 16 1 2 3 1 0.959501D+00 0.388463D-02 -0.300185D-03 2 -0.239990D+01 -0.954893D-02 -0.961861D+00 3 -0.204299D-02 -0.166418D-03 0.909931D+00 R(velocity) tensor in inp. orien. for State= 16 1 2 3 1 -0.136559D-02 -0.959774D+00 -0.240403D+01 2 0.572042D-03 0.910704D+00 -0.137974D-03 3 0.299102D-03 -0.391206D-02 0.950544D+00 17 -0.0004 0.0012 0.0001 0.0003 Total R(velocity) tensor for State= 17 1 2 3 1 -0.363435D-03 0.951541D-01 0.480470D-01 2 0.117906D-01 0.121175D-02 -0.631632D+00 3 -0.438424D-03 -0.779398D-01 0.101815D-03 R(velocity) tensor in inp. orien. for State= 17 1 2 3 1 0.243331D-03 -0.631813D+00 0.114400D-01 2 -0.779912D-01 0.645968D-03 -0.738381D-03 3 0.951514D-01 0.456137D-01 0.608334D-04 18 0.0034 -0.3980 -0.1484 -0.1810 Total R(velocity) tensor for State= 18 1 2 3 1 0.342060D-02 -0.778596D+00 -0.148565D+00 2 0.172064D-02 -0.398023D+00 0.116669D-01 3 -0.274408D-03 0.742829D-01 -0.148408D+00 R(velocity) tensor in inp. orien. for State= 18 1 2 3 1 -0.395048D+00 0.124189D-01 0.240410D-03 2 0.749189D-01 -0.148395D+00 -0.809331D-04 3 -0.780161D+00 -0.147978D+00 0.433029D-03 19 0.1292 0.0535 0.0000 0.0609 Total R(velocity) tensor for State= 19 1 2 3 1 0.129189D+00 -0.518572D-04 0.929684D-01 2 0.636834D-04 0.535077D-01 -0.277059D-02 3 -0.283818D-04 -0.541648D-04 -0.175728D-04 R(velocity) tensor in inp. orien. for State= 19 1 2 3 1 0.535062D-01 -0.316031D-02 -0.220523D-03 2 -0.968473D-04 -0.670843D-04 -0.100917D-03 3 -0.259756D-03 0.928852D-01 0.129240D+00 20 -0.0012 0.0010 0.0000 0.0000 Total R(velocity) tensor for State= 20 1 2 3 1 -0.115853D-02 0.215503D+00 0.157139D+00 2 0.231225D+00 0.101490D-02 0.191169D+00 3 0.261070D-02 -0.286913D-02 0.452312D-04 R(velocity) tensor in inp. orien. for State= 20 1 2 3 1 -0.501569D-03 0.190452D+00 0.231336D+00 2 -0.299938D-02 -0.195143D-03 0.241410D-02 3 0.215630D+00 0.157678D+00 0.598311D-03 21 -0.0033 0.0036 0.0000 0.0001 Total R(velocity) tensor for State= 21 1 2 3 1 -0.328830D-02 0.497959D+00 -0.902957D-01 2 0.454618D+00 0.362213D-02 -0.114794D+00 3 0.287852D-04 0.102860D-03 -0.260489D-04 R(velocity) tensor in inp. orien. for State= 21 1 2 3 1 -0.243174D-04 -0.114712D+00 0.454567D+00 2 -0.176556D-03 0.116987D-03 -0.335601D-03 3 0.497898D+00 -0.911229D-01 0.215113D-03 22 0.0015 -0.2789 -0.3919 -0.2231 Total R(velocity) tensor for State= 22 1 2 3 1 0.152752D-02 -0.417115D+00 -0.790173D-01 2 0.102159D-02 -0.278888D+00 -0.134534D+00 3 -0.409131D-05 0.147477D-02 -0.391919D+00 R(velocity) tensor in inp. orien. for State= 22 1 2 3 1 -0.277438D+00 -0.134330D+00 -0.943635D-04 2 0.161755D-02 -0.391768D+00 -0.218327D-03 3 -0.418219D+00 -0.794031D-01 -0.736147D-04 23 -0.8048 0.0105 0.0000 -0.2648 Total R(velocity) tensor for State= 23 1 2 3 1 -0.804831D+00 -0.214760D-02 0.152540D-01 2 -0.226041D-02 0.104577D-01 -0.608398D-03 3 -0.138436D-03 -0.741026D-04 0.721277D-05 R(velocity) tensor in inp. orien. for State= 23 1 2 3 1 0.104622D-01 -0.674140D-03 0.781474D-03 2 -0.824808D-04 0.000000D+00 0.312151D-03 3 0.906970D-03 0.157023D-01 -0.804827D+00 24 0.0047 0.5851 0.0001 0.1967 Total R(velocity) tensor for State= 24 1 2 3 1 0.472766D-02 -0.192243D-02 -0.351254D-02 2 -0.231037D-02 0.585130D+00 0.507400D+00 3 -0.219666D-05 0.143648D-03 0.125203D-03 R(velocity) tensor in inp. orien. for State= 24 1 2 3 1 0.585544D+00 0.506940D+00 0.139880D-03 2 -0.326079D-03 -0.280647D-03 -0.434989D-05 3 0.241965D-03 -0.162210D-02 0.471903D-02 25 0.0073 0.0000 0.0022 0.0032 Total R(velocity) tensor for State= 25 1 2 3 1 0.725064D-02 0.155442D-03 0.529145D-01 2 0.908879D-03 0.217924D-04 0.360252D-02 3 0.267526D-04 0.000000D+00 0.221081D-02 R(velocity) tensor in inp. orien. for State= 25 1 2 3 1 0.206534D-04 0.340630D-02 0.883821D-03 2 0.000000D+00 0.217837D-02 0.231938D-04 3 0.170909D-03 0.529246D-01 0.728422D-02 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 0.0002 -0.0002 0.0000 0.0000 0.0000 2 -0.0001 -0.0044 -0.0001 -0.0015 0.0000 3 -3.2480 0.0070 0.0000 -1.0803 -0.0023 4 0.0001 0.0065 -0.9600 -0.3178 -0.0007 5 -0.0059 5.9111 -0.0050 1.9667 0.0042 6 0.0000 0.0000 -0.0001 0.0000 0.0000 7 -0.0062 1.6222 0.0000 0.5386 0.0011 8 -7.5094 0.0139 0.0000 -2.4985 -0.0053 9 -0.0008 0.0001 -0.0767 -0.0258 -0.0001 10 0.0093 -0.0076 0.0001 0.0006 0.0000 11 -0.0113 0.0058 0.0000 -0.0018 0.0000 12 1.5397 -0.0282 -0.0032 0.5028 0.0011 13 0.0003 0.0012 2.8456 0.9490 0.0020 14 0.0116 -0.0057 -2.0516 -0.6819 -0.0014 15 0.0001 0.0000 0.0006 0.0002 0.0000 16 -0.0272 1.9795 0.0004 0.6509 0.0014 17 0.0010 0.0000 0.0000 0.0003 0.0000 18 -0.5688 0.0047 0.0001 -0.1880 -0.0004 19 0.0000 0.0000 0.0461 0.0154 0.0000 20 -0.0004 0.0005 -0.0002 0.0000 0.0000 21 0.0001 -0.0001 0.0004 0.0002 0.0000 22 -0.6881 0.0017 0.0000 -0.2288 -0.0005 23 0.0000 0.0000 -1.0912 -0.3637 -0.0008 24 -0.0001 0.0002 0.9205 0.3068 0.0007 25 0.0001 0.0096 0.0002 0.0033 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 -0.6942 0.0000 0.0000 0.6942 0.4628 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 -1.1397 0.0000 1.1397 0.7598 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 -0.5318 0.0000 0.5318 0.3545 8 -1.0608 0.0000 0.0000 1.0608 0.7072 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 -0.0001 0.0000 0.0001 0.0000 13 0.0000 0.0000 -0.0046 0.0046 0.0031 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 -0.1772 0.0000 0.1772 0.1181 17 0.0000 0.0000 0.0000 0.0000 0.0000 18 -0.1733 0.0000 0.0000 0.1733 0.1155 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 -0.1976 0.0000 0.0000 0.1976 0.1317 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 -0.0001 0.0000 0.0001 0.0001 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 2.3197 eV 534.48 nm f=0.0000 =0.000 80 -> 82 0.45551 81 -> 83 0.53767 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -988.359123181 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 2.4870 eV 498.52 nm f=0.0000 =0.000 80 -> 83 -0.47229 81 -> 82 0.52391 Excited State 3: Singlet-A 3.4103 eV 363.56 nm f=0.4951 =0.000 78 -> 83 -0.41193 80 -> 82 0.45448 81 -> 83 -0.35355 Excited State 4: Singlet-A 3.5265 eV 351.58 nm f=0.0000 =0.000 79 -> 83 0.69766 Excited State 5: Singlet-A 3.5833 eV 346.01 nm f=0.7934 =0.000 78 -> 82 0.28812 80 -> 83 0.47794 81 -> 82 0.44629 81 <- 82 -0.11467 Excited State 6: Singlet-A 3.7454 eV 331.03 nm f=0.0000 =0.000 79 -> 82 0.70326 Excited State 7: Singlet-A 3.8892 eV 318.79 nm f=0.3744 =0.000 76 -> 82 0.10890 78 -> 82 0.63927 80 -> 83 -0.22913 81 -> 82 -0.17167 Excited State 8: Singlet-A 3.9617 eV 312.96 nm f=0.7446 =0.000 78 -> 83 0.56724 80 -> 82 0.29977 81 -> 83 -0.30258 Excited State 9: Singlet-A 4.2181 eV 293.93 nm f=0.0000 =0.000 73 -> 82 0.13704 81 -> 84 0.68186 Excited State 10: Singlet-A 4.2500 eV 291.73 nm f=0.0000 =0.000 74 -> 84 0.10653 75 -> 83 0.69702 Excited State 11: Singlet-A 4.2582 eV 291.17 nm f=0.0000 =0.000 74 -> 83 0.69825 75 -> 84 0.10750 Excited State 12: Singlet-A 4.2959 eV 288.61 nm f=0.0000 =0.000 75 -> 82 0.70112 Excited State 13: Singlet-A 4.3137 eV 287.42 nm f=0.0017 =0.000 74 -> 82 0.70386 Excited State 14: Singlet-A 4.3672 eV 283.90 nm f=0.0000 =0.000 77 -> 82 0.69675 Excited State 15: Singlet-A 4.4325 eV 279.71 nm f=0.0000 =0.000 73 -> 83 -0.18590 77 -> 83 0.17786 80 -> 84 0.64689 Excited State 16: Singlet-A 4.4918 eV 276.03 nm f=0.1240 =0.000 76 -> 82 0.68917 Excited State 17: Singlet-A 4.6137 eV 268.73 nm f=0.0000 =0.000 77 -> 83 0.67756 80 -> 84 -0.18299 Excited State 18: Singlet-A 4.6503 eV 266.62 nm f=0.1200 =0.000 76 -> 83 0.69969 Excited State 19: Singlet-A 4.8391 eV 256.21 nm f=0.0000 =0.000 72 -> 83 0.42573 73 -> 82 0.55258 Excited State 20: Singlet-A 5.0002 eV 247.96 nm f=0.0000 =0.000 72 -> 82 -0.42064 73 -> 83 0.55149 80 -> 84 0.10383 Excited State 21: Singlet-A 5.3530 eV 231.62 nm f=0.0000 =0.000 72 -> 82 0.53580 73 -> 83 0.38345 80 -> 84 0.12685 81 -> 85 -0.21618 Excited State 22: Singlet-A 5.4086 eV 229.24 nm f=0.1351 =0.000 79 -> 84 0.69862 Excited State 23: Singlet-A 5.4472 eV 227.61 nm f=0.0000 =0.000 72 -> 83 0.47290 73 -> 82 -0.32613 78 -> 84 0.37228 80 -> 85 0.13208 Excited State 24: Singlet-A 5.6275 eV 220.32 nm f=0.0000 =0.000 72 -> 83 -0.23823 73 -> 82 0.21352 78 -> 84 0.58242 80 -> 85 -0.18698 Excited State 25: Singlet-A 6.1390 eV 201.96 nm f=0.0001 =0.000 74 -> 83 -0.10747 75 -> 84 0.68940 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 460. Leave Link 914 at Sun Jun 11 20:36:06 2017, MaxMem= 67108864 cpu: 14781.5 (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) (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 -- -14.43666 -14.43665 -14.37146 -14.37146 -10.28375 Alpha occ. eigenvalues -- -10.28373 -10.28372 -10.28365 -10.26395 -10.26394 Alpha occ. eigenvalues -- -10.26391 -10.26390 -10.24833 -10.24831 -10.24831 Alpha occ. eigenvalues -- -10.24829 -10.24749 -10.24746 -10.24678 -10.24675 Alpha occ. eigenvalues -- -10.23240 -10.23240 -10.23161 -10.23161 -1.01657 Alpha occ. eigenvalues -- -1.01517 -0.96608 -0.96357 -0.84183 -0.82012 Alpha occ. eigenvalues -- -0.81561 -0.81427 -0.80839 -0.77822 -0.77783 Alpha occ. eigenvalues -- -0.76321 -0.74024 -0.68110 -0.67268 -0.61711 Alpha occ. eigenvalues -- -0.61687 -0.60919 -0.60203 -0.59417 -0.58749 Alpha occ. eigenvalues -- -0.57100 -0.56254 -0.53210 -0.52113 -0.51303 Alpha occ. eigenvalues -- -0.50735 -0.47187 -0.45613 -0.45225 -0.45132 Alpha occ. eigenvalues -- -0.44793 -0.44302 -0.43912 -0.43660 -0.42908 Alpha occ. eigenvalues -- -0.42486 -0.41289 -0.40721 -0.40001 -0.38977 Alpha occ. eigenvalues -- -0.38834 -0.38668 -0.38188 -0.37516 -0.37322 Alpha occ. eigenvalues -- -0.33660 -0.29622 -0.28787 -0.27992 -0.27944 Alpha occ. eigenvalues -- -0.27713 -0.27501 -0.24962 -0.24465 -0.20353 Alpha occ. eigenvalues -- -0.19802 Alpha virt. eigenvalues -- -0.08205 -0.08087 -0.01916 0.05406 0.07166 Alpha virt. eigenvalues -- 0.07384 0.08647 0.09961 0.11854 0.12230 Alpha virt. eigenvalues -- 0.13040 0.13272 0.14461 0.14526 0.14887 Alpha virt. eigenvalues -- 0.15015 0.15373 0.15457 0.15881 0.17506 Alpha virt. eigenvalues -- 0.18301 0.18355 0.18602 0.19224 0.22051 Alpha virt. eigenvalues -- 0.22411 0.23134 0.23347 0.25368 0.25742 Alpha virt. eigenvalues -- 0.25886 0.27058 0.27817 0.29752 0.31192 Alpha virt. eigenvalues -- 0.32031 0.33560 0.34215 0.37090 0.38465 Alpha virt. eigenvalues -- 0.39547 0.41717 0.43277 0.44440 0.45384 Alpha virt. eigenvalues -- 0.45540 0.46010 0.46168 0.47369 0.51880 Alpha virt. eigenvalues -- 0.52071 0.52567 0.53416 0.53466 0.53809 Alpha virt. eigenvalues -- 0.54083 0.54834 0.55378 0.56496 0.57152 Alpha virt. eigenvalues -- 0.57378 0.57412 0.57704 0.58281 0.58301 Alpha virt. eigenvalues -- 0.58623 0.59370 0.60071 0.60114 0.60258 Alpha virt. eigenvalues -- 0.60984 0.61521 0.62960 0.63497 0.63590 Alpha virt. eigenvalues -- 0.63598 0.64174 0.64382 0.64570 0.65013 Alpha virt. eigenvalues -- 0.65594 0.66174 0.67781 0.68379 0.69305 Alpha virt. eigenvalues -- 0.69998 0.70242 0.73110 0.73896 0.77149 Alpha virt. eigenvalues -- 0.77219 0.77910 0.79232 0.80187 0.81241 Alpha virt. eigenvalues -- 0.81523 0.81776 0.82567 0.82652 0.82956 Alpha virt. eigenvalues -- 0.83621 0.83767 0.84231 0.85165 0.85378 Alpha virt. eigenvalues -- 0.86424 0.86495 0.86599 0.88489 0.90030 Alpha virt. eigenvalues -- 0.91267 0.91537 0.92205 0.92784 0.93407 Alpha virt. eigenvalues -- 0.94232 0.95150 0.95810 0.96769 0.97013 Alpha virt. eigenvalues -- 0.99558 0.99741 0.99913 1.01495 1.02550 Alpha virt. eigenvalues -- 1.03010 1.06716 1.08855 1.10934 1.12833 Alpha virt. eigenvalues -- 1.13520 1.14298 1.14837 1.17915 1.20856 Alpha virt. eigenvalues -- 1.21767 1.22399 1.22749 1.23066 1.23396 Alpha virt. eigenvalues -- 1.23913 1.24455 1.24802 1.25312 1.29459 Alpha virt. eigenvalues -- 1.29984 1.33369 1.33696 1.34089 1.34208 Alpha virt. eigenvalues -- 1.34443 1.35010 1.35242 1.35813 1.36271 Alpha virt. eigenvalues -- 1.36707 1.37146 1.37914 1.37989 1.38209 Alpha virt. eigenvalues -- 1.38522 1.40483 1.42875 1.43395 1.44089 Alpha virt. eigenvalues -- 1.46932 1.47341 1.48602 1.48831 1.50185 Alpha virt. eigenvalues -- 1.51844 1.51954 1.52354 1.61232 1.62440 Alpha virt. eigenvalues -- 1.63543 1.64650 1.65722 1.68939 1.71537 Alpha virt. eigenvalues -- 1.72195 1.72283 1.75068 1.76345 1.78540 Alpha virt. eigenvalues -- 1.79552 1.80187 1.82030 1.82203 1.82494 Alpha virt. eigenvalues -- 1.82767 1.83512 1.84482 1.85098 1.85174 Alpha virt. eigenvalues -- 1.87136 1.88308 1.90387 1.91230 1.91404 Alpha virt. eigenvalues -- 1.92876 1.93268 1.93774 1.94049 1.94265 Alpha virt. eigenvalues -- 1.95010 1.95828 1.96062 1.96494 2.01724 Alpha virt. eigenvalues -- 2.03260 2.04488 2.05599 2.09162 2.10165 Alpha virt. eigenvalues -- 2.10644 2.10850 2.11732 2.13067 2.13869 Alpha virt. eigenvalues -- 2.14935 2.15425 2.16350 2.16486 2.16506 Alpha virt. eigenvalues -- 2.16694 2.20114 2.21236 2.21889 2.22310 Alpha virt. eigenvalues -- 2.25162 2.25461 2.26318 2.27442 2.27995 Alpha virt. eigenvalues -- 2.29000 2.31032 2.31536 2.35059 2.36843 Alpha virt. eigenvalues -- 2.37019 2.38045 2.39376 2.40238 2.40599 Alpha virt. eigenvalues -- 2.40771 2.42314 2.42626 2.43232 2.44591 Alpha virt. eigenvalues -- 2.45065 2.45358 2.47094 2.49343 2.50054 Alpha virt. eigenvalues -- 2.50309 2.51088 2.52605 2.52915 2.53243 Alpha virt. eigenvalues -- 2.53273 2.54145 2.56944 2.57023 2.58437 Alpha virt. eigenvalues -- 2.61064 2.61652 2.61815 2.61950 2.63761 Alpha virt. eigenvalues -- 2.63955 2.64391 2.66066 2.67587 2.69936 Alpha virt. eigenvalues -- 2.74409 2.74717 2.74865 2.75304 2.76136 Alpha virt. eigenvalues -- 2.76365 2.76494 2.76762 2.77834 2.79069 Alpha virt. eigenvalues -- 2.79433 2.81043 2.82427 2.82809 2.85201 Alpha virt. eigenvalues -- 2.85261 2.88602 2.91190 2.91801 2.92054 Alpha virt. eigenvalues -- 2.94602 2.97882 3.02112 3.02662 3.05701 Alpha virt. eigenvalues -- 3.07464 3.09750 3.12081 3.12824 3.14234 Alpha virt. eigenvalues -- 3.16642 3.18283 3.24525 3.27737 3.30154 Alpha virt. eigenvalues -- 3.30851 3.31277 3.34989 3.36157 3.37256 Alpha virt. eigenvalues -- 3.53445 3.55753 3.58545 3.64412 3.73394 Alpha virt. eigenvalues -- 3.73865 3.74329 3.75303 3.76616 3.77964 Alpha virt. eigenvalues -- 4.09519 4.11686 4.13954 4.16714 4.16777 Alpha virt. eigenvalues -- 4.19274 4.21360 4.23692 4.26064 4.29855 Alpha virt. eigenvalues -- 4.33178 4.40479 4.41176 4.46895 4.50835 Alpha virt. eigenvalues -- 4.51411 4.53984 4.57642 4.69348 4.72397 Alpha virt. eigenvalues -- 4.80733 4.83203 4.83641 4.85780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.996328 0.303336 0.355979 0.355943 -0.064889 -0.077978 2 H 0.303336 0.328238 -0.017568 -0.017569 -0.008896 0.004827 3 C 0.355979 -0.017568 4.608495 -0.077868 0.443927 0.477579 4 C 0.355943 -0.017569 -0.077868 4.608500 0.002302 -0.048161 5 C -0.064889 -0.008896 0.443927 0.002302 5.193703 -0.060441 6 C -0.077978 0.004827 0.477579 -0.048161 -0.060441 4.986544 7 C -0.077957 0.004829 -0.048163 0.477569 0.009258 0.525152 8 C -0.064894 -0.008897 0.002301 0.443926 -0.000513 0.009256 9 C -0.012085 -0.000474 -0.023043 0.000299 0.447945 0.004225 10 H 0.003927 -0.000032 -0.035855 -0.000079 0.375294 -0.005150 11 H 0.004782 -0.000059 -0.035411 0.003401 -0.003145 0.381233 12 H 0.004784 -0.000059 0.003402 -0.035409 -0.000110 -0.030775 13 C -0.012086 -0.000472 0.000299 -0.023041 0.000013 -0.000339 14 H 0.003927 -0.000032 -0.000079 -0.035849 0.000004 0.000092 15 N -0.011938 0.028823 -0.002400 0.000553 -0.081448 0.000254 16 N -0.011937 0.028823 0.000553 -0.002399 0.000047 -0.000060 17 C 0.000018 0.000287 0.007224 0.000008 -0.065247 -0.000180 18 C 0.000018 0.000287 0.000008 0.007224 0.000000 0.000002 19 C -0.000032 0.000143 -0.000193 0.000000 0.009824 0.000005 20 C 0.000279 -0.000232 -0.000044 -0.000005 0.004353 -0.000002 21 H 0.000001 -0.000005 -0.000047 0.000000 -0.002027 -0.000001 22 C 0.000279 -0.000232 -0.000005 -0.000044 0.000000 0.000000 23 C -0.000032 0.000143 0.000000 -0.000193 0.000000 0.000000 24 H 0.000001 -0.000005 0.000000 -0.000047 0.000000 0.000000 25 C 0.000025 -0.000211 -0.000012 0.000000 -0.000634 0.000000 26 H 0.000000 -0.000001 0.000001 0.000000 -0.000104 0.000000 27 C 0.000025 -0.000211 0.000000 -0.000012 0.000000 0.000000 28 H 0.000000 -0.000001 0.000000 0.000001 0.000000 0.000000 29 C -0.000023 0.000137 0.000007 0.000000 -0.000012 0.000000 30 H 0.000000 -0.000001 0.000000 0.000000 0.000007 0.000000 31 C -0.000023 0.000137 0.000000 0.000007 0.000000 0.000000 32 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 33 N -0.000005 -0.001217 -0.000023 -0.000023 0.000025 0.000000 34 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 35 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 36 H -0.001215 0.009041 0.000137 0.000137 -0.000211 -0.000001 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 N -0.077957 -0.064894 -0.012085 0.003927 0.004782 0.004784 2 H 0.004829 -0.008897 -0.000474 -0.000032 -0.000059 -0.000059 3 C -0.048163 0.002301 -0.023043 -0.035855 -0.035411 0.003402 4 C 0.477569 0.443926 0.000299 -0.000079 0.003401 -0.035409 5 C 0.009258 -0.000513 0.447945 0.375294 -0.003145 -0.000110 6 C 0.525152 0.009256 0.004225 -0.005150 0.381233 -0.030775 7 C 4.986652 -0.060437 -0.000339 0.000093 -0.030768 0.381221 8 C -0.060437 5.193735 0.000013 0.000004 -0.000110 -0.003143 9 C -0.000339 0.000013 4.600794 -0.029969 0.000054 0.000003 10 H 0.000093 0.000004 -0.029969 0.554531 0.002548 -0.000006 11 H -0.030768 -0.000110 0.000054 0.002548 0.538533 -0.001982 12 H 0.381221 -0.003143 0.000003 -0.000006 -0.001982 0.538568 13 C 0.004222 0.447950 0.000000 0.000000 0.000003 0.000054 14 H -0.005146 0.375291 0.000000 0.000000 -0.000006 0.002547 15 N -0.000060 0.000047 0.449548 0.003507 0.000002 0.000000 16 N 0.000254 -0.081452 -0.000052 0.000000 0.000000 0.000002 17 C 0.000002 0.000000 0.427808 -0.006251 0.000003 0.000000 18 C -0.000180 -0.065252 0.000000 0.000000 0.000000 0.000003 19 C 0.000000 0.000000 -0.068246 0.000041 0.000000 0.000000 20 C 0.000000 0.000000 -0.064615 -0.000006 0.000000 0.000000 21 H 0.000000 0.000000 -0.033326 0.002889 0.000000 0.000000 22 C -0.000002 0.004354 0.000000 0.000000 0.000000 0.000000 23 C 0.000005 0.009824 0.000000 0.000000 0.000000 0.000000 24 H -0.000001 -0.002027 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.004348 0.000007 0.000000 0.000000 26 H 0.000000 0.000000 0.004145 -0.000008 0.000000 0.000000 27 C 0.000000 -0.000634 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 -0.000104 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 -0.000043 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 -0.000006 0.000000 0.000000 0.000000 31 C 0.000000 -0.000012 -0.000005 0.000000 0.000000 0.000000 32 H 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 33 N 0.000000 0.000025 0.000279 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 35 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000001 -0.000211 -0.000232 -0.000001 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 13 14 15 16 17 18 1 N -0.012086 0.003927 -0.011938 -0.011937 0.000018 0.000018 2 H -0.000472 -0.000032 0.028823 0.028823 0.000287 0.000287 3 C 0.000299 -0.000079 -0.002400 0.000553 0.007224 0.000008 4 C -0.023041 -0.035849 0.000553 -0.002399 0.000008 0.007224 5 C 0.000013 0.000004 -0.081448 0.000047 -0.065247 0.000000 6 C -0.000339 0.000092 0.000254 -0.000060 -0.000180 0.000002 7 C 0.004222 -0.005146 -0.000060 0.000254 0.000002 -0.000180 8 C 0.447950 0.375291 0.000047 -0.081452 0.000000 -0.065252 9 C 0.000000 0.000000 0.449548 -0.000052 0.427808 0.000000 10 H 0.000000 0.000000 0.003507 0.000000 -0.006251 0.000000 11 H 0.000003 -0.000006 0.000002 0.000000 0.000003 0.000000 12 H 0.000054 0.002547 0.000000 0.000002 0.000000 0.000003 13 C 4.600756 -0.029971 -0.000052 0.449558 0.000000 0.427798 14 H -0.029971 0.554524 0.000000 0.003507 0.000000 -0.006252 15 N -0.000052 0.000000 7.086919 -0.001160 -0.089221 0.000000 16 N 0.449558 0.003507 -0.001160 7.086980 0.000000 -0.089219 17 C 0.000000 0.000000 -0.089221 0.000000 5.042591 0.000000 18 C 0.427798 -0.006252 0.000000 -0.089219 0.000000 5.042627 19 C 0.000000 0.000000 -0.089215 0.000000 0.557599 0.000000 20 C 0.000000 0.000000 0.449461 -0.000052 -0.068263 0.000000 21 H 0.000000 0.000000 0.004824 0.000000 0.367504 0.000000 22 C -0.064607 -0.000006 -0.000052 0.449433 0.000000 -0.068259 23 C -0.068251 0.000041 0.000000 -0.089216 0.000000 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-0.068259 0.557589 0.367503 19 C 5.042743 0.427744 -0.030881 0.000000 0.000000 0.000000 20 C 0.427744 4.601033 0.004144 0.000000 0.000000 0.000000 21 H -0.030881 0.004144 0.560293 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.601054 0.427730 0.004143 23 C 0.000000 0.000000 0.000000 0.427730 5.042751 -0.030879 24 H 0.000000 0.000000 0.000000 0.004143 -0.030879 0.560289 25 C -0.065186 0.447968 -0.000104 0.000013 0.000000 0.000000 26 H 0.367482 -0.033299 -0.001072 0.000000 0.000000 0.000000 27 C 0.000000 0.000013 0.000000 0.447972 -0.065181 -0.000104 28 H 0.000000 0.000000 0.000000 -0.033298 0.367483 -0.001072 29 C 0.007211 -0.023047 0.000001 0.000299 0.000008 0.000000 30 H -0.006243 -0.029962 -0.000008 0.000000 0.000000 0.000000 31 C 0.000008 0.000300 0.000000 -0.023040 0.007211 0.000001 32 H 0.000000 0.000000 0.000000 -0.029961 -0.006244 -0.000008 33 N 0.000018 -0.012081 0.000000 -0.012098 0.000018 0.000000 34 C -0.000180 0.004223 0.000000 -0.000340 0.000002 0.000000 35 C 0.000002 -0.000339 0.000000 0.004235 -0.000181 0.000000 36 H 0.000287 -0.000475 -0.000001 -0.000480 0.000287 -0.000001 37 H 0.000003 0.000054 0.000000 0.000003 0.000000 0.000000 38 H 0.000000 0.000003 0.000000 0.000055 0.000003 0.000000 25 26 27 28 29 30 1 N 0.000025 0.000000 0.000025 0.000000 -0.000023 0.000000 2 H -0.000211 -0.000001 -0.000211 -0.000001 0.000137 -0.000001 3 C -0.000012 0.000001 0.000000 0.000000 0.000007 0.000000 4 C 0.000000 0.000000 -0.000012 0.000001 0.000000 0.000000 5 C -0.000634 -0.000104 0.000000 0.000000 -0.000012 0.000007 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 -0.000634 -0.000104 0.000000 0.000000 9 C 0.004348 0.004145 0.000000 0.000000 -0.000043 -0.000006 10 H 0.000007 -0.000008 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.004348 0.004145 -0.000005 0.000000 14 H 0.000000 0.000000 0.000007 -0.000008 0.000000 0.000000 15 N -0.081440 0.004822 0.000047 0.000000 -0.002405 0.003507 16 N 0.000047 0.000000 -0.081437 0.004822 0.000554 0.000000 17 C 0.009820 -0.030875 0.000000 0.000000 -0.000192 0.000040 18 C 0.000000 0.000000 0.009819 -0.030877 0.000000 0.000000 19 C -0.065186 0.367482 0.000000 0.000000 0.007211 -0.006243 20 C 0.447968 -0.033299 0.000013 0.000000 -0.023047 -0.029962 21 H -0.000104 -0.001072 0.000000 0.000000 0.000001 -0.000008 22 C 0.000013 0.000000 0.447972 -0.033298 0.000299 0.000000 23 C 0.000000 0.000000 -0.065181 0.367483 0.000008 0.000000 24 H 0.000000 0.000000 -0.000104 -0.001072 0.000000 0.000000 25 C 5.193669 -0.002019 -0.000515 0.000000 0.443899 0.375283 26 H -0.002019 0.560286 0.000000 0.000000 -0.000047 0.002884 27 C -0.000515 0.000000 5.193744 -0.002019 0.002303 0.000004 28 H 0.000000 0.000000 -0.002019 0.560284 0.000000 0.000000 29 C 0.443899 -0.000047 0.002303 0.000000 4.608638 -0.035848 30 H 0.375283 0.002884 0.000004 0.000000 -0.035848 0.554512 31 C 0.002297 0.000000 0.443884 -0.000047 -0.077932 -0.000079 32 H 0.000004 0.000000 0.375308 0.002884 -0.000079 0.000000 33 N -0.064881 0.000001 -0.064901 0.000001 0.356004 0.003927 34 C -0.060456 -0.000001 0.009280 0.000000 0.477704 -0.005151 35 C 0.009270 0.000000 -0.060511 -0.000001 -0.048221 0.000092 36 H -0.008897 -0.000005 -0.008897 -0.000005 -0.017564 -0.000032 37 H -0.003141 0.000000 -0.000111 0.000000 -0.035409 0.002547 38 H -0.000110 0.000000 -0.003147 0.000000 0.003404 -0.000006 31 32 33 34 35 36 1 N -0.000023 0.000000 -0.000005 0.000000 0.000000 -0.001215 2 H 0.000137 -0.000001 -0.001217 -0.000001 -0.000001 0.009041 3 C 0.000000 0.000000 -0.000023 0.000000 0.000000 0.000137 4 C 0.000007 0.000000 -0.000023 0.000000 0.000000 0.000137 5 C 0.000000 0.000000 0.000025 0.000000 0.000000 -0.000211 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 8 C -0.000012 0.000007 0.000025 0.000000 0.000000 -0.000211 9 C -0.000005 0.000000 0.000279 -0.000002 0.000000 -0.000232 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C -0.000043 -0.000006 0.000279 0.000000 -0.000002 -0.000232 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 15 N 0.000553 0.000000 -0.011938 0.000254 -0.000060 0.028838 16 N -0.002413 0.003507 -0.011951 -0.000060 0.000254 0.028841 17 C 0.000000 0.000000 -0.000032 0.000005 0.000000 0.000143 18 C -0.000192 0.000040 -0.000032 0.000000 0.000005 0.000143 19 C 0.000008 0.000000 0.000018 -0.000180 0.000002 0.000287 20 C 0.000300 0.000000 -0.012081 0.004223 -0.000339 -0.000475 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 22 C -0.023040 -0.029961 -0.012098 -0.000340 0.004235 -0.000480 23 C 0.007211 -0.006244 0.000018 0.000002 -0.000181 0.000287 24 H 0.000001 -0.000008 0.000000 0.000000 0.000000 -0.000001 25 C 0.002297 0.000004 -0.064881 -0.060456 0.009270 -0.008897 26 H 0.000000 0.000000 0.000001 -0.000001 0.000000 -0.000005 27 C 0.443884 0.375308 -0.064901 0.009280 -0.060511 -0.008897 28 H -0.000047 0.002884 0.000001 0.000000 -0.000001 -0.000005 29 C -0.077932 -0.000079 0.356004 0.477704 -0.048221 -0.017564 30 H -0.000079 0.000000 0.003927 -0.005151 0.000092 -0.000032 31 C 4.608280 -0.035880 0.356147 -0.048144 0.477702 -0.017574 32 H -0.035880 0.554572 0.003931 0.000094 -0.005161 -0.000032 33 N 0.356147 0.003931 6.995866 -0.077968 -0.077985 0.303307 34 C -0.048144 0.000094 -0.077968 4.986829 0.524924 0.004828 35 C 0.477702 -0.005161 -0.077985 0.524924 4.986588 0.004824 36 H -0.017574 -0.000032 0.303307 0.004828 0.004824 0.328198 37 H 0.003404 -0.000006 0.004783 0.381213 -0.030767 -0.000059 38 H -0.035417 0.002549 0.004778 -0.030772 0.381267 -0.000059 37 38 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 C 0.000000 0.000000 14 H 0.000000 0.000000 15 N 0.000002 0.000000 16 N 0.000000 0.000002 17 C 0.000000 0.000000 18 C 0.000000 0.000000 19 C 0.000003 0.000000 20 C 0.000054 0.000003 21 H 0.000000 0.000000 22 C 0.000003 0.000055 23 C 0.000000 0.000003 24 H 0.000000 0.000000 25 C -0.003141 -0.000110 26 H 0.000000 0.000000 27 C -0.000111 -0.003147 28 H 0.000000 0.000000 29 C -0.035409 0.003404 30 H 0.002547 -0.000006 31 C 0.003404 -0.035417 32 H -0.000006 0.002549 33 N 0.004783 0.004778 34 C 0.381213 -0.030772 35 C -0.030767 0.381267 36 H -0.000059 -0.000059 37 H 0.538574 -0.001983 38 H -0.001983 0.538480 Mulliken atomic charges: 1 1 N -0.694558 2 H 0.347131 3 C 0.340797 4 C 0.340828 5 C -0.199021 6 C -0.166080 7 C -0.166202 8 C -0.199047 9 C 0.292976 10 H 0.134518 11 H 0.140923 12 H 0.140900 13 C 0.293004 14 H 0.134521 15 N -0.690572 16 N -0.690601 17 C -0.152789 18 C -0.152803 19 C -0.152934 20 C 0.292846 21 H 0.127815 22 C 0.292854 23 C -0.152918 24 H 0.127817 25 C -0.199045 26 H 0.127810 27 C -0.199074 28 H 0.127812 29 C 0.340658 30 H 0.134533 31 C 0.340870 32 H 0.134482 33 N -0.694255 34 C -0.166282 35 C -0.165936 36 H 0.347178 37 H 0.140891 38 H 0.140954 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.347427 3 C 0.340797 4 C 0.340828 5 C -0.064504 6 C -0.025157 7 C -0.025302 8 C -0.064526 9 C 0.292976 13 C 0.293004 15 N -0.690572 16 N -0.690601 17 C -0.024974 18 C -0.024986 19 C -0.025124 20 C 0.292846 22 C 0.292854 23 C -0.025106 25 C -0.064513 27 C -0.064592 29 C 0.340658 31 C 0.340870 33 N -0.347077 34 C -0.025391 35 C -0.024982 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 7576.1046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= 0.0000 Z= -0.0013 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.7943 YY= -115.1718 ZZ= -144.5809 XY= 0.0350 XZ= 0.0144 YZ= 0.0072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.7213 YY= 6.3439 ZZ= -23.0652 XY= 0.0350 XZ= 0.0144 YZ= 0.0072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0400 YYY= 0.0024 ZZZ= -0.0015 XYY= -0.0174 XXY= -0.0043 XXZ= -0.0580 XZZ= 0.0065 YZZ= -0.0018 YYZ= -0.0215 XYZ= -0.0805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4465.8028 YYYY= -4616.8085 ZZZZ= -146.1066 XXXY= -0.4334 XXXZ= -0.2128 YYYX= 1.0965 YYYZ= 0.2574 ZZZX= -0.0113 ZZZY= -0.0194 XXYY= -1451.2797 XXZZ= -978.4830 YYZZ= -970.9621 XXYZ= 0.0676 YYXZ= 0.1372 ZZXY= 0.0110 N-N= 1.859019745532D+03 E-N=-6.012836210272D+03 KE= 9.798671281963D+02 Leave Link 601 at Sun Jun 11 20:36:07 2017, MaxMem= 67108864 cpu: 1.2 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C20H14N4\LMC\11-Jun-2017\0\ \#PBE1PBE TD(NStates=25) 6-31G**\\porfirina d2h optimizada al nivel MP 2|4-31G(d,p)\\0,1\N\H,1,1.0157\C,1,1.3692,2,124.67\C,1,1.3692,2,124.67 ,3,179.97,0\C,3,1.3911,1,125.47,2,0.03,0\C,3,1.4289,1,106.71,2,179.97, 0\C,6,1.3707,3,107.96,1,0.03,0\C,4,1.3911,1,125.47,2,0.03,0\C,5,1.3952 ,3,126.77,1,0.03,0\H,5,1.0839,3,116.02,1,179.97,0\H,6,1.0784,3,124.38, 1,179.97,0\H,7,1.0784,6,127.65,3,179.97,0\C,8,1.3952,4,126.77,1,0.03,0 \H,8,1.0839,4,116.02,1,179.97,0\N,9,1.3677,5,125.41,3,0.03,0\N,13,1.36 77,8,125.41,4,0.03,0\C,9,1.4522,5,123.06,3,179.97,0\C,13,1.4522,8,123. 06,4,179.97,0\C,17,1.3568,9,106.16,5,179.97,0\C,15,1.3677,9,104.65,5,1 79.97,0\H,17,1.0795,9,125.44,5,0.03,0\C,16,1.3677,13,104.65,8,179.97,0 \C,18,1.3568,13,106.16,8,179.97,0\H,18,1.0795,13,125.44,8,0.03,0\C,20, 1.3952,15,125.41,9,179.97,0\H,19,1.0795,17,128.4,9,179.97,0\C,22,1.395 2,16,125.41,13,179.97,0\H,23,1.0795,18,128.4,13,179.97,0\C,25,1.3911,2 0,126.77,15,0.03,0\H,25,1.0839,20,117.21,15,179.97,0\C,27,1.3911,22,12 6.77,16,0.03,0\H,27,1.0839,22,117.21,16,179.97,0\N,29,1.3692,25,125.47 ,20,0.03,0\C,29,1.4289,25,127.82,20,179.97,0\C,34,1.3707,29,107.96,25, 179.97,0\H,33,1.0157,29,124.67,25,0.03,0\H,34,1.0784,29,124.38,25,0.03 ,0\H,35,1.0784,34,127.65,29,179.97,0\\Version=EM64L-G09RevA.01\State=1 -A\HF=-988.4443713\RMSD=5.292e-09\PG=C01 [X(C20H14N4)]\\@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 4 hours 23 minutes 20.2 seconds. File lengths (MBytes): RWF= 996 Int= 0 D2E= 0 Chk= 159 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 20:36:07 2017.