Entering Gaussian System, Link 0=g09 Input=021-porfirina.com Output=021-porfirina.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-2633.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= 2634. 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 7-May-2014 ****************************************** %chk=021-porfirina Default route: MaxDisk=10GB ------------------------------- #rhf 4-31G** MP2 scf=direct opt ------------------------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------- Porphirine ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 r2 C 1 r3 2 a3 H 1 r4 2 a4 3 d4 0 N 2 r5 1 a5 3 d5 0 C 2 r6 1 a6 3 d6 0 C 3 r7 1 a7 2 d7 0 N 3 r8 1 a8 2 d8 0 C 6 r9 2 a9 1 d9 0 C 9 r6 6 a10 2 d10 0 C 7 r11 3 a11 1 d11 0 C 8 r12 3 a12 1 d12 0 H 5 r13 2 a13 1 d13 0 H 6 r14 2 a14 1 d14 0 H 7 r15 3 a15 1 d15 0 C 10 r2 9 a16 6 d16 0 C 12 r17 8 a17 3 d17 0 H 9 r14 6 a14 2 d18 0 H 11 r19 7 a19 3 d19 0 C 16 r3 10 a3 9 d20 0 C 17 r21 12 a21 8 d21 0 H 16 r4 10 a4 9 d22 0 H 17 r23 12 a23 8 d23 0 N 20 r8 16 a8 10 d24 0 C 20 r7 16 a7 10 d25 0 N 21 r26 17 a26 12 d26 0 C 21 r27 17 a27 12 d27 0 C 24 r12 20 a12 16 d28 0 C 25 r11 20 a11 16 d29 0 C 26 r26 21 a30 17 d30 0 C 27 r31 21 a31 17 d31 0 H 26 r32 21 a32 17 d32 0 H 25 r15 20 a15 16 d33 0 H 27 r34 21 a34 17 d34 0 C 28 r17 24 a17 20 d17 0 H 29 r19 25 a19 20 d36 0 H 31 r34 27 a37 21 d37 0 H 35 r23 28 a23 24 d23 0 Variables: r2 1.455 r3 1.34 a3 127.67 r4 1.085 a4 114.41 d4 180. r5 1.383 a5 124.22 d5 0. r6 1.382 a6 128.6 d6 180. r7 1.483 a7 125.37 d7 180. r8 1.447 a8 125.94 d8 0. r9 1.4 a9 108.1 d9 180. a10 108.1 d10 0. r11 1.323 a11 107.1 d11 180. r12 1.318 a12 104.74 d12 180. r13 1.025 a13 125.25 d13 0. r14 1.078 a14 125.17 d14 0. r15 1.08 a15 124. d15 0. a16 128.59 d16 180. r17 1.463 a17 125.3 d17 180. d18 180. r19 1.079 a19 128.94 d19 180. d20 180. r21 1.339 a21 125.03 d21 0. d22 0. r23 1.079 a23 116.69 d23 180. d24 0. d25 180. r26 1.402 a26 127.05 d26 0. r27 1.487 a27 128.21 d27 180. d28 180. d29 180. a30 111.5 d30 180. r31 1.325 a31 109.51 d31 180. r32 1.019 a32 124.26 d32 0. d33 0. r34 1.08 a34 122.73 d34 0. d36 180. a37 127.76 d37 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.455 estimate D2E/DX2 ! ! R2 R(1,3) 1.34 estimate D2E/DX2 ! ! R3 R(1,4) 1.085 estimate D2E/DX2 ! ! R4 R(2,5) 1.383 estimate D2E/DX2 ! ! R5 R(2,6) 1.382 estimate D2E/DX2 ! ! R6 R(3,7) 1.483 estimate D2E/DX2 ! ! R7 R(3,8) 1.447 estimate D2E/DX2 ! ! R8 R(5,10) 1.3836 estimate D2E/DX2 ! ! R9 R(5,13) 1.025 estimate D2E/DX2 ! ! R10 R(6,9) 1.4 estimate D2E/DX2 ! ! R11 R(6,14) 1.078 estimate D2E/DX2 ! ! R12 R(7,11) 1.323 estimate D2E/DX2 ! ! R13 R(7,15) 1.08 estimate D2E/DX2 ! ! R14 R(8,12) 1.318 estimate D2E/DX2 ! ! R15 R(9,10) 1.382 estimate D2E/DX2 ! ! R16 R(9,18) 1.078 estimate D2E/DX2 ! ! R17 R(10,16) 1.455 estimate D2E/DX2 ! ! R18 R(11,12) 1.4899 estimate D2E/DX2 ! ! R19 R(11,19) 1.079 estimate D2E/DX2 ! ! R20 R(12,17) 1.463 estimate D2E/DX2 ! ! R21 R(16,20) 1.34 estimate D2E/DX2 ! ! R22 R(16,22) 1.085 estimate D2E/DX2 ! ! R23 R(17,21) 1.339 estimate D2E/DX2 ! ! R24 R(17,23) 1.079 estimate D2E/DX2 ! ! R25 R(20,24) 1.447 estimate D2E/DX2 ! ! R26 R(20,25) 1.483 estimate D2E/DX2 ! ! R27 R(21,26) 1.402 estimate D2E/DX2 ! ! R28 R(21,27) 1.487 estimate D2E/DX2 ! ! R29 R(24,28) 1.318 estimate D2E/DX2 ! ! R30 R(25,29) 1.323 estimate D2E/DX2 ! ! R31 R(25,33) 1.08 estimate D2E/DX2 ! ! R32 R(26,30) 1.402 estimate D2E/DX2 ! ! R33 R(26,32) 1.019 estimate D2E/DX2 ! ! R34 R(27,31) 1.325 estimate D2E/DX2 ! ! R35 R(27,34) 1.08 estimate D2E/DX2 ! ! R36 R(28,29) 1.4899 estimate D2E/DX2 ! ! R37 R(28,35) 1.463 estimate D2E/DX2 ! ! R38 R(29,36) 1.079 estimate D2E/DX2 ! ! R39 R(30,31) 1.4868 estimate D2E/DX2 ! ! R40 R(30,35) 1.3376 estimate D2E/DX2 ! ! R41 R(31,37) 1.08 estimate D2E/DX2 ! ! R42 R(35,38) 1.079 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.67 estimate D2E/DX2 ! ! A2 A(2,1,4) 114.41 estimate D2E/DX2 ! ! A3 A(3,1,4) 117.92 estimate D2E/DX2 ! ! A4 A(1,2,5) 124.22 estimate D2E/DX2 ! ! A5 A(1,2,6) 128.6 estimate D2E/DX2 ! ! A6 A(5,2,6) 107.18 estimate D2E/DX2 ! ! A7 A(1,3,7) 125.37 estimate D2E/DX2 ! ! A8 A(1,3,8) 125.94 estimate D2E/DX2 ! ! A9 A(7,3,8) 108.69 estimate D2E/DX2 ! ! A10 A(2,5,10) 109.4571 estimate D2E/DX2 ! ! A11 A(2,5,13) 125.25 estimate D2E/DX2 ! ! A12 A(10,5,13) 125.2929 estimate D2E/DX2 ! ! A13 A(2,6,9) 108.1 estimate D2E/DX2 ! ! A14 A(2,6,14) 125.17 estimate D2E/DX2 ! ! A15 A(9,6,14) 126.73 estimate D2E/DX2 ! ! A16 A(3,7,11) 107.1 estimate D2E/DX2 ! ! A17 A(3,7,15) 124.0 estimate D2E/DX2 ! ! A18 A(11,7,15) 128.9 estimate D2E/DX2 ! ! A19 A(3,8,12) 104.74 estimate D2E/DX2 ! ! A20 A(6,9,10) 108.1 estimate D2E/DX2 ! ! A21 A(6,9,18) 125.17 estimate D2E/DX2 ! ! A22 A(10,9,18) 126.73 estimate D2E/DX2 ! ! A23 A(5,10,9) 107.1629 estimate D2E/DX2 ! ! A24 A(5,10,16) 124.2471 estimate D2E/DX2 ! ! A25 A(9,10,16) 128.59 estimate D2E/DX2 ! ! A26 A(7,11,12) 106.8606 estimate D2E/DX2 ! ! A27 A(7,11,19) 128.94 estimate D2E/DX2 ! ! A28 A(12,11,19) 124.1994 estimate D2E/DX2 ! ! A29 A(8,12,11) 112.6094 estimate D2E/DX2 ! ! A30 A(8,12,17) 125.3 estimate D2E/DX2 ! ! A31 A(11,12,17) 122.0906 estimate D2E/DX2 ! ! A32 A(10,16,20) 127.67 estimate D2E/DX2 ! ! A33 A(10,16,22) 114.41 estimate D2E/DX2 ! ! A34 A(20,16,22) 117.92 estimate D2E/DX2 ! ! A35 A(12,17,21) 125.03 estimate D2E/DX2 ! ! A36 A(12,17,23) 116.69 estimate D2E/DX2 ! ! A37 A(21,17,23) 118.28 estimate D2E/DX2 ! ! A38 A(16,20,24) 125.94 estimate D2E/DX2 ! ! A39 A(16,20,25) 125.37 estimate D2E/DX2 ! ! A40 A(24,20,25) 108.69 estimate D2E/DX2 ! ! A41 A(17,21,26) 127.05 estimate D2E/DX2 ! ! A42 A(17,21,27) 128.21 estimate D2E/DX2 ! ! A43 A(26,21,27) 104.74 estimate D2E/DX2 ! ! A44 A(20,24,28) 104.74 estimate D2E/DX2 ! ! A45 A(20,25,29) 107.1 estimate D2E/DX2 ! ! A46 A(20,25,33) 124.0 estimate D2E/DX2 ! ! A47 A(29,25,33) 128.9 estimate D2E/DX2 ! ! A48 A(21,26,30) 111.5 estimate D2E/DX2 ! ! A49 A(21,26,32) 124.26 estimate D2E/DX2 ! ! A50 A(30,26,32) 124.24 estimate D2E/DX2 ! ! A51 A(21,27,31) 109.51 estimate D2E/DX2 ! ! A52 A(21,27,34) 122.73 estimate D2E/DX2 ! ! A53 A(31,27,34) 127.76 estimate D2E/DX2 ! ! A54 A(24,28,29) 112.6094 estimate D2E/DX2 ! ! A55 A(24,28,35) 125.3 estimate D2E/DX2 ! ! A56 A(29,28,35) 122.0906 estimate D2E/DX2 ! ! A57 A(25,29,28) 106.8606 estimate D2E/DX2 ! ! A58 A(25,29,36) 128.94 estimate D2E/DX2 ! ! A59 A(28,29,36) 124.1994 estimate D2E/DX2 ! ! A60 A(26,30,31) 104.7572 estimate D2E/DX2 ! ! A61 A(26,30,35) 127.02 estimate D2E/DX2 ! ! A62 A(31,30,35) 128.2228 estimate D2E/DX2 ! ! A63 A(27,31,30) 109.4928 estimate D2E/DX2 ! ! A64 A(27,31,37) 127.76 estimate D2E/DX2 ! ! A65 A(30,31,37) 122.7472 estimate D2E/DX2 ! ! A66 A(28,35,30) 125.05 estimate D2E/DX2 ! ! A67 A(28,35,38) 116.69 estimate D2E/DX2 ! ! A68 A(30,35,38) 118.26 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,3,7) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,3,8) 0.0 estimate D2E/DX2 ! ! D7 D(4,1,3,7) 0.0 estimate D2E/DX2 ! ! D8 D(4,1,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,5,10) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,5,13) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,5,10) 0.0 estimate D2E/DX2 ! ! D12 D(6,2,5,13) 180.0 estimate D2E/DX2 ! ! D13 D(1,2,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,6,14) 0.0 estimate D2E/DX2 ! ! D15 D(5,2,6,9) 0.0 estimate D2E/DX2 ! ! D16 D(5,2,6,14) 180.0 estimate D2E/DX2 ! ! D17 D(1,3,7,11) 180.0 estimate D2E/DX2 ! ! D18 D(1,3,7,15) 0.0 estimate D2E/DX2 ! ! D19 D(8,3,7,11) 0.0 estimate D2E/DX2 ! ! D20 D(8,3,7,15) 180.0 estimate D2E/DX2 ! ! D21 D(1,3,8,12) 180.0 estimate D2E/DX2 ! ! D22 D(7,3,8,12) 0.0 estimate D2E/DX2 ! ! D23 D(2,5,10,9) 0.0 estimate D2E/DX2 ! ! D24 D(2,5,10,16) 180.0 estimate D2E/DX2 ! ! D25 D(13,5,10,9) 180.0 estimate D2E/DX2 ! ! D26 D(13,5,10,16) 0.0 estimate D2E/DX2 ! ! D27 D(2,6,9,10) 0.0 estimate D2E/DX2 ! ! D28 D(2,6,9,18) 180.0 estimate D2E/DX2 ! ! D29 D(14,6,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(14,6,9,18) 0.0 estimate D2E/DX2 ! ! D31 D(3,7,11,12) 0.0 estimate D2E/DX2 ! ! D32 D(3,7,11,19) 180.0 estimate D2E/DX2 ! ! D33 D(15,7,11,12) 180.0 estimate D2E/DX2 ! ! D34 D(15,7,11,19) 0.0 estimate D2E/DX2 ! ! D35 D(3,8,12,11) 0.0 estimate D2E/DX2 ! ! D36 D(3,8,12,17) 180.0 estimate D2E/DX2 ! ! D37 D(6,9,10,5) 0.0 estimate D2E/DX2 ! ! D38 D(6,9,10,16) 180.0 estimate D2E/DX2 ! ! D39 D(18,9,10,5) 180.0 estimate D2E/DX2 ! ! D40 D(18,9,10,16) 0.0 estimate D2E/DX2 ! ! D41 D(5,10,16,20) 0.0 estimate D2E/DX2 ! ! D42 D(5,10,16,22) 180.0 estimate D2E/DX2 ! ! D43 D(9,10,16,20) 180.0 estimate D2E/DX2 ! ! D44 D(9,10,16,22) 0.0 estimate D2E/DX2 ! ! D45 D(7,11,12,8) 0.0 estimate D2E/DX2 ! ! D46 D(7,11,12,17) 180.0 estimate D2E/DX2 ! ! D47 D(19,11,12,8) 180.0 estimate D2E/DX2 ! ! D48 D(19,11,12,17) 0.0 estimate D2E/DX2 ! ! D49 D(8,12,17,21) 0.0 estimate D2E/DX2 ! ! D50 D(8,12,17,23) 180.0 estimate D2E/DX2 ! ! D51 D(11,12,17,21) 180.0 estimate D2E/DX2 ! ! D52 D(11,12,17,23) 0.0 estimate D2E/DX2 ! ! D53 D(10,16,20,24) 0.0 estimate D2E/DX2 ! ! D54 D(10,16,20,25) 180.0 estimate D2E/DX2 ! ! D55 D(22,16,20,24) 180.0 estimate D2E/DX2 ! ! D56 D(22,16,20,25) 0.0 estimate D2E/DX2 ! ! D57 D(12,17,21,26) 0.0 estimate D2E/DX2 ! ! D58 D(12,17,21,27) 180.0 estimate D2E/DX2 ! ! D59 D(23,17,21,26) 180.0 estimate D2E/DX2 ! ! D60 D(23,17,21,27) 0.0 estimate D2E/DX2 ! ! D61 D(16,20,24,28) 180.0 estimate D2E/DX2 ! ! D62 D(25,20,24,28) 0.0 estimate D2E/DX2 ! ! D63 D(16,20,25,29) 180.0 estimate D2E/DX2 ! ! D64 D(16,20,25,33) 0.0 estimate D2E/DX2 ! ! D65 D(24,20,25,29) 0.0 estimate D2E/DX2 ! ! D66 D(24,20,25,33) 180.0 estimate D2E/DX2 ! ! D67 D(17,21,26,30) 180.0 estimate D2E/DX2 ! ! D68 D(17,21,26,32) 0.0 estimate D2E/DX2 ! ! D69 D(27,21,26,30) 0.0 estimate D2E/DX2 ! ! D70 D(27,21,26,32) 180.0 estimate D2E/DX2 ! ! D71 D(17,21,27,31) 180.0 estimate D2E/DX2 ! ! D72 D(17,21,27,34) 0.0 estimate D2E/DX2 ! ! D73 D(26,21,27,31) 0.0 estimate D2E/DX2 ! ! D74 D(26,21,27,34) 180.0 estimate D2E/DX2 ! ! D75 D(20,24,28,29) 0.0 estimate D2E/DX2 ! ! D76 D(20,24,28,35) 180.0 estimate D2E/DX2 ! ! D77 D(20,25,29,28) 0.0 estimate D2E/DX2 ! ! D78 D(20,25,29,36) 180.0 estimate D2E/DX2 ! ! D79 D(33,25,29,28) 180.0 estimate D2E/DX2 ! ! D80 D(33,25,29,36) 0.0 estimate D2E/DX2 ! ! D81 D(21,26,30,31) 0.0 estimate D2E/DX2 ! ! D82 D(21,26,30,35) 180.0 estimate D2E/DX2 ! ! D83 D(32,26,30,31) 180.0 estimate D2E/DX2 ! ! D84 D(32,26,30,35) 0.0 estimate D2E/DX2 ! ! D85 D(21,27,31,30) 0.0 estimate D2E/DX2 ! ! D86 D(21,27,31,37) 180.0 estimate D2E/DX2 ! ! D87 D(34,27,31,30) 180.0 estimate D2E/DX2 ! ! D88 D(34,27,31,37) 0.0 estimate D2E/DX2 ! ! D89 D(24,28,29,25) 0.0 estimate D2E/DX2 ! ! D90 D(24,28,29,36) 180.0 estimate D2E/DX2 ! ! D91 D(35,28,29,25) 180.0 estimate D2E/DX2 ! ! D92 D(35,28,29,36) 0.0 estimate D2E/DX2 ! ! D93 D(24,28,35,30) 0.0 estimate D2E/DX2 ! ! D94 D(24,28,35,38) 180.0 estimate D2E/DX2 ! ! D95 D(29,28,35,30) 180.0 estimate D2E/DX2 ! ! D96 D(29,28,35,38) 0.0 estimate D2E/DX2 ! ! D97 D(26,30,31,27) 0.0 estimate D2E/DX2 ! ! D98 D(26,30,31,37) 180.0 estimate D2E/DX2 ! ! D99 D(35,30,31,27) 180.0 estimate D2E/DX2 ! ! D100 D(35,30,31,37) 0.0 estimate D2E/DX2 ! ! D101 D(26,30,35,28) 0.0 estimate D2E/DX2 ! ! D102 D(26,30,35,38) 180.0 estimate D2E/DX2 ! ! D103 D(31,30,35,28) 180.0 estimate D2E/DX2 ! ! D104 D(31,30,35,38) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 224 maximum allowed number of steps= 228. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.455000 3 6 0 1.060668 0.000000 -0.818891 4 1 0 -0.988014 0.000000 -0.448391 5 7 0 1.143581 0.000000 2.232761 6 6 0 -1.080061 0.000000 2.317202 7 6 0 1.001153 0.000000 -2.300696 8 7 0 2.448867 0.000000 -0.410585 9 6 0 -0.589771 0.000000 3.628543 10 6 0 0.791017 0.000000 3.570671 11 6 0 2.249037 0.000000 -2.740145 12 6 0 3.130249 0.000000 -1.538789 13 1 0 2.103482 0.000000 1.873295 14 1 0 -2.115100 0.000000 2.015907 15 1 0 0.082277 0.000000 -2.868206 16 6 0 1.745391 0.000000 4.668940 17 6 0 4.589376 0.000000 -1.645172 18 1 0 -1.197718 0.000000 4.518758 19 1 0 2.609924 0.000000 -3.757004 20 6 0 3.083142 0.000000 4.591337 21 6 0 5.435663 0.000000 -0.607521 22 1 0 1.293726 0.000000 5.655461 23 1 0 5.002639 0.000000 -2.641894 24 7 0 3.863169 0.000000 3.372580 25 6 0 4.010175 0.000000 5.748877 26 7 0 5.102427 0.000000 0.754300 27 6 0 6.922441 0.000000 -0.633214 28 6 0 5.117512 0.000000 3.777239 29 6 0 5.240354 0.000000 5.262063 30 6 0 6.247359 0.000000 1.563458 31 6 0 7.386466 0.000000 0.607877 32 1 0 4.148021 0.000000 1.111328 33 1 0 3.688830 0.000000 6.779962 34 1 0 7.490592 0.000000 -1.551693 35 6 0 6.288676 0.000000 2.900458 36 1 0 6.179746 0.000000 5.792896 37 1 0 8.417831 0.000000 0.928322 38 1 0 7.254394 0.000000 3.381737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455000 0.000000 3 C 1.340000 2.509103 0.000000 4 H 1.085000 2.144544 2.081915 0.000000 5 N 2.508585 1.383000 3.052778 3.425240 0.000000 6 C 2.556552 1.382000 3.797078 2.767124 2.225245 7 C 2.509086 3.886845 1.483000 2.718054 4.535694 8 N 2.483049 3.078532 1.447000 3.437089 2.948058 9 C 3.676160 2.252136 4.743798 4.096338 2.225470 10 C 3.657239 2.258710 4.397836 4.395202 1.383584 11 C 3.544935 4.759980 2.259079 3.966186 5.094293 12 C 3.488026 4.331423 2.191213 4.260170 4.262796 13 H 2.816713 2.144669 2.887097 3.866209 1.025000 14 H 2.921905 2.188211 4.256946 2.709813 3.265889 15 H 2.869386 4.323989 2.270890 2.645945 5.210204 16 C 4.984515 3.657294 5.530382 5.801601 2.509411 17 C 4.875342 5.538360 3.624157 5.704345 5.187665 18 H 4.674795 3.289551 5.795758 4.971574 3.272227 19 H 4.574580 5.828953 3.321551 4.887952 6.166639 20 C 5.530474 4.397996 5.775895 6.478670 3.053650 21 C 5.469508 5.813813 4.380098 6.425647 5.146763 22 H 5.801548 4.395179 6.478545 6.516390 3.425992 23 H 5.657385 6.466138 4.343095 6.379606 6.217281 24 N 5.128194 4.312909 5.042067 6.175256 2.948787 25 C 7.009357 5.875277 7.199664 7.961659 4.536566 26 N 5.157881 5.150315 4.337136 6.208054 4.225909 27 C 6.951342 7.230548 5.864713 7.912613 6.450506 28 C 6.360539 5.619761 6.130447 7.425186 4.263512 29 C 7.426346 6.477271 7.378873 8.449961 5.095118 30 C 6.440023 6.248300 5.707657 7.509870 5.147477 31 C 7.411437 7.434884 6.484703 8.440830 6.450880 32 H 4.294313 4.162233 3.641084 5.367641 3.206910 33 H 7.718508 6.477862 8.040510 8.609411 5.211078 34 H 7.649622 8.071504 6.471546 8.550089 7.389630 35 C 6.925323 6.452658 6.416044 8.010305 5.188238 36 H 8.470354 7.550272 8.361859 9.504233 6.167457 37 H 8.468865 8.434292 7.561786 9.506064 7.390283 38 H 8.003897 7.505901 7.483817 9.088848 6.217892 6 7 8 9 10 6 C 0.000000 7 C 5.065218 0.000000 8 N 4.460287 2.380839 0.000000 9 C 1.400000 6.138967 5.054491 0.000000 10 C 2.252136 5.875126 4.312640 1.382000 0.000000 11 C 6.054721 1.323000 2.338115 6.972734 6.477053 12 C 5.709236 2.261316 1.318000 6.367092 5.619482 13 H 3.214343 4.317098 2.309849 3.214732 2.145611 14 H 1.078000 5.323918 5.168913 2.219735 3.295877 15 H 5.314083 1.080000 3.411839 6.531415 6.477765 16 C 3.676119 7.009259 5.128006 2.556444 1.455000 17 C 6.916858 3.647609 2.471029 7.391592 6.452329 18 H 2.204699 7.165193 6.131559 1.078000 2.203165 19 H 7.107177 2.170018 3.350292 8.048872 7.550049 20 C 4.743833 7.199639 5.041977 3.797007 2.509103 21 C 7.142035 4.746759 2.993281 7.365466 6.247402 22 H 4.096198 7.961535 6.175052 2.766940 2.144544 23 H 7.848049 4.016006 3.391237 8.401989 7.505579 24 N 5.054636 6.354306 4.038885 4.460290 3.078532 25 C 6.138966 8.593593 6.354263 5.065108 3.886845 26 N 6.376976 5.114045 2.897989 6.376707 5.149777 27 C 8.529068 6.151597 4.479110 8.636892 7.434178 28 C 6.367230 7.340688 4.965836 5.709219 4.331423 29 C 6.972794 8.669841 6.322289 6.054647 4.759980 30 C 7.366086 6.515701 4.280816 7.142193 5.813826 31 C 8.637353 7.016553 5.041542 8.529055 7.230359 32 H 5.365349 4.641625 2.281084 5.364983 4.161471 33 H 6.531352 9.470057 7.296676 5.313932 4.323989 34 H 9.403427 6.532520 5.169247 9.598287 8.433440 35 C 7.391784 7.416866 5.070221 6.916873 5.538360 36 H 8.048929 9.608541 7.238967 7.107094 5.828953 37 H 9.598904 8.089109 6.117288 9.403621 8.071574 38 H 8.402165 8.449442 6.121666 7.848046 6.466138 11 12 13 14 15 11 C 0.000000 12 C 1.489897 0.000000 13 H 4.615736 3.563224 0.000000 14 H 6.454899 6.336367 4.220992 0.000000 15 H 2.170541 3.325279 5.154328 5.355654 0.000000 16 C 7.426183 6.360324 2.818485 4.684226 7.718452 17 C 2.583826 1.463000 4.308048 7.638946 4.670091 18 H 8.035658 7.444809 4.230413 2.665681 7.497041 19 H 1.079000 2.278424 5.653030 7.460051 2.679359 20 C 7.378778 6.130306 2.889201 5.801255 8.040520 21 C 3.834407 2.486402 4.154261 7.993523 5.811147 22 H 8.449782 7.424960 3.867878 4.986627 8.609326 23 H 2.755355 2.173174 5.365822 8.506311 4.925564 24 N 6.322250 4.965754 2.311786 6.130274 7.296749 25 C 8.669781 7.340595 4.319214 7.173148 9.470084 26 N 4.511429 3.024524 3.200910 7.326961 6.190675 27 C 5.126390 3.898819 5.431846 9.417802 7.196043 28 C 7.120705 5.675329 3.565021 7.443988 8.337597 29 C 8.543027 7.120683 4.617761 8.039915 9.628449 30 C 5.874315 4.397762 4.155444 8.374690 7.592620 31 C 6.132082 4.766923 5.432421 9.605327 8.089149 32 H 4.294181 2.838834 2.181910 6.328108 5.689197 33 H 9.628367 8.337484 5.156424 7.508784 10.300212 34 H 5.374599 4.360362 6.383690 10.246809 7.524383 35 C 6.937946 5.448171 4.309398 8.450200 8.473303 36 H 9.394854 7.940594 5.655015 9.114281 10.592158 37 H 7.177164 5.834823 6.384668 10.588933 9.159426 38 H 7.907657 6.420292 5.367242 9.468522 9.513204 16 17 18 19 20 16 C 0.000000 17 C 6.925045 0.000000 18 H 2.946938 8.454850 0.000000 19 H 8.470179 2.894488 9.109686 0.000000 20 C 1.340000 6.415823 4.281475 8.361742 0.000000 21 C 6.438878 1.339000 8.383346 4.231317 5.706354 22 H 1.085000 8.010028 2.738501 9.504045 2.081915 23 H 8.003621 1.079000 9.472031 2.639802 7.483588 24 N 2.483049 5.070031 5.189056 7.238895 1.447000 25 C 2.509086 7.416700 5.351200 9.608458 1.483000 26 N 5.156946 2.453709 7.339140 5.154070 4.335939 27 C 7.410444 2.543080 9.616642 5.325023 6.483529 28 C 3.488026 5.448070 6.358615 7.940580 2.191213 29 C 3.544935 6.937843 6.480839 9.394824 2.259079 30 C 5.469162 3.611677 8.010179 6.445017 4.379534 31 C 6.950824 3.591649 9.433091 6.470513 5.864004 32 H 4.292928 2.791610 6.339362 5.105526 3.639289 33 H 2.869386 8.473127 5.384366 10.592058 2.270890 34 H 8.467798 2.902722 10.598920 5.355774 7.560584 35 C 4.875342 4.852873 7.659307 7.606248 3.624157 36 H 4.574580 7.606191 7.486682 10.195304 3.321551 37 H 7.649424 4.613019 10.264016 7.462176 6.471212 38 H 5.657385 5.689652 8.528248 8.516614 4.343095 21 22 23 24 25 21 C 0.000000 22 H 7.508701 0.000000 23 H 2.079947 9.088571 0.000000 24 N 4.279480 3.437089 6.121462 0.000000 25 C 6.514278 2.718054 8.449261 2.380839 0.000000 26 N 1.402000 6.207059 3.397660 2.896749 5.112613 27 C 1.487000 8.439778 2.778567 5.040390 7.015153 28 C 4.396287 4.260170 6.420160 1.318000 2.261316 29 C 5.872833 3.966186 7.907531 2.338115 1.323000 30 C 2.317758 6.425182 4.385694 2.992873 4.745811 31 C 2.298440 7.911989 4.030340 4.478527 6.150546 32 H 2.147665 5.366203 3.849292 2.279123 4.639597 33 H 7.591202 2.645945 9.513016 3.411839 1.080000 34 H 2.261458 9.504957 2.716329 6.116099 8.087745 35 C 3.610201 5.704345 5.689601 2.471029 3.647609 36 H 6.443524 4.887952 8.516529 3.350292 2.170018 37 H 3.354421 8.549779 4.940646 5.169076 6.531859 38 H 4.384286 6.379606 6.430749 3.391237 4.016006 26 27 28 29 30 26 N 0.000000 27 C 2.288590 0.000000 28 C 3.022976 4.765486 0.000000 29 C 4.509872 6.130555 1.489897 0.000000 30 C 1.402000 2.298065 2.485434 3.833241 0.000000 31 C 2.288727 1.325000 3.897821 5.125158 1.486842 32 H 1.019000 3.277321 2.836722 4.292061 2.147473 33 H 6.189254 8.087733 3.325279 2.170541 5.810163 34 H 3.319779 1.080000 5.833440 7.175712 3.354071 35 C 2.452178 3.590055 1.463000 2.583826 1.337639 36 H 5.152481 6.468886 2.278424 1.079000 4.229979 37 H 3.319968 2.162079 4.359867 5.373795 2.261493 38 H 3.396231 4.028650 2.173174 2.755355 2.078523 31 32 33 34 35 31 C 0.000000 32 H 3.277345 0.000000 33 H 7.194939 5.687202 0.000000 34 H 2.162079 4.273694 9.158050 0.000000 35 C 2.541864 2.789873 4.670091 4.611535 0.000000 36 H 5.323589 5.103429 2.679359 7.460651 2.894488 37 H 1.080000 4.273731 7.523640 2.647687 2.902176 38 H 2.777002 3.847637 4.925564 4.939081 1.079000 36 37 38 36 H 0.000000 37 H 5.354728 0.000000 38 H 2.639802 2.715296 0.000000 Stoichiometry C20H14N4 Framework group CS[SG(C20H14N4)] Deg. of freedom 73 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413608 2.492472 0.000000 2 6 0 2.923160 1.129614 0.000000 3 6 0 1.133328 2.888051 0.000000 4 1 0 3.182023 3.258477 0.000000 5 7 0 2.124377 0.000617 0.000000 6 6 0 4.236773 0.700259 0.000000 7 6 0 0.670135 4.296859 0.000000 8 7 0 -0.023967 2.019445 0.000000 9 6 0 4.236773 -0.699741 0.000000 10 6 0 2.923160 -1.129096 0.000000 11 6 0 -0.652621 4.271461 0.000000 12 6 0 -1.057304 2.837576 0.000000 13 1 0 1.099377 0.001154 0.000000 14 1 0 5.100750 1.344952 0.000000 15 1 0 1.332075 5.150227 0.000000 16 6 0 2.413846 -2.492042 0.000000 17 6 0 -2.461284 2.426226 0.000000 18 1 0 5.117980 -1.320673 0.000000 19 1 0 -1.346765 5.097539 0.000000 20 6 0 1.133635 -2.887844 0.000000 21 6 0 -2.890584 1.157911 0.000000 22 1 0 3.182395 -3.257913 0.000000 23 1 0 -3.197435 3.215100 0.000000 24 7 0 -0.023812 -2.019440 0.000000 25 6 0 0.670688 -4.296734 0.000000 26 7 0 -2.101532 -0.000968 0.000000 27 6 0 -4.292206 0.661296 0.000000 28 6 0 -1.057006 -2.837752 0.000000 29 6 0 -0.652072 -4.271566 0.000000 30 6 0 -2.890584 -1.159846 0.000000 31 6 0 -4.292206 -0.663704 0.000000 32 1 0 -1.082532 -0.001145 0.000000 33 1 0 1.332777 -5.149986 0.000000 34 1 0 -5.146035 1.322640 0.000000 35 6 0 -2.461057 -2.426647 0.000000 36 1 0 -1.346073 -5.097765 0.000000 37 1 0 -5.146035 -1.325048 0.000000 38 1 0 -3.197071 -3.215649 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2633123 0.2626506 0.1314905 Standard basis: 4-31G** (6D, 7F) There are 320 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 430 basis functions, 722 primitive gaussians, 430 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1846.4762274362 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 430 RedAO= T NBF= 320 110 NBsUse= 430 1.00D-06 NBFU= 320 110 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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. 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'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -982.288151076 A.U. after 16 cycles Convg = 0.7554D-08 -V/T = 2.0082 ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+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 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 Disk-based method using ON**2 memory for 57 occupieds at a time. Estimated scratch disk usage= 5633774672 words. Actual scratch disk usage= 5605224016 words. JobTyp=1 Pass 1: I= 25 to 81 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1632677879D+00 E2= -0.4432472358D+00 alpha-beta T2 = 0.8421381546D+00 E2= -0.2390517862D+01 beta-beta T2 = 0.1632677879D+00 E2= -0.4432472358D+00 ANorm= 0.1472641752D+01 E2 = -0.3277012334D+01 EUMP2 = -0.98556516341053D+03 IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.46D-03 Max=2.48D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=7.25D-02 LinEq1: Iter= 2 NonCon= 1 RMS=5.07D-04 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 1 RMS=2.14D-04 Max=9.44D-03 LinEq1: Iter= 4 NonCon= 1 RMS=6.09D-05 Max=1.82D-03 LinEq1: Iter= 5 NonCon= 1 RMS=2.24D-05 Max=7.83D-04 LinEq1: Iter= 6 NonCon= 1 RMS=8.09D-06 Max=3.66D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.97D-06 Max=1.23D-04 LinEq1: Iter= 8 NonCon= 1 RMS=9.43D-07 Max=2.92D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.92D-07 Max=1.52D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.26D-07 Max=4.72D-06 LinEq1: Iter= 11 NonCon= 1 RMS=4.23D-08 Max=2.63D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.84D-08 Max=1.12D-06 LinEq1: Iter= 13 NonCon= 1 RMS=8.13D-09 Max=3.85D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.85D-09 Max=5.29D-08 LinEq1: Iter= 15 NonCon= 1 RMS=6.65D-10 Max=1.97D-08 LinEq1: Iter= 16 NonCon= 1 RMS=2.10D-10 Max=7.53D-09 LinEq1: Iter= 17 NonCon= 1 RMS=7.17D-11 Max=4.41D-09 LinEq1: Iter= 18 NonCon= 0 RMS=2.87D-11 Max=9.30D-10 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -15.57024 -15.56688 -15.52513 -15.52506 -11.28376 Alpha occ. eigenvalues -- -11.28350 -11.26988 -11.26987 -11.24740 -11.24675 Alpha occ. eigenvalues -- -11.24516 -11.24513 -11.24415 -11.24238 -11.23764 Alpha occ. eigenvalues -- -11.23754 -11.22586 -11.22585 -11.21441 -11.21439 Alpha occ. eigenvalues -- -11.21314 -11.21306 -11.19991 -11.19865 -1.28109 Alpha occ. eigenvalues -- -1.27621 -1.24502 -1.24029 -1.09088 -1.07079 Alpha occ. eigenvalues -- -1.06084 -1.05579 -1.03963 -1.03682 -1.03245 Alpha occ. eigenvalues -- -0.99757 -0.96039 -0.88784 -0.87610 -0.81024 Alpha occ. eigenvalues -- -0.79917 -0.78015 -0.77212 -0.76318 -0.76149 Alpha occ. eigenvalues -- -0.74634 -0.74002 -0.70511 -0.69097 -0.67654 Alpha occ. eigenvalues -- -0.67106 -0.62290 -0.61559 -0.59736 -0.59229 Alpha occ. eigenvalues -- -0.59149 -0.58147 -0.57837 -0.57558 -0.56737 Alpha occ. eigenvalues -- -0.56690 -0.54893 -0.53884 -0.53707 -0.53355 Alpha occ. eigenvalues -- -0.52336 -0.52097 -0.51115 -0.50594 -0.50533 Alpha occ. eigenvalues -- -0.43218 -0.41923 -0.41544 -0.38756 -0.37744 Alpha occ. eigenvalues -- -0.36857 -0.34469 -0.34070 -0.34007 -0.26147 Alpha occ. eigenvalues -- -0.23885 Alpha virt. eigenvalues -- 0.04014 0.04751 0.12896 0.20600 0.23408 Alpha virt. eigenvalues -- 0.23782 0.24439 0.25298 0.25426 0.26257 Alpha virt. eigenvalues -- 0.27450 0.27562 0.28704 0.28975 0.29153 Alpha virt. eigenvalues -- 0.30796 0.31937 0.32388 0.32649 0.33009 Alpha virt. eigenvalues -- 0.33032 0.33924 0.34175 0.34270 0.38842 Alpha virt. eigenvalues -- 0.39223 0.39553 0.41316 0.41489 0.41779 Alpha virt. eigenvalues -- 0.43666 0.44975 0.47190 0.49433 0.49854 Alpha virt. eigenvalues -- 0.51214 0.51956 0.53655 0.56574 0.59570 Alpha virt. eigenvalues -- 0.59921 0.61365 0.65002 0.66063 0.67146 Alpha virt. eigenvalues -- 0.68400 0.69675 0.69764 0.70823 0.72184 Alpha virt. eigenvalues -- 0.73147 0.76187 0.77063 0.77201 0.80093 Alpha virt. eigenvalues -- 0.80906 0.81824 0.82225 0.82256 0.82843 Alpha virt. eigenvalues -- 0.83801 0.83870 0.83907 0.84871 0.85611 Alpha virt. eigenvalues -- 0.86417 0.86754 0.87258 0.87773 0.88512 Alpha virt. eigenvalues -- 0.89684 0.89703 0.89704 0.89753 0.90691 Alpha virt. eigenvalues -- 0.91880 0.92573 0.93454 0.93708 0.94571 Alpha virt. eigenvalues -- 0.95259 0.96205 0.99095 0.99251 0.99273 Alpha virt. eigenvalues -- 0.99529 0.99806 1.03677 1.04402 1.06665 Alpha virt. eigenvalues -- 1.07738 1.07922 1.09019 1.09096 1.10426 Alpha virt. eigenvalues -- 1.10713 1.11031 1.11606 1.11718 1.11752 Alpha virt. eigenvalues -- 1.12625 1.12805 1.13247 1.13606 1.14444 Alpha virt. eigenvalues -- 1.15470 1.16007 1.17891 1.19546 1.19790 Alpha virt. eigenvalues -- 1.21417 1.22334 1.23827 1.24313 1.25375 Alpha virt. eigenvalues -- 1.25639 1.26453 1.26888 1.28891 1.29991 Alpha virt. eigenvalues -- 1.30034 1.32877 1.33108 1.33337 1.35000 Alpha virt. eigenvalues -- 1.35551 1.40005 1.40433 1.40911 1.42765 Alpha virt. eigenvalues -- 1.44759 1.45084 1.48203 1.48834 1.49836 Alpha virt. eigenvalues -- 1.50731 1.51068 1.51991 1.52484 1.54176 Alpha virt. eigenvalues -- 1.54348 1.55200 1.55486 1.56335 1.56500 Alpha virt. eigenvalues -- 1.57833 1.60063 1.60383 1.61158 1.61727 Alpha virt. eigenvalues -- 1.63156 1.63250 1.63525 1.64332 1.64637 Alpha virt. eigenvalues -- 1.64667 1.65176 1.67420 1.68504 1.69099 Alpha virt. eigenvalues -- 1.70191 1.70652 1.71664 1.72624 1.74232 Alpha virt. eigenvalues -- 1.75583 1.75816 1.78131 1.80268 1.85463 Alpha virt. eigenvalues -- 1.87137 1.87349 1.89453 1.91609 1.95388 Alpha virt. eigenvalues -- 1.97191 1.98102 1.99685 2.00903 2.03114 Alpha virt. eigenvalues -- 2.04094 2.07704 2.08293 2.09567 2.09956 Alpha virt. eigenvalues -- 2.11271 2.11670 2.12006 2.12676 2.12772 Alpha virt. eigenvalues -- 2.14256 2.14800 2.16885 2.17555 2.19122 Alpha virt. eigenvalues -- 2.19154 2.20069 2.21823 2.22369 2.23396 Alpha virt. eigenvalues -- 2.23410 2.24190 2.25455 2.26133 2.26549 Alpha virt. eigenvalues -- 2.26871 2.28038 2.29113 2.29425 2.32405 Alpha virt. eigenvalues -- 2.36376 2.37262 2.38475 2.39323 2.40928 Alpha virt. eigenvalues -- 2.41481 2.43472 2.43769 2.43950 2.44031 Alpha virt. eigenvalues -- 2.44118 2.45159 2.47524 2.48116 2.48254 Alpha virt. eigenvalues -- 2.50559 2.52019 2.53200 2.53499 2.54508 Alpha virt. eigenvalues -- 2.57154 2.57167 2.59313 2.60283 2.62832 Alpha virt. eigenvalues -- 2.63676 2.65211 2.67794 2.69013 2.69886 Alpha virt. eigenvalues -- 2.70218 2.70413 2.70908 2.72880 2.73039 Alpha virt. eigenvalues -- 2.73285 2.73794 2.74455 2.75373 2.77767 Alpha virt. eigenvalues -- 2.80162 2.80811 2.80892 2.81139 2.83889 Alpha virt. eigenvalues -- 2.84573 2.86044 2.86731 2.87154 2.88472 Alpha virt. eigenvalues -- 2.89030 2.90214 2.90950 2.92130 2.92689 Alpha virt. eigenvalues -- 2.94033 2.94673 2.94711 2.96250 2.98615 Alpha virt. eigenvalues -- 2.99114 2.99803 3.01185 3.01668 3.04269 Alpha virt. eigenvalues -- 3.06402 3.07426 3.08252 3.09641 3.10086 Alpha virt. eigenvalues -- 3.11267 3.11658 3.12098 3.14047 3.14931 Alpha virt. eigenvalues -- 3.18091 3.19217 3.20620 3.21995 3.22644 Alpha virt. eigenvalues -- 3.22725 3.26751 3.27720 3.28670 3.28757 Alpha virt. eigenvalues -- 3.31056 3.38202 3.38907 3.40252 3.41275 Alpha virt. eigenvalues -- 3.42069 3.43631 3.48168 3.49044 3.49387 Alpha virt. eigenvalues -- 3.51509 3.53981 3.59957 3.61037 3.64216 Alpha virt. eigenvalues -- 3.64521 3.66311 3.67696 3.69664 3.73559 Alpha virt. eigenvalues -- 3.88151 3.91147 3.93045 3.99040 4.07949 Alpha virt. eigenvalues -- 4.09706 4.09727 4.10289 4.12853 4.13386 Alpha virt. eigenvalues -- 4.37632 4.39496 4.40107 4.41853 4.42411 Alpha virt. eigenvalues -- 4.42846 4.46222 4.47959 4.48587 4.55704 Alpha virt. eigenvalues -- 4.57767 4.68058 4.69541 4.73591 4.77883 Alpha virt. eigenvalues -- 4.79707 4.85308 4.87796 5.01129 5.02167 Alpha virt. eigenvalues -- 5.09228 5.12702 5.14779 5.17641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888255 0.428443 0.617197 0.395008 -0.041329 -0.039164 2 C 0.428443 4.627831 -0.057916 -0.029703 0.365277 0.592174 3 C 0.617197 -0.057916 4.639433 -0.028093 -0.005765 0.001082 4 H 0.395008 -0.029703 -0.028093 0.503974 0.002229 -0.000917 5 N -0.041329 0.365277 -0.005765 0.002229 6.963179 -0.085880 6 C -0.039164 0.592174 0.001082 -0.000917 -0.085880 4.883163 7 C -0.048739 0.002424 0.433323 -0.002920 -0.000046 -0.000031 8 N -0.044890 -0.000076 0.379779 0.002178 -0.009690 0.000076 9 C 0.002572 -0.076690 -0.000094 0.000006 -0.085122 0.531402 10 C 0.002285 -0.109357 0.000113 -0.000083 0.365287 -0.076558 11 C 0.002263 -0.000035 -0.093252 -0.000016 -0.000002 0.000001 12 C 0.001406 0.000055 -0.100846 -0.000078 0.000012 0.000001 13 H -0.002714 -0.013146 -0.001338 -0.000029 0.331544 0.002633 14 H -0.000084 -0.027251 -0.000030 0.001590 0.003036 0.397048 15 H 0.000830 -0.000079 -0.024772 0.001763 0.000000 0.000000 16 C -0.000075 0.002297 0.000004 0.000001 -0.041166 0.002547 17 C -0.000103 -0.000002 0.004632 0.000002 0.000007 0.000000 18 H -0.000057 0.002381 0.000001 -0.000003 0.002953 -0.022282 19 H -0.000062 0.000000 0.003115 -0.000004 0.000000 0.000000 20 C 0.000004 0.000112 -0.000002 0.000000 -0.005752 -0.000094 21 C 0.000002 0.000001 -0.000169 0.000000 -0.000006 0.000000 22 H 0.000001 -0.000083 0.000000 0.000000 0.002220 0.000006 23 H 0.000002 0.000000 -0.000094 0.000000 0.000000 0.000000 24 N 0.000010 0.000181 -0.000013 0.000000 -0.009645 -0.000018 25 C 0.000000 0.000002 0.000000 0.000000 -0.000046 0.000000 26 N 0.000006 -0.000007 0.000069 0.000000 -0.000149 0.000000 27 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 28 C 0.000000 0.000001 0.000000 0.000000 0.000012 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 30 C 0.000000 0.000000 0.000001 0.000000 -0.000006 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000063 0.000020 0.000019 0.000000 0.000064 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 0.000000 0.000000 0.000000 0.000000 0.000007 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.048739 -0.044890 0.002572 0.002285 0.002263 0.001406 2 C 0.002424 -0.000076 -0.076690 -0.109357 -0.000035 0.000055 3 C 0.433323 0.379779 -0.000094 0.000113 -0.093252 -0.100846 4 H -0.002920 0.002178 0.000006 -0.000083 -0.000016 -0.000078 5 N -0.000046 -0.009690 -0.085122 0.365287 -0.000002 0.000012 6 C -0.000031 0.000076 0.531402 -0.076558 0.000001 0.000001 7 C 4.866781 -0.082054 0.000000 0.000002 0.645501 -0.077871 8 N -0.082054 7.036963 -0.000018 0.000182 -0.070536 0.531824 9 C 0.000000 -0.000018 4.881571 0.592426 0.000000 0.000000 10 C 0.000002 0.000182 0.592426 4.625661 0.000000 0.000001 11 C 0.645501 -0.070536 0.000000 0.000000 4.927695 0.445595 12 C -0.077871 0.531824 0.000000 0.000001 0.445595 4.541082 13 H 0.000107 0.015810 0.002606 -0.013135 0.000047 0.000042 14 H 0.000000 0.000001 -0.020791 0.002275 0.000000 0.000000 15 H 0.388644 0.002268 0.000000 0.000000 -0.018417 0.002681 16 C 0.000000 0.000010 -0.039189 0.428443 0.000000 0.000000 17 C 0.002674 -0.057190 0.000000 0.000000 -0.051200 0.433542 18 H 0.000000 0.000000 0.396778 -0.025686 0.000000 0.000000 19 H -0.019113 0.002673 0.000000 0.000000 0.389980 -0.025876 20 C 0.000000 -0.000013 0.001078 -0.057959 0.000000 0.000000 21 C -0.000071 -0.001759 0.000000 0.000000 0.002944 -0.055460 22 H 0.000000 0.000000 -0.000863 -0.029686 0.000000 0.000000 23 H 0.000016 0.002022 0.000000 0.000000 -0.001577 -0.027451 24 N 0.000000 -0.000598 0.000077 -0.000067 0.000000 -0.000021 25 C 0.000000 0.000000 -0.000031 0.002429 0.000000 0.000000 26 N -0.000001 -0.009589 0.000000 -0.000007 -0.000032 -0.005843 27 C 0.000000 0.000049 0.000000 0.000000 -0.000025 0.001546 28 C 0.000000 -0.000021 0.000001 0.000055 0.000000 -0.000002 29 C 0.000000 0.000000 0.000001 -0.000034 0.000000 0.000000 30 C 0.000000 0.000224 0.000000 0.000001 0.000002 0.000033 31 C 0.000000 -0.000014 0.000000 0.000000 0.000000 -0.000092 32 H 0.000036 0.017569 0.000000 0.000020 0.000129 -0.001498 33 H 0.000000 0.000000 0.000000 -0.000079 0.000000 0.000000 34 H 0.000000 0.000001 0.000000 0.000000 0.000001 -0.000041 35 C 0.000000 0.000012 0.000000 -0.000002 0.000000 0.000007 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.002714 -0.000084 0.000830 -0.000075 -0.000103 -0.000057 2 C -0.013146 -0.027251 -0.000079 0.002297 -0.000002 0.002381 3 C -0.001338 -0.000030 -0.024772 0.000004 0.004632 0.000001 4 H -0.000029 0.001590 0.001763 0.000001 0.000002 -0.000003 5 N 0.331544 0.003036 0.000000 -0.041166 0.000007 0.002953 6 C 0.002633 0.397048 0.000000 0.002547 0.000000 -0.022282 7 C 0.000107 0.000000 0.388644 0.000000 0.002674 0.000000 8 N 0.015810 0.000001 0.002268 0.000010 -0.057190 0.000000 9 C 0.002606 -0.020791 0.000000 -0.039189 0.000000 0.396778 10 C -0.013135 0.002275 0.000000 0.428443 0.000000 -0.025686 11 C 0.000047 0.000000 -0.018417 0.000000 -0.051200 0.000000 12 C 0.000042 0.000000 0.002681 0.000000 0.433542 0.000000 13 H 0.277999 -0.000055 -0.000002 -0.002691 -0.000079 -0.000053 14 H -0.000055 0.507624 0.000000 -0.000055 0.000000 -0.000851 15 H -0.000002 0.000000 0.494608 0.000000 -0.000043 0.000000 16 C -0.002691 -0.000055 0.000000 4.887797 0.000000 -0.000035 17 C -0.000079 0.000000 -0.000043 0.000000 5.013247 0.000000 18 H -0.000053 -0.000851 0.000000 -0.000035 0.000000 0.507025 19 H -0.000001 0.000000 -0.000622 0.000000 0.000496 0.000000 20 C -0.001334 0.000001 0.000000 0.617117 0.000000 -0.000027 21 C 0.000020 0.000000 0.000001 0.000000 0.607981 0.000000 22 H -0.000028 -0.000003 0.000000 0.395096 0.000000 0.001498 23 H 0.000000 0.000000 -0.000004 0.000000 0.398612 0.000000 24 N 0.015730 0.000000 0.000000 -0.044868 0.000012 0.000001 25 C 0.000107 0.000000 0.000000 -0.048743 0.000000 0.000000 26 N 0.000093 0.000000 0.000000 0.000006 -0.053132 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 -0.042763 0.000000 28 C 0.000042 0.000000 0.000000 0.001403 0.000007 0.000000 29 C 0.000047 0.000000 0.000000 0.002260 0.000000 0.000000 30 C 0.000019 0.000000 0.000000 0.000002 0.001297 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.002363 0.000000 32 H 0.004829 0.000000 0.000000 -0.000063 -0.002727 0.000000 33 H -0.000002 0.000000 0.000000 0.000833 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000355 0.000000 35 C -0.000079 0.000000 0.000000 -0.000103 -0.000107 0.000000 36 H -0.000001 0.000000 0.000000 -0.000062 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 -0.000056 0.000000 38 H 0.000000 0.000000 0.000000 0.000002 0.000001 0.000000 19 20 21 22 23 24 1 C -0.000062 0.000004 0.000002 0.000001 0.000002 0.000010 2 C 0.000000 0.000112 0.000001 -0.000083 0.000000 0.000181 3 C 0.003115 -0.000002 -0.000169 0.000000 -0.000094 -0.000013 4 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 -0.005752 -0.000006 0.002220 0.000000 -0.009645 6 C 0.000000 -0.000094 0.000000 0.000006 0.000000 -0.000018 7 C -0.019113 0.000000 -0.000071 0.000000 0.000016 0.000000 8 N 0.002673 -0.000013 -0.001759 0.000000 0.002022 -0.000598 9 C 0.000000 0.001078 0.000000 -0.000863 0.000000 0.000077 10 C 0.000000 -0.057959 0.000000 -0.029686 0.000000 -0.000067 11 C 0.389980 0.000000 0.002944 0.000000 -0.001577 0.000000 12 C -0.025876 0.000000 -0.055460 0.000000 -0.027451 -0.000021 13 H -0.000001 -0.001334 0.000020 -0.000028 0.000000 0.015730 14 H 0.000000 0.000001 0.000000 -0.000003 0.000000 0.000000 15 H -0.000622 0.000000 0.000001 0.000000 -0.000004 0.000000 16 C 0.000000 0.617117 0.000000 0.395096 0.000000 -0.044868 17 C 0.000496 0.000000 0.607981 0.000000 0.398612 0.000012 18 H 0.000000 -0.000027 0.000000 0.001498 0.000000 0.000001 19 H 0.502581 0.000000 -0.000120 0.000000 0.001462 0.000000 20 C 0.000000 4.639593 0.000001 -0.028119 0.000000 0.379787 21 C -0.000120 0.000001 4.504401 0.000000 -0.027749 0.000224 22 H 0.000000 -0.028119 0.000000 0.503579 0.000000 0.002178 23 H 0.001462 0.000000 -0.027749 0.000000 0.512447 0.000000 24 N 0.000000 0.379787 0.000224 0.002178 0.000000 7.036832 25 C 0.000000 0.433424 0.000000 -0.002923 0.000000 -0.082041 26 N 0.000000 0.000070 0.333999 0.000000 0.002510 -0.009657 27 C -0.000001 0.000000 0.436433 0.000000 -0.002357 -0.000014 28 C 0.000000 -0.100869 0.000033 -0.000078 0.000000 0.531777 29 C 0.000000 -0.093279 0.000002 -0.000015 0.000000 -0.070547 30 C 0.000000 -0.000169 -0.077311 0.000000 -0.000083 -0.001764 31 C 0.000000 0.000001 -0.067420 0.000000 0.000051 0.000049 32 H -0.000002 0.000020 -0.012403 0.000000 -0.000014 0.017625 33 H 0.000000 -0.024774 0.000000 0.001762 0.000000 0.002268 34 H 0.000000 0.000000 -0.025429 0.000000 0.001583 0.000000 35 C 0.000000 0.004635 0.001299 0.000002 0.000001 -0.057176 36 H 0.000000 0.003115 0.000000 -0.000004 0.000000 0.002672 37 H 0.000000 0.000000 0.002271 0.000000 -0.000004 0.000001 38 H 0.000000 -0.000094 -0.000083 0.000000 0.000000 0.002022 25 26 27 28 29 30 1 C 0.000000 0.000006 0.000000 0.000000 0.000000 0.000000 2 C 0.000002 -0.000007 0.000000 0.000001 0.000000 0.000000 3 C 0.000000 0.000069 0.000001 0.000000 0.000000 0.000001 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N -0.000046 -0.000149 0.000000 0.000012 -0.000002 -0.000006 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.009589 0.000049 -0.000021 0.000000 0.000224 9 C -0.000031 0.000000 0.000000 0.000001 0.000001 0.000000 10 C 0.002429 -0.000007 0.000000 0.000055 -0.000034 0.000001 11 C 0.000000 -0.000032 -0.000025 0.000000 0.000000 0.000002 12 C 0.000000 -0.005843 0.001546 -0.000002 0.000000 0.000033 13 H 0.000107 0.000093 0.000000 0.000042 0.000047 0.000019 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.048743 0.000006 0.000000 0.001403 0.002260 0.000002 17 C 0.000000 -0.053132 -0.042763 0.000007 0.000000 0.001297 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 20 C 0.433424 0.000070 0.000000 -0.100869 -0.093279 -0.000169 21 C 0.000000 0.333999 0.436433 0.000033 0.000002 -0.077311 22 H -0.002923 0.000000 0.000000 -0.000078 -0.000015 0.000000 23 H 0.000000 0.002510 -0.002357 0.000000 0.000000 -0.000083 24 N -0.082041 -0.009657 -0.000014 0.531777 -0.070547 -0.001764 25 C 4.866727 -0.000001 0.000000 -0.077871 0.645475 -0.000071 26 N -0.000001 7.067643 -0.068294 -0.005872 -0.000032 0.333951 27 C 0.000000 -0.068294 4.865583 -0.000092 0.000000 -0.067435 28 C -0.077871 -0.005872 -0.000092 4.541461 0.445671 -0.055501 29 C 0.645475 -0.000032 0.000000 0.445671 4.927673 0.002952 30 C -0.000071 0.333951 -0.067435 -0.055501 0.002952 4.504031 31 C 0.000000 -0.068273 0.635687 0.001551 -0.000025 0.436413 32 H 0.000037 0.334301 0.002088 -0.001508 0.000130 -0.012398 33 H 0.388649 0.000000 0.000000 0.002681 -0.018419 0.000001 34 H 0.000000 0.002440 0.394774 0.000001 0.000000 0.002273 35 C 0.002675 -0.053291 0.002371 0.433442 -0.051196 0.608485 36 H -0.019113 0.000000 0.000000 -0.025884 0.389987 -0.000120 37 H 0.000000 0.002437 -0.019359 -0.000040 0.000001 -0.025428 38 H 0.000016 0.002522 0.000052 -0.027414 -0.001584 -0.027770 31 32 33 34 35 36 1 C 0.000000 -0.000063 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000020 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000019 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000064 0.000000 0.000000 0.000007 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000036 0.000000 0.000000 0.000000 0.000000 8 N -0.000014 0.017569 0.000000 0.000001 0.000012 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000020 -0.000079 0.000000 -0.000002 0.000000 11 C 0.000000 0.000129 0.000000 0.000001 0.000000 0.000000 12 C -0.000092 -0.001498 0.000000 -0.000041 0.000007 0.000000 13 H 0.000000 0.004829 -0.000002 0.000000 -0.000079 -0.000001 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 -0.000063 0.000833 0.000000 -0.000103 -0.000062 17 C 0.002363 -0.002727 0.000000 0.000355 -0.000107 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 20 C 0.000001 0.000020 -0.024774 0.000000 0.004635 0.003115 21 C -0.067420 -0.012403 0.000000 -0.025429 0.001299 0.000000 22 H 0.000000 0.000000 0.001762 0.000000 0.000002 -0.000004 23 H 0.000051 -0.000014 0.000000 0.001583 0.000001 0.000000 24 N 0.000049 0.017625 0.002268 0.000000 -0.057176 0.002672 25 C 0.000000 0.000037 0.388649 0.000000 0.002675 -0.019113 26 N -0.068273 0.334301 0.000000 0.002440 -0.053291 0.000000 27 C 0.635687 0.002088 0.000000 0.394774 0.002371 0.000000 28 C 0.001551 -0.001508 0.002681 0.000001 0.433442 -0.025884 29 C -0.000025 0.000130 -0.018419 0.000000 -0.051196 0.389987 30 C 0.436413 -0.012398 0.000001 0.002273 0.608485 -0.000120 31 C 4.865403 0.002088 0.000000 -0.019367 -0.042854 -0.000001 32 H 0.002088 0.269863 0.000000 -0.000032 -0.002742 -0.000002 33 H 0.000000 0.000000 0.494597 0.000000 -0.000043 -0.000622 34 H -0.019367 -0.000032 0.000000 0.479802 -0.000056 0.000000 35 C -0.042854 -0.002742 -0.000043 -0.000056 5.012854 0.000496 36 H -0.000001 -0.000002 -0.000622 0.000000 0.000496 0.502605 37 H 0.394775 -0.000032 0.000000 -0.001104 0.000354 0.000000 38 H -0.002377 -0.000015 -0.000004 -0.000004 0.398572 0.001463 37 38 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 N 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000001 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000002 17 C -0.000056 0.000001 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 C 0.000000 -0.000094 21 C 0.002271 -0.000083 22 H 0.000000 0.000000 23 H -0.000004 0.000000 24 N 0.000001 0.002022 25 C 0.000000 0.000016 26 N 0.002437 0.002522 27 C -0.019359 0.000052 28 C -0.000040 -0.027414 29 C 0.000001 -0.001584 30 C -0.025428 -0.027770 31 C 0.394775 -0.002377 32 H -0.000032 -0.000015 33 H 0.000000 -0.000004 34 H -0.001104 -0.000004 35 C 0.000354 0.398572 36 H 0.000000 0.001463 37 H 0.479754 0.001587 38 H 0.001587 0.512456 Mulliken atomic charges: 1 1 C -0.161002 2 C 0.293145 3 C 0.233612 4 H 0.155093 5 N -0.751221 6 C -0.185189 7 C -0.108663 8 N -0.715193 9 C -0.185720 10 C 0.293473 11 C -0.179066 12 C 0.337249 13 H 0.383009 14 H 0.137543 15 H 0.153145 16 C -0.160769 17 C -0.257828 18 H 0.138355 19 H 0.145494 20 C 0.233526 21 C 0.378368 22 H 0.155460 23 H 0.140628 24 N -0.715017 25 C -0.108701 26 N -0.805866 27 C -0.138246 28 C 0.337011 29 C -0.179066 30 C 0.378373 31 C -0.137959 32 H 0.384664 33 H 0.153155 34 H 0.164804 35 C -0.257566 36 H 0.145471 37 H 0.164843 38 H 0.140652 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005909 2 C 0.293145 3 C 0.233612 5 N -0.368212 6 C -0.047646 7 C 0.044482 8 N -0.715193 9 C -0.047365 10 C 0.293473 11 C -0.033572 12 C 0.337249 16 C -0.005308 17 C -0.117200 20 C 0.233526 21 C 0.378368 24 N -0.715017 25 C 0.044454 26 N -0.421202 27 C 0.026558 28 C 0.337011 29 C -0.033596 30 C 0.378373 31 C 0.026884 35 C -0.116914 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 7681.4299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9696 Y= 0.0031 Z= 0.0000 Tot= 1.9696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.3126 YY= -108.6650 ZZ= -147.1851 XY= 0.0413 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.0750 YY= 12.7226 ZZ= -25.7975 XY= 0.0413 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.7702 YYY= 0.0788 ZZZ= 0.0000 XYY= 9.5671 XXY= 0.0629 XXZ= 0.0000 XZZ= -1.9885 YZZ= -0.0070 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4582.7107 YYYY= -4587.3075 ZZZZ= -148.9851 XXXY= -0.0154 XXXZ= 0.0000 YYYX= -0.0506 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1482.4233 XXZZ= -1005.5491 YYZZ= -998.2034 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1632 N-N= 1.846476227436D+03 E-N=-5.978671290556D+03 KE= 9.742515191757D+02 Symmetry A' KE= 9.443666080024D+02 Symmetry A" KE= 2.988491117333D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025358825 0.000000000 0.052361327 2 6 0.032510249 0.000000000 -0.038178781 3 6 0.057649282 0.000000000 -0.031934493 4 1 0.000594092 0.000000000 -0.000406737 5 7 -0.002165993 0.000000000 0.001075178 6 6 -0.016500028 0.000000000 0.025644697 7 6 -0.032125475 0.000000000 0.029420773 8 7 -0.042549164 0.000000000 0.010534459 9 6 -0.033564186 0.000000000 -0.010396660 10 6 0.049217931 0.000000000 0.008142334 11 6 0.042754823 0.000000000 0.002154840 12 6 0.027690532 0.000000000 -0.030845536 13 1 -0.009441724 0.000000000 0.003650601 14 1 0.000270869 0.000000000 0.000014327 15 1 0.000475870 0.000000000 0.000051848 16 6 -0.053452811 0.000000000 -0.022850699 17 6 -0.050744472 0.000000000 -0.019235878 18 1 0.002673289 0.000000000 0.001464170 19 1 -0.000695713 0.000000000 -0.000450978 20 6 0.064455667 0.000000000 -0.013745666 21 6 0.039868542 0.000000000 0.049977663 22 1 0.000704113 0.000000000 -0.000119431 23 1 0.001277944 0.000000000 -0.001449000 24 7 -0.039012242 0.000000000 0.019958534 25 6 -0.043551741 0.000000000 -0.001130242 26 7 0.015874855 0.000000000 -0.006078569 27 6 -0.034070463 0.000000000 -0.033271677 28 6 0.041102774 0.000000000 0.005200286 29 6 0.030856844 0.000000000 -0.029679911 30 6 -0.002814969 0.000000000 -0.065232705 31 6 -0.003920034 0.000000000 0.047318554 32 1 0.006408698 0.000000000 -0.002398355 33 1 0.000324319 0.000000000 -0.000352718 34 1 -0.000203868 0.000000000 0.000799889 35 6 -0.025517653 0.000000000 0.049325811 36 1 -0.000229921 0.000000000 0.000795745 37 1 -0.000690254 0.000000000 -0.000457606 38 1 0.001898840 0.000000000 0.000324603 ------------------------------------------------------------------- Cartesian Forces: Max 0.065232705 RMS 0.022306364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032185529 RMS 0.009386100 Search for a local minimum. Step number 1 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01231 0.01237 0.01295 0.01353 0.01357 Eigenvalues --- 0.01423 0.01506 0.01584 0.01611 0.01665 Eigenvalues --- 0.01693 0.01770 0.01847 0.01850 0.01912 Eigenvalues --- 0.01913 0.01923 0.01968 0.02012 0.02026 Eigenvalues --- 0.02074 0.02077 0.02086 0.02129 0.02131 Eigenvalues --- 0.02133 0.02188 0.02232 0.02251 0.02406 Eigenvalues --- 0.02431 0.02438 0.02610 0.02699 0.02903 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22696 0.22742 0.22758 0.22803 0.23165 Eigenvalues --- 0.23355 0.23384 0.23546 0.23577 0.24748 Eigenvalues --- 0.24748 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.31838 0.31856 0.32095 0.33380 Eigenvalues --- 0.33706 0.33712 0.35397 0.35397 0.35994 Eigenvalues --- 0.35994 0.35994 0.35994 0.36115 0.36115 Eigenvalues --- 0.36115 0.36115 0.36237 0.36237 0.36285 Eigenvalues --- 0.36565 0.37094 0.37205 0.37425 0.37591 Eigenvalues --- 0.40306 0.41426 0.43119 0.43550 0.44182 Eigenvalues --- 0.44498 0.46845 0.48473 0.48694 0.55632 Eigenvalues --- 0.56223 0.57034 0.57095 0.57264 0.57621 Eigenvalues --- 0.57894 0.60957 0.610681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.94511831D-02 EMin= 1.23101956D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02670380 RMS(Int)= 0.00013578 Iteration 2 RMS(Cart)= 0.00014358 RMS(Int)= 0.00004348 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004348 ClnCor: largest displacement from symmetrization is 2.94D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74955 -0.03218 0.00000 -0.07743 -0.07744 2.67211 R2 2.53223 0.03083 0.00000 0.05042 0.05041 2.58264 R3 2.05035 -0.00037 0.00000 -0.00095 -0.00095 2.04941 R4 2.61349 -0.01079 0.00000 -0.02259 -0.02267 2.59082 R5 2.61160 0.02515 0.00000 0.04859 0.04861 2.66021 R6 2.80246 -0.01694 0.00000 -0.04652 -0.04654 2.75593 R7 2.73443 -0.02936 0.00000 -0.07366 -0.07362 2.66081 R8 2.61459 -0.01116 0.00000 -0.02341 -0.02349 2.59111 R9 1.93697 -0.01012 0.00000 -0.02131 -0.02131 1.91566 R10 2.64562 -0.01491 0.00000 -0.02735 -0.02727 2.61835 R11 2.03712 -0.00026 0.00000 -0.00066 -0.00066 2.03647 R12 2.50011 0.02939 0.00000 0.04743 0.04740 2.54750 R13 2.04090 -0.00043 0.00000 -0.00108 -0.00108 2.03982 R14 2.49066 0.02022 0.00000 0.02999 0.03001 2.52067 R15 2.61160 0.02476 0.00000 0.04776 0.04779 2.65939 R16 2.03712 -0.00030 0.00000 -0.00074 -0.00074 2.03638 R17 2.74955 -0.03219 0.00000 -0.07743 -0.07745 2.67210 R18 2.81550 -0.02033 0.00000 -0.04979 -0.04980 2.76570 R19 2.03901 0.00019 0.00000 0.00048 0.00048 2.03949 R20 2.76467 -0.02954 0.00000 -0.07289 -0.07288 2.69179 R21 2.53223 0.03082 0.00000 0.05041 0.05041 2.58264 R22 2.05035 -0.00040 0.00000 -0.00102 -0.00102 2.04933 R23 2.53034 0.02964 0.00000 0.04826 0.04828 2.57862 R24 2.03901 0.00183 0.00000 0.00456 0.00456 2.04358 R25 2.73443 -0.02937 0.00000 -0.07368 -0.07364 2.66079 R26 2.80246 -0.01693 0.00000 -0.04652 -0.04653 2.75594 R27 2.64940 -0.02165 0.00000 -0.04915 -0.04899 2.60040 R28 2.81002 -0.02463 0.00000 -0.06259 -0.06264 2.74739 R29 2.49066 0.02020 0.00000 0.02997 0.02999 2.52065 R30 2.50011 0.02939 0.00000 0.04744 0.04741 2.54751 R31 2.04090 -0.00043 0.00000 -0.00108 -0.00108 2.03982 R32 2.64940 -0.02154 0.00000 -0.04893 -0.04878 2.60062 R33 1.92563 -0.00684 0.00000 -0.01413 -0.01413 1.91151 R34 2.50389 0.02730 0.00000 0.04696 0.04679 2.55068 R35 2.04090 -0.00079 0.00000 -0.00197 -0.00197 2.03893 R36 2.81550 -0.02034 0.00000 -0.04982 -0.04983 2.76567 R37 2.76467 -0.02948 0.00000 -0.07274 -0.07274 2.69193 R38 2.03901 0.00019 0.00000 0.00048 0.00048 2.03949 R39 2.80972 -0.02450 0.00000 -0.06220 -0.06226 2.74747 R40 2.52777 0.03129 0.00000 0.05070 0.05072 2.57849 R41 2.04090 -0.00079 0.00000 -0.00199 -0.00199 2.03891 R42 2.03901 0.00184 0.00000 0.00460 0.00460 2.04362 A1 2.22826 0.00207 0.00000 0.00360 0.00357 2.23183 A2 1.99683 -0.00040 0.00000 0.00137 0.00138 1.99821 A3 2.05809 -0.00167 0.00000 -0.00497 -0.00495 2.05314 A4 2.16805 0.00133 0.00000 0.00234 0.00232 2.17037 A5 2.24449 -0.00413 0.00000 -0.01073 -0.01068 2.23381 A6 1.87064 0.00280 0.00000 0.00839 0.00836 1.87900 A7 2.18812 -0.00443 0.00000 -0.00839 -0.00841 2.17971 A8 2.19807 -0.00369 0.00000 -0.01187 -0.01189 2.18618 A9 1.89700 0.00812 0.00000 0.02027 0.02029 1.91729 A10 1.91039 0.00098 0.00000 -0.00083 -0.00094 1.90945 A11 2.18602 -0.00039 0.00000 0.00094 0.00099 2.18702 A12 2.18677 -0.00059 0.00000 -0.00011 -0.00005 2.18672 A13 1.88670 -0.00343 0.00000 -0.00823 -0.00815 1.87855 A14 2.18463 0.00165 0.00000 0.00380 0.00376 2.18839 A15 2.21186 0.00178 0.00000 0.00443 0.00439 2.21625 A16 1.86925 -0.00180 0.00000 -0.00470 -0.00474 1.86451 A17 2.16421 0.00111 0.00000 0.00340 0.00342 2.16763 A18 2.24973 0.00069 0.00000 0.00130 0.00132 2.25104 A19 1.82806 0.00240 0.00000 0.00159 0.00165 1.82970 A20 1.88670 -0.00344 0.00000 -0.00844 -0.00835 1.87835 A21 2.18463 0.00481 0.00000 0.01971 0.01967 2.20430 A22 2.21186 -0.00137 0.00000 -0.01127 -0.01131 2.20054 A23 1.87035 0.00308 0.00000 0.00911 0.00908 1.87942 A24 2.16852 0.00115 0.00000 0.00187 0.00186 2.17038 A25 2.24432 -0.00424 0.00000 -0.01098 -0.01093 2.23338 A26 1.86507 -0.00675 0.00000 -0.01524 -0.01528 1.84979 A27 2.25043 0.00255 0.00000 0.00350 0.00352 2.25394 A28 2.16769 0.00420 0.00000 0.01174 0.01176 2.17945 A29 1.96541 -0.00197 0.00000 -0.00192 -0.00192 1.96348 A30 2.18690 0.00424 0.00000 0.00905 0.00909 2.19599 A31 2.13088 -0.00227 0.00000 -0.00713 -0.00717 2.12371 A32 2.22826 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Maximum Force 0.032186 0.000450 NO RMS Force 0.009386 0.000300 NO Maximum Displacement 0.104295 0.001800 NO RMS Displacement 0.026728 0.001200 NO Predicted change in Energy=-2.142843D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021566 0.000000 0.041943 2 6 0 0.024942 0.000000 1.455958 3 6 0 1.098356 0.000000 -0.799679 4 1 0 -0.966441 0.000000 -0.405247 5 7 0 1.158653 0.000000 2.226897 6 6 0 -1.082469 0.000000 2.325053 7 6 0 1.018906 0.000000 -2.255887 8 7 0 2.446799 0.000000 -0.394365 9 6 0 -0.597423 0.000000 3.622951 10 6 0 0.808098 0.000000 3.552483 11 6 0 2.286078 0.000000 -2.715885 12 6 0 3.145019 0.000000 -1.530904 13 1 0 2.108321 0.000000 1.872267 14 1 0 -2.115797 0.000000 2.019164 15 1 0 0.094367 0.000000 -2.813015 16 6 0 1.732675 0.000000 4.622343 17 6 0 4.565522 0.000000 -1.636639 18 1 0 -1.187664 0.000000 4.524534 19 1 0 2.640831 0.000000 -3.735169 20 6 0 3.097525 0.000000 4.551753 21 6 0 5.437526 0.000000 -0.587067 22 1 0 1.279791 0.000000 5.607710 23 1 0 4.977608 0.000000 -2.636460 24 7 0 3.849927 0.000000 3.361611 25 6 0 3.992325 0.000000 5.703360 26 7 0 5.112020 0.000000 0.749955 27 6 0 6.890589 0.000000 -0.635003 28 6 0 5.122301 0.000000 3.761958 29 6 0 5.250716 0.000000 5.219843 30 6 0 6.234550 0.000000 1.546086 31 6 0 7.363028 0.000000 0.629377 32 1 0 4.164526 0.000000 1.104127 33 1 0 3.659533 0.000000 6.730205 34 1 0 7.452232 0.000000 -1.556255 35 6 0 6.264145 0.000000 2.910244 36 1 0 6.186884 0.000000 5.756850 37 1 0 8.391184 0.000000 0.956516 38 1 0 7.230771 0.000000 3.395156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414019 0.000000 3 C 1.366676 2.498022 0.000000 4 H 1.084498 2.108773 2.102133 0.000000 5 N 2.463126 1.371003 3.027177 3.382929 0.000000 6 C 2.536037 1.407723 3.810505 2.732764 2.243270 7 C 2.504937 3.842624 1.458374 2.714125 4.484963 8 N 2.464166 3.047800 1.408040 3.413257 2.920674 9 C 3.634111 2.254594 4.736594 4.045065 2.243383 10 C 3.597572 2.238024 4.361830 4.337351 1.371155 11 C 3.568421 4.745209 2.254446 3.989728 5.069732 12 C 3.497113 4.319285 2.173366 4.262769 4.250496 13 H 2.775721 2.124566 2.856453 3.826386 1.013722 14 H 2.911653 2.213586 4.275120 2.683056 3.281032 15 H 2.855886 4.269537 2.249781 2.631095 5.151060 16 C 4.889576 3.597547 5.459000 5.706302 2.463262 17 C 4.844086 5.493725 3.566755 5.667357 5.151084 18 H 4.642829 3.299481 5.794233 4.934742 3.283951 19 H 4.596425 5.812974 3.316071 4.909255 6.143540 20 C 5.458929 4.361732 5.712661 6.409966 3.027239 21 C 5.452364 5.785328 4.344376 6.406547 5.121245 22 H 5.706216 4.337245 6.409958 6.418817 3.382983 23 H 5.633488 6.424701 4.292128 6.349018 6.183580 24 N 5.067203 4.273409 4.988735 6.114460 2.920708 25 C 6.915097 5.812105 7.117905 7.867938 4.485030 26 N 5.139455 5.135835 4.302425 6.187259 4.220246 27 C 6.902299 7.176993 5.794574 7.860389 6.406682 28 C 6.313161 5.594703 6.082817 7.378236 4.250519 29 C 7.358984 6.440151 7.312779 8.384192 5.069783 30 C 6.392465 6.210262 5.646512 7.460695 5.121351 31 C 7.364926 7.384493 6.425598 8.393479 6.406742 32 H 4.276955 4.154508 3.609137 5.348367 3.208720 33 H 7.613649 6.405305 7.953538 8.503782 5.151134 34 H 7.600594 8.014865 6.398761 8.496992 7.343118 35 C 6.870003 6.406451 6.359946 7.954487 5.151021 36 H 8.406622 7.514466 8.299469 9.441477 6.143588 37 H 8.419439 8.381137 7.501304 9.456191 7.343254 38 H 7.950891 7.462202 7.429882 9.035338 6.183482 6 7 8 9 10 6 C 0.000000 7 C 5.039920 0.000000 8 N 4.455442 2.346091 0.000000 9 C 1.385571 6.096988 5.040448 0.000000 10 C 2.254069 5.812195 4.273517 1.407287 0.000000 11 C 6.062851 1.348081 2.327077 6.963865 6.440253 12 C 5.721893 2.246321 1.333879 6.369308 5.594821 13 H 3.222756 4.269483 2.291765 3.222723 2.124548 14 H 1.077652 5.301172 5.161628 2.208526 3.301549 15 H 5.271118 1.079427 3.373989 6.473038 6.405387 16 C 3.633534 6.915166 5.067280 2.535378 1.414016 17 C 6.898898 3.600271 2.456060 7.370162 6.406654 18 H 2.201995 7.130433 6.115953 1.077607 2.219898 19 H 7.112612 2.195202 3.346434 8.039167 7.514571 20 C 4.736089 7.117908 4.988740 3.809897 2.498002 21 C 7.140783 4.723258 2.996929 7.358319 6.210272 22 H 4.044269 7.867924 6.114476 2.731887 2.108661 23 H 7.832059 3.976953 3.381122 8.382195 7.462428 24 N 5.040137 6.290546 4.009504 4.455023 3.047812 25 C 6.096433 8.496520 6.290541 5.039236 3.842600 26 N 6.391606 5.078255 2.900495 6.391545 5.135943 27 C 8.504798 6.091299 4.450301 8.613972 7.384561 28 C 6.368976 7.283702 4.943008 5.721413 4.319285 29 C 6.963407 8.590387 6.275450 6.062244 4.745202 30 C 7.358366 6.454296 4.255867 7.140674 5.785500 31 C 8.614042 6.969407 5.021688 8.504720 7.177161 32 H 5.387171 4.602675 2.279487 5.387080 4.154522 33 H 6.472398 9.366043 7.227048 5.270361 4.269496 34 H 9.375802 6.471257 5.138516 9.571892 8.381153 35 C 7.369884 7.362163 5.049017 6.898484 5.493716 36 H 8.038701 9.534776 7.199005 7.111986 5.812965 37 H 9.571990 8.041767 6.095949 9.375764 8.015126 38 H 8.381830 8.397711 6.103020 7.831508 6.424599 11 12 13 14 15 11 C 0.000000 12 C 1.463543 0.000000 13 H 4.591594 3.557571 0.000000 14 H 6.465075 6.346587 4.226671 0.000000 15 H 2.193862 3.309122 5.099792 5.313641 0.000000 16 C 7.359065 6.313253 2.775613 4.646210 7.613711 17 C 2.522030 1.424433 4.283720 7.616096 4.623320 18 H 8.030601 7.445836 4.230607 2.671761 7.448707 19 H 1.079254 2.261192 5.632664 7.465779 2.708292 20 C 7.312797 6.082842 2.856251 5.795923 7.953537 21 C 3.803090 2.479197 4.139074 7.990314 5.788281 22 H 8.384203 7.378271 3.826225 4.940413 8.503755 23 H 2.692702 2.140242 5.344289 8.484764 4.886432 24 N 6.275474 4.943035 2.291580 6.114902 7.227049 25 C 8.590400 7.283715 4.269280 7.133194 9.366041 26 N 4.471912 3.011878 3.206524 7.338408 6.153990 27 C 5.052880 3.851225 5.399676 9.389334 7.136692 28 C 7.071535 5.650136 3.557388 7.444957 8.277100 29 C 8.471414 7.071530 4.591396 8.031803 9.545404 30 C 5.809890 4.360397 4.139101 8.363737 7.530179 31 C 6.079983 4.739031 5.399696 9.580168 8.042605 32 H 4.256883 2.825381 2.194998 6.346632 5.648910 33 H 9.545417 8.277115 5.099590 7.453075 10.187416 34 H 5.294704 4.307288 6.349185 10.214245 7.464424 35 C 6.890453 5.427038 4.283489 8.427185 8.415572 36 H 9.327568 7.897107 5.632465 9.105207 10.514815 37 H 7.124525 5.805989 6.349250 10.560581 9.112987 38 H 7.860967 6.399956 5.344033 9.447311 9.458839 16 17 18 19 20 16 C 0.000000 17 C 6.870216 0.000000 18 H 2.921976 8.429662 0.000000 19 H 8.406708 2.847501 9.103849 0.000000 20 C 1.366674 6.360126 4.285275 8.299496 0.000000 21 C 6.392486 1.364548 8.367891 4.210944 5.646510 22 H 1.084460 7.954660 2.694737 9.441495 2.102190 23 H 7.951089 1.081415 9.449360 2.582187 7.430014 24 N 2.464184 5.049215 5.170079 7.199041 1.408030 25 C 2.504919 7.362346 5.312430 9.534798 1.458379 26 N 5.139588 2.448365 7.343941 5.120851 4.302541 27 C 7.365037 2.531642 9.585353 5.260368 6.425712 28 C 3.497117 5.427232 6.355877 7.897127 2.173360 29 C 3.568420 6.890633 6.475816 9.327579 2.254457 30 C 5.452544 3.593799 7.997525 6.387994 4.344532 31 C 6.902510 3.600120 9.396093 6.430272 5.794786 32 H 4.276885 2.769944 6.351781 5.073502 3.608963 33 H 2.855847 8.415752 5.325439 10.514837 2.249779 34 H 8.419525 2.887829 10.565216 5.281784 7.501416 35 C 4.844121 4.853809 7.624657 7.569011 3.566796 36 H 4.596421 7.569180 7.476801 10.132764 3.316082 37 H 7.600924 4.621704 10.221795 7.421487 6.399106 38 H 5.633387 5.694077 8.493853 8.479922 4.292021 21 22 23 24 25 21 C 0.000000 22 H 7.460699 0.000000 23 H 2.100366 9.035496 0.000000 24 N 4.255881 3.413292 6.103156 0.000000 25 C 6.454307 2.714220 8.397820 2.346075 0.000000 26 N 1.376075 6.187388 3.389081 2.900625 5.078380 27 C 1.453854 8.393600 2.768632 5.021807 6.969562 28 C 4.360434 4.262825 6.400054 1.333871 2.246305 29 C 5.809914 3.989823 7.861048 2.327066 1.348086 30 C 2.277188 6.406749 4.367332 2.997091 4.723400 31 C 2.277563 7.860634 4.044245 4.450503 6.091547 32 H 2.116758 5.348267 3.827936 2.279300 4.602456 33 H 7.530188 2.631190 9.458950 3.373970 1.079426 34 H 2.235702 9.456290 2.700112 6.096064 8.041951 35 C 3.593673 5.667460 5.693953 2.456050 3.600370 36 H 6.388021 4.909358 8.479976 3.346421 2.195210 37 H 3.332678 8.497383 4.956004 5.138823 6.471669 38 H 4.367359 6.348981 6.438721 3.381010 3.976851 26 27 28 29 30 26 N 0.000000 27 C 2.254200 0.000000 28 C 3.012021 4.739211 0.000000 29 C 4.472039 6.080165 1.463529 0.000000 30 C 1.376189 2.277617 2.479353 3.803212 0.000000 31 C 2.254235 1.349761 3.851483 5.053141 1.453897 32 H 1.011525 3.233573 2.825138 4.256633 2.116678 33 H 6.154113 8.042762 3.309105 2.193868 5.788420 34 H 3.285604 1.078957 5.806201 7.124758 3.332757 35 C 2.448314 3.600168 1.424509 2.522159 1.364480 36 H 5.120969 6.430473 2.261179 1.079253 4.211034 37 H 3.285664 2.187400 4.307680 5.295139 2.235770 38 H 3.389129 4.044491 2.140138 2.692601 2.100361 31 32 33 34 35 31 C 0.000000 32 H 3.233543 0.000000 33 H 7.136944 5.648697 0.000000 34 H 2.187452 4.229260 9.113177 0.000000 35 C 2.531777 2.769560 4.623430 4.621814 0.000000 36 H 5.260636 5.073240 2.708306 7.421766 2.847654 37 H 1.078947 4.229235 7.464852 2.682471 2.888140 38 H 2.768939 3.827620 4.886338 4.956361 1.081436 36 37 38 36 H 0.000000 37 H 5.282248 0.000000 38 H 2.582112 2.700652 0.000000 Stoichiometry C20H14N4 Framework group CS[SG(C20H14N4)] Deg. of freedom 73 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445044 2.410368 0.000000 2 6 0 -1.119332 2.902238 0.000000 3 6 0 -2.856433 1.107079 0.000000 4 1 0 -3.209825 3.179295 0.000000 5 7 0 -0.000280 2.110170 0.000000 6 6 0 -0.692928 4.243828 0.000000 7 6 0 -4.248302 0.671699 0.000000 8 7 0 -2.004694 -0.014133 0.000000 9 6 0 0.692643 4.243858 0.000000 10 6 0 1.118693 2.902613 0.000000 11 6 0 -4.235566 -0.676322 0.000000 12 6 0 -2.824869 -1.066057 0.000000 13 1 0 0.000000 1.096448 0.000000 14 1 0 -1.341216 5.104675 0.000000 15 1 0 -5.093843 1.342685 0.000000 16 6 0 2.444532 2.411093 0.000000 17 6 0 -2.426610 -2.433682 0.000000 18 1 0 1.330534 5.112380 0.000000 19 1 0 -5.066151 -1.365465 0.000000 20 6 0 2.856228 1.107903 0.000000 21 6 0 -1.138180 -2.883059 0.000000 22 1 0 3.208992 3.180283 0.000000 23 1 0 -3.218892 -3.169717 0.000000 24 7 0 2.004810 -0.013541 0.000000 25 6 0 4.248218 0.672894 0.000000 26 7 0 0.000274 -2.110076 0.000000 27 6 0 -0.674381 -4.260950 0.000000 28 6 0 2.825267 -1.065236 0.000000 29 6 0 4.235848 -0.675136 0.000000 30 6 0 1.139009 -2.882851 0.000000 31 6 0 0.675381 -4.260844 0.000000 32 1 0 0.000326 -1.098551 0.000000 33 1 0 5.093573 1.344113 0.000000 34 1 0 -1.340708 -5.109569 0.000000 35 6 0 2.427199 -2.432997 0.000000 36 1 0 5.066613 -1.364059 0.000000 37 1 0 1.341763 -5.109408 0.000000 38 1 0 3.219829 -3.168689 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2681091 0.2645849 0.1331677 Standard basis: 4-31G** (6D, 7F) There are 320 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 430 basis functions, 722 primitive gaussians, 430 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1857.3605413863 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 430 RedAO= T NBF= 320 110 NBsUse= 430 1.00D-06 NBFU= 320 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -982.295668185 A.U. after 19 cycles Convg = 0.9483D-08 -V/T = 2.0079 ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+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 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 Disk-based method using ON**2 memory for 57 occupieds at a time. Estimated scratch disk usage= 5651926298 words. Actual scratch disk usage= 5623193370 words. JobTyp=1 Pass 1: I= 25 to 81 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1709809476D+00 E2= -0.4512615382D+00 alpha-beta T2 = 0.8550992445D+00 E2= -0.2399043222D+01 beta-beta T2 = 0.1709809476D+00 E2= -0.4512615382D+00 ANorm= 0.1482248677D+01 E2 = -0.3301566299D+01 EUMP2 = -0.98559723448358D+03 IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.53D-03 Max=2.66D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.18D-03 Max=1.03D-01 LinEq1: Iter= 2 NonCon= 1 RMS=6.30D-04 Max=5.21D-02 LinEq1: Iter= 3 NonCon= 1 RMS=2.70D-04 Max=1.63D-02 LinEq1: Iter= 4 NonCon= 1 RMS=8.71D-05 Max=4.16D-03 LinEq1: Iter= 5 NonCon= 1 RMS=3.45D-05 Max=1.77D-03 LinEq1: Iter= 6 NonCon= 1 RMS=1.57D-05 Max=7.04D-04 LinEq1: Iter= 7 NonCon= 1 RMS=5.25D-06 Max=1.92D-04 LinEq1: Iter= 8 NonCon= 1 RMS=1.97D-06 Max=8.06D-05 LinEq1: Iter= 9 NonCon= 1 RMS=7.28D-07 Max=3.47D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.99D-07 Max=1.22D-05 LinEq1: Iter= 11 NonCon= 1 RMS=9.09D-08 Max=4.38D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.95D-08 Max=1.18D-06 LinEq1: Iter= 13 NonCon= 1 RMS=1.21D-08 Max=4.96D-07 LinEq1: Iter= 14 NonCon= 1 RMS=3.38D-09 Max=2.03D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.66D-09 Max=1.08D-07 LinEq1: Iter= 16 NonCon= 1 RMS=7.08D-10 Max=4.02D-08 LinEq1: Iter= 17 NonCon= 1 RMS=2.55D-10 Max=9.20D-09 LinEq1: Iter= 18 NonCon= 1 RMS=1.10D-10 Max=3.26D-09 LinEq1: Iter= 19 NonCon= 1 RMS=3.62D-11 Max=1.54D-09 LinEq1: Iter= 20 NonCon= 0 RMS=1.82D-11 Max=5.96D-10 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025838226 0.000000000 0.040039661 2 6 0.021727943 0.000000000 -0.041241381 3 6 0.053836027 0.000000000 -0.016731678 4 1 0.000351235 0.000000000 -0.001535346 5 7 -0.009041475 0.000000000 0.003475681 6 6 -0.008491417 0.000000000 0.030143875 7 6 -0.012880959 0.000000000 0.008760020 8 7 -0.042853682 0.000000000 0.018191599 9 6 -0.028345920 0.000000000 -0.018124202 10 6 0.043642927 0.000000000 0.017256847 11 6 0.012278109 0.000000000 0.004319149 12 6 0.034335893 0.000000000 -0.030760560 13 1 0.001290838 0.000000000 -0.000456923 14 1 0.000430035 0.000000000 -0.001036161 15 1 0.000357138 0.000000000 -0.000957927 16 6 -0.045678812 0.000000000 -0.013276950 17 6 -0.043033633 0.000000000 -0.012918459 18 1 0.002070261 0.000000000 0.001231595 19 1 -0.001183252 0.000000000 -0.000289076 20 6 0.051583421 0.000000000 -0.022668551 21 6 0.037269329 0.000000000 0.028002796 22 1 0.001273461 0.000000000 0.000942944 23 1 0.001781963 0.000000000 0.000150513 24 7 -0.044297986 0.000000000 0.014352955 25 6 -0.015441392 0.000000000 0.001836907 26 7 0.005136245 0.000000000 -0.001825661 27 6 -0.024230528 0.000000000 -0.020884257 28 6 0.046128622 0.000000000 0.000611749 29 6 0.006428944 0.000000000 -0.011292755 30 6 0.009700841 0.000000000 -0.045742155 31 6 -0.004591667 0.000000000 0.031678913 32 1 -0.002084232 0.000000000 0.000761993 33 1 0.000898349 0.000000000 0.000489143 34 1 0.000774021 0.000000000 0.000653476 35 6 -0.024006172 0.000000000 0.038140229 36 1 -0.000704189 0.000000000 0.000994520 37 1 0.000160875 0.000000000 -0.000989766 38 1 0.001247063 0.000000000 -0.001302758 ------------------------------------------------------------------- Cartesian Forces: Max 0.053836027 RMS 0.018112663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026844810 RMS 0.006987744 Search for a local minimum. Step number 2 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.21D-02 DEPred=-2.14D-02 R= 1.50D+00 SS= 1.41D+00 RLast= 2.93D-01 DXNew= 5.0454D-01 8.8004D-01 Trust test= 1.50D+00 RLast= 2.93D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.587 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05349395 RMS(Int)= 0.00059137 Iteration 2 RMS(Cart)= 0.00058746 RMS(Int)= 0.00027189 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00027189 ClnCor: largest displacement from symmetrization is 1.42D-09 for atom 34. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67211 -0.02385 -0.15489 0.00000 -0.15500 2.51711 R2 2.58264 0.02564 0.10082 0.00000 0.10078 2.68343 R3 2.04941 0.00031 -0.00190 0.00000 -0.00190 2.04751 R4 2.59082 -0.00050 -0.04534 0.00000 -0.04583 2.54499 R5 2.66021 0.01977 0.09722 0.00000 0.09735 2.75756 R6 2.75593 -0.00446 -0.09307 0.00000 -0.09315 2.66278 R7 2.66081 -0.02684 -0.14725 0.00000 -0.14700 2.51381 R8 2.59111 -0.00066 -0.04697 0.00000 -0.04745 2.54366 R9 1.91566 0.00137 -0.04262 0.00000 -0.04262 1.87303 R10 2.61835 -0.01652 -0.05453 0.00000 -0.05407 2.56428 R11 2.03647 -0.00012 -0.00131 0.00000 -0.00131 2.03515 R12 2.54750 0.00763 0.09479 0.00000 0.09456 2.64206 R13 2.03982 0.00019 -0.00216 0.00000 -0.00216 2.03766 R14 2.52067 0.02596 0.06001 0.00000 0.06014 2.58081 R15 2.65939 0.01993 0.09557 0.00000 0.09571 2.75510 R16 2.03638 -0.00010 -0.00149 0.00000 -0.00149 2.03490 R17 2.67210 -0.02379 -0.15490 0.00000 -0.15501 2.51709 R18 2.76570 -0.00812 -0.09960 0.00000 -0.09965 2.66605 R19 2.03949 -0.00012 0.00096 0.00000 0.00096 2.04045 R20 2.69179 -0.02294 -0.14576 0.00000 -0.14573 2.54606 R21 2.58264 0.02562 0.10081 0.00000 0.10078 2.68342 R22 2.04933 0.00032 -0.00204 0.00000 -0.00204 2.04729 R23 2.57862 0.02379 0.09656 0.00000 0.09667 2.67529 R24 2.04358 0.00054 0.00913 0.00000 0.00913 2.05270 R25 2.66079 -0.02683 -0.14729 0.00000 -0.14704 2.51375 R26 2.75594 -0.00444 -0.09306 0.00000 -0.09314 2.66280 R27 2.60040 -0.00806 -0.09798 0.00000 -0.09695 2.50345 R28 2.74739 -0.01715 -0.12527 0.00000 -0.12558 2.62180 R29 2.52065 0.02598 0.05998 0.00000 0.06011 2.58076 R30 2.54751 0.00761 0.09481 0.00000 0.09458 2.64209 R31 2.03982 0.00019 -0.00217 0.00000 -0.00217 2.03765 R32 2.60062 -0.00813 -0.09755 0.00000 -0.09653 2.50409 R33 1.91151 0.00222 -0.02825 0.00000 -0.02825 1.88325 R34 2.55068 0.01761 0.09358 0.00000 0.09247 2.64315 R35 2.03893 -0.00016 -0.00394 0.00000 -0.00394 2.03499 R36 2.76567 -0.00811 -0.09966 0.00000 -0.09970 2.66597 R37 2.69193 -0.02301 -0.14547 0.00000 -0.14544 2.54649 R38 2.03949 -0.00012 0.00096 0.00000 0.00096 2.04045 R39 2.74747 -0.01718 -0.12451 0.00000 -0.12485 2.62262 R40 2.57849 0.02385 0.10144 0.00000 0.10155 2.68005 R41 2.03891 -0.00015 -0.00398 0.00000 -0.00398 2.03493 R42 2.04362 0.00053 0.00921 0.00000 0.00921 2.05283 A1 2.23183 -0.00310 0.00714 0.00000 0.00696 2.23879 A2 1.99821 0.00313 0.00276 0.00000 0.00285 2.00106 A3 2.05314 -0.00003 -0.00990 0.00000 -0.00981 2.04333 A4 2.17037 0.00438 0.00464 0.00000 0.00456 2.17493 A5 2.23381 -0.00126 -0.02136 0.00000 -0.02107 2.21274 A6 1.87900 -0.00312 0.01672 0.00000 0.01652 1.89552 A7 2.17971 -0.00470 -0.01681 0.00000 -0.01689 2.16282 A8 2.18618 -0.00402 -0.02377 0.00000 -0.02382 2.16236 A9 1.91729 0.00872 0.04058 0.00000 0.04071 1.95800 A10 1.90945 0.00308 -0.00188 0.00000 -0.00252 1.90693 A11 2.18702 -0.00152 0.00198 0.00000 0.00230 2.18932 A12 2.18672 -0.00156 -0.00011 0.00000 0.00021 2.18693 A13 1.87855 0.00159 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Maximum Force 0.026845 0.000450 NO RMS Force 0.006988 0.000300 NO Maximum Displacement 0.210758 0.001800 NO RMS Displacement 0.053603 0.001200 NO Predicted change in Energy=-2.796774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064288 0.000000 0.126680 2 6 0 0.074119 0.000000 1.458642 3 6 0 1.172566 0.000000 -0.761096 4 1 0 -0.923760 0.000000 -0.317981 5 7 0 1.188108 0.000000 2.215459 6 6 0 -1.088154 0.000000 2.340965 7 6 0 1.055251 0.000000 -2.165284 8 7 0 2.441880 0.000000 -0.363085 9 6 0 -0.613494 0.000000 3.612201 10 6 0 0.841268 0.000000 3.516053 11 6 0 2.360097 0.000000 -2.667391 12 6 0 3.174708 0.000000 -1.515522 13 1 0 2.117291 0.000000 1.870452 14 1 0 -2.118079 0.000000 2.026179 15 1 0 0.119740 0.000000 -2.701486 16 6 0 1.706462 0.000000 4.528788 17 6 0 4.518007 0.000000 -1.619477 18 1 0 -1.167925 0.000000 4.535320 19 1 0 2.702785 0.000000 -3.691330 20 6 0 3.125380 0.000000 4.473302 21 6 0 5.442801 0.000000 -0.547575 22 1 0 1.251011 0.000000 5.511781 23 1 0 4.927536 0.000000 -2.625564 24 7 0 3.823630 0.000000 3.341078 25 6 0 3.956699 0.000000 5.611043 26 7 0 5.133290 0.000000 0.740532 27 6 0 6.827224 0.000000 -0.638390 28 6 0 5.132268 0.000000 3.731649 29 6 0 5.271488 0.000000 5.135533 30 6 0 6.211088 0.000000 1.511414 31 6 0 7.316292 0.000000 0.672012 32 1 0 4.199623 0.000000 1.089000 33 1 0 3.601181 0.000000 6.629027 34 1 0 7.375278 0.000000 -1.565367 35 6 0 6.215153 0.000000 2.929628 36 1 0 6.201221 0.000000 5.684599 37 1 0 8.337719 0.000000 1.012996 38 1 0 7.183477 0.000000 3.421984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331998 0.000000 3 C 1.420009 2.476655 0.000000 4 H 1.083495 2.037683 2.142646 0.000000 5 N 2.371912 1.346753 2.976595 3.298227 0.000000 6 C 2.496233 1.459237 3.838441 2.664023 2.279719 7 C 2.497020 3.754392 1.409081 2.707215 4.382757 8 N 2.427512 2.987471 1.330252 3.365942 2.867200 9 C 3.550809 2.260670 4.723953 3.942409 2.279618 10 C 3.477290 2.195781 4.289960 4.220798 1.346047 11 C 3.616292 4.716973 2.245927 4.037752 5.021531 12 C 3.517319 4.296429 2.139563 4.269841 4.226913 13 H 2.693614 2.084259 2.795988 3.746628 0.991166 14 H 2.893237 2.264471 4.312452 2.630871 3.311601 15 H 2.828710 4.160379 2.207614 2.601921 5.031676 16 C 4.698435 3.477116 5.316758 5.514457 2.370692 17 C 4.783793 5.405826 3.453809 5.595241 5.078874 18 H 4.577604 3.317924 5.790502 4.859439 3.306456 19 H 4.640998 5.782049 3.305728 4.952909 6.097901 20 C 5.316334 4.289332 5.586806 6.273111 2.975043 21 C 5.420611 5.731287 4.275570 6.370699 5.073142 22 H 5.514311 4.220546 6.273367 6.222198 3.296922 23 H 5.588026 6.343217 4.192380 6.289881 6.117093 24 N 4.946211 4.195521 4.884258 5.993865 2.865832 25 C 6.725258 5.684792 6.953815 7.679336 4.381220 26 N 5.106035 5.109881 4.235826 6.148846 4.211872 27 C 6.806073 7.071207 5.655989 7.757604 6.320133 28 C 6.219343 5.545397 5.988656 7.285258 4.225545 29 C 7.225202 6.366488 7.181323 8.253600 5.020042 30 C 6.300845 6.137196 5.527297 7.365646 5.072081 31 C 7.272478 7.284768 6.308658 8.299309 6.319562 32 H 4.245828 4.142031 3.547665 5.313064 3.215297 33 H 7.402035 6.258837 7.778951 8.290718 5.030159 34 H 7.504238 7.902629 6.254637 8.392258 7.250911 35 C 6.759412 6.314752 6.248930 7.842897 5.077521 36 H 8.279639 7.443124 8.175228 9.316454 6.096412 37 H 8.320770 8.275608 7.381519 9.356628 7.250025 38 H 7.844863 7.375478 7.323197 8.928305 6.115566 6 7 8 9 10 6 C 0.000000 7 C 4.990037 0.000000 8 N 4.446687 2.273909 0.000000 9 C 1.356961 6.013655 5.013802 0.000000 10 C 2.259093 5.685365 4.196388 1.457936 0.000000 11 C 6.080629 1.398118 2.305756 6.948058 6.367245 12 C 5.748433 2.216820 1.365703 6.375266 5.546321 13 H 3.239793 4.173140 2.257000 3.238962 2.082363 14 H 1.076957 5.257222 5.147991 2.186147 3.313225 15 H 5.185106 1.078282 3.295520 6.356121 6.259265 16 C 3.549147 6.725673 4.946844 2.494460 1.331988 17 C 6.863974 3.505508 2.426690 7.328216 6.316017 18 H 2.195805 7.059788 6.084823 1.076821 2.252945 19 H 7.124591 2.245703 3.338455 8.021176 7.443897 20 C 4.722365 6.953867 4.884447 3.836753 2.476589 21 C 7.141221 4.676279 3.006587 7.347275 6.138988 22 H 3.940275 7.679560 5.994349 2.661726 2.037356 23 H 7.800958 3.899545 3.361145 8.343424 7.376791 24 N 5.012569 6.163112 3.953487 4.445400 2.987490 25 C 6.011984 8.299980 6.163188 4.988189 3.754316 26 N 6.423998 5.007412 2.908893 6.424329 5.111258 27 C 8.457527 5.970518 4.393977 8.569236 7.286362 28 C 6.373983 7.169093 4.899494 5.747004 4.296413 29 C 6.946557 8.430812 6.183970 6.078944 4.716944 30 C 7.346230 6.332517 4.209594 7.140605 5.731801 31 C 8.568553 6.873928 4.983103 8.457317 7.072093 32 H 5.433968 4.525201 2.279959 5.434394 4.143565 33 H 6.354316 9.155417 7.087567 5.183119 4.160255 34 H 9.321433 6.348436 5.077784 9.519858 8.277325 35 C 7.326992 7.251394 5.007948 6.862676 5.405786 36 H 8.019656 9.386250 7.120894 7.122863 5.782014 37 H 9.518959 7.945805 6.054298 9.320949 7.903295 38 H 8.341971 8.292932 6.067082 7.799291 6.342906 11 12 13 14 15 11 C 0.000000 12 C 1.410813 0.000000 13 H 4.544334 3.547245 0.000000 14 H 6.487191 6.368456 4.238231 0.000000 15 H 2.240616 3.277093 4.989271 5.230550 0.000000 16 C 7.225803 6.220082 2.689894 4.570576 7.402334 17 C 2.398896 1.347316 4.235923 7.571555 4.529404 18 H 8.020348 7.447895 4.230149 2.683017 7.350473 19 H 1.079762 2.226399 5.592514 7.478678 2.766208 20 C 7.181584 5.989027 2.791250 5.786387 7.778911 21 C 3.741215 2.466003 4.111675 7.986934 5.742327 22 H 8.254024 7.285848 3.742956 4.847699 8.290810 23 H 2.567780 2.074754 5.302041 8.442713 4.808396 24 N 6.184143 4.899761 2.252629 6.085463 7.087411 25 C 8.430990 7.169340 4.168386 7.053664 9.155348 26 N 4.393693 2.987612 3.220710 7.364457 6.081379 27 C 4.906330 3.756359 5.336456 9.333722 7.017600 28 C 6.973711 5.600433 3.543183 7.448232 8.155408 29 C 8.328374 6.973738 4.539793 8.017093 9.378666 30 C 5.682653 4.287417 4.109512 8.345059 7.406285 31 C 5.976243 4.683804 5.335342 9.531060 7.948009 32 H 4.182622 2.798925 2.224135 6.386835 5.568953 33 H 9.378895 8.155706 4.984573 7.341399 9.958861 34 H 5.134832 4.200866 6.281026 10.150026 7.343950 35 C 6.796181 5.385505 4.232532 8.382062 8.298404 36 H 9.192931 7.810347 5.588042 9.088168 10.359095 37 H 7.019773 5.748921 6.279249 10.504773 9.018457 38 H 7.768235 6.359968 5.298443 9.405701 9.348437 16 17 18 19 20 16 C 0.000000 17 C 6.760617 0.000000 18 H 2.874394 8.379221 0.000000 19 H 8.280277 2.754561 9.091763 0.000000 20 C 1.420003 6.249909 4.293753 8.175561 0.000000 21 C 6.303149 1.415704 8.338916 4.170238 5.529887 22 H 1.083379 7.843985 2.608587 9.316914 2.142825 23 H 7.846023 1.086244 9.403877 2.466855 7.324048 24 N 2.427562 5.008919 5.132430 7.121169 1.330220 25 C 2.496966 7.252274 5.236310 9.386503 1.409094 26 N 5.108232 2.438897 7.355659 5.054578 4.238546 27 C 7.274747 2.508987 9.523113 5.131417 6.311343 28 C 3.517326 5.386267 6.351246 7.810442 2.139544 29 C 3.616290 6.796903 6.467325 9.193027 2.245959 30 C 5.421827 3.559354 7.974575 6.275089 4.277193 31 C 6.807710 3.616810 9.322397 6.350055 5.658052 32 H 4.248293 2.727126 6.378691 5.009199 3.550704 33 H 2.828597 8.299300 5.208453 10.359385 2.207608 34 H 8.323112 2.857783 10.497842 5.133411 7.384251 35 C 4.783890 4.855374 7.555666 7.494919 3.453929 36 H 4.640987 7.495515 7.458228 10.007352 3.305759 37 H 7.505623 4.638978 10.137260 7.340515 6.256373 38 H 5.587729 5.702723 8.425286 8.406892 4.192067 21 22 23 24 25 21 C 0.000000 22 H 7.367964 0.000000 23 H 2.140920 8.929346 0.000000 24 N 4.212284 3.366054 6.067902 0.000000 25 C 6.335382 2.707508 8.293625 2.273862 0.000000 26 N 1.324771 6.151171 3.372379 2.911709 5.010613 27 C 1.387398 8.301732 2.749122 4.985754 6.877160 28 C 4.290476 4.270015 6.360509 1.365679 2.216774 29 C 5.685689 4.038044 7.768715 2.305724 1.398135 30 C 2.197658 6.372229 4.331523 3.007928 4.678593 31 C 2.235477 7.759574 4.071874 4.395748 5.973349 32 H 2.055205 5.315572 3.785214 2.283249 4.528563 33 H 7.409127 2.602218 9.349153 3.295465 1.078278 34 H 2.184117 9.359095 2.667481 6.057013 7.949059 35 C 3.561947 5.595553 5.702466 2.426658 3.505795 36 H 6.278152 4.953226 8.407205 3.338418 2.245728 37 H 3.288758 8.394076 4.986829 5.079072 6.351014 38 H 4.334437 6.289786 6.454619 3.360821 3.899241 26 27 28 29 30 26 N 0.000000 27 C 2.184225 0.000000 28 C 2.991117 4.687230 0.000000 29 C 4.397173 5.979842 1.410770 0.000000 30 C 1.325107 2.236355 2.468460 3.743940 0.000000 31 C 2.184077 1.398693 3.759167 4.909607 1.387829 32 H 0.996576 3.144545 2.802396 4.186087 2.055341 33 H 6.084548 7.951270 3.277045 2.240636 5.744700 34 H 3.216160 1.076870 5.752345 7.023389 3.289668 35 C 2.441837 3.620136 1.347544 2.399275 1.418220 36 H 5.058090 6.353903 2.226359 1.079758 4.173197 37 H 3.215992 2.238006 4.203093 5.137810 2.184257 38 H 3.375418 4.075973 2.074452 2.567480 2.143785 31 32 33 34 35 31 C 0.000000 32 H 3.144440 0.000000 33 H 7.020546 5.572255 0.000000 34 H 2.238156 4.138894 9.021745 0.000000 35 C 2.511840 2.729519 4.529724 4.642292 0.000000 36 H 5.135116 5.012577 2.766252 7.344414 2.755006 37 H 1.076840 4.138794 7.346740 2.752135 2.859855 38 H 2.753177 3.787637 4.808115 4.991037 1.086309 36 37 38 36 H 0.000000 37 H 5.136974 0.000000 38 H 2.466629 2.671235 0.000000 Stoichiometry C20H14N4 Framework group CS[SG(C20H14N4)] Deg. of freedom 73 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354544 2.399652 0.000000 2 6 0 -1.104267 2.859030 0.000000 3 6 0 -2.795681 1.049903 0.000000 4 1 0 -3.118372 3.168111 0.000000 5 7 0 -0.003931 2.082497 0.000000 6 6 0 -0.687229 4.257405 0.000000 7 6 0 -4.151379 0.665730 0.000000 8 7 0 -1.976572 0.001747 0.000000 9 6 0 0.669728 4.260304 0.000000 10 6 0 1.091507 2.864711 0.000000 11 6 0 -4.162348 -0.732345 0.000000 12 6 0 -2.797533 -1.089659 0.000000 13 1 0 0.000000 1.091339 0.000000 14 1 0 -1.344218 5.110752 0.000000 15 1 0 -4.982415 1.352805 0.000000 16 6 0 2.343877 2.411101 0.000000 17 6 0 -2.422275 -2.383661 0.000000 18 1 0 1.338791 5.104044 0.000000 19 1 0 -5.000277 -1.413346 0.000000 20 6 0 2.791110 1.063366 0.000000 21 6 0 -1.093553 -2.872247 0.000000 22 1 0 3.103807 3.183252 0.000000 23 1 0 -3.219978 -3.120950 0.000000 24 7 0 1.976904 0.011437 0.000000 25 6 0 4.148577 0.685442 0.000000 26 7 0 0.003329 -2.129368 0.000000 27 6 0 -0.691527 -4.200121 0.000000 28 6 0 2.802883 -1.076146 0.000000 29 6 0 4.166003 -0.712585 0.000000 30 6 0 1.104099 -2.867076 0.000000 31 6 0 0.707162 -4.196930 0.000000 32 1 0 0.001060 -1.132796 0.000000 33 1 0 4.976417 1.376357 0.000000 34 1 0 -1.366444 -5.039249 0.000000 35 6 0 2.433085 -2.371957 0.000000 36 1 0 5.007048 -1.389726 0.000000 37 1 0 1.385684 -5.033107 0.000000 38 1 0 3.234621 -3.105174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2780808 0.2683102 0.1365541 Standard basis: 4-31G** (6D, 7F) There are 320 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 430 basis functions, 722 primitive gaussians, 430 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1880.4307792159 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 430 RedAO= T NBF= 320 110 NBsUse= 430 1.00D-06 NBFU= 320 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -982.279301445 A.U. after 20 cycles Convg = 0.6311D-08 -V/T = 2.0065 ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+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 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 Disk-based method using ON**2 memory for 57 occupieds at a time. Estimated scratch disk usage= 5708897754 words. Actual scratch disk usage= 5680603610 words. JobTyp=1 Pass 1: I= 25 to 81 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1690757213D+00 E2= -0.4517414702D+00 alpha-beta T2 = 0.8423719362D+00 E2= -0.2390078216D+01 beta-beta T2 = 0.1690757213D+00 E2= -0.4517414702D+00 ANorm= 0.1476659534D+01 E2 = -0.3293561156D+01 EUMP2 = -0.98557286260133D+03 IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.45D-03 Max=2.35D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.12D-03 Max=8.90D-02 LinEq1: Iter= 2 NonCon= 1 RMS=5.70D-04 Max=3.95D-02 LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=1.33D-02 LinEq1: Iter= 4 NonCon= 1 RMS=7.45D-05 Max=3.13D-03 LinEq1: Iter= 5 NonCon= 1 RMS=3.07D-05 Max=1.62D-03 LinEq1: Iter= 6 NonCon= 1 RMS=1.46D-05 Max=6.52D-04 LinEq1: Iter= 7 NonCon= 1 RMS=5.27D-06 Max=1.99D-04 LinEq1: Iter= 8 NonCon= 1 RMS=1.95D-06 Max=1.03D-04 LinEq1: Iter= 9 NonCon= 1 RMS=7.55D-07 Max=3.17D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.87D-07 Max=9.71D-06 LinEq1: Iter= 11 NonCon= 1 RMS=8.70D-08 Max=3.81D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.94D-08 Max=1.31D-06 LinEq1: Iter= 13 NonCon= 1 RMS=1.17D-08 Max=4.74D-07 LinEq1: Iter= 14 NonCon= 1 RMS=3.05D-09 Max=1.39D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.51D-09 Max=9.42D-08 LinEq1: Iter= 16 NonCon= 1 RMS=6.45D-10 Max=4.48D-08 LinEq1: Iter= 17 NonCon= 1 RMS=2.29D-10 Max=8.91D-09 LinEq1: Iter= 18 NonCon= 1 RMS=9.17D-11 Max=3.29D-09 LinEq1: Iter= 19 NonCon= 0 RMS=2.47D-11 Max=7.98D-10 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001116162 0.000000000 -0.073707147 2 6 -0.022835776 0.000000000 0.039874059 3 6 -0.038100083 0.000000000 0.030624576 4 1 0.000876874 0.000000000 -0.003614754 5 7 -0.022490765 0.000000000 0.007884337 6 6 0.015322063 0.000000000 -0.014405421 7 6 0.019421662 0.000000000 -0.041205591 8 7 0.037394079 0.000000000 0.016218190 9 6 0.023402581 0.000000000 0.001538362 10 6 -0.042434331 0.000000000 -0.014958787 11 6 -0.051007066 0.000000000 -0.006036893 12 6 -0.030795789 0.000000000 0.014263593 13 1 0.021327184 0.000000000 -0.008084495 14 1 0.000238051 0.000000000 -0.003005070 15 1 0.000415747 0.000000000 -0.002941509 16 6 0.049174847 0.000000000 0.054838385 17 6 0.062865715 0.000000000 0.018224005 18 1 0.000468201 0.000000000 0.001105491 19 1 -0.001913266 0.000000000 0.000572712 20 6 -0.048794830 0.000000000 0.001942120 21 6 -0.035245870 0.000000000 -0.058264695 22 1 0.003061831 0.000000000 0.002284088 23 1 0.002593718 0.000000000 0.003045303 24 7 0.017538478 0.000000000 -0.036749359 25 6 0.041630299 0.000000000 0.018373568 26 7 -0.041115603 0.000000000 0.015872548 27 6 0.048034673 0.000000000 0.019303785 28 6 -0.032438058 0.000000000 0.009058397 29 6 -0.034504864 0.000000000 0.037932687 30 6 0.011681456 0.000000000 0.068305015 31 6 0.023578212 0.000000000 -0.045597708 32 1 -0.017478903 0.000000000 0.006466428 33 1 0.002245727 0.000000000 0.001956121 34 1 0.002157888 0.000000000 0.000859499 35 6 0.035324170 0.000000000 -0.056549238 36 1 -0.001820510 0.000000000 0.000827094 37 1 0.001106724 0.000000000 -0.002054161 38 1 -0.000000630 0.000000000 -0.004195535 ------------------------------------------------------------------- Cartesian Forces: Max 0.073707147 RMS 0.023461755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062595019 RMS 0.013039182 Search for a local minimum. Step number 3 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01227 0.01299 0.01354 0.01362 Eigenvalues --- 0.01431 0.01498 0.01588 0.01629 0.01665 Eigenvalues --- 0.01714 0.01788 0.01847 0.01849 0.01898 Eigenvalues --- 0.01908 0.01913 0.01940 0.02002 0.02009 Eigenvalues --- 0.02070 0.02081 0.02084 0.02124 0.02125 Eigenvalues --- 0.02136 0.02184 0.02232 0.02247 0.02403 Eigenvalues --- 0.02411 0.02419 0.02610 0.02700 0.02902 Eigenvalues --- 0.15825 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.22000 Eigenvalues --- 0.22764 0.22792 0.22817 0.22850 0.23013 Eigenvalues --- 0.23163 0.23381 0.23432 0.23605 0.24633 Eigenvalues --- 0.24741 0.24988 0.25000 0.25000 0.25000 Eigenvalues --- 0.25038 0.31698 0.31826 0.31961 0.33297 Eigenvalues --- 0.33713 0.33933 0.35395 0.35397 0.35957 Eigenvalues --- 0.35994 0.35994 0.35994 0.36059 0.36115 Eigenvalues --- 0.36115 0.36116 0.36237 0.36237 0.36258 Eigenvalues --- 0.36288 0.36860 0.37070 0.37591 0.39945 Eigenvalues --- 0.40552 0.42812 0.43472 0.44163 0.44433 Eigenvalues --- 0.45581 0.46999 0.48466 0.50513 0.53884 Eigenvalues --- 0.55125 0.55892 0.57001 0.57122 0.57580 Eigenvalues --- 0.57750 0.60332 0.610531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.92263850D-03 EMin= 1.21829066D-02 Quartic linear search produced a step of -0.65544. Iteration 1 RMS(Cart)= 0.05029126 RMS(Int)= 0.00025663 Iteration 2 RMS(Cart)= 0.00040232 RMS(Int)= 0.00005314 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005314 ClnCor: largest displacement from symmetrization is 5.19D-10 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51711 0.06246 0.10159 0.00851 0.11011 2.62722 R2 2.68343 -0.01711 -0.06606 0.02347 -0.04259 2.64084 R3 2.04751 0.00068 0.00124 0.00113 0.00238 2.04989 R4 2.54499 0.02024 0.03004 0.01285 0.04285 2.58784 R5 2.75756 -0.01870 -0.06380 0.01711 -0.04668 2.71088 R6 2.66278 0.02814 0.06105 0.01264 0.07354 2.73632 R7 2.51381 0.03461 0.09635 -0.02057 0.07572 2.58953 R8 2.54366 0.02076 0.03110 0.01301 0.04407 2.58773 R9 1.87303 0.02281 0.02794 0.01783 0.04577 1.91880 R10 2.56428 0.01754 0.03544 -0.01445 0.02104 2.58532 R11 2.03515 0.00065 0.00086 0.00034 0.00120 2.03635 R12 2.64206 -0.02839 -0.06198 -0.00490 -0.06692 2.57514 R13 2.03766 0.00110 0.00142 0.00127 0.00269 2.04035 R14 2.58081 0.00076 -0.03942 0.03192 -0.00737 2.57344 R15 2.75510 -0.01777 -0.06273 0.01799 -0.04472 2.71038 R16 2.03490 0.00071 0.00097 0.00041 0.00138 2.03628 R17 2.51709 0.06260 0.10160 0.00875 0.11035 2.62744 R18 2.66605 0.03435 0.06531 0.01558 0.08102 2.74707 R19 2.04045 -0.00115 -0.00063 -0.00124 -0.00187 2.03859 R20 2.54606 0.05419 0.09552 0.00292 0.09844 2.64450 R21 2.68342 -0.01707 -0.06605 0.02347 -0.04258 2.64083 R22 2.04729 0.00079 0.00134 0.00125 0.00258 2.04987 R23 2.67529 -0.02059 -0.06336 0.01879 -0.04458 2.63071 R24 2.05270 -0.00184 -0.00598 -0.00034 -0.00633 2.04638 R25 2.51375 0.03463 0.09638 -0.02054 0.07578 2.58953 R26 2.66280 0.02811 0.06104 0.01265 0.07354 2.73634 R27 2.50345 0.04160 0.06355 0.01614 0.07963 2.58309 R28 2.62180 0.04336 0.08231 0.00438 0.08671 2.70851 R29 2.58076 0.00084 -0.03940 0.03198 -0.00729 2.57347 R30 2.64209 -0.02837 -0.06199 -0.00491 -0.06694 2.57515 R31 2.03765 0.00111 0.00142 0.00128 0.00270 2.04035 R32 2.50409 0.04126 0.06327 0.01579 0.07900 2.58309 R33 1.88325 0.01864 0.01852 0.01613 0.03465 1.91790 R34 2.64315 -0.01908 -0.06061 0.01130 -0.04925 2.59390 R35 2.03499 0.00036 0.00258 -0.00012 0.00246 2.03745 R36 2.66597 0.03432 0.06535 0.01556 0.08104 2.74701 R37 2.54649 0.05387 0.09533 0.00251 0.09783 2.64432 R38 2.04045 -0.00115 -0.00063 -0.00124 -0.00186 2.03859 R39 2.62262 0.04289 0.08183 0.00384 0.08569 2.70831 R40 2.68005 -0.02274 -0.06656 0.01773 -0.04884 2.63121 R41 2.03493 0.00040 0.00261 -0.00007 0.00254 2.03747 R42 2.05283 -0.00190 -0.00603 -0.00041 -0.00645 2.04638 A1 2.23879 -0.00916 -0.00456 -0.01846 -0.02300 2.21579 A2 2.00106 0.00832 -0.00187 0.02347 0.02159 2.02265 A3 2.04333 0.00084 0.00643 -0.00500 0.00142 2.04475 A4 2.17493 0.00747 -0.00299 0.02450 0.02155 2.19647 A5 2.21274 0.00605 0.01381 0.00120 0.01501 2.22775 A6 1.89552 -0.01353 -0.01083 -0.02570 -0.03656 1.85896 A7 2.16282 -0.00193 0.01107 -0.01621 -0.00504 2.15777 A8 2.16236 0.00262 0.01561 -0.00451 0.01120 2.17357 A9 1.95800 -0.00069 -0.02668 0.02072 -0.00616 1.95184 A10 1.90693 0.01140 0.00165 0.02729 0.02886 1.93579 A11 2.18932 -0.00585 -0.00151 -0.01381 -0.01528 2.17404 A12 2.18693 -0.00555 -0.00014 -0.01349 -0.01358 2.17335 A13 1.86277 0.00810 0.01035 0.01221 0.02262 1.88538 A14 2.19565 -0.00705 -0.00476 -0.01677 -0.02156 2.17409 A15 2.22477 -0.00105 -0.00559 0.00456 -0.00106 2.22372 A16 1.85478 -0.00082 0.00638 -0.01116 -0.00497 1.84981 A17 2.17460 0.00322 -0.00457 0.01550 0.01103 2.18563 A18 2.25380 -0.00240 -0.00181 -0.00434 -0.00605 2.24775 A19 1.83334 -0.00809 -0.00238 -0.00860 -0.01089 1.82244 A20 1.86215 0.00825 0.01061 0.01266 0.02335 1.88550 A21 2.24337 -0.00314 -0.02561 0.00683 -0.01882 2.22455 A22 2.17766 -0.00511 0.01500 -0.01949 -0.00453 2.17313 A23 1.89741 -0.01422 -0.01179 -0.02646 -0.03827 1.85914 A24 2.17399 0.00780 -0.00237 0.02472 0.02238 2.19637 A25 2.21179 0.00642 0.01415 0.00174 0.01588 2.22768 A26 1.81901 0.01141 0.02018 0.00857 0.02881 1.84782 A27 2.26109 -0.00737 -0.00468 -0.01297 -0.01769 2.24340 A28 2.20309 -0.00404 -0.01549 0.00440 -0.01112 2.19196 A29 1.95965 -0.00181 0.00251 -0.00952 -0.00679 1.95286 A30 2.21443 -0.01007 -0.01208 -0.00684 -0.01904 2.19538 A31 2.10911 0.01188 0.00957 0.01637 0.02583 2.13494 A32 2.23871 -0.00908 -0.00452 -0.01835 -0.02286 2.21585 A33 2.00071 0.00837 -0.00172 0.02360 0.02187 2.02259 A34 2.04377 0.00071 0.00624 -0.00525 0.00098 2.04475 A35 2.20542 0.00075 -0.01027 0.01371 0.00343 2.20884 A36 2.03460 0.00327 0.00094 0.00781 0.00876 2.04336 A37 2.04317 -0.00402 0.00933 -0.02152 -0.01218 2.03098 A38 2.16249 0.00261 0.01556 -0.00451 0.01115 2.17365 A39 2.16273 -0.00193 0.01111 -0.01622 -0.00501 2.15772 A40 1.95796 -0.00068 -0.02667 0.02072 -0.00614 1.95182 A41 2.19392 -0.00189 0.01023 -0.01384 -0.00362 2.19030 A42 2.21715 0.00257 0.00913 0.00040 0.00955 2.22670 A43 1.87211 -0.00068 -0.01935 0.01345 -0.00593 1.86618 A44 1.83337 -0.00812 -0.00240 -0.00863 -0.01094 1.82243 A45 1.85479 -0.00080 0.00637 -0.01114 -0.00496 1.84983 A46 2.17458 0.00322 -0.00456 0.01551 0.01104 2.18562 A47 2.25382 -0.00242 -0.00181 -0.00436 -0.00608 2.24773 A48 1.95586 -0.01550 -0.00458 -0.02089 -0.02555 1.93032 A49 2.16382 0.00770 0.00229 0.01028 0.01261 2.17644 A50 2.16350 0.00780 0.00228 0.01061 0.01293 2.17643 A51 1.86250 0.00830 0.02157 -0.00311 0.01852 1.88102 A52 2.17024 -0.00182 -0.01244 0.01050 -0.00197 2.16827 A53 2.25044 -0.00649 -0.00912 -0.00739 -0.01654 2.23390 A54 1.95968 -0.00181 0.00250 -0.00951 -0.00679 1.95289 A55 2.21407 -0.00993 -0.01193 -0.00662 -0.01867 2.19541 A56 2.10943 0.01174 0.00943 0.01613 0.02546 2.13489 A57 1.81898 0.01141 0.02019 0.00857 0.02882 1.84780 A58 2.26111 -0.00738 -0.00469 -0.01298 -0.01771 2.24340 A59 2.20309 -0.00403 -0.01549 0.00442 -0.01111 2.19198 A60 1.87116 -0.00026 -0.01880 0.01398 -0.00485 1.86631 A61 2.19454 -0.00211 0.00973 -0.01407 -0.00434 2.19020 A62 2.21748 0.00237 0.00907 0.00009 0.00919 2.22667 A63 1.86314 0.00814 0.02116 -0.00342 0.01781 1.88095 A64 2.25020 -0.00641 -0.00902 -0.00720 -0.01626 2.23395 A65 2.16984 -0.00173 -0.01214 0.01062 -0.00155 2.16829 A66 2.20541 0.00069 -0.01011 0.01344 0.00330 2.20871 A67 2.03372 0.00349 0.00133 0.00839 0.00972 2.04344 A68 2.04406 -0.00418 0.00878 -0.02182 -0.01303 2.03103 D1 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0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D87 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D88 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D91 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D95 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D99 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.062595 0.000450 NO RMS Force 0.013039 0.000300 NO Maximum Displacement 0.200462 0.001800 NO RMS Displacement 0.050298 0.001200 NO Predicted change in Energy=-1.294071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018174 0.000000 0.050193 2 6 0 0.039296 0.000000 1.440298 3 6 0 1.122008 0.000000 -0.806825 4 1 0 -0.964796 0.000000 -0.408565 5 7 0 1.161364 0.000000 2.225342 6 6 0 -1.083207 0.000000 2.333537 7 6 0 1.016099 0.000000 -2.250945 8 7 0 2.427911 0.000000 -0.391615 9 6 0 -0.604387 0.000000 3.615103 10 6 0 0.828567 0.000000 3.553657 11 6 0 2.295149 0.000000 -2.721049 12 6 0 3.150692 0.000000 -1.545781 13 1 0 2.112708 0.000000 1.870438 14 1 0 -2.114135 0.000000 2.019869 15 1 0 0.090930 0.000000 -2.807566 16 6 0 1.723994 0.000000 4.617319 17 6 0 4.547135 0.000000 -1.636814 18 1 0 -1.176292 0.000000 4.528361 19 1 0 2.634891 0.000000 -3.744929 20 6 0 3.119374 0.000000 4.540939 21 6 0 5.447301 0.000000 -0.574892 22 1 0 1.282400 0.000000 5.608112 23 1 0 4.976270 0.000000 -2.631052 24 7 0 3.833481 0.000000 3.371399 25 6 0 3.985978 0.000000 5.700992 26 7 0 5.111580 0.000000 0.750149 27 6 0 6.878986 0.000000 -0.642573 28 6 0 5.135869 0.000000 3.769331 29 6 0 5.260096 0.000000 5.217670 30 6 0 6.233793 0.000000 1.530590 31 6 0 7.359266 0.000000 0.643291 32 1 0 4.160837 0.000000 1.105296 33 1 0 3.652117 0.000000 6.727783 34 1 0 7.442750 0.000000 -1.561609 35 6 0 6.250134 0.000000 2.922869 36 1 0 6.187788 0.000000 5.768250 37 1 0 8.387464 0.000000 0.967772 38 1 0 7.225934 0.000000 3.392423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390265 0.000000 3 C 1.397473 2.494359 0.000000 4 H 1.084753 2.103924 2.124468 0.000000 5 N 2.457266 1.369427 3.032423 3.384971 0.000000 6 C 2.535093 1.434534 3.837297 2.744658 2.247177 7 C 2.508205 3.818301 1.447998 2.705237 4.478644 8 N 2.449904 3.010213 1.370321 3.392749 2.907337 9 C 3.618862 2.268062 4.746987 4.039777 2.247067 10 C 3.595969 2.255933 4.370344 4.349179 1.369370 11 C 3.586698 4.733464 2.245109 3.996852 5.074668 12 C 3.515652 4.312477 2.159077 4.269719 4.263660 13 H 2.774953 2.117559 2.854685 3.829476 1.015387 14 H 2.902820 2.230061 4.296839 2.686685 3.281938 15 H 2.858686 4.248178 2.250797 2.621023 5.145483 16 C 4.875290 3.596062 5.457446 5.699921 2.457255 17 C 4.832958 5.457951 3.524255 5.647121 5.136117 18 H 4.634732 3.318703 5.809165 4.941455 3.281544 19 H 4.609790 5.798594 3.304734 4.908061 6.149424 20 C 5.457495 4.370453 5.708595 6.417012 3.032457 21 C 5.464994 5.771266 4.331507 6.414254 5.119626 22 H 5.699888 4.349250 6.416941 6.422639 3.384934 23 H 5.636647 6.399187 4.264169 6.343162 6.175603 24 N 5.058357 4.257345 4.980927 6.108321 2.907517 25 C 6.904708 5.807737 7.110134 7.863641 4.478681 26 N 5.141276 5.119020 4.282621 6.185868 4.216681 27 C 6.895699 7.149804 5.759320 7.847271 6.396572 28 C 6.326357 5.603521 6.087058 7.394115 4.263870 29 C 7.360745 6.444012 7.308783 8.390697 5.074803 30 C 6.389483 6.195155 5.620841 7.455200 5.119787 31 C 7.365011 7.363231 6.403610 8.390256 6.396629 32 H 4.274915 4.135133 3.590360 5.344519 3.201771 33 H 7.602352 6.403903 7.948067 8.499609 5.145466 34 H 7.597515 7.988903 6.365648 8.486244 7.334631 35 C 6.862186 6.385337 6.341001 7.946929 5.136353 36 H 8.411915 7.518984 8.300226 9.450530 6.149564 37 H 8.419440 8.361530 7.479040 9.452993 7.334712 38 H 7.944955 7.447050 7.408886 9.029705 6.175847 6 7 8 9 10 6 C 0.000000 7 C 5.042277 0.000000 8 N 4.444592 2.334592 0.000000 9 C 1.368093 6.085761 5.024800 0.000000 10 C 2.267944 5.807630 4.257120 1.434271 0.000000 11 C 6.079649 1.362706 2.333215 6.968080 6.443819 12 C 5.742387 2.248054 1.361805 6.382425 5.603261 13 H 3.229292 4.264780 2.283909 3.229003 2.117131 14 H 1.077590 5.295113 5.142513 2.196385 3.318433 15 H 5.273475 1.079706 3.361294 6.460197 6.403848 16 C 3.618844 6.904648 5.058154 2.534915 1.390383 17 C 6.889443 3.584044 2.457973 7.356684 6.385040 18 H 2.196797 7.124996 6.098889 1.077551 2.229239 19 H 7.125447 2.202833 3.359695 8.041330 7.518787 20 C 4.747032 7.110096 4.980785 3.837131 2.494499 21 C 7.148881 4.737585 3.024948 7.360638 6.194968 22 H 4.039670 7.863567 6.108102 2.744458 2.103984 23 H 7.833543 3.978371 3.392523 8.376048 7.446748 24 N 5.025035 6.288751 4.016952 4.444555 3.010437 25 C 6.085753 8.488432 6.288675 5.042062 3.818415 26 N 6.393942 5.077354 2.916454 6.393765 5.118970 27 C 8.500220 6.079498 4.458144 8.609801 7.363146 28 C 6.382665 7.294945 4.964525 5.742328 4.312699 29 C 6.968193 8.590211 6.283737 6.079506 4.733645 30 C 7.360924 6.443938 4.263755 7.148839 5.771419 31 C 8.610010 6.972257 5.038779 8.500084 7.149843 32 H 5.385960 4.599318 2.289929 5.385767 4.135033 33 H 6.460084 9.357679 7.223885 5.273197 4.248236 34 H 9.373585 6.463515 5.149514 9.568425 8.361421 35 C 7.356983 7.359584 5.059170 6.889387 5.458140 36 H 8.041432 9.542215 7.216691 7.125286 5.798766 37 H 9.568643 8.043455 6.112627 9.373460 7.988976 38 H 8.376339 8.391046 6.110644 7.833487 6.399399 11 12 13 14 15 11 C 0.000000 12 C 1.453688 0.000000 13 H 4.595111 3.570430 0.000000 14 H 6.474419 6.358637 4.229483 0.000000 15 H 2.205916 3.309720 5.096206 5.307207 0.000000 16 C 7.360562 6.326079 2.774248 4.634434 7.602356 17 C 2.499401 1.399406 4.269339 7.598937 4.607431 18 H 8.037715 7.457748 4.228720 2.678074 7.444574 19 H 1.078774 2.258828 5.639594 7.469012 2.711159 20 C 7.308613 6.086801 2.853936 5.809081 7.948082 21 C 3.813404 2.493399 4.135113 7.994255 5.803063 22 H 8.390505 7.393828 3.828787 4.940844 8.499602 23 H 2.682631 2.123805 5.335110 8.479676 4.888528 24 N 6.283660 4.964359 2.283406 6.099244 7.224008 25 C 8.590092 7.294753 4.264069 7.124749 9.357722 26 N 4.470067 3.019333 3.201294 7.336426 6.153394 27 C 5.033053 3.836138 5.388194 9.378956 7.124949 28 C 7.084824 5.673741 3.570056 7.458095 8.288968 29 C 8.474324 7.084762 4.594563 8.037737 9.545925 30 C 5.795632 4.355407 4.135075 8.362255 7.520263 31 C 6.079808 4.743852 5.388159 9.572893 8.045938 32 H 4.256960 2.837006 2.186384 6.341271 5.645762 33 H 9.545774 8.288745 5.095447 7.444066 10.178651 34 H 5.276561 4.292087 6.339424 10.205932 7.456652 35 C 6.891714 5.438325 4.269181 8.412872 8.412710 36 H 9.339210 7.919534 5.639080 9.108913 10.522182 37 H 7.122058 5.808763 6.339352 10.554170 9.115134 38 H 7.854119 6.402613 5.334934 9.440381 9.452415 16 17 18 19 20 16 C 0.000000 17 C 6.861800 0.000000 18 H 2.901650 8.412313 0.000000 19 H 8.411713 2.846195 9.108921 0.000000 20 C 1.397469 6.340594 4.295685 8.300020 0.000000 21 C 6.389215 1.392113 8.361530 4.237781 5.620585 22 H 1.084747 7.946536 2.685336 9.450322 2.124460 23 H 7.944569 1.082897 9.439874 2.592832 7.408476 24 N 2.449950 5.058804 5.141633 7.216560 1.370319 25 C 2.508171 7.359232 5.293779 9.542057 1.448007 26 N 5.141084 2.452792 7.335681 5.132223 4.282403 27 C 7.364808 2.534964 9.572150 5.257086 6.403396 28 C 3.515676 5.438107 6.357634 7.919532 2.159081 29 C 3.586704 6.891463 6.473194 9.339158 2.245140 30 C 5.464996 3.588490 7.993497 6.386172 4.331490 31 C 6.895592 3.620354 9.378140 6.447960 5.759196 32 H 4.274635 2.769187 6.340530 5.084604 3.590026 33 H 2.858622 8.412345 5.305751 10.521998 2.250800 34 H 8.419223 2.896592 10.553465 5.280378 7.478815 35 C 4.832919 4.867332 7.597988 7.584821 3.524175 36 H 4.609784 7.584637 7.467731 10.154982 3.304763 37 H 7.597436 4.640259 10.205059 7.436508 6.365556 38 H 5.636640 5.698175 8.478665 8.486429 4.264144 21 22 23 24 25 21 C 0.000000 22 H 7.454927 0.000000 23 H 2.109422 9.029312 0.000000 24 N 4.263523 3.392772 6.110268 0.000000 25 C 6.443771 2.705173 8.390687 2.334580 0.000000 26 N 1.366910 6.185662 3.383907 2.916245 5.077187 27 C 1.433283 8.390043 2.752158 5.038558 6.972109 28 C 4.355372 4.269700 6.402372 1.361824 2.248014 29 C 5.795586 3.996813 7.853851 2.333227 1.362710 30 C 2.247582 6.414240 4.347485 3.024909 4.737608 31 C 2.267064 7.847148 4.049690 4.457996 6.079425 32 H 2.116134 5.344225 3.824294 2.289625 4.599021 33 H 7.520090 2.620920 9.452046 3.361281 1.079705 34 H 2.226078 9.452767 2.688351 6.112396 8.043298 35 C 3.588715 5.647026 5.698137 2.457924 3.583904 36 H 6.386218 4.908001 8.486227 3.359712 2.202837 37 H 3.320297 8.486147 4.958607 5.149387 6.463471 38 H 4.347772 6.343096 6.429871 3.392518 3.978292 26 27 28 29 30 26 N 0.000000 27 C 2.250200 0.000000 28 C 3.019280 4.743769 0.000000 29 C 4.469989 6.079740 1.453657 0.000000 30 C 1.366913 2.266916 2.493471 3.813482 0.000000 31 C 2.250225 1.372631 3.836094 5.033036 1.433174 32 H 1.014909 3.231622 2.836859 4.256758 2.116134 33 H 6.153222 8.045796 3.309677 2.205911 5.803092 34 H 3.283075 1.078173 5.808668 7.121980 3.320131 35 C 2.452962 3.620474 1.399316 2.499257 1.392375 36 H 5.132209 6.447977 2.258808 1.078773 4.237910 37 H 3.283105 2.206517 4.292040 5.276558 2.225997 38 H 3.384096 4.049885 2.123777 2.682544 2.109684 31 32 33 34 35 31 C 0.000000 32 H 3.231624 0.000000 33 H 7.124886 5.645455 0.000000 34 H 2.206480 4.228869 9.114983 0.000000 35 C 2.535083 2.769248 4.607284 4.640353 0.000000 36 H 5.257144 5.084454 2.711150 7.436516 2.846064 37 H 1.078184 4.228864 7.456624 2.700047 2.896651 38 H 2.752363 3.824365 4.888435 4.958775 1.082897 36 37 38 36 H 0.000000 37 H 5.280451 0.000000 38 H 2.592740 2.688510 0.000000 Stoichiometry C20H14N4 Framework group CS[SG(C20H14N4)] Deg. of freedom 73 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.438392 2.416752 0.000000 2 6 0 1.128887 2.883691 0.000000 3 6 0 2.854669 1.082719 0.000000 4 1 0 3.212284 3.176871 0.000000 5 7 0 0.000661 2.107523 0.000000 6 6 0 0.685218 4.247893 0.000000 7 6 0 4.244458 0.676287 0.000000 8 7 0 2.008500 0.004861 0.000000 9 6 0 -0.682874 4.248105 0.000000 10 6 0 -1.127046 2.884344 0.000000 11 6 0 4.236963 -0.686399 0.000000 12 6 0 2.836535 -1.076282 0.000000 13 1 0 0.000000 1.092136 0.000000 14 1 0 1.339995 5.103737 0.000000 15 1 0 5.089779 1.347999 0.000000 16 6 0 -2.436898 2.418024 0.000000 17 6 0 2.432861 -2.416203 0.000000 18 1 0 -1.338079 5.103572 0.000000 19 1 0 5.077075 -1.363131 0.000000 20 6 0 -2.853926 1.084229 0.000000 21 6 0 1.122980 -2.887571 0.000000 22 1 0 -3.210355 3.178576 0.000000 23 1 0 3.213908 -3.166291 0.000000 24 7 0 -2.008452 0.005828 0.000000 25 6 0 -4.243974 0.678658 0.000000 26 7 0 -0.000637 -2.109157 0.000000 27 6 0 0.685093 -4.252326 0.000000 28 6 0 -2.837206 -1.074787 0.000000 29 6 0 -4.237360 -0.684036 0.000000 30 6 0 -1.124602 -2.887074 0.000000 31 6 0 -0.687538 -4.251978 0.000000 32 1 0 -0.000414 -1.094248 0.000000 33 1 0 -5.088872 1.350901 0.000000 34 1 0 1.348560 -5.102191 0.000000 35 6 0 -2.434470 -2.414895 0.000000 36 1 0 -5.077907 -1.360227 0.000000 37 1 0 -1.351487 -5.101478 0.000000 38 1 0 -3.215963 -3.164518 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2679527 0.2652818 0.1333053 Standard basis: 4-31G** (6D, 7F) There are 320 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 430 basis functions, 722 primitive gaussians, 430 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1858.1919260551 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 430 RedAO= T NBF= 320 110 NBsUse= 430 1.00D-06 NBFU= 320 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -982.289548215 A.U. after 19 cycles Convg = 0.4471D-08 -V/T = 2.0080 ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+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 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 Disk-based method using ON**2 memory for 57 occupieds at a time. Estimated scratch disk usage= 5644696962 words. Actual scratch disk usage= 5616073602 words. JobTyp=1 Pass 1: I= 25 to 81 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1822809023D+00 E2= -0.4600178949D+00 alpha-beta T2 = 0.8764881172D+00 E2= -0.2411073301D+01 beta-beta T2 = 0.1822809023D+00 E2= -0.4600178949D+00 ANorm= 0.1497013668D+01 E2 = -0.3331109090D+01 EUMP2 = -0.98562065730528D+03 IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=2.90D-03 Max=9.39D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.19D-04 Max=2.28D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=1.97D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.61D-04 Max=7.80D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.60D-05 Max=4.38D-03 LinEq1: Iter= 5 NonCon= 1 RMS=2.55D-05 Max=2.20D-03 LinEq1: Iter= 6 NonCon= 1 RMS=1.30D-05 Max=1.00D-03 LinEq1: Iter= 7 NonCon= 1 RMS=5.11D-06 Max=3.80D-04 LinEq1: Iter= 8 NonCon= 1 RMS=2.20D-06 Max=1.22D-04 LinEq1: Iter= 9 NonCon= 1 RMS=8.67D-07 Max=3.09D-05 LinEq1: Iter= 10 NonCon= 1 RMS=3.98D-07 Max=1.84D-05 LinEq1: Iter= 11 NonCon= 1 RMS=1.23D-07 Max=3.68D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.56D-08 Max=1.86D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.23D-08 Max=1.66D-06 LinEq1: Iter= 14 NonCon= 1 RMS=7.62D-09 Max=5.69D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.56D-09 Max=9.73D-08 LinEq1: Iter= 16 NonCon= 1 RMS=5.48D-10 Max=2.69D-08 LinEq1: Iter= 17 NonCon= 1 RMS=2.21D-10 Max=1.35D-08 LinEq1: Iter= 18 NonCon= 1 RMS=1.11D-10 Max=7.35D-09 LinEq1: Iter= 19 NonCon= 1 RMS=3.23D-11 Max=1.02D-09 LinEq1: Iter= 20 NonCon= 0 RMS=1.17D-11 Max=3.02D-10 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001777034 0.000000000 0.000730651 2 6 -0.001710161 0.000000000 -0.000220997 3 6 0.003312318 0.000000000 0.005705245 4 1 0.000324107 0.000000000 0.000263618 5 7 0.000854345 0.000000000 -0.000424347 6 6 0.001840682 0.000000000 -0.000521868 7 6 0.004502569 0.000000000 -0.002850766 8 7 -0.005622731 0.000000000 0.001778703 9 6 0.001732635 0.000000000 -0.000774980 10 6 -0.000899513 0.000000000 0.001600389 11 6 -0.005505091 0.000000000 0.003649102 12 6 0.009120323 0.000000000 -0.007416222 13 1 -0.000087846 0.000000000 -0.000014652 14 1 -0.000389311 0.000000000 -0.000641841 15 1 0.000495329 0.000000000 -0.000359610 16 6 -0.002067522 0.000000000 0.000402918 17 6 -0.006813978 0.000000000 0.001458018 18 1 0.000020346 0.000000000 0.000712369 19 1 0.000101653 0.000000000 -0.000422289 20 6 -0.001029350 0.000000000 -0.006374127 21 6 0.005586633 0.000000000 -0.002358143 22 1 0.000072756 0.000000000 -0.000404478 23 1 0.000619364 0.000000000 -0.000342727 24 7 -0.005410606 0.000000000 0.002374422 25 6 0.005116781 0.000000000 -0.000847741 26 7 0.000543240 0.000000000 -0.000305948 27 6 -0.004848643 0.000000000 0.001552863 28 6 0.011620351 0.000000000 -0.000156786 29 6 -0.006489914 0.000000000 0.000730131 30 6 0.005842810 0.000000000 -0.001407594 31 6 -0.004688507 0.000000000 0.001971464 32 1 -0.000472822 0.000000000 0.000175383 33 1 0.000607988 0.000000000 -0.000049545 34 1 0.000298685 0.000000000 0.000078195 35 6 -0.006016565 0.000000000 0.002875149 36 1 0.000355607 0.000000000 0.000252884 37 1 0.000168616 0.000000000 -0.000263393 38 1 0.000692455 0.000000000 -0.000153450 ------------------------------------------------------------------- Cartesian Forces: Max 0.011620351 RMS 0.002672883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005308317 RMS 0.001185873 Search for a local minimum. Step number 4 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.34D-02 DEPred=-1.29D-02 R= 1.81D+00 SS= 1.41D+00 RLast= 2.64D-01 DXNew= 8.4853D-01 7.9131D-01 Trust test= 1.81D+00 RLast= 2.64D-01 DXMaxT set to 7.91D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01219 0.01226 0.01293 0.01353 0.01357 Eigenvalues --- 0.01419 0.01496 0.01581 0.01615 0.01665 Eigenvalues --- 0.01701 0.01778 0.01840 0.01842 0.01897 Eigenvalues --- 0.01907 0.01913 0.01940 0.01999 0.02006 Eigenvalues --- 0.02062 0.02068 0.02073 0.02115 0.02116 Eigenvalues --- 0.02131 0.02183 0.02227 0.02247 0.02395 Eigenvalues --- 0.02406 0.02413 0.02606 0.02701 0.02902 Eigenvalues --- 0.15476 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16027 0.21713 Eigenvalues --- 0.22000 0.22761 0.22782 0.22809 0.22836 Eigenvalues --- 0.23167 0.23381 0.23496 0.23686 0.24743 Eigenvalues --- 0.24766 0.24982 0.25000 0.25000 0.25000 Eigenvalues --- 0.25665 0.31756 0.31830 0.32015 0.32358 Eigenvalues --- 0.33715 0.33861 0.35380 0.35397 0.35872 Eigenvalues --- 0.35994 0.35994 0.35997 0.36012 0.36115 Eigenvalues --- 0.36115 0.36119 0.36203 0.36237 0.36283 Eigenvalues --- 0.36395 0.37001 0.37105 0.37592 0.39046 Eigenvalues --- 0.39787 0.43101 0.43339 0.44139 0.44288 Eigenvalues --- 0.46240 0.46413 0.48472 0.49189 0.51491 Eigenvalues --- 0.55379 0.56112 0.57045 0.57222 0.57585 Eigenvalues --- 0.57874 0.60619 0.610141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.08467526D-04 EMin= 1.21866170D-02 Quartic linear search produced a step of 0.01761. Iteration 1 RMS(Cart)= 0.00404095 RMS(Int)= 0.00001094 Iteration 2 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 ClnCor: largest displacement from symmetrization is 1.49D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62722 -0.00228 -0.00079 -0.00147 -0.00226 2.62496 R2 2.64084 0.00048 0.00103 -0.00037 0.00066 2.64150 R3 2.04989 -0.00041 0.00001 -0.00110 -0.00109 2.04879 R4 2.58784 -0.00058 -0.00005 0.00027 0.00022 2.58807 R5 2.71088 -0.00182 0.00089 -0.00551 -0.00462 2.70626 R6 2.73632 0.00205 -0.00035 0.00794 0.00760 2.74392 R7 2.58953 -0.00279 -0.00126 -0.00298 -0.00423 2.58530 R8 2.58773 -0.00042 -0.00006 0.00069 0.00063 2.58836 R9 1.91880 -0.00008 0.00006 0.00122 0.00128 1.92008 R10 2.58532 0.00018 -0.00058 0.00125 0.00067 2.58599 R11 2.03635 0.00056 0.00000 0.00161 0.00160 2.03796 R12 2.57514 -0.00463 0.00049 -0.01028 -0.00979 2.56535 R13 2.04035 -0.00024 0.00001 -0.00060 -0.00059 2.03976 R14 2.57344 0.00531 0.00093 0.00932 0.01025 2.58369 R15 2.71038 -0.00168 0.00090 -0.00512 -0.00422 2.70616 R16 2.03628 0.00059 0.00000 0.00171 0.00170 2.03798 R17 2.62744 -0.00250 -0.00079 -0.00205 -0.00284 2.62460 R18 2.74707 -0.00119 -0.00033 -0.00060 -0.00093 2.74615 R19 2.03859 0.00043 -0.00002 0.00116 0.00114 2.03973 R20 2.64450 -0.00487 -0.00083 -0.00916 -0.00999 2.63450 R21 2.64083 0.00059 0.00102 -0.00018 0.00085 2.64168 R22 2.04987 -0.00040 0.00001 -0.00108 -0.00107 2.04880 R23 2.63071 0.00096 0.00092 0.00037 0.00128 2.63200 R24 2.04638 0.00056 0.00005 0.00135 0.00140 2.04778 R25 2.58953 -0.00282 -0.00126 -0.00307 -0.00432 2.58520 R26 2.73634 0.00194 -0.00035 0.00761 0.00727 2.74360 R27 2.58309 0.00074 -0.00031 0.00487 0.00455 2.58764 R28 2.70851 -0.00465 -0.00068 -0.01038 -0.01107 2.69745 R29 2.57347 0.00527 0.00093 0.00926 0.01019 2.58366 R30 2.57515 -0.00454 0.00049 -0.01011 -0.00962 2.56553 R31 2.04035 -0.00024 0.00001 -0.00059 -0.00058 2.03977 R32 2.58309 0.00083 -0.00031 0.00506 0.00475 2.58784 R33 1.91790 0.00050 0.00011 0.00220 0.00231 1.92021 R34 2.59390 -0.00006 0.00076 -0.00189 -0.00112 2.59278 R35 2.03745 0.00009 -0.00003 0.00033 0.00031 2.03776 R36 2.74701 -0.00127 -0.00033 -0.00083 -0.00116 2.74585 R37 2.64432 -0.00468 -0.00084 -0.00865 -0.00949 2.63483 R38 2.03859 0.00043 -0.00002 0.00116 0.00115 2.03973 R39 2.70831 -0.00461 -0.00069 -0.01027 -0.01096 2.69735 R40 2.63121 0.00063 0.00093 -0.00035 0.00058 2.63179 R41 2.03747 0.00008 -0.00003 0.00031 0.00029 2.03776 R42 2.04638 0.00056 0.00005 0.00134 0.00139 2.04776 A1 2.21579 -0.00094 -0.00028 -0.00323 -0.00352 2.21227 A2 2.02265 0.00037 0.00043 0.00023 0.00066 2.02331 A3 2.04475 0.00058 -0.00015 0.00300 0.00286 2.04760 A4 2.19647 -0.00104 0.00046 -0.00366 -0.00320 2.19328 A5 2.22775 0.00058 -0.00011 0.00220 0.00209 2.22984 A6 1.85896 0.00045 -0.00035 0.00146 0.00111 1.86007 A7 2.15777 -0.00127 -0.00039 -0.00520 -0.00559 2.15219 A8 2.17357 0.00248 -0.00022 0.01171 0.01149 2.18505 A9 1.95184 -0.00120 0.00061 -0.00651 -0.00590 1.94595 A10 1.93579 -0.00055 0.00046 -0.00241 -0.00194 1.93385 A11 2.17404 0.00023 -0.00023 0.00090 0.00067 2.17471 A12 2.17335 0.00032 -0.00024 0.00151 0.00128 2.17463 A13 1.88538 -0.00012 0.00012 -0.00009 0.00002 1.88541 A14 2.17409 -0.00045 -0.00025 -0.00279 -0.00304 2.17105 A15 2.22372 0.00057 0.00013 0.00288 0.00301 2.22673 A16 1.84981 0.00158 -0.00026 0.00422 0.00396 1.85376 A17 2.18563 -0.00021 0.00032 0.00111 0.00143 2.18706 A18 2.24775 -0.00136 -0.00006 -0.00533 -0.00539 2.24236 A19 1.82244 0.00036 -0.00013 0.00452 0.00439 1.82684 A20 1.88550 -0.00016 0.00013 -0.00018 -0.00006 1.88545 A21 2.22455 0.00048 0.00036 0.00087 0.00123 2.22578 A22 2.17313 -0.00032 -0.00048 -0.00069 -0.00117 2.17196 A23 1.85914 0.00037 -0.00036 0.00123 0.00087 1.86001 A24 2.19637 -0.00100 0.00046 -0.00356 -0.00310 2.19327 A25 2.22768 0.00063 -0.00010 0.00233 0.00223 2.22991 A26 1.84782 0.00106 -0.00003 0.00353 0.00349 1.85131 A27 2.24340 -0.00057 -0.00019 -0.00135 -0.00154 2.24186 A28 2.19196 -0.00049 0.00022 -0.00218 -0.00196 2.19001 A29 1.95286 -0.00178 -0.00019 -0.00576 -0.00594 1.94692 A30 2.19538 -0.00025 -0.00001 -0.00174 -0.00175 2.19363 A31 2.13494 0.00204 0.00020 0.00750 0.00770 2.14264 A32 2.21585 -0.00094 -0.00028 -0.00322 -0.00350 2.21234 A33 2.02259 0.00037 0.00043 0.00025 0.00068 2.02327 A34 2.04475 0.00057 -0.00015 0.00297 0.00282 2.04757 A35 2.20884 0.00032 0.00034 0.00172 0.00205 2.21090 A36 2.04336 0.00028 0.00013 0.00118 0.00131 2.04467 A37 2.03098 -0.00060 -0.00047 -0.00289 -0.00336 2.02762 A38 2.17365 0.00243 -0.00022 0.01149 0.01127 2.18492 A39 2.15772 -0.00124 -0.00039 -0.00503 -0.00542 2.15229 A40 1.95182 -0.00119 0.00061 -0.00646 -0.00585 1.94597 A41 2.19030 -0.00030 -0.00034 -0.00013 -0.00047 2.18983 A42 2.22670 0.00144 -0.00008 0.00550 0.00543 2.23213 A43 1.86618 -0.00114 0.00042 -0.00537 -0.00496 1.86122 A44 1.82243 0.00038 -0.00013 0.00456 0.00443 1.82686 A45 1.84983 0.00156 -0.00026 0.00416 0.00390 1.85373 A46 2.18562 -0.00020 0.00032 0.00114 0.00145 2.18707 A47 2.24773 -0.00135 -0.00006 -0.00529 -0.00535 2.24238 A48 1.93032 0.00046 -0.00033 0.00291 0.00257 1.93288 A49 2.17644 -0.00023 0.00016 -0.00145 -0.00129 2.17515 A50 2.17643 -0.00023 0.00017 -0.00145 -0.00128 2.17515 A51 1.88102 0.00093 -0.00025 0.00395 0.00371 1.88473 A52 2.16827 -0.00017 0.00030 -0.00048 -0.00019 2.16808 A53 2.23390 -0.00077 -0.00005 -0.00347 -0.00352 2.23038 A54 1.95289 -0.00180 -0.00019 -0.00582 -0.00600 1.94689 A55 2.19541 -0.00027 -0.00001 -0.00181 -0.00182 2.19359 A56 2.13489 0.00207 0.00019 0.00763 0.00782 2.14271 A57 1.84780 0.00106 -0.00003 0.00356 0.00352 1.85132 A58 2.24340 -0.00056 -0.00019 -0.00136 -0.00155 2.24185 A59 2.19198 -0.00049 0.00022 -0.00220 -0.00197 2.19001 A60 1.86631 -0.00120 0.00042 -0.00553 -0.00512 1.86120 A61 2.19020 -0.00025 -0.00034 -0.00001 -0.00035 2.18985 A62 2.22667 0.00145 -0.00008 0.00554 0.00546 2.23214 A63 1.88095 0.00095 -0.00026 0.00405 0.00380 1.88475 A64 2.23395 -0.00078 -0.00004 -0.00357 -0.00361 2.23033 A65 2.16829 -0.00017 0.00030 -0.00048 -0.00019 2.16810 A66 2.20871 0.00039 0.00033 0.00202 0.00235 2.21107 A67 2.04344 0.00025 0.00014 0.00108 0.00121 2.04466 A68 2.03103 -0.00065 -0.00047 -0.00310 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0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D77 0.00000 0.00000 0.00000 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0.00000 0.00000 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D99 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005308 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.018321 0.001800 NO RMS Displacement 0.004037 0.001200 NO Predicted change in Energy=-3.884594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017227 0.000000 0.053780 2 6 0 0.035280 0.000000 1.442733 3 6 0 1.126216 0.000000 -0.797130 4 1 0 -0.963904 0.000000 -0.407540 5 7 0 1.158232 0.000000 2.226720 6 6 0 -1.085404 0.000000 2.334334 7 6 0 1.020193 0.000000 -2.245274 8 7 0 2.432355 0.000000 -0.390134 9 6 0 -0.606625 0.000000 3.616293 10 6 0 0.824103 0.000000 3.555044 11 6 0 2.292577 0.000000 -2.718474 12 6 0 3.156415 0.000000 -1.549899 13 1 0 2.110089 0.000000 1.871260 14 1 0 -2.116153 0.000000 2.017178 15 1 0 0.096156 0.000000 -2.803170 16 6 0 1.720855 0.000000 4.615622 17 6 0 4.547614 0.000000 -1.640071 18 1 0 -1.178002 0.000000 4.530945 19 1 0 2.627002 0.000000 -3.744738 20 6 0 3.116228 0.000000 4.531315 21 6 0 5.450004 0.000000 -0.579147 22 1 0 1.282312 0.000000 5.607149 23 1 0 4.978709 0.000000 -2.634266 24 7 0 3.835677 0.000000 3.367742 25 6 0 3.985414 0.000000 5.694238 26 7 0 5.115295 0.000000 0.748636 27 6 0 6.876081 0.000000 -0.641204 28 6 0 5.142749 0.000000 3.768789 29 6 0 5.256524 0.000000 5.217370 30 6 0 6.238507 0.000000 1.532040 31 6 0 7.356099 0.000000 0.644127 32 1 0 4.163379 0.000000 1.104134 33 1 0 3.653386 0.000000 6.721302 34 1 0 7.443201 0.000000 -1.558365 35 6 0 6.252473 0.000000 2.924652 36 1 0 6.181858 0.000000 5.773087 37 1 0 8.385596 0.000000 0.964979 38 1 0 7.229803 0.000000 3.392712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389071 0.000000 3 C 1.397821 2.491411 0.000000 4 H 1.084174 2.102827 2.126119 0.000000 5 N 2.454295 1.369545 3.024020 3.382719 0.000000 6 C 2.533125 1.432091 3.833709 2.744564 2.246215 7 C 2.508304 3.817257 1.452020 2.704424 4.474124 8 N 2.455587 3.017510 1.368081 3.396304 2.910552 9 C 3.616724 2.266363 4.741417 4.039663 2.246248 10 C 3.593036 2.254795 4.362648 4.347303 1.369703 11 C 3.586448 4.734029 2.247656 3.993129 5.073626 12 C 3.525094 4.324040 2.165264 4.275747 4.272655 13 H 2.771878 2.118600 2.843996 3.826534 1.016063 14 H 2.899352 2.226803 4.293400 2.684574 3.281083 15 H 2.858039 4.246339 2.255042 2.619689 5.140797 16 C 4.869575 3.592824 5.445318 5.695620 2.454261 17 C 4.836687 5.464873 3.523707 5.647651 5.141983 18 H 4.633959 3.317997 5.804981 4.943123 3.281378 19 H 4.608651 5.798868 3.307680 4.902193 6.149439 20 C 5.445377 4.362519 5.687923 6.406228 3.024054 21 C 5.469522 5.779899 4.329280 6.416203 5.127592 22 H 5.695644 4.347119 6.406182 6.420434 3.382706 23 H 5.642863 6.407762 4.268111 6.346098 6.182656 24 N 5.055977 4.260126 4.968635 6.106450 2.910437 25 C 6.896468 5.803348 7.093157 7.856681 4.473996 26 N 5.145204 5.127214 4.278101 6.188167 4.224108 27 C 6.893975 7.151178 5.751979 7.843467 6.396780 28 C 6.330267 5.612199 6.081132 7.398172 4.272512 29 C 7.356147 6.442768 7.296140 8.386497 5.073459 30 C 6.394497 6.203870 5.617878 7.459001 5.127551 31 C 7.362579 7.364249 6.394425 8.386207 6.396731 32 H 4.277128 4.141962 3.583178 5.345483 3.207976 33 H 7.594571 6.399529 7.931798 8.493513 5.140726 34 H 7.598955 7.992739 6.362687 8.485506 7.336737 35 C 6.864416 6.391367 6.334839 7.948560 5.141829 36 H 8.409111 7.518801 8.290191 9.447860 6.149271 37 H 8.417832 8.363971 7.470183 9.449707 7.336674 38 H 7.947939 7.454098 7.403280 9.032096 6.182517 6 7 8 9 10 6 C 0.000000 7 C 5.040471 0.000000 8 N 4.449422 2.331469 0.000000 9 C 1.368447 6.083133 5.028603 0.000000 10 C 2.266352 5.803632 4.260388 1.432039 0.000000 11 C 6.077961 1.357526 2.332532 6.966680 6.443092 12 C 5.751546 2.246550 1.367230 6.391400 5.612497 13 H 3.228871 4.258371 2.284241 3.228881 2.118699 14 H 1.078440 5.291991 5.146269 2.199055 3.318153 15 H 5.271624 1.079394 3.358656 6.457817 6.399749 16 C 3.616541 6.896581 5.056068 2.532948 1.388881 17 C 6.893967 3.578961 2.456962 7.361762 6.391694 18 H 2.198562 7.123848 6.103417 1.078453 2.227287 19 H 7.122996 2.197777 3.360246 8.039970 7.519126 20 C 4.741353 7.093343 4.968736 3.833653 2.491373 21 C 7.155412 4.732780 3.023562 7.367799 6.204071 22 H 4.039480 7.856797 6.106554 2.744375 2.102639 23 H 7.839672 3.977582 3.394120 8.382449 7.454416 24 N 5.028416 6.279562 4.011351 4.449250 3.017392 25 C 6.082939 8.475163 6.279456 5.040305 3.817071 26 N 6.400243 5.072805 2.914612 6.400299 5.127402 27 C 8.499357 6.071611 4.450813 8.609133 7.364437 28 C 6.391209 7.291394 4.964159 5.751396 4.323932 29 C 6.966487 8.581232 6.278537 6.077826 4.733886 30 C 7.367723 6.441964 4.263982 7.155414 5.779993 31 C 8.609052 6.963644 5.031198 8.499338 7.151253 32 H 5.391021 4.593273 2.286762 5.391092 4.142188 33 H 6.457679 9.345223 7.215500 5.271506 4.246178 34 H 9.374978 6.459634 5.145225 9.569576 8.364174 35 C 7.361584 7.355603 5.057777 6.893881 5.464851 36 H 8.039783 9.536083 7.214157 7.122868 5.798728 37 H 9.569481 8.034605 6.105522 9.374940 7.992785 38 H 8.382293 8.387261 6.109454 7.839617 6.407756 11 12 13 14 15 11 C 0.000000 12 C 1.453198 0.000000 13 H 4.593360 3.577587 0.000000 14 H 6.470185 6.365847 4.228760 0.000000 15 H 2.198053 3.306943 5.089815 5.303778 0.000000 16 C 7.356346 6.330440 2.771827 4.634064 7.594611 17 C 2.499629 1.394118 4.274457 7.601399 4.600899 18 H 8.037349 7.467518 4.229121 2.683123 7.443971 19 H 1.079379 2.257786 5.639737 7.463055 2.700320 20 C 7.296426 6.081346 2.843977 5.805058 7.931928 21 C 3.813931 2.490565 4.142406 7.999227 5.797410 22 H 8.386694 7.398351 3.826497 4.943426 8.493552 23 H 2.687452 2.120521 5.341232 8.483691 4.885474 24 N 6.278788 4.964331 2.284100 6.103139 7.215550 25 C 8.581341 7.291417 4.258169 7.123896 9.345173 26 N 4.470860 3.020012 3.208045 7.341869 6.148746 27 C 5.032252 3.829053 5.387686 9.376954 7.116283 28 C 7.085765 5.677497 3.577380 7.467249 8.286057 29 C 8.471280 7.085646 4.593093 8.037263 9.537214 30 C 5.799761 4.358628 4.142331 8.368734 7.518146 31 C 6.078350 4.738259 5.387623 9.571251 8.036829 32 H 4.255847 2.838639 2.191913 6.345563 5.639976 33 H 9.537357 8.286118 5.089663 7.444217 10.167077 34 H 5.279658 4.286795 6.340695 10.206163 7.451752 35 C 6.893885 5.441248 4.274223 8.417685 8.408816 36 H 9.339866 7.923347 5.639464 9.108448 10.516080 37 H 7.119881 5.802495 6.340610 10.554329 9.105699 38 H 7.856386 6.404834 5.341001 9.446639 9.448697 16 17 18 19 20 16 C 0.000000 17 C 6.864711 0.000000 18 H 2.900094 8.418083 0.000000 19 H 8.409323 2.849275 9.108511 0.000000 20 C 1.397917 6.335209 4.294230 8.290500 0.000000 21 C 6.394699 1.392792 8.369200 4.241498 5.618125 22 H 1.084180 7.948862 2.685398 9.448068 2.126187 23 H 7.948238 1.083636 9.446976 2.600707 7.403674 24 N 2.455539 5.058166 5.146845 7.214448 1.368031 25 C 2.508313 7.355825 5.292836 9.536223 1.451852 26 N 5.145464 2.455236 7.342442 5.136342 4.278426 27 C 7.362783 2.533673 9.571801 5.261805 6.394642 28 C 3.525122 5.441504 6.366536 7.923514 2.165233 29 C 3.586510 6.893987 6.471036 9.339901 2.247563 30 C 5.469703 3.594636 7.999878 6.394322 4.329466 31 C 6.894110 3.620104 9.377539 6.451860 5.752108 32 H 4.277437 2.770975 6.346131 5.086454 3.583586 33 H 2.858070 8.409055 5.304713 10.516247 2.254902 34 H 8.418037 2.896740 10.554849 5.289235 7.470401 35 C 4.836832 4.872704 7.602115 7.591100 3.523833 36 H 4.608716 7.591157 7.463944 10.160019 3.307580 37 H 7.599076 4.638577 10.206788 7.439277 6.362781 38 H 5.643050 5.702898 8.484502 8.492877 4.268245 21 22 23 24 25 21 C 0.000000 22 H 7.459217 0.000000 23 H 2.108468 9.032402 0.000000 24 N 4.264268 3.396266 6.109879 0.000000 25 C 6.442079 2.704505 8.387528 2.331310 0.000000 26 N 1.369320 6.188450 3.385658 2.914985 5.073028 27 C 1.427427 8.386428 2.751784 5.031471 6.963748 28 C 4.358779 4.275810 6.405157 1.367216 2.246504 29 C 5.799744 3.993281 7.856549 2.332366 1.357618 30 C 2.253629 6.416416 4.352608 3.023805 4.732898 31 C 2.264861 7.843628 4.049672 4.451006 6.071667 32 H 2.118688 5.345811 3.826278 2.287205 4.593552 33 H 7.518271 2.619796 9.448976 3.358511 1.079400 34 H 2.220744 9.449929 2.689105 6.105797 8.034708 35 C 3.594518 5.647858 5.702986 2.457078 3.579129 36 H 6.394254 4.902355 8.493006 3.360097 2.197859 37 H 3.316930 8.485658 4.955950 5.145389 6.459682 38 H 4.352396 6.346368 6.433653 3.394218 3.977824 26 27 28 29 30 26 N 0.000000 27 C 2.243217 0.000000 28 C 3.020278 4.738405 0.000000 29 C 4.470965 6.078310 1.453041 0.000000 30 C 1.369426 2.264838 2.490730 3.813915 0.000000 31 C 2.243240 1.372039 3.829156 5.032173 1.427376 32 H 1.016132 3.225672 2.838935 4.256016 2.118787 33 H 6.148977 8.036931 3.306892 2.198151 5.797525 34 H 3.277407 1.078336 5.802641 7.119841 3.316909 35 C 2.455243 3.619974 1.394294 2.499694 1.392682 36 H 5.136406 6.451750 2.257643 1.079381 4.241425 37 H 3.277449 2.204191 4.286887 5.279575 2.220709 38 H 3.385599 4.049395 2.120667 2.687602 2.108262 31 32 33 34 35 31 C 0.000000 32 H 3.225689 0.000000 33 H 7.116330 5.640272 0.000000 34 H 2.204213 4.224469 9.105799 0.000000 35 C 2.533532 2.771029 4.601066 4.638456 0.000000 36 H 5.261661 5.086587 2.700422 7.439164 2.849310 37 H 1.078336 4.224509 7.451783 2.693580 2.896641 38 H 2.751485 3.826297 4.885721 4.955673 1.083630 36 37 38 36 H 0.000000 37 H 5.289079 0.000000 38 H 2.600841 2.688818 0.000000 Stoichiometry C20H14N4 Framework group CS[SG(C20H14N4)] Deg. of freedom 73 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.434969 2.419557 0.000000 2 6 0 1.127528 2.888722 0.000000 3 6 0 2.843970 1.082911 0.000000 4 1 0 3.210473 3.177203 0.000000 5 7 0 0.000129 2.111145 0.000000 6 6 0 0.684501 4.250564 0.000000 7 6 0 4.237644 0.675438 0.000000 8 7 0 2.005614 0.001798 0.000000 9 6 0 -0.683946 4.250694 0.000000 10 6 0 -1.127267 2.889004 0.000000 11 6 0 4.235638 -0.682087 0.000000 12 6 0 2.838650 -1.082346 0.000000 13 1 0 0.000000 1.095082 0.000000 14 1 0 1.342322 5.105142 0.000000 15 1 0 5.083636 1.345803 0.000000 16 6 0 -2.434606 2.420117 0.000000 17 6 0 2.436258 -2.417129 0.000000 18 1 0 -1.340801 5.106032 0.000000 19 1 0 5.079971 -1.354515 0.000000 20 6 0 -2.843953 1.083477 0.000000 21 6 0 1.126621 -2.891176 0.000000 22 1 0 -3.209961 3.177924 0.000000 23 1 0 3.216719 -3.168892 0.000000 24 7 0 -2.005737 0.002319 0.000000 25 6 0 -4.237519 0.676230 0.000000 26 7 0 -0.000065 -2.112963 0.000000 27 6 0 0.685685 -4.248793 0.000000 28 6 0 -2.838847 -1.081750 0.000000 29 6 0 -4.235642 -0.681386 0.000000 30 6 0 -1.127009 -2.890989 0.000000 31 6 0 -0.686355 -4.248644 0.000000 32 1 0 0.000048 -1.096831 0.000000 33 1 0 -5.083440 1.346693 0.000000 34 1 0 1.346380 -5.101020 0.000000 35 6 0 -2.436446 -2.416714 0.000000 36 1 0 -5.080048 -1.353728 0.000000 37 1 0 -1.347200 -5.100754 0.000000 38 1 0 -3.216934 -3.168441 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2683917 0.2649926 0.1333407 Standard basis: 4-31G** (6D, 7F) There are 320 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 430 basis functions, 722 primitive gaussians, 430 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1858.5157419418 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 430 RedAO= T NBF= 320 110 NBsUse= 430 1.00D-06 NBFU= 320 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') 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. SCF Done: E(RHF) = -982.290218447 A.U. after 18 cycles Convg = 0.3639D-08 -V/T = 2.0080 ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+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 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 Disk-based method using ON**2 memory for 57 occupieds at a time. Estimated scratch disk usage= 5644696962 words. Actual scratch disk usage= 5616073602 words. JobTyp=1 Pass 1: I= 25 to 81 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1821298265D+00 E2= -0.4599557249D+00 alpha-beta T2 = 0.8757635169D+00 E2= -0.2410682692D+01 beta-beta T2 = 0.1821298265D+00 E2= -0.4599557249D+00 ANorm= 0.1496670695D+01 E2 = -0.3330594142D+01 EUMP2 = -0.98562081258876D+03 IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=2.91D-03 Max=1.01D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.40D-04 Max=2.29D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.85D-04 Max=2.40D-02 LinEq1: Iter= 3 NonCon= 1 RMS=2.06D-04 Max=1.48D-02 LinEq1: Iter= 4 NonCon= 1 RMS=9.36D-05 Max=7.60D-03 LinEq1: Iter= 5 NonCon= 1 RMS=3.53D-05 Max=2.33D-03 LinEq1: Iter= 6 NonCon= 1 RMS=1.68D-05 Max=1.13D-03 LinEq1: Iter= 7 NonCon= 1 RMS=7.00D-06 Max=4.44D-04 LinEq1: Iter= 8 NonCon= 1 RMS=2.55D-06 Max=1.09D-04 LinEq1: Iter= 9 NonCon= 1 RMS=9.55D-07 Max=3.32D-05 LinEq1: Iter= 10 NonCon= 1 RMS=4.47D-07 Max=2.20D-05 LinEq1: Iter= 11 NonCon= 1 RMS=1.37D-07 Max=5.87D-06 LinEq1: Iter= 12 NonCon= 1 RMS=5.64D-08 Max=3.84D-06 LinEq1: Iter= 13 NonCon= 1 RMS=3.27D-08 Max=2.32D-06 LinEq1: Iter= 14 NonCon= 1 RMS=9.46D-09 Max=4.25D-07 LinEq1: Iter= 15 NonCon= 1 RMS=2.17D-09 Max=1.18D-07 LinEq1: Iter= 16 NonCon= 1 RMS=1.08D-09 Max=4.73D-08 LinEq1: Iter= 17 NonCon= 1 RMS=3.22D-10 Max=1.68D-08 LinEq1: Iter= 18 NonCon= 1 RMS=1.72D-10 Max=1.00D-08 LinEq1: Iter= 19 NonCon= 1 RMS=5.62D-11 Max=2.48D-09 LinEq1: Iter= 20 NonCon= 1 RMS=2.57D-11 Max=1.01D-09 LinEq1: Iter= 21 NonCon= 0 RMS=6.74D-12 Max=3.20D-10 Linear equations converged to 1.000D-10 1.000D-09 after 21 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008400977 0.000000000 -0.014607649 2 6 -0.005321667 0.000000000 0.015441398 3 6 -0.013348306 0.000000000 0.003813637 4 1 0.000267361 0.000000000 -0.000205918 5 7 -0.000912881 0.000000000 0.000677853 6 6 0.003285952 0.000000000 -0.011013972 7 6 -0.000072107 0.000000000 0.000351540 8 7 0.010565615 0.000000000 -0.003803799 9 6 0.009450696 0.000000000 0.006133770 10 6 -0.014255290 0.000000000 -0.008887537 11 6 -0.000848249 0.000000000 0.001037182 12 6 -0.012600529 0.000000000 0.005048295 13 1 -0.000301585 0.000000000 0.000128156 14 1 -0.000008818 0.000000000 -0.000144891 15 1 0.000004290 0.000000000 -0.000255716 16 6 0.016503590 0.000000000 0.005965536 17 6 0.014708454 0.000000000 0.006676752 18 1 0.000184660 0.000000000 0.000159162 19 1 0.000035843 0.000000000 -0.000016338 20 6 -0.013173301 0.000000000 0.005611496 21 6 -0.012238122 0.000000000 -0.007386026 22 1 0.000341325 0.000000000 -0.000021234 23 1 0.000357682 0.000000000 -0.000035670 24 7 0.010462895 0.000000000 -0.004190260 25 6 0.000165061 0.000000000 -0.000044442 26 7 -0.002592066 0.000000000 0.001282781 27 6 0.008700581 0.000000000 0.005410167 28 6 -0.012522265 0.000000000 0.003829776 29 6 -0.001533485 0.000000000 0.000199016 30 6 -0.004798790 0.000000000 0.013071333 31 6 0.003116778 0.000000000 -0.009843019 32 1 0.000594750 0.000000000 -0.000212239 33 1 0.000178768 0.000000000 0.000182006 34 1 0.000298228 0.000000000 0.000229579 35 6 0.006513134 0.000000000 -0.014014142 36 1 0.000029574 0.000000000 -0.000011132 37 1 0.000067800 0.000000000 -0.000363547 38 1 0.000293446 0.000000000 -0.000191903 ------------------------------------------------------------------- Cartesian Forces: Max 0.016503590 RMS 0.005565817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010051649 RMS 0.002334571 Search for a local minimum. Step number 5 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.55D-04 DEPred=-3.88D-04 R= 4.00D-01 Trust test= 4.00D-01 RLast= 4.66D-02 DXMaxT set to 7.91D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01219 0.01226 0.01293 0.01353 0.01356 Eigenvalues --- 0.01416 0.01499 0.01580 0.01617 0.01665 Eigenvalues --- 0.01704 0.01779 0.01841 0.01843 0.01900 Eigenvalues --- 0.01906 0.01913 0.01943 0.01999 0.02007 Eigenvalues --- 0.02061 0.02067 0.02072 0.02115 0.02117 Eigenvalues --- 0.02131 0.02183 0.02226 0.02247 0.02395 Eigenvalues --- 0.02403 0.02411 0.02605 0.02703 0.02902 Eigenvalues --- 0.13369 0.15788 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16973 Eigenvalues --- 0.22000 0.22523 0.22759 0.22782 0.22801 Eigenvalues --- 0.23164 0.23194 0.23383 0.23709 0.23850 Eigenvalues --- 0.24725 0.24743 0.25000 0.25000 0.25000 Eigenvalues --- 0.25063 0.30428 0.31839 0.32024 0.32331 Eigenvalues --- 0.33711 0.33786 0.35364 0.35397 0.35854 Eigenvalues --- 0.35990 0.35994 0.35994 0.36001 0.36099 Eigenvalues --- 0.36115 0.36115 0.36154 0.36237 0.36281 Eigenvalues --- 0.36317 0.36776 0.37106 0.37593 0.38639 Eigenvalues --- 0.39872 0.43091 0.43290 0.44145 0.44193 Eigenvalues --- 0.45600 0.47254 0.48472 0.50445 0.55370 Eigenvalues --- 0.56698 0.57043 0.57327 0.57583 0.58561 Eigenvalues --- 0.60120 0.61019 2.112341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.61882707D-04 EMin= 1.21933510D-02 Quartic linear search produced a step of -0.36829. Iteration 1 RMS(Cart)= 0.00483284 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 2.53D-10 for atom 33. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62496 0.00870 0.00083 0.00536 0.00619 2.63116 R2 2.64150 -0.00973 -0.00024 -0.00874 -0.00898 2.63252 R3 2.04879 -0.00015 0.00040 -0.00147 -0.00107 2.04773 R4 2.58807 -0.00202 -0.00008 -0.00194 -0.00202 2.58605 R5 2.70626 -0.00746 0.00170 -0.01369 -0.01199 2.69427 R6 2.74392 -0.00118 -0.00280 0.00758 0.00478 2.74870 R7 2.58530 0.00619 0.00156 0.00131 0.00287 2.58817 R8 2.58836 -0.00239 -0.00023 -0.00188 -0.00211 2.58625 R9 1.92008 -0.00033 -0.00047 0.00122 0.00075 1.92083 R10 2.58599 0.00651 -0.00025 0.00726 0.00701 2.59300 R11 2.03796 0.00005 -0.00059 0.00197 0.00137 2.03933 R12 2.56535 -0.00069 0.00361 -0.01386 -0.01025 2.55510 R13 2.03976 0.00013 0.00022 -0.00050 -0.00029 2.03947 R14 2.58369 -0.00647 -0.00378 0.00642 0.00264 2.58633 R15 2.70616 -0.00738 0.00155 -0.01312 -0.01157 2.69459 R16 2.03798 0.00004 -0.00063 0.00207 0.00144 2.03942 R17 2.62460 0.00914 0.00105 0.00528 0.00632 2.63093 R18 2.74615 0.00037 0.00034 -0.00182 -0.00147 2.74467 R19 2.03973 0.00003 -0.00042 0.00147 0.00105 2.04078 R20 2.63450 0.00867 0.00368 -0.00328 0.00040 2.63490 R21 2.64168 -0.01005 -0.00031 -0.00881 -0.00913 2.63255 R22 2.04880 -0.00016 0.00039 -0.00145 -0.00105 2.04775 R23 2.63200 -0.00925 -0.00047 -0.00728 -0.00776 2.62424 R24 2.04778 0.00018 -0.00051 0.00182 0.00131 2.04908 R25 2.58520 0.00631 0.00159 0.00140 0.00299 2.58820 R26 2.74360 -0.00085 -0.00268 0.00769 0.00502 2.74862 R27 2.58764 0.00129 -0.00168 0.00631 0.00463 2.59227 R28 2.69745 0.00674 0.00408 -0.00574 -0.00166 2.69578 R29 2.58366 -0.00638 -0.00375 0.00643 0.00268 2.58634 R30 2.56553 -0.00097 0.00354 -0.01393 -0.01039 2.55514 R31 2.03977 0.00012 0.00021 -0.00050 -0.00029 2.03948 R32 2.58784 0.00094 -0.00175 0.00613 0.00438 2.59222 R33 1.92021 -0.00063 -0.00085 0.00199 0.00114 1.92135 R34 2.59278 -0.00649 0.00041 -0.00799 -0.00758 2.58520 R35 2.03776 -0.00004 -0.00011 0.00043 0.00031 2.03807 R36 2.74585 0.00070 0.00043 -0.00159 -0.00116 2.74469 R37 2.63483 0.00825 0.00350 -0.00327 0.00023 2.63506 R38 2.03973 0.00002 -0.00042 0.00147 0.00105 2.04078 R39 2.69735 0.00684 0.00404 -0.00546 -0.00142 2.69593 R40 2.63179 -0.00890 -0.00021 -0.00786 -0.00807 2.62372 R41 2.03776 -0.00004 -0.00011 0.00039 0.00029 2.03805 R42 2.04776 0.00018 -0.00051 0.00182 0.00131 2.04907 A1 2.21227 0.00087 0.00130 -0.00258 -0.00129 2.21098 A2 2.02331 -0.00013 -0.00024 0.00081 0.00057 2.02388 A3 2.04760 -0.00074 -0.00105 0.00177 0.00072 2.04832 A4 2.19328 -0.00145 0.00118 -0.00711 -0.00594 2.18734 A5 2.22984 0.00070 -0.00077 0.00411 0.00334 2.23318 A6 1.86007 0.00075 -0.00041 0.00301 0.00260 1.86267 A7 2.15219 -0.00067 0.00206 -0.00822 -0.00616 2.14603 A8 2.18505 0.00153 -0.00423 0.01607 0.01183 2.19689 A9 1.94595 -0.00086 0.00217 -0.00785 -0.00568 1.94027 A10 1.93385 0.00037 0.00072 -0.00318 -0.00246 1.93139 A11 2.17471 -0.00017 -0.00025 0.00127 0.00103 2.17573 A12 2.17463 -0.00020 -0.00047 0.00191 0.00144 2.17607 A13 1.88541 -0.00097 -0.00001 -0.00126 -0.00127 1.88414 A14 2.17105 0.00035 0.00112 -0.00343 -0.00231 2.16874 A15 2.22673 0.00063 -0.00111 0.00469 0.00358 2.23031 A16 1.85376 -0.00085 -0.00146 0.00382 0.00237 1.85613 A17 2.18706 0.00065 -0.00053 0.00281 0.00229 2.18934 A18 2.24236 0.00020 0.00198 -0.00664 -0.00465 2.23771 A19 1.82684 -0.00029 -0.00162 0.00444 0.00282 1.82966 A20 1.88545 -0.00097 0.00002 -0.00138 -0.00136 1.88408 A21 2.22578 0.00073 -0.00045 0.00284 0.00239 2.22817 A22 2.17196 0.00024 0.00043 -0.00146 -0.00103 2.17093 A23 1.86001 0.00082 -0.00032 0.00281 0.00249 1.86250 A24 2.19327 -0.00151 0.00114 -0.00708 -0.00594 2.18733 A25 2.22991 0.00069 -0.00082 0.00427 0.00344 2.23335 A26 1.85131 0.00093 -0.00129 0.00580 0.00452 1.85583 A27 2.24186 -0.00044 0.00057 -0.00255 -0.00198 2.23988 A28 2.19001 -0.00050 0.00072 -0.00326 -0.00254 2.18747 A29 1.94692 0.00107 0.00219 -0.00622 -0.00403 1.94289 A30 2.19363 -0.00165 0.00065 -0.00415 -0.00350 2.19013 A31 2.14264 0.00058 -0.00283 0.01036 0.00753 2.15017 A32 2.21234 0.00078 0.00129 -0.00274 -0.00145 2.21089 A33 2.02327 -0.00008 -0.00025 0.00093 0.00068 2.02396 A34 2.04757 -0.00070 -0.00104 0.00181 0.00077 2.04834 A35 2.21090 -0.00042 -0.00076 0.00160 0.00085 2.21174 A36 2.04467 0.00053 -0.00048 0.00299 0.00251 2.04718 A37 2.02762 -0.00011 0.00124 -0.00459 -0.00336 2.02427 A38 2.18492 0.00161 -0.00415 0.01600 0.01185 2.19676 A39 2.15229 -0.00074 0.00200 -0.00821 -0.00621 2.14608 A40 1.94597 -0.00087 0.00215 -0.00779 -0.00564 1.94034 A41 2.18983 0.00045 0.00017 -0.00010 0.00008 2.18991 A42 2.23213 -0.00058 -0.00200 0.00571 0.00371 2.23584 A43 1.86122 0.00012 0.00183 -0.00561 -0.00379 1.85743 A44 1.82686 -0.00036 -0.00163 0.00441 0.00278 1.82964 A45 1.85373 -0.00081 -0.00144 0.00378 0.00234 1.85607 A46 2.18707 0.00064 -0.00053 0.00285 0.00231 2.18938 A47 2.24238 0.00017 0.00197 -0.00663 -0.00465 2.23773 A48 1.93288 -0.00121 -0.00095 0.00185 0.00091 1.93379 A49 2.17515 0.00062 0.00047 -0.00090 -0.00042 2.17472 A50 2.17515 0.00060 0.00047 -0.00095 -0.00048 2.17467 A51 1.88473 0.00046 -0.00137 0.00471 0.00334 1.88807 A52 2.16808 0.00015 0.00007 0.00087 0.00094 2.16903 A53 2.23038 -0.00061 0.00130 -0.00558 -0.00428 2.22609 A54 1.94689 0.00109 0.00221 -0.00625 -0.00404 1.94285 A55 2.19359 -0.00159 0.00067 -0.00409 -0.00342 2.19017 A56 2.14271 0.00051 -0.00288 0.01034 0.00746 2.15017 A57 1.85132 0.00096 -0.00130 0.00585 0.00455 1.85588 A58 2.24185 -0.00045 0.00057 -0.00258 -0.00201 2.23984 A59 2.19001 -0.00050 0.00073 -0.00327 -0.00254 2.18747 A60 1.86120 0.00017 0.00188 -0.00575 -0.00386 1.85734 A61 2.18985 0.00040 0.00013 -0.00003 0.00010 2.18994 A62 2.23214 -0.00058 -0.00201 0.00578 0.00377 2.23591 A63 1.88475 0.00046 -0.00140 0.00480 0.00340 1.88815 A64 2.23033 -0.00060 0.00133 -0.00566 -0.00433 2.22600 A65 2.16810 0.00015 0.00007 0.00086 0.00093 2.16903 A66 2.21107 -0.00053 -0.00087 0.00173 0.00087 2.21193 A67 2.04466 0.00057 -0.00045 0.00294 0.00250 2.04715 A68 2.02746 -0.00004 0.00131 -0.00468 -0.00337 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0.00000 0.00000 D78 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D87 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D88 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D91 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D95 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D99 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010052 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.019534 0.001800 NO RMS Displacement 0.004831 0.001200 NO Predicted change in Energy=-4.108707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018333 0.000000 0.054574 2 6 0 0.029863 0.000000 1.446875 3 6 0 1.128623 0.000000 -0.786793 4 1 0 -0.959838 0.000000 -0.411680 5 7 0 1.152894 0.000000 2.228878 6 6 0 -1.087080 0.000000 2.332985 7 6 0 1.022191 0.000000 -2.237445 8 7 0 2.438567 0.000000 -0.386976 9 6 0 -0.607145 0.000000 3.618472 10 6 0 0.817390 0.000000 3.555703 11 6 0 2.288296 0.000000 -2.711946 12 6 0 3.159869 0.000000 -1.550104 13 1 0 2.105054 0.000000 1.873091 14 1 0 -2.117346 0.000000 2.011810 15 1 0 0.099473 0.000000 -2.797230 16 6 0 1.721285 0.000000 4.614602 17 6 0 4.551322 0.000000 -1.639611 18 1 0 -1.176842 0.000000 4.535070 19 1 0 2.618266 0.000000 -3.740235 20 6 0 3.111294 0.000000 4.522039 21 6 0 5.451434 0.000000 -0.582137 22 1 0 1.288303 0.000000 5.607964 23 1 0 4.985674 0.000000 -2.633143 24 7 0 3.838204 0.000000 3.361244 25 6 0 3.981993 0.000000 5.687145 26 7 0 5.116706 0.000000 0.748168 27 6 0 6.876830 0.000000 -0.639380 28 6 0 5.145452 0.000000 3.766533 29 6 0 5.249098 0.000000 5.215258 30 6 0 6.241450 0.000000 1.533426 31 6 0 7.355435 0.000000 0.642197 32 1 0 4.164230 0.000000 1.103888 33 1 0 3.652320 0.000000 6.714806 34 1 0 7.447970 0.000000 -1.554238 35 6 0 6.254855 0.000000 2.921772 36 1 0 6.172440 0.000000 5.775345 37 1 0 8.386454 0.000000 0.958642 38 1 0 7.234207 0.000000 3.387203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392349 0.000000 3 C 1.393069 2.489286 0.000000 4 H 1.083610 2.105644 2.121881 0.000000 5 N 2.452515 1.368477 3.015769 3.381743 0.000000 6 C 2.532409 1.425746 3.826533 2.747613 2.242393 7 C 2.502215 3.815616 1.454551 2.694783 4.468235 8 N 2.460183 3.027352 1.369601 3.398495 2.914729 9 C 3.618369 2.263098 4.734897 4.045555 2.242479 10 C 3.591156 2.251079 4.353635 4.347260 1.368586 11 C 3.578598 4.732473 2.247455 3.980150 5.069603 12 C 3.527639 4.333453 2.169932 4.274108 4.278861 13 H 2.767926 2.118508 2.833444 3.822793 1.016460 14 H 2.896878 2.220284 4.285849 2.685728 3.277437 15 H 2.852958 4.244676 2.258541 2.610170 5.135315 16 C 4.867639 3.591017 5.433813 5.696660 2.452498 17 C 4.839240 5.474484 3.527345 5.646299 5.149224 18 H 4.637164 3.315582 5.799775 4.951508 3.278139 19 H 4.600024 5.797062 3.307847 4.886932 6.146350 20 C 5.433660 4.353373 5.666982 6.396539 3.015612 21 C 5.470282 5.788810 4.327653 6.413538 5.136073 22 H 5.696751 4.347222 6.396750 6.425750 3.381798 23 H 5.647858 6.419237 4.276196 6.346969 6.191077 24 N 5.052276 4.262426 4.954599 6.103784 2.914300 25 C 6.887414 5.796484 7.074857 7.849674 4.468044 26 N 5.145336 5.134604 4.273279 6.186246 4.231348 27 C 6.893516 7.157753 5.750097 7.839976 6.402370 28 C 6.329771 5.616945 6.071878 7.398111 4.278423 29 C 7.348032 6.437478 7.280311 8.379339 5.069255 30 C 6.396421 6.212190 5.614661 7.459356 5.135859 31 C 7.360596 7.369634 6.388677 8.381791 6.402270 32 H 4.276626 4.148570 3.576253 5.343503 3.214614 33 H 7.587131 6.393222 7.914735 8.488746 5.135239 34 H 7.601828 8.002187 6.365777 8.485086 7.344382 35 C 6.864039 6.397331 6.327062 7.947559 5.148796 36 H 8.402396 7.514447 8.276578 9.441858 6.145996 37 H 8.416816 8.370841 7.464761 9.446214 7.344241 38 H 7.948286 7.461062 7.395972 9.031826 6.190644 6 7 8 9 10 6 C 0.000000 7 C 5.033672 0.000000 8 N 4.452906 2.330313 0.000000 9 C 1.372157 6.078363 5.031895 0.000000 10 C 2.263194 5.796767 4.262972 1.425917 0.000000 11 C 6.069966 1.352099 2.329821 6.961161 6.437933 12 C 5.754559 2.245463 1.368628 6.395668 5.617514 13 H 3.225092 4.250776 2.284543 3.225271 2.118787 14 H 1.079167 5.283263 5.148837 2.205010 3.316064 15 H 5.265645 1.079243 3.358673 6.454498 6.393369 16 C 3.618382 6.887618 5.052749 2.532560 1.392226 17 C 6.897325 3.579409 2.456181 7.365949 6.397931 18 H 2.203914 7.120583 6.107185 1.079216 2.221738 19 H 7.114322 2.192221 3.358070 8.034540 7.514909 20 C 4.734797 7.074954 4.954895 3.826646 2.489136 21 C 7.158917 4.728450 3.019181 7.372346 6.212574 22 H 4.045730 7.849921 6.104294 2.747872 2.105596 23 H 7.844792 3.983187 3.396030 8.388224 7.461662 24 N 5.031475 6.266997 4.001017 4.452785 3.027067 25 C 6.078314 8.459288 6.267145 5.033846 3.815463 26 N 6.403015 5.067439 2.908776 6.403211 5.134819 27 C 8.500519 6.068823 4.445435 8.610412 7.369908 28 C 6.395274 7.283477 4.957708 5.754503 4.333194 29 C 6.960938 8.567936 6.267703 6.070034 4.732247 30 C 7.372018 6.438955 4.260266 7.158957 5.788785 31 C 8.610158 6.957178 5.023424 8.500640 7.157831 32 H 5.393231 4.586602 2.280480 5.393436 4.148823 33 H 6.454632 9.330615 7.204755 5.265959 4.244615 34 H 9.378570 6.461998 5.143600 9.572973 8.371146 35 C 7.365506 7.348353 5.050927 6.897277 5.474293 36 H 8.034331 9.525223 7.205277 7.114413 5.796841 37 H 9.572704 8.027910 6.098200 9.378673 8.002215 38 H 8.387800 8.380084 6.102670 7.844761 6.419028 11 12 13 14 15 11 C 0.000000 12 C 1.452417 0.000000 13 H 4.588697 3.582024 0.000000 14 H 6.459377 6.366807 4.224678 0.000000 15 H 2.190483 3.304746 5.082741 5.295391 0.000000 16 C 7.348456 6.330334 2.768241 4.637846 7.587195 17 C 2.504234 1.394329 4.280572 7.602895 4.599895 18 H 8.032833 7.472376 4.225751 2.692840 7.442554 19 H 1.079935 2.256104 5.636738 7.450641 2.689530 20 C 7.280650 6.072337 2.833627 5.799994 7.914718 21 C 3.813335 2.487615 4.150470 8.000937 5.792246 22 H 8.379790 7.398695 3.823134 4.952854 8.488852 23 H 2.698529 2.122861 5.348282 8.486960 4.888955 24 N 6.267843 4.957971 2.284384 6.106517 7.204507 25 C 8.568158 7.283794 4.250872 7.121098 9.330519 26 N 4.469037 3.018487 3.214887 7.343589 6.143490 27 C 5.034896 3.826907 5.392807 9.376781 7.112586 28 C 7.080539 5.675312 3.581780 7.471767 8.279184 29 C 8.462086 7.080607 4.588583 8.032844 9.524631 30 C 5.800915 4.359392 4.150319 8.372475 7.515215 31 C 6.076691 4.733810 5.392736 9.571281 8.029859 32 H 4.252025 2.837678 2.198154 6.346852 5.633913 33 H 9.524925 8.279567 5.082935 7.443602 10.153893 34 H 5.287961 4.288103 6.347704 10.208427 7.452881 35 C 6.890019 5.438438 4.280254 8.421507 8.402125 36 H 9.333846 7.920719 5.636596 9.104106 10.505711 37 H 7.117636 5.797499 6.347614 10.556466 9.098385 38 H 7.852493 6.401346 5.347966 9.452156 9.442014 16 17 18 19 20 16 C 0.000000 17 C 6.864713 0.000000 18 H 2.899217 8.422501 0.000000 19 H 8.402849 2.854703 9.104038 0.000000 20 C 1.393088 6.327686 4.288155 8.276971 0.000000 21 C 6.396883 1.388687 8.373759 4.242690 5.615057 22 H 1.083624 7.948247 2.688501 9.442331 2.121916 23 H 7.948965 1.084328 9.453035 2.613479 7.396616 24 N 2.460133 5.051444 5.150587 7.205502 1.369614 25 C 2.502229 7.348842 5.285911 9.525505 1.454507 26 N 5.145697 2.453802 7.345023 5.136921 4.273614 27 C 7.360977 2.531492 9.572699 5.267891 6.389015 28 C 3.527626 5.438692 6.368834 7.920747 2.169929 29 C 3.578583 6.890291 6.461839 9.333923 2.247389 30 C 5.470424 3.595093 8.002557 6.398356 4.327781 31 C 6.893740 3.615203 9.378390 6.453408 5.750296 32 H 4.277043 2.770672 6.348233 5.084833 3.576651 33 H 2.853025 8.402647 5.298306 10.506052 2.258525 34 H 8.417215 2.897906 10.557796 5.301379 7.465112 35 C 4.839311 4.869110 7.604791 7.589935 3.527439 36 H 4.600011 7.590098 7.453202 10.157678 3.307777 37 H 7.602008 4.632403 10.210164 7.439854 6.365933 38 H 5.647904 5.697958 8.489012 8.491600 4.276244 21 22 23 24 25 21 C 0.000000 22 H 7.459826 0.000000 23 H 2.103225 9.032518 0.000000 24 N 4.260606 3.398492 6.103225 0.000000 25 C 6.439189 2.694854 8.380606 2.330341 0.000000 26 N 1.371770 6.186622 3.383849 2.909078 5.067649 27 C 1.426546 8.382180 2.748011 5.023768 6.957370 28 C 4.359421 4.274163 6.401670 1.368633 2.245526 29 C 5.800924 3.980216 7.852820 2.329804 1.352121 30 C 2.258259 6.413698 4.351697 3.019356 4.728480 31 C 2.263673 7.840212 4.042724 4.445687 6.068905 32 H 2.121220 5.343937 3.826247 2.280778 4.586879 33 H 7.515463 2.610302 9.442562 3.358709 1.079246 34 H 2.220617 9.446620 2.688296 6.098555 8.028114 35 C 3.594838 5.646438 5.698061 2.456285 3.579551 36 H 6.398237 4.887004 8.491825 3.358056 2.192221 37 H 3.314867 8.485278 4.946334 5.143838 6.462044 38 H 4.351315 6.347090 6.426543 3.396102 3.983293 26 27 28 29 30 26 N 0.000000 27 C 2.241278 0.000000 28 C 3.018502 4.733892 0.000000 29 C 4.469051 6.076701 1.452428 0.000000 30 C 1.371743 2.263801 2.487564 3.813220 0.000000 31 C 2.241236 1.368028 3.826943 5.034832 1.426622 32 H 1.016733 3.224466 2.837688 4.252093 2.121166 33 H 6.143712 8.030038 3.304808 2.190512 5.792261 34 H 3.276563 1.078502 5.797602 7.117662 3.315020 35 C 2.453556 3.615060 1.394415 2.504321 1.388411 36 H 5.136836 6.453284 2.256110 1.079934 4.242481 37 H 3.276515 2.198326 4.288163 5.287889 2.220679 38 H 3.383536 4.042411 2.122919 2.698600 2.102868 31 32 33 34 35 31 C 0.000000 32 H 3.224429 0.000000 33 H 7.112639 5.634221 0.000000 34 H 2.198383 4.224758 9.098574 0.000000 35 C 2.531351 2.770453 4.600032 4.632299 0.000000 36 H 5.267703 5.084822 2.689533 7.439743 2.854763 37 H 1.078488 4.224721 7.452881 2.682409 2.897860 38 H 2.747682 3.826001 4.889054 4.946062 1.084323 36 37 38 36 H 0.000000 37 H 5.301178 0.000000 38 H 2.613537 2.688044 0.000000 Stoichiometry C20H14N4 Framework group CS[SG(C20H14N4)] Deg. of freedom 73 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.433873 -2.418582 0.000000 2 6 0 1.125581 -2.895036 0.000000 3 6 0 2.833473 -1.084056 0.000000 4 1 0 3.212967 -3.171725 0.000000 5 7 0 0.000009 -2.116694 0.000000 6 6 0 0.686395 -4.251454 0.000000 7 6 0 4.229638 -0.676082 0.000000 8 7 0 2.000506 0.003130 0.000000 9 6 0 -0.685762 -4.251742 0.000000 10 6 0 -1.125498 -2.895323 0.000000 11 6 0 4.231042 0.676017 0.000000 12 6 0 2.837652 1.085872 0.000000 13 1 0 0.000076 -1.100234 0.000000 14 1 0 1.347815 -5.104170 0.000000 15 1 0 5.076941 -1.344545 0.000000 16 6 0 -2.433766 -2.419164 0.000000 17 6 0 2.434541 2.420658 0.000000 18 1 0 -1.345024 -5.106189 0.000000 19 1 0 5.078828 1.344984 0.000000 20 6 0 -2.833509 -1.084660 0.000000 21 6 0 1.128932 2.893773 0.000000 22 1 0 -3.212783 -3.172406 0.000000 23 1 0 3.213238 3.175243 0.000000 24 7 0 -2.000511 0.002519 0.000000 25 6 0 -4.229651 -0.676766 0.000000 26 7 0 -0.000106 2.114654 0.000000 27 6 0 0.683718 4.249065 0.000000 28 6 0 -2.837660 1.085265 0.000000 29 6 0 -4.231044 0.675355 0.000000 30 6 0 -1.129327 2.893461 0.000000 31 6 0 -0.684310 4.248899 0.000000 32 1 0 0.000000 1.097920 0.000000 33 1 0 -5.076952 -1.345235 0.000000 34 1 0 1.340845 5.104255 0.000000 35 6 0 -2.434569 2.420147 0.000000 36 1 0 -5.078850 1.344297 0.000000 37 1 0 -1.341564 5.103975 0.000000 38 1 0 -3.213306 3.174684 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2691321 0.2646749 0.1334425 Standard basis: 4-31G** (6D, 7F) There are 320 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 430 basis functions, 722 primitive gaussians, 430 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1859.2449222145 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 430 RedAO= T NBF= 320 110 NBsUse= 430 1.00D-06 NBFU= 320 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') 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. SCF Done: E(RHF) = -982.290482835 A.U. after 18 cycles Convg = 0.8057D-08 -V/T = 2.0079 ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+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 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 Disk-based method using ON**2 memory for 57 occupieds at a time. Estimated scratch disk usage= 5644696962 words. Actual scratch disk usage= 5616073602 words. JobTyp=1 Pass 1: I= 25 to 81 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1820811842D+00 E2= -0.4599916542D+00 alpha-beta T2 = 0.8751180332D+00 E2= -0.2410326616D+01 beta-beta T2 = 0.1820811842D+00 E2= -0.4599916542D+00 ANorm= 0.1496422534D+01 E2 = -0.3330309924D+01 EUMP2 = -0.98562079275924D+03 IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=2.91D-03 Max=1.13D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.30D-04 Max=2.26D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.67D-04 Max=2.00D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.90D-04 Max=1.24D-02 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=7.32D-03 LinEq1: Iter= 5 NonCon= 1 RMS=3.36D-05 Max=2.21D-03 LinEq1: Iter= 6 NonCon= 1 RMS=1.56D-05 Max=1.00D-03 LinEq1: Iter= 7 NonCon= 1 RMS=6.39D-06 Max=4.26D-04 LinEq1: Iter= 8 NonCon= 1 RMS=2.48D-06 Max=1.04D-04 LinEq1: Iter= 9 NonCon= 1 RMS=9.63D-07 Max=3.26D-05 LinEq1: Iter= 10 NonCon= 1 RMS=4.60D-07 Max=2.27D-05 LinEq1: Iter= 11 NonCon= 1 RMS=1.32D-07 Max=4.16D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.93D-08 Max=2.30D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.49D-08 Max=1.93D-06 LinEq1: Iter= 14 NonCon= 1 RMS=8.34D-09 Max=5.51D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.91D-09 Max=1.14D-07 LinEq1: Iter= 16 NonCon= 1 RMS=8.92D-10 Max=3.58D-08 LinEq1: Iter= 17 NonCon= 1 RMS=2.69D-10 Max=1.22D-08 LinEq1: Iter= 18 NonCon= 1 RMS=1.25D-10 Max=6.46D-09 LinEq1: Iter= 19 NonCon= 1 RMS=4.15D-11 Max=2.52D-09 LinEq1: Iter= 20 NonCon= 1 RMS=2.13D-11 Max=1.04D-09 LinEq1: Iter= 21 NonCon= 0 RMS=6.07D-12 Max=2.52D-10 Linear equations converged to 1.000D-10 1.000D-09 after 21 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005831523 0.000000000 0.011865077 2 6 0.004391787 0.000000000 -0.011641429 3 6 0.013248684 0.000000000 -0.005545954 4 1 -0.000069344 0.000000000 -0.000321590 5 7 0.002720346 0.000000000 -0.000860285 6 6 -0.003846395 0.000000000 0.008189392 7 6 -0.004338293 0.000000000 0.001995603 8 7 -0.009137904 0.000000000 0.003826743 9 6 -0.008544636 0.000000000 -0.003761549 10 6 0.010728770 0.000000000 0.005577861 11 6 0.004687503 0.000000000 -0.002008793 12 6 0.006377154 0.000000000 -0.004311149 13 1 -0.000595946 0.000000000 0.000260519 14 1 0.000495842 0.000000000 0.000537013 15 1 -0.000361752 0.000000000 0.000102677 16 6 -0.011902771 0.000000000 -0.004897460 17 6 -0.010711113 0.000000000 -0.004892692 18 1 0.000250134 0.000000000 -0.000637592 19 1 -0.000100840 0.000000000 0.000216512 20 6 0.013370722 0.000000000 -0.004630120 21 6 0.008661647 0.000000000 0.010375791 22 1 0.000159984 0.000000000 0.000275181 23 1 -0.000314636 0.000000000 0.000132335 24 7 -0.009393408 0.000000000 0.003074938 25 6 -0.004380451 0.000000000 0.001387895 26 7 0.000511193 0.000000000 -0.000091595 27 6 -0.004684669 0.000000000 -0.007231151 28 6 0.007780581 0.000000000 -0.001175828 29 6 0.004768741 0.000000000 -0.001396350 30 6 -0.000370700 0.000000000 -0.014010985 31 6 0.001234650 0.000000000 0.008548846 32 1 0.000807347 0.000000000 -0.000305099 33 1 -0.000339187 0.000000000 0.000153295 34 1 0.000133402 0.000000000 0.000010324 35 6 -0.004961851 0.000000000 0.011245591 36 1 -0.000217998 0.000000000 -0.000099534 37 1 0.000100682 0.000000000 -0.000083471 38 1 -0.000325754 0.000000000 0.000127031 ------------------------------------------------------------------- Cartesian Forces: Max 0.014010985 RMS 0.004643240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008331583 RMS 0.001896311 Search for a local minimum. Step number 6 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 1.98D-05 DEPred=-4.11D-04 R=-4.83D-02 Trust test=-4.83D-02 RLast= 4.64D-02 DXMaxT set to 3.96D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01220 0.01227 0.01293 0.01353 0.01354 Eigenvalues --- 0.01414 0.01500 0.01580 0.01617 0.01665 Eigenvalues --- 0.01706 0.01780 0.01842 0.01844 0.01903 Eigenvalues --- 0.01905 0.01913 0.01946 0.01999 0.02007 Eigenvalues --- 0.02059 0.02065 0.02070 0.02115 0.02117 Eigenvalues --- 0.02130 0.02183 0.02226 0.02246 0.02394 Eigenvalues --- 0.02402 0.02409 0.02604 0.02705 0.02902 Eigenvalues --- 0.15275 0.15859 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16035 0.20000 Eigenvalues --- 0.22000 0.22599 0.22754 0.22786 0.22794 Eigenvalues --- 0.23175 0.23376 0.23390 0.23781 0.23973 Eigenvalues --- 0.24743 0.24900 0.25000 0.25000 0.25000 Eigenvalues --- 0.25062 0.31626 0.31845 0.32030 0.33143 Eigenvalues --- 0.33717 0.34273 0.35370 0.35397 0.35974 Eigenvalues --- 0.35994 0.35994 0.35997 0.36018 0.36113 Eigenvalues --- 0.36115 0.36115 0.36225 0.36237 0.36283 Eigenvalues --- 0.36484 0.37009 0.37108 0.37596 0.39091 Eigenvalues --- 0.40043 0.43085 0.43336 0.44148 0.44344 Eigenvalues --- 0.45678 0.47891 0.48481 0.50801 0.55373 Eigenvalues --- 0.56981 0.57044 0.57457 0.57597 0.59723 Eigenvalues --- 0.60666 0.61020 2.743951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00672467D-04 EMin= 1.22014499D-02 Quartic linear search produced a step of -0.50929. Iteration 1 RMS(Cart)= 0.00308613 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 ClnCor: largest displacement from symmetrization is 5.22D-10 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63116 -0.00660 -0.00315 0.00055 -0.00261 2.62855 R2 2.63252 0.00704 0.00457 -0.00072 0.00385 2.63637 R3 2.04773 0.00020 0.00054 0.00009 0.00063 2.04835 R4 2.58605 0.00190 0.00103 -0.00007 0.00096 2.58701 R5 2.69427 0.00656 0.00611 0.00067 0.00677 2.70104 R6 2.74870 -0.00036 -0.00244 -0.00233 -0.00477 2.74394 R7 2.58817 -0.00650 -0.00146 -0.00241 -0.00387 2.58430 R8 2.58625 0.00170 0.00108 -0.00063 0.00045 2.58670 R9 1.92083 -0.00065 -0.00038 -0.00129 -0.00168 1.91916 R10 2.59300 -0.00506 -0.00357 0.00047 -0.00310 2.58990 R11 2.03933 -0.00063 -0.00070 -0.00081 -0.00151 2.03782 R12 2.55510 0.00375 0.00522 0.00333 0.00855 2.56365 R13 2.03947 0.00026 0.00015 0.00048 0.00063 2.04010 R14 2.58633 0.00433 -0.00135 -0.00114 -0.00249 2.58384 R15 2.69459 0.00646 0.00589 0.00058 0.00648 2.70107 R16 2.03942 -0.00067 -0.00073 -0.00088 -0.00161 2.03781 R17 2.63093 -0.00636 -0.00322 0.00134 -0.00188 2.62905 R18 2.74467 -0.00059 0.00075 -0.00071 0.00004 2.74471 R19 2.04078 -0.00024 -0.00054 -0.00029 -0.00083 2.03995 R20 2.63490 -0.00532 -0.00020 0.00227 0.00207 2.63696 R21 2.63255 0.00691 0.00465 -0.00107 0.00358 2.63613 R22 2.04775 0.00019 0.00054 0.00006 0.00060 2.04835 R23 2.62424 0.00795 0.00395 0.00037 0.00432 2.62856 R24 2.04908 -0.00025 -0.00067 -0.00009 -0.00075 2.04833 R25 2.58820 -0.00647 -0.00152 -0.00221 -0.00374 2.58446 R26 2.74862 -0.00022 -0.00255 -0.00174 -0.00429 2.74433 R27 2.59227 -0.00280 -0.00236 -0.00254 -0.00490 2.58737 R28 2.69578 -0.00245 0.00085 0.00445 0.00530 2.70108 R29 2.58634 0.00436 -0.00136 -0.00104 -0.00241 2.58393 R30 2.55514 0.00363 0.00529 0.00301 0.00830 2.56344 R31 2.03948 0.00025 0.00015 0.00046 0.00061 2.04009 R32 2.59222 -0.00289 -0.00223 -0.00296 -0.00519 2.58703 R33 1.92135 -0.00086 -0.00058 -0.00172 -0.00230 1.91905 R34 2.58520 0.00575 0.00386 0.00078 0.00464 2.58984 R35 2.03807 0.00006 -0.00016 0.00001 -0.00015 2.03793 R36 2.74469 -0.00049 0.00059 -0.00018 0.00041 2.74510 R37 2.63506 -0.00553 -0.00012 0.00152 0.00141 2.63647 R38 2.04078 -0.00024 -0.00053 -0.00030 -0.00083 2.03994 R39 2.69593 -0.00247 0.00073 0.00451 0.00524 2.70116 R40 2.62372 0.00833 0.00411 0.00097 0.00509 2.62880 R41 2.03805 0.00007 -0.00015 0.00002 -0.00013 2.03792 R42 2.04907 -0.00024 -0.00067 -0.00007 -0.00074 2.04834 A1 2.21098 -0.00017 0.00066 0.00092 0.00158 2.21256 A2 2.02388 0.00035 -0.00029 0.00142 0.00113 2.02501 A3 2.04832 -0.00018 -0.00037 -0.00235 -0.00271 2.04561 A4 2.18734 0.00095 0.00302 -0.00062 0.00240 2.18974 A5 2.23318 -0.00080 -0.00170 -0.00037 -0.00206 2.23111 A6 1.86267 -0.00015 -0.00133 0.00099 -0.00034 1.86233 A7 2.14603 -0.00021 0.00314 -0.00139 0.00175 2.14777 A8 2.19689 -0.00245 -0.00603 -0.00251 -0.00854 2.18835 A9 1.94027 0.00266 0.00289 0.00390 0.00679 1.94706 A10 1.93139 -0.00085 0.00126 -0.00101 0.00024 1.93162 A11 2.17573 0.00046 -0.00052 0.00065 0.00013 2.17587 A12 2.17607 0.00039 -0.00073 0.00036 -0.00037 2.17570 A13 1.88414 0.00052 0.00065 -0.00057 0.00007 1.88421 A14 2.16874 0.00011 0.00118 0.00086 0.00204 2.17078 A15 2.23031 -0.00063 -0.00182 -0.00029 -0.00212 2.22819 A16 1.85613 -0.00073 -0.00120 -0.00251 -0.00371 1.85242 A17 2.18934 0.00008 -0.00116 0.00120 0.00004 2.18938 A18 2.23771 0.00064 0.00237 0.00131 0.00368 2.24139 A19 1.82966 -0.00045 -0.00144 -0.00227 -0.00370 1.82596 A20 1.88408 0.00055 0.00069 -0.00057 0.00013 1.88421 A21 2.22817 -0.00040 -0.00122 0.00106 -0.00016 2.22801 A22 2.17093 -0.00015 0.00052 -0.00049 0.00003 2.17096 A23 1.86250 -0.00007 -0.00127 0.00117 -0.00010 1.86240 A24 2.18733 0.00091 0.00302 -0.00072 0.00230 2.18964 A25 2.23335 -0.00085 -0.00175 -0.00045 -0.00220 2.23115 A26 1.85583 -0.00152 -0.00230 -0.00085 -0.00316 1.85268 A27 2.23988 0.00073 0.00101 0.00021 0.00122 2.24110 A28 2.18747 0.00079 0.00129 0.00064 0.00193 2.18941 A29 1.94289 0.00003 0.00205 0.00173 0.00378 1.94667 A30 2.19013 0.00050 0.00178 -0.00201 -0.00023 2.18990 A31 2.15017 -0.00054 -0.00383 0.00028 -0.00355 2.14662 A32 2.21089 -0.00018 0.00074 0.00078 0.00152 2.21241 A33 2.02396 0.00035 -0.00035 0.00149 0.00114 2.02510 A34 2.04834 -0.00017 -0.00039 -0.00227 -0.00266 2.04567 A35 2.21174 0.00132 -0.00043 0.00181 0.00137 2.21312 A36 2.04718 -0.00090 -0.00128 -0.00049 -0.00177 2.04541 A37 2.02427 -0.00042 0.00171 -0.00132 0.00039 2.02466 A38 2.19676 -0.00238 -0.00603 -0.00222 -0.00826 2.18851 A39 2.14608 -0.00025 0.00316 -0.00162 0.00154 2.14762 A40 1.94034 0.00263 0.00287 0.00385 0.00672 1.94706 A41 2.18991 -0.00103 -0.00004 -0.00176 -0.00180 2.18811 A42 2.23584 -0.00073 -0.00189 -0.00213 -0.00402 2.23182 A43 1.85743 0.00176 0.00193 0.00389 0.00582 1.86325 A44 1.82964 -0.00046 -0.00141 -0.00233 -0.00374 1.82589 A45 1.85607 -0.00070 -0.00119 -0.00244 -0.00363 1.85244 A46 2.18938 0.00007 -0.00118 0.00118 0.00000 2.18939 A47 2.23773 0.00063 0.00237 0.00126 0.00363 2.24136 A48 1.93379 -0.00006 -0.00046 -0.00302 -0.00349 1.93030 A49 2.17472 0.00003 0.00022 0.00152 0.00174 2.17646 A50 2.17467 0.00003 0.00024 0.00150 0.00175 2.17642 A51 1.88807 -0.00174 -0.00170 -0.00241 -0.00411 1.88396 A52 2.16903 0.00099 -0.00048 0.00276 0.00228 2.17130 A53 2.22609 0.00075 0.00218 -0.00035 0.00183 2.22792 A54 1.94285 0.00005 0.00206 0.00180 0.00385 1.94670 A55 2.19017 0.00051 0.00174 -0.00188 -0.00014 2.19003 A56 2.15017 -0.00056 -0.00380 0.00008 -0.00371 2.14645 A57 1.85588 -0.00152 -0.00232 -0.00087 -0.00319 1.85268 A58 2.23984 0.00073 0.00102 0.00022 0.00124 2.24108 A59 2.18747 0.00079 0.00129 0.00066 0.00195 2.18942 A60 1.85734 0.00181 0.00197 0.00402 0.00599 1.86332 A61 2.18994 -0.00106 -0.00005 -0.00187 -0.00192 2.18803 A62 2.23591 -0.00075 -0.00192 -0.00215 -0.00407 2.23183 A63 1.88815 -0.00177 -0.00173 -0.00249 -0.00421 1.88394 A64 2.22600 0.00077 0.00221 -0.00026 0.00194 2.22795 A65 2.16903 0.00100 -0.00047 0.00275 0.00227 2.17130 A66 2.21193 0.00124 -0.00044 0.00145 0.00101 2.21294 A67 2.04715 -0.00088 -0.00127 -0.00041 -0.00168 2.04547 A68 2.02410 -0.00036 0.00171 -0.00104 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0.00000 0.00000 0.00000 D78 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D87 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D88 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D91 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D95 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D99 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008332 0.000450 NO RMS Force 0.001896 0.000300 NO Maximum Displacement 0.012146 0.001800 NO RMS Displacement 0.003088 0.001200 NO Predicted change in Energy=-2.587617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019392 0.000000 0.053630 2 6 0 0.034044 0.000000 1.444522 3 6 0 1.128069 0.000000 -0.793220 4 1 0 -0.959600 0.000000 -0.411671 5 7 0 1.157374 0.000000 2.226985 6 6 0 -1.085539 0.000000 2.333071 7 6 0 1.018801 0.000000 -2.241132 8 7 0 2.434159 0.000000 -0.387852 9 6 0 -0.606031 0.000000 3.616965 10 6 0 0.821928 0.000000 3.554068 11 6 0 2.289916 0.000000 -2.715151 12 6 0 3.155934 0.000000 -1.549136 13 1 0 2.108803 0.000000 1.871778 14 1 0 -2.115756 0.000000 2.014430 15 1 0 0.094654 0.000000 -2.799198 16 6 0 1.722830 0.000000 4.614212 17 6 0 4.548588 0.000000 -1.636991 18 1 0 -1.175316 0.000000 4.532813 19 1 0 2.622681 0.000000 -3.742078 20 6 0 3.115066 0.000000 4.526726 21 6 0 5.450325 0.000000 -0.577900 22 1 0 1.288655 0.000000 5.607399 23 1 0 4.982252 0.000000 -2.630387 24 7 0 3.835679 0.000000 3.364337 25 6 0 3.981846 0.000000 5.691922 26 7 0 5.114025 0.000000 0.749332 27 6 0 6.878272 0.000000 -0.641192 28 6 0 5.142024 0.000000 3.768232 29 6 0 5.252389 0.000000 5.216679 30 6 0 6.237943 0.000000 1.530969 31 6 0 7.357800 0.000000 0.642663 32 1 0 4.162717 0.000000 1.104700 33 1 0 3.649815 0.000000 6.719164 34 1 0 7.447649 0.000000 -1.557056 35 6 0 6.251245 0.000000 2.922007 36 1 0 6.176847 0.000000 5.774068 37 1 0 8.388154 0.000000 0.961038 38 1 0 7.229887 0.000000 3.388022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390969 0.000000 3 C 1.395106 2.490860 0.000000 4 H 1.083943 2.105418 2.122249 0.000000 5 N 2.453258 1.368984 3.020348 3.382912 0.000000 6 C 2.533125 1.429330 3.830634 2.747630 2.245421 7 C 2.502949 3.814943 1.452029 2.694624 4.470265 8 N 2.454793 3.019627 1.367551 3.393843 2.909906 9 C 3.617805 2.264775 4.738865 4.044122 2.245361 10 C 3.591257 2.251876 4.358055 4.347520 1.368822 11 C 3.580702 4.732001 2.245820 3.983136 5.070243 12 C 3.522323 4.325296 2.164174 4.269830 4.272392 13 H 2.769711 2.118294 2.839728 3.824819 1.015573 14 H 2.898895 2.224059 4.290140 2.687502 3.280025 15 H 2.853821 4.244153 2.256522 2.609930 5.137304 16 C 4.868327 3.591508 5.440043 5.696923 2.453282 17 C 4.834440 5.465969 3.523052 5.642831 5.141073 18 H 4.635775 3.316639 5.802777 4.949188 3.279983 19 H 4.602664 5.796712 3.305999 4.891252 6.146287 20 C 5.439833 4.358058 5.678907 6.402396 3.020159 21 C 5.467529 5.781547 4.327617 6.412081 5.128041 22 H 5.696962 4.347826 6.402633 6.425252 3.382962 23 H 5.642157 6.410121 4.269650 6.342579 6.182536 24 N 5.052210 4.258886 4.961495 6.103519 2.909791 25 C 6.891399 5.798754 7.085275 7.853136 4.470283 26 N 5.141914 5.127327 4.274028 6.183595 4.223569 27 C 6.893984 7.154974 5.752213 7.841232 6.399618 28 C 6.327688 5.611692 6.076075 7.396041 4.272339 29 C 7.351281 6.438966 7.288958 8.382550 5.070248 30 C 6.391628 6.204501 5.613615 7.455098 5.128023 31 C 7.362010 7.367521 6.393067 8.383959 6.399637 32 H 4.274564 4.142634 3.579273 5.342052 3.208054 33 H 7.590079 6.394970 7.924337 8.490908 5.137307 34 H 7.600876 7.998187 6.365574 8.484913 7.340744 35 C 6.860290 6.390348 6.328495 7.944162 5.141067 36 H 8.404621 7.515250 8.283684 9.444164 6.146291 37 H 8.417813 8.368089 7.469020 9.448008 7.340763 38 H 7.944143 7.453680 7.396957 9.028033 6.182509 6 7 8 9 10 6 C 0.000000 7 C 5.035035 0.000000 8 N 4.448786 2.331927 0.000000 9 C 1.370515 6.079259 5.028053 0.000000 10 C 2.264788 5.798543 4.258875 1.429344 0.000000 11 C 6.072746 1.356623 2.331765 6.962917 6.438796 12 C 5.749924 2.246374 1.367311 6.390696 5.611620 13 H 3.227478 4.254895 2.282933 3.227384 2.118053 14 H 1.078369 5.285382 5.145161 2.201678 3.316696 15 H 5.266217 1.079577 3.359743 6.454310 6.394757 16 C 3.618085 6.891400 5.052389 2.533396 1.391233 17 C 6.892370 3.581114 2.455841 7.360309 6.390233 18 H 2.201574 7.120427 6.102561 1.078361 2.224169 19 H 7.117467 2.196649 3.359520 8.036175 7.515082 20 C 4.738903 7.085070 4.961522 3.830696 2.490892 21 C 7.154808 4.733365 3.022148 7.367249 6.204452 22 H 4.044505 7.853168 6.103705 2.748029 2.105707 23 H 7.839261 3.982520 3.394369 8.382024 7.453575 24 N 5.028110 6.273442 4.005394 4.448889 3.019717 25 C 6.079496 8.468352 6.273674 5.035282 3.815167 26 N 6.398657 5.070871 2.911162 6.398622 5.127244 27 C 8.501089 6.073978 4.451328 8.610848 7.367462 28 C 6.390793 7.287896 4.960400 5.750046 4.325401 29 C 6.963083 8.575675 6.273212 6.072905 4.732151 30 C 7.367276 6.439579 4.260357 7.154814 5.781535 31 C 8.610891 6.964135 5.030328 8.501123 7.154991 32 H 5.390092 4.591165 2.283774 5.390032 4.142496 33 H 6.454563 9.338583 7.210235 5.266485 4.244381 34 H 9.378080 6.465140 5.148021 9.572474 8.368020 35 C 7.360383 7.350950 5.052258 6.892402 5.465984 36 H 8.036336 9.531466 7.209505 7.117621 5.796857 37 H 9.572530 8.035002 6.104880 9.378130 7.998223 38 H 8.382078 8.382420 6.103788 7.839263 6.410110 11 12 13 14 15 11 C 0.000000 12 C 1.452439 0.000000 13 H 4.590503 3.577588 0.000000 14 H 6.463659 6.363153 4.226967 0.000000 15 H 2.196870 3.306674 5.086729 5.296879 0.000000 16 C 7.351268 6.327768 2.769462 4.636119 7.590099 17 C 2.502804 1.395422 4.273641 7.599102 4.603070 18 H 8.033730 7.466581 4.226884 2.688248 7.441184 19 H 1.079496 2.256846 5.637327 7.455882 2.698137 20 C 7.288734 6.075999 2.839245 5.802855 7.924143 21 C 3.815236 2.491491 4.143271 7.997860 5.798050 22 H 8.382563 7.396129 3.824592 4.949690 8.490966 23 H 2.693670 2.122391 5.340993 8.482691 4.890513 24 N 6.272922 4.960269 2.282506 6.102608 7.210023 25 C 8.575634 7.288007 4.254620 7.120723 9.338596 26 N 4.469702 3.019449 3.207996 7.339632 6.147044 27 C 5.035307 3.831470 5.390997 9.377892 7.118600 28 C 7.082992 5.676175 3.577285 7.466672 8.282940 29 C 8.467005 7.083176 4.590261 8.033925 9.531869 30 C 5.797969 4.357272 4.143181 8.367677 7.516006 31 C 6.079339 4.739162 5.390982 9.572356 8.037393 32 H 4.254250 2.838390 2.192481 6.344040 5.638223 33 H 9.531821 8.283037 5.086439 7.441527 10.160629 34 H 5.286151 4.291722 6.345091 10.208537 7.457174 35 C 6.889824 5.438021 4.273500 8.416080 8.404511 36 H 9.336758 7.921819 5.637095 9.105061 10.511610 37 H 7.120595 5.803197 6.345053 10.556598 9.106126 38 H 7.851881 6.400986 5.340833 9.446047 9.444218 16 17 18 19 20 16 C 0.000000 17 C 6.860207 0.000000 18 H 2.899289 8.416030 0.000000 19 H 8.404601 2.853158 9.104867 0.000000 20 C 1.394982 6.328221 4.290387 8.283451 0.000000 21 C 6.391577 1.390972 8.367707 4.243536 5.613434 22 H 1.083941 7.944076 2.688101 9.444170 2.122176 23 H 7.944058 1.083929 9.446009 2.608340 7.396665 24 N 2.454856 5.051882 5.145426 7.209196 1.367637 25 C 2.502921 7.350793 5.285817 9.531406 1.452237 26 N 5.141741 2.452398 7.339655 5.136104 4.273703 27 C 7.361919 2.533584 9.572388 5.265506 6.392894 28 C 3.522297 5.437702 6.363441 7.921607 2.164226 29 C 3.580608 6.889712 6.463982 9.336739 2.245926 30 C 5.467416 3.590249 7.997968 6.393367 4.327461 31 C 6.893917 3.617802 9.378025 6.453472 5.752107 32 H 4.274310 2.768712 6.344018 5.085565 3.578803 33 H 2.853786 8.404351 5.297360 10.511546 2.256710 34 H 8.417726 2.900163 10.556611 5.296663 7.468847 35 C 4.834264 4.866570 7.599244 7.587919 3.522888 36 H 4.602557 7.587820 7.456206 10.158205 3.306110 37 H 7.600805 4.635949 10.208699 7.440430 6.365500 38 H 5.641917 5.695623 8.482806 8.489092 4.269473 21 22 23 24 25 21 C 0.000000 22 H 7.455027 0.000000 23 H 2.105183 9.027944 0.000000 24 N 4.260084 3.393915 6.103388 0.000000 25 C 6.439495 2.694518 8.382222 2.332170 0.000000 26 N 1.369176 6.183386 3.382287 2.910742 5.070604 27 C 1.429349 8.383836 2.748052 5.030073 6.964023 28 C 4.357054 4.269776 6.400614 1.367359 2.246463 29 C 5.797959 3.982945 7.851715 2.332003 1.356515 30 C 2.251148 6.411922 4.346682 3.021939 4.733234 31 C 2.264560 7.841118 4.044265 4.451162 6.073885 32 H 2.118744 5.341772 3.823940 2.283180 4.590786 33 H 7.515915 2.609808 9.444019 3.359972 1.079570 34 H 2.224421 9.447890 2.688906 6.104624 8.034891 35 C 3.590379 5.642573 5.695562 2.455731 3.580866 36 H 6.393381 4.891032 8.488929 3.359742 2.196537 37 H 3.316500 8.484784 4.949596 5.147900 6.465045 38 H 4.346881 6.342230 6.424415 3.394291 3.982176 26 27 28 29 30 26 N 0.000000 27 C 2.246358 0.000000 28 C 3.019030 4.738942 0.000000 29 C 4.469489 6.079321 1.452646 0.000000 30 C 1.368995 2.264575 2.491262 3.815204 0.000000 31 C 2.246309 1.370485 3.831298 5.035314 1.429394 32 H 1.015515 3.228370 2.837859 4.253911 2.118553 33 H 6.146771 8.037274 3.306764 2.196748 5.797911 34 H 3.281041 1.078424 5.802982 7.120580 3.316517 35 C 2.452302 3.617948 1.395159 2.502646 1.391102 36 H 5.135908 6.453491 2.257041 1.079492 4.243539 37 H 3.280967 2.201564 4.291584 5.286162 2.224461 38 H 3.382242 4.044527 2.122200 2.693416 2.105374 31 32 33 34 35 31 C 0.000000 32 H 3.228317 0.000000 33 H 7.118499 5.637843 0.000000 34 H 2.201553 4.227969 9.106007 0.000000 35 C 2.533747 2.768493 4.602808 4.636097 0.000000 36 H 5.265545 5.085244 2.697980 7.440451 2.853031 37 H 1.078422 4.227878 7.457068 2.688002 2.900307 38 H 2.748338 3.823753 4.890136 4.949871 1.083933 36 37 38 36 H 0.000000 37 H 5.296709 0.000000 38 H 2.608085 2.689206 0.000000 Stoichiometry C20H14N4 Framework group CS[SG(C20H14N4)] Deg. of freedom 73 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417448 -2.434090 0.000000 2 6 0 -2.890358 -1.125980 0.000000 3 6 0 -1.082552 -2.839520 0.000000 4 1 0 -3.171768 -3.212507 0.000000 5 7 0 -2.111790 0.000053 0.000000 6 6 0 -4.250060 -0.685303 0.000000 7 6 0 -0.678327 -4.234148 0.000000 8 7 0 -0.000839 -2.002805 0.000000 9 6 0 -4.250060 0.685212 0.000000 10 6 0 -2.890346 1.125896 0.000000 11 6 0 0.678296 -4.233478 0.000000 12 6 0 1.081621 -2.838162 0.000000 13 1 0 -1.096216 0.000176 0.000000 14 1 0 -5.103680 -1.344251 0.000000 15 1 0 -1.348813 -5.080278 0.000000 16 6 0 -2.417301 2.434237 0.000000 17 6 0 2.416992 -2.433211 0.000000 18 1 0 -5.103796 1.343998 0.000000 19 1 0 1.349324 -5.079075 0.000000 20 6 0 -1.082449 2.839387 0.000000 21 6 0 2.891189 -1.125564 0.000000 22 1 0 -3.171525 3.212745 0.000000 23 1 0 3.170811 -3.212094 0.000000 24 7 0 -0.000692 2.002589 0.000000 25 6 0 -0.678124 4.234203 0.000000 26 7 0 2.111780 0.000120 0.000000 27 6 0 4.251029 -0.685254 0.000000 28 6 0 1.081776 2.838013 0.000000 29 6 0 0.678391 4.233527 0.000000 30 6 0 2.891189 1.125585 0.000000 31 6 0 4.251062 0.685231 0.000000 32 1 0 1.096264 0.000190 0.000000 33 1 0 -1.348575 5.080351 0.000000 34 1 0 5.104857 -1.344023 0.000000 35 6 0 2.416962 2.433359 0.000000 36 1 0 1.349405 5.079130 0.000000 37 1 0 5.104904 1.343978 0.000000 38 1 0 3.170705 3.212322 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2687985 0.2649697 0.1334352 Standard basis: 4-31G** (6D, 7F) There are 320 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 430 basis functions, 722 primitive gaussians, 430 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1859.1048225157 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 430 RedAO= T NBF= 320 110 NBsUse= 430 1.00D-06 NBFU= 320 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') 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. Restarting incremental Fock formation. SCF Done: E(RHF) = -982.290429721 A.U. after 23 cycles Convg = 0.5744D-08 -V/T = 2.0080 ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+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 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 Disk-based method using ON**2 memory for 57 occupieds at a time. Estimated scratch disk usage= 5644696962 words. Actual scratch disk usage= 5616073602 words. JobTyp=1 Pass 1: I= 25 to 81 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1821758890D+00 E2= -0.4600272561D+00 alpha-beta T2 = 0.8756054292D+00 E2= -0.2410573051D+01 beta-beta T2 = 0.1821758890D+00 E2= -0.4600272561D+00 ANorm= 0.1496648659D+01 E2 = -0.3330627563D+01 EUMP2 = -0.98562105728445D+03 IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=2.90D-03 Max=1.16D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.16D-04 Max=2.29D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-04 Max=1.99D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.55D-04 Max=7.87D-03 LinEq1: Iter= 4 NonCon= 1 RMS=4.37D-05 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.41D-05 Max=4.52D-04 LinEq1: Iter= 6 NonCon= 1 RMS=6.69D-06 Max=4.10D-04 LinEq1: Iter= 7 NonCon= 1 RMS=3.36D-06 Max=1.63D-04 LinEq1: Iter= 8 NonCon= 1 RMS=1.51D-06 Max=6.00D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.34D-07 Max=2.91D-05 LinEq1: Iter= 10 NonCon= 1 RMS=2.06D-07 Max=1.38D-05 LinEq1: Iter= 11 NonCon= 1 RMS=9.71D-08 Max=7.95D-06 LinEq1: Iter= 12 NonCon= 1 RMS=4.57D-08 Max=4.49D-06 LinEq1: Iter= 13 NonCon= 1 RMS=2.96D-08 Max=2.46D-06 LinEq1: Iter= 14 NonCon= 1 RMS=9.25D-09 Max=3.64D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.76D-09 Max=1.08D-07 LinEq1: Iter= 16 NonCon= 1 RMS=8.88D-10 Max=6.61D-08 LinEq1: Iter= 17 NonCon= 1 RMS=3.19D-10 Max=1.53D-08 LinEq1: Iter= 18 NonCon= 1 RMS=1.50D-10 Max=1.00D-08 LinEq1: Iter= 19 NonCon= 1 RMS=3.31D-11 Max=1.11D-09 LinEq1: Iter= 20 NonCon= 0 RMS=1.15D-11 Max=3.80D-10 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143466 0.000000000 -0.000038960 2 6 -0.000079320 0.000000000 0.000080463 3 6 -0.000025817 0.000000000 0.000504147 4 1 -0.000031244 0.000000000 0.000006719 5 7 0.000018737 0.000000000 -0.000431533 6 6 0.000093014 0.000000000 -0.000015479 7 6 -0.000010081 0.000000000 -0.000244587 8 7 -0.000257398 0.000000000 0.000225708 9 6 0.000146697 0.000000000 -0.000078001 10 6 0.000056704 0.000000000 0.000965673 11 6 -0.000045604 0.000000000 -0.000079431 12 6 0.001096996 0.000000000 -0.000473480 13 1 -0.000027333 0.000000000 -0.000017492 14 1 0.000000480 0.000000000 0.000016154 15 1 0.000057355 0.000000000 0.000045310 16 6 -0.000878809 0.000000000 -0.000457505 17 6 -0.000824363 0.000000000 -0.000441071 18 1 -0.000006124 0.000000000 0.000005271 19 1 0.000025443 0.000000000 0.000011065 20 6 0.000438829 0.000000000 -0.000028641 21 6 0.000310189 0.000000000 0.000398519 22 1 -0.000032354 0.000000000 0.000010486 23 1 -0.000018514 0.000000000 -0.000052134 24 7 -0.000305777 0.000000000 0.000200249 25 6 -0.000432525 0.000000000 -0.000051324 26 7 0.000599949 0.000000000 -0.000676333 27 6 -0.000651148 0.000000000 -0.000221570 28 6 0.000706085 0.000000000 0.000489782 29 6 0.000290166 0.000000000 -0.000474549 30 6 0.000508949 0.000000000 0.000222842 31 6 -0.000453103 0.000000000 0.000651171 32 1 -0.000044056 0.000000000 -0.000002639 33 1 0.000001221 0.000000000 -0.000062032 34 1 -0.000061581 0.000000000 0.000019484 35 6 -0.000016680 0.000000000 -0.000042512 36 1 0.000025107 0.000000000 -0.000026899 37 1 -0.000049053 0.000000000 0.000021206 38 1 0.000018430 0.000000000 0.000041924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096996 RMS 0.000280921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000671051 RMS 0.000151671 Search for a local minimum. Step number 7 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 DE= -2.45D-04 DEPred=-2.59D-04 R= 9.46D-01 SS= 1.41D+00 RLast= 2.34D-02 DXNew= 6.6541D-01 7.0248D-02 Trust test= 9.46D-01 RLast= 2.34D-02 DXMaxT set to 3.96D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01219 0.01226 0.01292 0.01353 0.01354 Eigenvalues --- 0.01415 0.01498 0.01579 0.01616 0.01665 Eigenvalues --- 0.01704 0.01779 0.01841 0.01843 0.01901 Eigenvalues --- 0.01904 0.01913 0.01943 0.01998 0.02005 Eigenvalues --- 0.02060 0.02066 0.02070 0.02114 0.02116 Eigenvalues --- 0.02130 0.02183 0.02226 0.02246 0.02392 Eigenvalues --- 0.02402 0.02409 0.02604 0.02704 0.02902 Eigenvalues --- 0.11435 0.15859 0.15986 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.17280 Eigenvalues --- 0.22000 0.22712 0.22759 0.22784 0.22801 Eigenvalues --- 0.22972 0.23336 0.23465 0.23744 0.24294 Eigenvalues --- 0.24465 0.24753 0.25000 0.25000 0.25012 Eigenvalues --- 0.25262 0.30764 0.31840 0.32019 0.32115 Eigenvalues --- 0.33758 0.34309 0.35378 0.35397 0.35870 Eigenvalues --- 0.35984 0.35994 0.35994 0.36008 0.36069 Eigenvalues --- 0.36115 0.36115 0.36138 0.36237 0.36281 Eigenvalues --- 0.36355 0.36617 0.37309 0.37907 0.38734 Eigenvalues --- 0.39900 0.43094 0.43310 0.44164 0.44266 Eigenvalues --- 0.44943 0.47519 0.48607 0.50249 0.55385 Eigenvalues --- 0.56778 0.56982 0.57239 0.57792 0.59206 Eigenvalues --- 0.59958 0.61036 2.763801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05262281D-05 EMin= 1.21897896D-02 Quartic linear search produced a step of -0.03869. Iteration 1 RMS(Cart)= 0.00075878 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.30D-11 for atom 37. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62855 0.00004 -0.00014 0.00103 0.00089 2.62944 R2 2.63637 0.00020 0.00020 -0.00053 -0.00033 2.63604 R3 2.04835 0.00003 0.00002 -0.00004 -0.00002 2.04833 R4 2.58701 -0.00010 0.00004 -0.00041 -0.00037 2.58663 R5 2.70104 -0.00005 0.00020 -0.00122 -0.00102 2.70002 R6 2.74394 0.00031 0.00000 0.00110 0.00110 2.74504 R7 2.58430 0.00008 0.00004 0.00040 0.00044 2.58473 R8 2.58670 0.00038 0.00006 0.00049 0.00056 2.58725 R9 1.91916 -0.00002 0.00004 -0.00005 -0.00002 1.91914 R10 2.58990 0.00003 -0.00015 0.00083 0.00068 2.59058 R11 2.03782 -0.00001 0.00001 0.00007 0.00007 2.03790 R12 2.56365 0.00011 0.00007 -0.00053 -0.00046 2.56318 R13 2.04010 -0.00007 -0.00001 -0.00018 -0.00019 2.03991 R14 2.58384 0.00057 -0.00001 0.00119 0.00118 2.58502 R15 2.70107 -0.00015 0.00020 -0.00135 -0.00115 2.69992 R16 2.03781 0.00001 0.00001 0.00010 0.00011 2.03792 R17 2.62905 -0.00055 -0.00017 -0.00035 -0.00052 2.62853 R18 2.74471 0.00002 0.00006 -0.00010 -0.00004 2.74467 R19 2.03995 0.00000 -0.00001 0.00007 0.00006 2.04002 R20 2.63696 -0.00060 -0.00010 -0.00107 -0.00117 2.63579 R21 2.63613 0.00064 0.00021 0.00014 0.00035 2.63649 R22 2.04835 0.00002 0.00002 -0.00005 -0.00003 2.04832 R23 2.62856 0.00054 0.00013 0.00020 0.00033 2.62889 R24 2.04833 0.00004 -0.00002 0.00024 0.00022 2.04855 R25 2.58446 -0.00009 0.00003 -0.00005 -0.00002 2.58444 R26 2.74433 -0.00014 -0.00003 -0.00001 -0.00004 2.74429 R27 2.58737 -0.00025 0.00001 -0.00021 -0.00020 2.58717 R28 2.70108 -0.00056 -0.00014 -0.00121 -0.00135 2.69973 R29 2.58393 0.00043 -0.00001 0.00095 0.00094 2.58488 R30 2.56344 0.00049 0.00008 0.00004 0.00012 2.56357 R31 2.04009 -0.00006 -0.00001 -0.00015 -0.00016 2.03993 R32 2.58703 0.00026 0.00003 0.00078 0.00082 2.58784 R33 1.91905 0.00004 0.00005 0.00009 0.00014 1.91918 R34 2.58984 0.00046 0.00011 0.00012 0.00024 2.59008 R35 2.03793 -0.00005 -0.00001 -0.00010 -0.00011 2.03782 R36 2.74510 -0.00042 0.00003 -0.00121 -0.00119 2.74392 R37 2.63647 -0.00002 -0.00006 0.00031 0.00024 2.63671 R38 2.03994 0.00001 -0.00001 0.00010 0.00009 2.04003 R39 2.70116 -0.00067 -0.00015 -0.00144 -0.00159 2.69958 R40 2.62880 0.00008 0.00012 -0.00052 -0.00040 2.62840 R41 2.03792 -0.00004 -0.00001 -0.00008 -0.00009 2.03783 R42 2.04834 0.00003 -0.00002 0.00023 0.00021 2.04854 A1 2.21256 -0.00003 -0.00001 -0.00012 -0.00013 2.21243 A2 2.02501 -0.00001 -0.00007 0.00010 0.00004 2.02505 A3 2.04561 0.00003 0.00008 0.00001 0.00009 2.04570 A4 2.18974 -0.00009 0.00014 -0.00092 -0.00078 2.18896 A5 2.23111 0.00011 -0.00005 0.00073 0.00068 2.23179 A6 1.86233 -0.00002 -0.00009 0.00019 0.00010 1.86243 A7 2.14777 -0.00005 0.00017 -0.00100 -0.00083 2.14694 A8 2.18835 0.00026 -0.00013 0.00206 0.00193 2.19028 A9 1.94706 -0.00020 -0.00004 -0.00105 -0.00110 1.94596 A10 1.93162 0.00001 0.00009 -0.00014 -0.00005 1.93157 A11 2.17587 -0.00003 -0.00004 -0.00008 -0.00013 2.17574 A12 2.17570 0.00002 -0.00004 0.00022 0.00018 2.17588 A13 1.88421 0.00006 0.00005 -0.00002 0.00003 1.88424 A14 2.17078 -0.00002 0.00001 -0.00016 -0.00015 2.17063 A15 2.22819 -0.00005 -0.00006 0.00018 0.00012 2.22832 A16 1.85242 0.00016 0.00005 0.00054 0.00059 1.85301 A17 2.18938 -0.00009 -0.00009 0.00004 -0.00005 2.18933 A18 2.24139 -0.00007 0.00004 -0.00058 -0.00054 2.24085 A19 1.82596 0.00013 0.00003 0.00073 0.00076 1.82672 A20 1.88421 0.00004 0.00005 -0.00005 0.00000 1.88421 A21 2.22801 -0.00002 -0.00009 0.00026 0.00017 2.22818 A22 2.17096 -0.00002 0.00004 -0.00021 -0.00017 2.17079 A23 1.86240 -0.00009 -0.00009 0.00002 -0.00007 1.86233 A24 2.18964 -0.00001 0.00014 -0.00070 -0.00056 2.18908 A25 2.23115 0.00010 -0.00005 0.00067 0.00063 2.23178 A26 1.85268 0.00003 -0.00005 0.00047 0.00042 1.85309 A27 2.24110 0.00001 0.00003 -0.00006 -0.00003 2.24107 A28 2.18941 -0.00005 0.00002 -0.00041 -0.00038 2.18902 A29 1.94667 -0.00013 0.00001 -0.00068 -0.00067 1.94600 A30 2.18990 0.00005 0.00014 -0.00042 -0.00028 2.18962 A31 2.14662 0.00009 -0.00015 0.00111 0.00095 2.14757 A32 2.21241 0.00009 0.00000 0.00029 0.00028 2.21270 A33 2.02510 -0.00007 -0.00007 -0.00013 -0.00020 2.02490 A34 2.04567 -0.00002 0.00007 -0.00016 -0.00008 2.04559 A35 2.21312 -0.00011 -0.00009 -0.00020 -0.00029 2.21283 A36 2.04541 0.00002 -0.00003 0.00022 0.00019 2.04560 A37 2.02466 0.00010 0.00011 -0.00002 0.00010 2.02476 A38 2.18851 0.00015 -0.00014 0.00166 0.00152 2.19002 A39 2.14762 0.00005 0.00018 -0.00057 -0.00039 2.14723 A40 1.94706 -0.00021 -0.00004 -0.00108 -0.00113 1.94593 A41 2.18811 0.00021 0.00007 0.00074 0.00081 2.18891 A42 2.23182 0.00007 0.00001 0.00048 0.00049 2.23232 A43 1.86325 -0.00028 -0.00008 -0.00122 -0.00130 1.86196 A44 1.82589 0.00024 0.00004 0.00093 0.00096 1.82686 A45 1.85244 0.00012 0.00005 0.00050 0.00055 1.85299 A46 2.18939 -0.00008 -0.00009 0.00001 -0.00008 2.18931 A47 2.24136 -0.00004 0.00004 -0.00051 -0.00047 2.24089 A48 1.93030 0.00042 0.00010 0.00138 0.00148 1.93178 A49 2.17646 -0.00023 -0.00005 -0.00079 -0.00084 2.17563 A50 2.17642 -0.00019 -0.00005 -0.00059 -0.00064 2.17578 A51 1.88396 0.00011 0.00003 0.00061 0.00063 1.88460 A52 2.17130 -0.00010 -0.00012 -0.00015 -0.00028 2.17103 A53 2.22792 -0.00001 0.00009 -0.00045 -0.00036 2.22756 A54 1.94670 -0.00015 0.00001 -0.00078 -0.00078 1.94593 A55 2.19003 -0.00004 0.00014 -0.00077 -0.00063 2.18940 A56 2.14645 0.00019 -0.00014 0.00155 0.00141 2.14786 A57 1.85268 0.00000 -0.00005 0.00044 0.00039 1.85307 A58 2.24108 0.00004 0.00003 0.00000 0.00003 2.24111 A59 2.18942 -0.00004 0.00002 -0.00044 -0.00042 2.18900 A60 1.86332 -0.00036 -0.00008 -0.00140 -0.00148 1.86184 A61 2.18803 0.00030 0.00007 0.00098 0.00105 2.18908 A62 2.23183 0.00006 0.00001 0.00043 0.00044 2.23227 A63 1.88394 0.00010 0.00003 0.00064 0.00067 1.88460 A64 2.22795 -0.00002 0.00009 -0.00051 -0.00042 2.22753 A65 2.17130 -0.00009 -0.00012 -0.00013 -0.00025 2.17105 A66 2.21294 0.00003 -0.00007 0.00030 0.00023 2.21317 A67 2.04547 -0.00005 -0.00003 0.00001 -0.00002 2.04545 A68 2.02477 0.00002 0.00010 -0.00031 -0.00021 2.02457 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 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Maximum Force 0.000671 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.002519 0.001800 NO RMS Displacement 0.000759 0.001200 YES Predicted change in Energy=-5.638855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019278 0.000000 0.053775 2 6 0 0.033014 0.000000 1.445146 3 6 0 1.128484 0.000000 -0.792095 4 1 0 -0.959377 0.000000 -0.412207 5 7 0 1.156273 0.000000 2.227366 6 6 0 -1.086133 0.000000 2.333377 7 6 0 1.019108 0.000000 -2.240583 8 7 0 2.435258 0.000000 -0.388150 9 6 0 -0.606514 0.000000 3.617613 10 6 0 0.820837 0.000000 3.554755 11 6 0 2.289692 0.000000 -2.715324 12 6 0 3.156923 0.000000 -1.550238 13 1 0 2.107607 0.000000 1.871929 14 1 0 -2.116344 0.000000 2.014585 15 1 0 0.094995 0.000000 -2.798509 16 6 0 1.722215 0.000000 4.614133 17 6 0 4.548949 0.000000 -1.638193 18 1 0 -1.175682 0.000000 4.533602 19 1 0 2.621781 0.000000 -3.742506 20 6 0 3.114609 0.000000 4.526170 21 6 0 5.450600 0.000000 -0.578798 22 1 0 1.288462 0.000000 5.607487 23 1 0 4.982754 0.000000 -2.631656 24 7 0 3.836591 0.000000 3.364645 25 6 0 3.981310 0.000000 5.691402 26 7 0 5.115142 0.000000 0.748537 27 6 0 6.877876 0.000000 -0.641085 28 6 0 5.143324 0.000000 3.768974 29 6 0 5.252201 0.000000 5.216904 30 6 0 6.238741 0.000000 1.531389 31 6 0 7.357387 0.000000 0.642909 32 1 0 4.163689 0.000000 1.103721 33 1 0 3.649165 0.000000 6.718519 34 1 0 7.447594 0.000000 -1.556669 35 6 0 6.252297 0.000000 2.922212 36 1 0 6.176378 0.000000 5.774850 37 1 0 8.387815 0.000000 0.960888 38 1 0 7.231221 0.000000 3.387891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391439 0.000000 3 C 1.394932 2.491045 0.000000 4 H 1.083930 2.105849 2.122140 0.000000 5 N 2.453010 1.368788 3.019589 3.382798 0.000000 6 C 2.533479 1.428791 3.830549 2.748508 2.244911 7 C 2.502746 3.815361 1.452611 2.693949 4.470054 8 N 2.456066 3.021879 1.367783 3.394720 2.911482 9 C 3.618364 2.264643 4.738750 4.045240 2.245040 10 C 3.591568 2.251914 4.357724 4.348098 1.369116 11 C 3.580878 4.733086 2.246600 3.982561 5.070978 12 C 3.523872 4.327948 2.165489 4.270718 4.274680 13 H 2.768899 2.118037 2.838258 3.824091 1.015565 14 H 2.899250 2.223510 4.290263 2.688474 3.279527 15 H 2.853289 4.244108 2.256944 2.608857 5.136705 16 C 4.867942 3.591083 5.438733 5.696932 2.452946 17 C 4.835357 5.468149 3.523558 5.643111 5.143228 18 H 4.636461 3.316550 5.802778 4.950536 3.279747 19 H 4.602692 5.797710 3.306789 4.890356 6.147120 20 C 5.439062 4.357630 5.677027 6.401947 3.019864 21 C 5.468035 5.783303 4.327375 6.412141 5.129893 22 H 5.696889 4.347554 6.401581 6.425690 3.382704 23 H 5.643371 6.412506 4.270758 6.343096 6.184824 24 N 5.053092 4.260478 4.961082 6.104582 2.911615 25 C 6.890612 5.798253 7.083386 7.852671 4.469942 26 N 5.143008 5.129649 4.273990 6.184425 4.226060 27 C 6.893707 7.155732 5.751374 7.840594 6.400371 28 C 6.329183 5.613862 6.076372 7.397651 4.274708 29 C 7.351285 6.439416 7.287874 8.382756 5.070893 30 C 6.392579 6.206326 5.613671 7.455901 5.129898 31 C 7.361721 7.368177 6.392063 8.383426 6.400337 32 H 4.275340 4.144762 3.578629 5.342644 3.210472 33 H 7.589130 6.394139 7.922320 8.490342 5.136629 34 H 7.600883 7.999181 6.365196 8.484513 7.341638 35 C 6.861375 6.392278 6.328471 7.945225 5.143177 36 H 8.404795 7.515801 8.282874 9.444505 6.147039 37 H 8.417557 8.368823 7.467987 9.447507 7.341605 38 H 7.945341 7.455766 7.397005 9.029210 6.184804 6 7 8 9 10 6 C 0.000000 7 C 5.035191 0.000000 8 N 4.450495 2.331735 0.000000 9 C 1.370875 6.079565 5.029763 0.000000 10 C 2.264575 5.798729 4.260617 1.428735 0.000000 11 C 6.073349 1.356378 2.331722 6.963770 6.439831 12 C 5.752042 2.246514 1.367936 6.392976 5.614112 13 H 3.226904 4.254125 2.283706 3.227052 2.118415 14 H 1.078408 5.285594 5.146864 2.202110 3.316498 15 H 5.266053 1.079476 3.359563 6.454358 6.394593 16 C 3.617826 6.890681 5.052847 2.532988 1.390957 17 C 6.894020 3.580873 2.455666 7.362221 6.392615 18 H 2.202046 7.120862 6.104304 1.078419 2.223563 19 H 7.117933 2.196436 3.359538 8.036992 7.516210 20 C 4.738626 7.083789 4.961054 3.830435 2.490991 21 C 7.156091 4.732826 3.021363 7.368751 6.206526 22 H 4.044564 7.852690 6.104326 2.747823 2.105322 23 H 7.841105 3.982891 3.394562 8.384109 7.456087 24 N 5.029585 6.273499 4.005896 4.450300 3.021739 25 C 6.079088 8.467055 6.273056 5.034753 3.814951 26 N 6.400588 5.070733 2.910986 6.400699 5.129904 27 C 8.501344 6.073183 4.449812 8.611190 7.368364 28 C 6.392736 7.288616 4.961381 5.751830 4.327792 29 C 6.963419 8.575149 6.273101 6.073078 4.732834 30 C 7.368647 6.439902 4.260412 7.156105 5.783398 31 C 8.611081 6.963355 5.028960 8.501329 7.155790 32 H 5.391910 4.590507 2.283233 5.392077 4.145146 33 H 6.453876 9.337168 7.209598 5.265588 4.243682 34 H 9.378537 6.464764 5.146742 9.572975 8.369024 35 C 7.362017 7.351239 5.052552 6.893974 5.468169 36 H 8.036654 9.531243 7.209615 7.117675 5.797468 37 H 9.572848 8.034131 6.103510 9.378493 7.999206 38 H 8.383935 8.382724 6.104076 7.841100 6.412555 11 12 13 14 15 11 C 0.000000 12 C 1.452416 0.000000 13 H 4.590865 3.579426 0.000000 14 H 6.464146 6.365163 4.226359 0.000000 15 H 2.196273 3.306597 5.085627 5.296781 0.000000 16 C 7.351392 6.329127 2.769153 4.635966 7.589144 17 C 2.502889 1.394803 4.275641 7.600586 4.602613 18 H 8.034658 7.468907 4.226641 2.688920 7.441402 19 H 1.079530 2.256638 5.637930 7.456132 2.697365 20 C 7.288328 6.076555 2.838846 5.802666 7.922689 21 C 3.815243 2.490913 4.145077 7.999017 5.797381 22 H 8.382818 7.397578 3.824316 4.949914 8.490296 23 H 2.694361 2.122057 5.343102 8.484382 4.890606 24 N 6.273668 4.961655 2.284203 6.104104 7.209994 25 C 8.575232 7.288413 4.254308 7.120420 9.337132 26 N 4.470067 3.019767 3.210495 7.341476 6.146822 27 C 5.035265 3.830411 5.391725 9.378090 7.117721 28 C 7.084443 5.678010 3.579715 7.468645 8.283566 29 C 8.467390 7.084095 4.591005 8.034320 9.531192 30 C 5.799099 4.358213 4.145145 8.369045 7.516224 31 C 6.079413 4.738544 5.391723 9.572516 8.036523 32 H 4.254053 2.838499 2.194907 6.345746 5.637524 33 H 9.531293 8.283395 5.085846 7.440974 10.159033 34 H 5.286439 4.290676 6.345924 10.208955 7.456734 35 C 6.890867 5.439131 4.275693 8.417716 8.404703 36 H 9.337525 7.923006 5.638057 9.105429 10.511218 37 H 7.120508 5.802412 6.345944 10.556876 9.105160 38 H 7.852893 6.401954 5.343178 9.447906 9.444431 16 17 18 19 20 16 C 0.000000 17 C 6.861633 0.000000 18 H 2.899016 8.417984 0.000000 19 H 8.404917 2.853439 9.105750 0.000000 20 C 1.395169 6.329037 4.290297 8.283350 0.000000 21 C 6.392761 1.391147 8.369244 4.243968 5.614050 22 H 1.083925 7.945480 2.687980 9.444580 2.122276 23 H 7.945600 1.084046 9.448135 2.609249 7.397597 24 N 2.455973 5.053300 5.146779 7.210226 1.367625 25 C 2.502803 7.351542 5.285364 9.531366 1.452218 26 N 5.143422 2.452968 7.341743 5.136762 4.274652 27 C 7.361940 2.533401 9.572731 5.266228 6.392394 28 C 3.523959 5.439736 6.365100 7.923415 2.165418 29 C 3.581080 6.891075 6.464100 9.337566 2.246422 30 C 5.468301 3.591886 7.999184 6.395027 4.327692 31 C 6.893895 3.618114 9.378207 6.454288 5.751599 32 H 4.275955 2.768847 6.346099 5.085606 3.579628 33 H 2.853345 8.405013 5.296510 10.511353 2.256577 34 H 8.417765 2.899791 10.557097 5.297769 7.468313 35 C 4.835726 4.868130 7.600754 7.589408 3.523886 36 H 4.602916 7.589580 7.456104 10.159489 3.306604 37 H 7.601080 4.635958 10.209053 7.441039 6.365370 38 H 5.643830 5.697025 8.484614 8.490554 4.271086 21 22 23 24 25 21 C 0.000000 22 H 7.456106 0.000000 23 H 2.105494 9.029466 0.000000 24 N 4.260959 3.394598 6.104860 0.000000 25 C 6.440048 2.694156 8.383089 2.331253 0.000000 26 N 1.369069 6.184891 3.382784 2.911824 5.071241 27 C 1.428634 8.383686 2.748429 5.029442 6.963511 28 C 4.358617 4.270842 6.402643 1.367858 2.246332 29 C 5.799097 3.982936 7.853184 2.331269 1.356580 30 C 2.252566 6.412475 4.348384 3.021780 4.733043 31 C 2.264599 7.840847 4.044955 4.450152 6.073317 32 H 2.118256 5.343299 3.824121 2.284464 4.591305 33 H 7.516382 2.609083 9.444798 3.359106 1.079486 34 H 2.223560 9.447753 2.689058 6.103989 8.034280 35 C 3.591628 5.643613 5.697121 2.455888 3.581312 36 H 6.394967 4.890780 8.490823 3.359121 2.196653 37 H 3.316303 8.484792 4.949830 5.147008 6.464908 38 H 4.348015 6.343736 6.425772 3.394710 3.983476 26 27 28 29 30 26 N 0.000000 27 C 2.244611 0.000000 28 C 3.020568 4.738912 0.000000 29 C 4.470469 6.079380 1.452018 0.000000 30 C 1.369427 2.264539 2.491330 3.815270 0.000000 31 C 2.244731 1.370610 3.830712 5.035200 1.428554 32 H 1.015588 3.226632 2.839588 4.254778 2.118664 33 H 6.147338 8.036687 3.306407 2.196490 5.797604 34 H 3.279376 1.078366 5.802769 7.120467 3.316237 35 C 2.453158 3.617794 1.395287 2.503159 1.390889 36 H 5.137124 6.454171 2.256267 1.079540 4.243919 37 H 3.279555 2.201416 4.290928 5.286374 2.223509 38 H 3.382895 4.044441 2.122389 2.694774 2.105141 31 32 33 34 35 31 C 0.000000 32 H 3.226771 0.000000 33 H 7.117861 5.638324 0.000000 34 H 2.201427 4.226311 9.105317 0.000000 35 C 2.533070 2.769331 4.603069 4.635635 0.000000 36 H 5.266080 5.086292 2.697650 7.440912 2.853648 37 H 1.078375 4.226540 7.456883 2.687398 2.899522 38 H 2.747880 3.824550 4.891237 4.949292 1.084042 36 37 38 36 H 0.000000 37 H 5.297611 0.000000 38 H 2.609649 2.688504 0.000000 Stoichiometry C20H14N4 Framework group CS[SG(C20H14N4)] Deg. of freedom 73 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.433712 2.417979 0.000000 2 6 0 1.125410 2.891737 0.000000 3 6 0 2.838221 1.082985 0.000000 4 1 0 3.212546 3.171851 0.000000 5 7 0 -0.000264 2.112995 0.000000 6 6 0 0.684693 4.250858 0.000000 7 6 0 4.233483 0.678851 0.000000 8 7 0 2.002748 0.000019 0.000000 9 6 0 -0.686182 4.250686 0.000000 10 6 0 -1.126504 2.891495 0.000000 11 6 0 4.233859 -0.677528 0.000000 12 6 0 2.839045 -1.082504 0.000000 13 1 0 0.000000 1.097430 0.000000 14 1 0 1.343663 5.104509 0.000000 15 1 0 5.079378 1.349469 0.000000 16 6 0 -2.434230 2.417558 0.000000 17 6 0 2.434589 -2.417378 0.000000 18 1 0 -1.345257 5.104272 0.000000 19 1 0 5.080023 -1.347895 0.000000 20 6 0 -2.838806 1.082336 0.000000 21 6 0 1.126753 -2.891566 0.000000 22 1 0 -3.213144 3.171338 0.000000 23 1 0 3.213589 -3.171245 0.000000 24 7 0 -2.003148 -0.000287 0.000000 25 6 0 -4.233573 0.677906 0.000000 26 7 0 0.000571 -2.113064 0.000000 27 6 0 0.685922 -4.250486 0.000000 28 6 0 -2.838966 -1.083081 0.000000 29 6 0 -4.233531 -0.678674 0.000000 30 6 0 -1.125814 -2.891902 0.000000 31 6 0 -0.684688 -4.250642 0.000000 32 1 0 0.000586 -1.097477 0.000000 33 1 0 -5.079655 1.348305 0.000000 34 1 0 1.344426 -5.104446 0.000000 35 6 0 -2.433540 -2.418168 0.000000 36 1 0 -5.079466 -1.349345 0.000000 37 1 0 -1.342973 -5.104781 0.000000 38 1 0 -3.212184 -3.172398 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2687904 0.2648768 0.1334096 Standard basis: 4-31G** (6D, 7F) There are 320 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 430 basis functions, 722 primitive gaussians, 430 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1858.9824095245 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 430 RedAO= T NBF= 320 110 NBsUse= 430 1.00D-06 NBFU= 320 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') 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. SCF Done: E(RHF) = -982.290390559 A.U. after 19 cycles Convg = 0.6759D-08 -V/T = 2.0080 ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+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 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 Disk-based method using ON**2 memory for 57 occupieds at a time. Estimated scratch disk usage= 5644696962 words. Actual scratch disk usage= 5616073602 words. JobTyp=1 Pass 1: I= 25 to 81 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1821893179D+00 E2= -0.4600356634D+00 alpha-beta T2 = 0.8756457116D+00 E2= -0.2410596585D+01 beta-beta T2 = 0.1821893179D+00 E2= -0.4600356634D+00 ANorm= 0.1496671089D+01 E2 = -0.3330667912D+01 EUMP2 = -0.98562105847151D+03 IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=2.90D-03 Max=1.16D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.16D-04 Max=2.29D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-04 Max=1.99D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.55D-04 Max=7.86D-03 LinEq1: Iter= 4 NonCon= 1 RMS=4.43D-05 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.52D-05 Max=8.27D-04 LinEq1: Iter= 6 NonCon= 1 RMS=8.02D-06 Max=6.57D-04 LinEq1: Iter= 7 NonCon= 1 RMS=3.68D-06 Max=1.95D-04 LinEq1: Iter= 8 NonCon= 1 RMS=1.53D-06 Max=5.88D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.26D-07 Max=2.96D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.83D-07 Max=7.59D-06 LinEq1: Iter= 11 NonCon= 1 RMS=7.86D-08 Max=4.08D-06 LinEq1: Iter= 12 NonCon= 1 RMS=2.82D-08 Max=2.02D-06 LinEq1: Iter= 13 NonCon= 1 RMS=1.48D-08 Max=5.68D-07 LinEq1: Iter= 14 NonCon= 1 RMS=3.83D-09 Max=3.14D-07 LinEq1: Iter= 15 NonCon= 1 RMS=1.29D-09 Max=9.88D-08 LinEq1: Iter= 16 NonCon= 1 RMS=5.13D-10 Max=2.86D-08 LinEq1: Iter= 17 NonCon= 1 RMS=2.05D-10 Max=1.23D-08 LinEq1: Iter= 18 NonCon= 1 RMS=9.83D-11 Max=7.49D-09 LinEq1: Iter= 19 NonCon= 1 RMS=3.24D-11 Max=1.04D-09 LinEq1: Iter= 20 NonCon= 0 RMS=1.24D-11 Max=3.83D-10 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201729 0.000000000 0.001134662 2 6 -0.000520981 0.000000000 -0.000983217 3 6 0.000536315 0.000000000 -0.001048917 4 1 -0.000017729 0.000000000 -0.000014627 5 7 0.000421047 0.000000000 0.000663014 6 6 0.000022600 0.000000000 0.000051914 7 6 -0.000520489 0.000000000 0.000643778 8 7 -0.000041615 0.000000000 -0.000034060 9 6 -0.000232740 0.000000000 -0.000037832 10 6 -0.000043477 0.000000000 -0.000743940 11 6 0.000832561 0.000000000 0.000033931 12 6 -0.001080731 0.000000000 -0.000201629 13 1 0.000050260 0.000000000 0.000028235 14 1 0.000000433 0.000000000 0.000065650 15 1 -0.000038967 0.000000000 0.000009458 16 6 0.000608434 0.000000000 0.000362211 17 6 0.000839269 0.000000000 0.000316781 18 1 -0.000006402 0.000000000 -0.000054446 19 1 -0.000002596 0.000000000 0.000009733 20 6 -0.000390524 0.000000000 -0.000194076 21 6 -0.000166947 0.000000000 -0.000486624 22 1 0.000002185 0.000000000 0.000036309 23 1 -0.000031713 0.000000000 0.000031412 24 7 -0.000077770 0.000000000 -0.000333529 25 6 0.000289915 0.000000000 0.000322542 26 7 0.000215232 0.000000000 0.000785109 27 6 0.000042047 0.000000000 -0.000232472 28 6 0.000120911 0.000000000 -0.000750001 29 6 0.000086552 0.000000000 0.000499231 30 6 -0.000825137 0.000000000 -0.000910620 31 6 0.000369671 0.000000000 0.000035976 32 1 0.000006914 0.000000000 0.000036750 33 1 -0.000013323 0.000000000 0.000003236 34 1 0.000019611 0.000000000 -0.000008766 35 6 -0.000170423 0.000000000 0.000954583 36 1 -0.000035118 0.000000000 -0.000002402 37 1 -0.000002961 0.000000000 0.000002005 38 1 -0.000042587 0.000000000 0.000010636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134662 RMS 0.000350498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000633805 RMS 0.000150840 Search for a local minimum. Step number 8 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 DE= -1.19D-06 DEPred=-5.64D-06 R= 2.11D-01 Trust test= 2.11D-01 RLast= 6.85D-03 DXMaxT set to 3.96D-01 Eigenvalues --- 0.01219 0.01226 0.01292 0.01353 0.01354 Eigenvalues --- 0.01414 0.01498 0.01579 0.01617 0.01665 Eigenvalues --- 0.01704 0.01780 0.01841 0.01843 0.01901 Eigenvalues --- 0.01905 0.01913 0.01943 0.01998 0.02005 Eigenvalues --- 0.02060 0.02066 0.02070 0.02114 0.02116 Eigenvalues --- 0.02130 0.02183 0.02226 0.02246 0.02392 Eigenvalues --- 0.02402 0.02409 0.02604 0.02704 0.02902 Eigenvalues --- 0.11915 0.15584 0.15985 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.16039 0.17139 Eigenvalues --- 0.21182 0.22001 0.22719 0.22760 0.22786 Eigenvalues --- 0.22800 0.23174 0.23328 0.23765 0.23838 Eigenvalues --- 0.24384 0.24773 0.24993 0.25000 0.25000 Eigenvalues --- 0.25381 0.29948 0.31588 0.31859 0.32024 Eigenvalues --- 0.33755 0.34660 0.35350 0.35397 0.35743 Eigenvalues --- 0.35951 0.35994 0.35995 0.36007 0.36051 Eigenvalues --- 0.36115 0.36116 0.36129 0.36237 0.36350 Eigenvalues --- 0.36433 0.36666 0.37376 0.38192 0.39891 Eigenvalues --- 0.41429 0.43204 0.43339 0.43882 0.44373 Eigenvalues --- 0.46781 0.47535 0.48551 0.52515 0.55533 Eigenvalues --- 0.56659 0.57054 0.57353 0.58300 0.59459 Eigenvalues --- 0.60904 0.90850 2.759781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.31847838D-06. DIIS coeffs: 0.55876 0.44124 Iteration 1 RMS(Cart)= 0.00028910 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.48D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62944 -0.00063 -0.00039 -0.00036 -0.00075 2.62869 R2 2.63604 0.00050 0.00014 0.00036 0.00050 2.63654 R3 2.04833 0.00002 0.00001 0.00006 0.00007 2.04840 R4 2.58663 0.00060 0.00016 0.00045 0.00061 2.58725 R5 2.70002 0.00001 0.00045 -0.00035 0.00010 2.70013 R6 2.74504 -0.00046 -0.00049 -0.00027 -0.00075 2.74429 R7 2.58473 -0.00020 -0.00019 0.00009 -0.00011 2.58463 R8 2.58725 -0.00034 -0.00025 -0.00001 -0.00026 2.58700 R9 1.91914 0.00004 0.00001 -0.00003 -0.00002 1.91912 R10 2.59058 -0.00012 -0.00030 0.00018 -0.00012 2.59046 R11 2.03790 -0.00002 -0.00003 -0.00004 -0.00007 2.03782 R12 2.56318 0.00056 0.00020 0.00065 0.00085 2.56404 R13 2.03991 0.00003 0.00008 -0.00007 0.00002 2.03993 R14 2.58502 -0.00022 -0.00052 0.00018 -0.00034 2.58468 R15 2.69992 0.00021 0.00051 -0.00026 0.00025 2.70017 R16 2.03792 -0.00004 -0.00005 -0.00005 -0.00010 2.03782 R17 2.62853 0.00046 0.00023 0.00030 0.00053 2.62906 R18 2.74467 -0.00037 0.00002 -0.00056 -0.00054 2.74413 R19 2.04002 -0.00001 -0.00003 -0.00002 -0.00005 2.03997 R20 2.63579 0.00057 0.00052 0.00032 0.00084 2.63663 R21 2.63649 -0.00034 -0.00016 0.00002 -0.00013 2.63636 R22 2.04832 0.00003 0.00001 0.00007 0.00009 2.04841 R23 2.62889 -0.00034 -0.00015 -0.00004 -0.00019 2.62870 R24 2.04855 -0.00004 -0.00010 0.00003 -0.00007 2.04848 R25 2.58444 0.00012 0.00001 0.00030 0.00031 2.58475 R26 2.74429 0.00038 0.00002 0.00028 0.00030 2.74459 R27 2.58717 0.00041 0.00009 0.00016 0.00025 2.58741 R28 2.69973 0.00009 0.00060 -0.00041 0.00019 2.69992 R29 2.58488 0.00003 -0.00042 0.00028 -0.00013 2.58474 R30 2.56357 -0.00015 -0.00005 0.00037 0.00031 2.56388 R31 2.03993 0.00001 0.00007 -0.00008 -0.00001 2.03992 R32 2.58784 -0.00056 -0.00036 -0.00035 -0.00071 2.58713 R33 1.91918 0.00001 -0.00006 0.00001 -0.00005 1.91913 R34 2.59008 0.00010 -0.00010 0.00040 0.00029 2.59037 R35 2.03782 0.00002 0.00005 -0.00006 -0.00001 2.03781 R36 2.74392 0.00046 0.00052 0.00001 0.00053 2.74445 R37 2.63671 -0.00052 -0.00011 -0.00034 -0.00045 2.63626 R38 2.04003 -0.00003 -0.00004 -0.00003 -0.00007 2.03996 R39 2.69958 0.00031 0.00070 -0.00028 0.00042 2.69999 R40 2.62840 0.00053 0.00018 0.00032 0.00050 2.62890 R41 2.03783 0.00000 0.00004 -0.00007 -0.00004 2.03780 R42 2.04854 -0.00003 -0.00009 0.00003 -0.00006 2.04848 A1 2.21243 0.00015 0.00006 0.00034 0.00040 2.21284 A2 2.02505 -0.00007 -0.00002 -0.00017 -0.00018 2.02487 A3 2.04570 -0.00008 -0.00004 -0.00018 -0.00022 2.04548 A4 2.18896 0.00009 0.00034 -0.00019 0.00015 2.18912 A5 2.23179 -0.00003 -0.00030 0.00025 -0.00005 2.23174 A6 1.86243 -0.00007 -0.00004 -0.00006 -0.00011 1.86232 A7 2.14694 0.00012 0.00037 0.00004 0.00041 2.14735 A8 2.19028 -0.00026 -0.00085 0.00018 -0.00067 2.18961 A9 1.94596 0.00015 0.00048 -0.00022 0.00026 1.94622 A10 1.93157 -0.00007 0.00002 -0.00006 -0.00003 1.93154 A11 2.17574 0.00008 0.00006 0.00008 0.00014 2.17587 A12 2.17588 -0.00001 -0.00008 -0.00002 -0.00010 2.17578 A13 1.88424 0.00001 -0.00001 0.00005 0.00003 1.88427 A14 2.17063 0.00006 0.00007 0.00023 0.00030 2.17092 A15 2.22832 -0.00007 -0.00006 -0.00027 -0.00033 2.22799 A16 1.85301 -0.00012 -0.00026 0.00011 -0.00015 1.85286 A17 2.18933 0.00003 0.00002 -0.00015 -0.00012 2.18921 A18 2.24085 0.00009 0.00024 0.00003 0.00027 2.24112 A19 1.82672 -0.00001 -0.00034 0.00018 -0.00015 1.82657 A20 1.88421 0.00005 0.00000 0.00006 0.00007 1.88428 A21 2.22818 -0.00006 -0.00008 -0.00010 -0.00018 2.22800 A22 2.17079 0.00001 0.00007 0.00004 0.00011 2.17090 A23 1.86233 0.00007 0.00003 0.00001 0.00004 1.86237 A24 2.18908 -0.00005 0.00025 -0.00028 -0.00004 2.18904 A25 2.23178 -0.00001 -0.00028 0.00027 -0.00001 2.23177 A26 1.85309 -0.00013 -0.00018 -0.00008 -0.00027 1.85283 A27 2.24107 0.00007 0.00001 0.00015 0.00017 2.24123 A28 2.18902 0.00006 0.00017 -0.00007 0.00010 2.18913 A29 1.94600 0.00012 0.00030 0.00001 0.00031 1.94630 A30 2.18962 -0.00013 0.00012 -0.00037 -0.00025 2.18937 A31 2.14757 0.00002 -0.00042 0.00036 -0.00006 2.14751 A32 2.21270 -0.00008 -0.00013 0.00014 0.00002 2.21271 A33 2.02490 0.00006 0.00009 -0.00005 0.00004 2.02494 A34 2.04559 0.00003 0.00004 -0.00009 -0.00005 2.04553 A35 2.21283 0.00013 0.00013 -0.00005 0.00008 2.21291 A36 2.04560 -0.00008 -0.00009 -0.00012 -0.00021 2.04539 A37 2.02476 -0.00005 -0.00004 0.00017 0.00013 2.02488 A38 2.19002 -0.00008 -0.00067 0.00036 -0.00031 2.18972 A39 2.14723 -0.00008 0.00017 -0.00017 0.00000 2.14723 A40 1.94593 0.00017 0.00050 -0.00019 0.00031 1.94624 A41 2.18891 0.00008 -0.00036 0.00068 0.00032 2.18924 A42 2.23232 -0.00014 -0.00022 -0.00017 -0.00039 2.23193 A43 1.86196 0.00006 0.00057 -0.00051 0.00006 1.86202 A44 1.82686 -0.00021 -0.00043 0.00007 -0.00035 1.82651 A45 1.85299 -0.00005 -0.00024 0.00012 -0.00012 1.85286 A46 2.18931 0.00001 0.00003 -0.00012 -0.00009 2.18922 A47 2.24089 0.00004 0.00021 0.00001 0.00021 2.24110 A48 1.93178 -0.00008 -0.00065 0.00069 0.00003 1.93182 A49 2.17563 0.00008 0.00037 -0.00029 0.00008 2.17571 A50 2.17578 0.00001 0.00028 -0.00040 -0.00012 2.17566 A51 1.88460 -0.00011 -0.00028 0.00012 -0.00016 1.88444 A52 2.17103 0.00007 0.00012 -0.00010 0.00002 2.17104 A53 2.22756 0.00004 0.00016 -0.00002 0.00014 2.22770 A54 1.94593 0.00016 0.00034 0.00006 0.00040 1.94633 A55 2.18940 0.00003 0.00028 -0.00021 0.00007 2.18947 A56 2.14786 -0.00018 -0.00062 0.00015 -0.00047 2.14739 A57 1.85307 -0.00006 -0.00017 -0.00006 -0.00024 1.85284 A58 2.24111 0.00001 -0.00001 0.00012 0.00010 2.24121 A59 2.18900 0.00005 0.00018 -0.00005 0.00013 2.18913 A60 1.86184 0.00021 0.00065 -0.00044 0.00022 1.86206 A61 2.18908 -0.00009 -0.00046 0.00057 0.00010 2.18918 A62 2.23227 -0.00012 -0.00019 -0.00013 -0.00032 2.23195 A63 1.88460 -0.00008 -0.00030 0.00014 -0.00016 1.88445 A64 2.22753 0.00004 0.00018 0.00000 0.00018 2.22771 A65 2.17105 0.00004 0.00011 -0.00014 -0.00003 2.17103 A66 2.21317 -0.00014 -0.00010 -0.00028 -0.00039 2.21278 A67 2.04545 0.00004 0.00001 -0.00002 -0.00001 2.04544 A68 2.02457 0.00010 0.00009 0.00030 0.00039 2.02496 D1 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0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D87 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D88 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D91 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D95 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D99 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.001220 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-2.996118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019237 0.000000 0.053836 2 6 0 0.033094 0.000000 1.444808 3 6 0 1.128240 0.000000 -0.792741 4 1 0 -0.959580 0.000000 -0.411894 5 7 0 1.156570 0.000000 2.227286 6 6 0 -1.086058 0.000000 2.333121 7 6 0 1.018779 0.000000 -2.240823 8 7 0 2.434887 0.000000 -0.388576 9 6 0 -0.606450 0.000000 3.617294 10 6 0 0.821037 0.000000 3.554510 11 6 0 2.289819 0.000000 -2.715636 12 6 0 3.156488 0.000000 -1.550490 13 1 0 2.107964 0.000000 1.872043 14 1 0 -2.116341 0.000000 2.014688 15 1 0 0.094546 0.000000 -2.798566 16 6 0 1.722530 0.000000 4.614156 17 6 0 4.548983 0.000000 -1.638085 18 1 0 -1.175745 0.000000 4.533140 19 1 0 2.622140 0.000000 -3.742718 20 6 0 3.114861 0.000000 4.526306 21 6 0 5.450361 0.000000 -0.578588 22 1 0 1.288735 0.000000 5.607541 23 1 0 4.982841 0.000000 -2.631483 24 7 0 3.836664 0.000000 3.364473 25 6 0 3.981565 0.000000 5.691732 26 7 0 5.115039 0.000000 0.748915 27 6 0 6.877726 0.000000 -0.641149 28 6 0 5.143283 0.000000 3.768940 29 6 0 5.252588 0.000000 5.217119 30 6 0 6.238398 0.000000 1.531449 31 6 0 7.357330 0.000000 0.642976 32 1 0 4.163686 0.000000 1.104285 33 1 0 3.649249 0.000000 6.718789 34 1 0 7.447284 0.000000 -1.556826 35 6 0 6.252229 0.000000 2.922533 36 1 0 6.176816 0.000000 5.774907 37 1 0 8.387691 0.000000 0.961107 38 1 0 7.231030 0.000000 3.388390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391041 0.000000 3 C 1.395199 2.491178 0.000000 4 H 1.083968 2.105409 2.122272 0.000000 5 N 2.453041 1.369113 3.020159 3.382804 0.000000 6 C 2.533143 1.428846 3.830682 2.747927 2.245124 7 C 2.502907 3.815161 1.452213 2.694232 4.470233 8 N 2.455828 3.021573 1.367726 3.394547 2.911498 9 C 3.617971 2.264665 4.738940 4.044633 2.245075 10 C 3.591323 2.252043 4.358092 4.347754 1.368981 11 C 3.581274 4.733086 2.246507 3.983192 5.071166 12 C 3.523664 4.327517 2.165173 4.270646 4.274489 13 H 2.769235 2.118400 2.839178 3.824421 1.015553 14 H 2.899246 2.223698 4.290566 2.688196 3.279809 15 H 2.853396 4.243819 2.256515 2.609096 5.136836 16 C 4.868031 3.591512 5.439459 5.696920 2.453052 17 C 4.835411 5.467859 3.523647 5.643386 5.142913 18 H 4.635962 3.316487 5.802875 4.949757 3.279735 19 H 4.603143 5.797723 3.306675 4.891125 6.147263 20 C 5.439290 4.358086 5.677932 6.402100 3.019999 21 C 5.467822 5.782812 4.327423 6.412108 5.129285 22 H 5.696952 4.347985 6.402294 6.425614 3.382838 23 H 5.643431 6.412188 4.270705 6.343417 6.184495 24 N 5.053026 4.260547 4.961652 6.104499 2.911374 25 C 6.891003 5.798861 7.084480 7.852972 4.470233 26 N 5.142989 5.129369 4.274490 6.184535 4.225524 27 C 6.893611 7.155431 5.751483 7.840658 6.399963 28 C 6.329126 5.613877 6.076964 7.397588 4.274409 29 C 7.351697 6.439988 7.288941 8.383127 5.071140 30 C 6.392285 6.205909 5.613873 7.455701 5.129246 31 C 7.361705 7.367997 6.392405 8.383540 6.399958 32 H 4.275500 4.144604 3.579474 5.342907 3.209965 33 H 7.589373 6.394642 7.923292 8.490462 5.136832 34 H 7.600666 7.998751 6.365072 8.484470 7.341156 35 C 6.861459 6.392285 6.329180 7.945351 5.142870 36 H 8.405143 7.516321 8.283847 9.444822 6.147234 37 H 8.417492 8.368588 7.468307 9.447572 7.341139 38 H 7.945390 7.455723 7.397696 9.029300 6.184434 6 7 8 9 10 6 C 0.000000 7 C 5.035007 0.000000 8 N 4.450245 2.331562 0.000000 9 C 1.370812 6.079383 5.029584 0.000000 10 C 2.264687 5.798706 4.260567 1.428867 0.000000 11 C 6.073425 1.356831 2.331578 6.963790 6.439880 12 C 5.751663 2.246410 1.367755 6.392628 5.613854 13 H 3.227131 4.254643 2.284136 3.227064 2.118225 14 H 1.078370 5.285674 5.146780 2.201844 3.316511 15 H 5.265742 1.079484 3.359352 6.454041 6.394480 16 C 3.618189 6.891009 5.053195 2.533354 1.391236 17 C 6.893777 3.581289 2.455744 7.361894 6.392232 18 H 2.201847 7.120570 6.104092 1.078365 2.223703 19 H 7.118044 2.196919 3.359365 8.037012 7.516217 20 C 4.738964 7.084320 4.961696 3.830725 2.491187 21 C 7.155615 4.733069 3.021455 7.368201 6.205896 22 H 4.044931 7.853005 6.104677 2.748237 2.105630 23 H 7.840844 3.983265 3.394511 8.383757 7.455677 24 N 5.029601 6.273741 4.006290 4.450301 3.021609 25 C 6.079562 8.467794 6.273943 5.035194 3.815318 26 N 6.400259 5.071280 2.911546 6.400236 5.129309 27 C 8.501066 6.073402 4.450013 8.610877 7.367973 28 C 6.392672 7.288949 4.961889 5.751732 4.327561 29 C 6.963898 8.575898 6.274014 6.073530 4.733171 30 C 7.368198 6.440067 4.260657 7.155605 5.782783 31 C 8.610888 6.963729 5.029369 8.501080 7.155429 32 H 5.391646 4.591316 2.284158 5.391605 4.144503 33 H 6.454240 9.337773 7.210361 5.265951 4.243989 34 H 9.378146 6.464791 5.146741 9.572572 8.368566 35 C 7.361920 7.351819 5.053271 6.893777 5.467837 36 H 8.037116 9.531908 7.210448 7.118145 5.797804 37 H 9.572583 8.034502 6.103895 9.378161 7.998750 38 H 8.383767 8.383323 6.104791 7.840822 6.412145 11 12 13 14 15 11 C 0.000000 12 C 1.452130 0.000000 13 H 4.591282 3.579544 0.000000 14 H 6.464535 6.365000 4.226713 0.000000 15 H 2.196839 3.306537 5.086103 5.296738 0.000000 16 C 7.351712 6.329226 2.769069 4.636180 7.589386 17 C 2.502985 1.395247 4.275462 7.600611 4.603121 18 H 8.034606 7.468521 4.226604 2.688368 7.440938 19 H 1.079507 2.256411 5.638255 7.456602 2.698176 20 C 7.288787 6.076938 2.838829 5.802904 7.923134 21 C 3.815233 2.491274 4.144540 7.998754 5.797677 22 H 8.383164 7.397696 3.824275 4.950064 8.490508 23 H 2.694337 2.122289 5.342908 8.484414 4.891150 24 N 6.273792 4.961805 2.283802 6.104112 7.210167 25 C 8.575888 7.289070 4.254457 7.120752 9.337777 26 N 4.470457 3.020461 3.209971 7.341323 6.147355 27 C 5.035115 3.830732 5.391359 9.377990 7.118004 28 C 7.084630 5.678352 3.579298 7.468569 8.283832 29 C 8.467975 7.084784 4.591099 8.034717 9.531873 30 C 5.799053 4.358500 4.144453 8.368703 7.516379 31 C 6.079469 4.739026 5.391331 9.572463 8.036930 32 H 4.254782 2.839415 2.194412 6.345673 5.638275 33 H 9.531863 8.283947 5.085912 7.441142 10.159525 34 H 5.286046 4.290800 6.345509 10.208753 7.456854 35 C 6.891273 5.439811 4.275331 8.417669 8.405239 36 H 9.337991 7.923624 5.638076 9.105806 10.511824 37 H 7.120568 5.802896 6.345453 10.556738 9.105570 38 H 7.853324 6.402689 5.342763 9.447772 9.444990 16 17 18 19 20 16 C 0.000000 17 C 6.861440 0.000000 18 H 2.899407 8.417632 0.000000 19 H 8.405156 2.853455 9.105699 0.000000 20 C 1.395100 6.329014 4.290611 8.283690 0.000000 21 C 6.392286 1.391049 8.368694 4.243885 5.613778 22 H 1.083970 7.945333 2.688493 9.444856 2.122217 23 H 7.945371 1.084008 9.447752 2.609168 7.397519 24 N 2.455865 5.053018 5.146846 7.210218 1.367792 25 C 2.502880 7.351748 5.285847 9.531888 1.452376 26 N 5.142879 2.453200 7.341275 5.137053 4.274270 27 C 7.361676 2.533165 9.572442 5.265904 6.392318 28 C 3.523626 5.439587 6.365069 7.923457 2.165201 29 C 3.581184 6.891218 6.464618 9.337984 2.246575 30 C 5.467737 3.591668 7.998729 6.394855 4.327314 31 C 6.893566 3.618018 9.377993 6.454172 5.751417 32 H 4.275329 2.769305 6.345594 5.086237 3.579142 33 H 2.853371 8.405169 5.296945 10.511807 2.256668 34 H 8.417472 2.899440 10.556719 5.297183 7.468225 35 C 4.835263 4.868294 7.600582 7.589672 3.523516 36 H 4.603044 7.589618 7.456684 10.159769 3.306747 37 H 7.600602 4.635891 10.208758 7.440938 6.365012 38 H 5.643233 5.697266 8.484357 8.490853 4.270562 21 22 23 24 25 21 C 0.000000 22 H 7.455691 0.000000 23 H 2.105458 9.029282 0.000000 24 N 4.260487 3.394598 6.104524 0.000000 25 C 6.440053 2.694146 8.383226 2.331766 0.000000 26 N 1.369199 6.184403 3.382983 2.911251 5.071115 27 C 1.428735 8.383492 2.748094 5.029221 6.963701 28 C 4.358359 4.270596 6.402433 1.367788 2.246491 29 C 5.799080 3.983034 7.853236 2.331767 1.356745 30 C 2.252390 6.411996 4.348153 3.021308 4.732996 31 C 2.264674 7.840584 4.044784 4.449904 6.073363 32 H 2.118395 5.342720 3.824523 2.283724 4.591061 33 H 7.516363 2.609003 9.444896 3.359547 1.079481 34 H 2.223657 9.447533 2.688562 6.103750 8.034476 35 C 3.591774 5.643186 5.697231 2.455660 3.581115 36 H 6.394891 4.890946 8.490758 3.359539 2.196826 37 H 3.316409 8.484370 4.949718 5.146651 6.464733 38 H 4.348298 6.343146 6.425981 3.394450 3.983015 26 27 28 29 30 26 N 0.000000 27 C 2.244848 0.000000 28 C 3.020156 4.738900 0.000000 29 C 4.470320 6.079504 1.452298 0.000000 30 C 1.369049 2.264712 2.491112 3.815230 0.000000 31 C 2.244793 1.370765 3.830621 5.035149 1.428774 32 H 1.015559 3.226849 2.839013 4.254540 2.118231 33 H 6.147189 8.036899 3.306621 2.196750 5.797601 34 H 3.279605 1.078361 5.802776 7.120605 3.316452 35 C 2.453123 3.618159 1.395051 2.502880 1.391152 36 H 5.136922 6.454227 2.256567 1.079502 4.243904 37 H 3.279524 2.201640 4.290701 5.286068 2.223680 38 H 3.382935 4.044998 2.122147 2.694157 2.105599 31 32 33 34 35 31 C 0.000000 32 H 3.226790 0.000000 33 H 7.117961 5.638022 0.000000 34 H 2.201640 4.226527 9.105541 0.000000 35 C 2.533304 2.769122 4.602941 4.636034 0.000000 36 H 5.265960 5.086001 2.698056 7.440995 2.853371 37 H 1.078356 4.226432 7.456791 2.687816 2.899550 38 H 2.748318 3.824361 4.890880 4.949942 1.084009 36 37 38 36 H 0.000000 37 H 5.297230 0.000000 38 H 2.608990 2.688786 0.000000 Stoichiometry C20H14N4 Framework group CS[SG(C20H14N4)] Deg. of freedom 73 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417700 -2.433967 0.000000 2 6 0 2.891391 -1.126063 0.000000 3 6 0 1.082592 -2.839018 0.000000 4 1 0 3.171701 -3.212728 0.000000 5 7 0 2.112697 0.000039 0.000000 6 6 0 4.250609 -0.685465 0.000000 7 6 0 0.678480 -4.233872 0.000000 8 7 0 -0.000059 -2.003230 0.000000 9 6 0 4.250620 0.685347 0.000000 10 6 0 2.891391 1.125980 0.000000 11 6 0 -0.678351 -4.233964 0.000000 12 6 0 -1.082581 -2.839231 0.000000 13 1 0 1.097144 0.000123 0.000000 14 1 0 5.104359 -1.344245 0.000000 15 1 0 1.349154 -5.079733 0.000000 16 6 0 2.417626 2.434065 0.000000 17 6 0 -2.417711 -2.434085 0.000000 18 1 0 5.104369 1.344123 0.000000 19 1 0 -1.349022 -5.079857 0.000000 20 6 0 1.082560 2.838914 0.000000 21 6 0 -2.891421 -1.126180 0.000000 22 1 0 3.171568 3.212886 0.000000 23 1 0 -3.171716 -3.212897 0.000000 24 7 0 -0.000122 2.003060 0.000000 25 6 0 0.678395 4.233922 0.000000 26 7 0 -2.112827 0.000096 0.000000 27 6 0 -4.250457 -0.685381 0.000000 28 6 0 -1.082641 2.839121 0.000000 29 6 0 -0.678350 4.234011 0.000000 30 6 0 -2.891391 1.126210 0.000000 31 6 0 -4.250460 0.685384 0.000000 32 1 0 -1.097268 0.000146 0.000000 33 1 0 1.349053 5.079792 0.000000 34 1 0 -5.104393 -1.343906 0.000000 35 6 0 -2.417637 2.434209 0.000000 36 1 0 -1.349003 5.079913 0.000000 37 1 0 -5.104389 1.343909 0.000000 38 1 0 -3.171579 3.213084 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2687525 0.2649038 0.1334071 Standard basis: 4-31G** (6D, 7F) There are 320 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 430 basis functions, 722 primitive gaussians, 430 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1858.9575977697 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 430 RedAO= T NBF= 320 110 NBsUse= 430 1.00D-06 NBFU= 320 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') 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. SCF Done: E(RHF) = -982.290358003 A.U. after 19 cycles Convg = 0.3285D-08 -V/T = 2.0080 ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+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 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 Disk-based method using ON**2 memory for 57 occupieds at a time. Estimated scratch disk usage= 5644696962 words. Actual scratch disk usage= 5616073602 words. JobTyp=1 Pass 1: I= 25 to 81 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1821963249D+00 E2= -0.4600384854D+00 alpha-beta T2 = 0.8756902148D+00 E2= -0.2410625773D+01 beta-beta T2 = 0.1821963249D+00 E2= -0.4600384854D+00 ANorm= 0.1496690638D+01 E2 = -0.3330702743D+01 EUMP2 = -0.98562106074594D+03 IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=2.90D-03 Max=1.16D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.16D-04 Max=2.29D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-04 Max=1.99D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.55D-04 Max=7.87D-03 LinEq1: Iter= 4 NonCon= 1 RMS=4.34D-05 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.35D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.64D-06 Max=3.52D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.84D-06 Max=1.94D-04 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-06 Max=7.67D-05 LinEq1: Iter= 9 NonCon= 1 RMS=5.98D-07 Max=2.77D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.72D-07 Max=6.74D-06 LinEq1: Iter= 11 NonCon= 1 RMS=6.95D-08 Max=2.23D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.86D-08 Max=1.20D-06 LinEq1: Iter= 13 NonCon= 1 RMS=1.12D-08 Max=7.82D-07 LinEq1: Iter= 14 NonCon= 1 RMS=2.48D-09 Max=1.83D-07 LinEq1: Iter= 15 NonCon= 1 RMS=5.37D-10 Max=2.44D-08 LinEq1: Iter= 16 NonCon= 1 RMS=2.54D-10 Max=1.49D-08 LinEq1: Iter= 17 NonCon= 1 RMS=8.19D-11 Max=6.82D-09 LinEq1: Iter= 18 NonCon= 1 RMS=4.38D-11 Max=3.81D-09 LinEq1: Iter= 19 NonCon= 1 RMS=1.62D-11 Max=1.56D-09 LinEq1: Iter= 20 NonCon= 0 RMS=9.38D-12 Max=7.08D-10 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100617 0.000000000 -0.000316335 2 6 0.000184306 0.000000000 0.000264933 3 6 -0.000059442 0.000000000 0.000201777 4 1 -0.000004161 0.000000000 -0.000009168 5 7 -0.000072664 0.000000000 -0.000309591 6 6 -0.000022527 0.000000000 0.000067372 7 6 0.000116310 0.000000000 -0.000228516 8 7 0.000047063 0.000000000 0.000136540 9 6 0.000020550 0.000000000 -0.000046313 10 6 0.000086370 0.000000000 0.000430324 11 6 -0.000242533 0.000000000 -0.000123338 12 6 0.000262421 0.000000000 0.000206205 13 1 0.000023890 0.000000000 -0.000029128 14 1 -0.000003076 0.000000000 0.000018189 15 1 -0.000006203 0.000000000 -0.000007860 16 6 -0.000336851 0.000000000 -0.000273198 17 6 -0.000311170 0.000000000 -0.000209437 18 1 -0.000024911 0.000000000 -0.000007456 19 1 -0.000016626 0.000000000 0.000003915 20 6 0.000433604 0.000000000 0.000149910 21 6 0.000007937 0.000000000 0.000464718 22 1 0.000000340 0.000000000 0.000004056 23 1 -0.000003134 0.000000000 0.000017456 24 7 -0.000023669 0.000000000 0.000026534 25 6 -0.000218970 0.000000000 -0.000097509 26 7 -0.000247693 0.000000000 -0.000265148 27 6 0.000149486 0.000000000 -0.000045067 28 6 -0.000267099 0.000000000 0.000335608 29 6 0.000114510 0.000000000 -0.000192085 30 6 0.000124395 0.000000000 0.000208579 31 6 0.000066822 0.000000000 -0.000014616 32 1 -0.000026924 0.000000000 -0.000006637 33 1 -0.000008587 0.000000000 0.000015409 34 1 0.000008853 0.000000000 -0.000003687 35 6 0.000146423 0.000000000 -0.000350268 36 1 -0.000003620 0.000000000 0.000006609 37 1 0.000020063 0.000000000 -0.000005747 38 1 -0.000014102 0.000000000 -0.000017032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464718 RMS 0.000140464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000258571 RMS 0.000062969 Search for a local minimum. Step number 9 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 DE= -2.27D-06 DEPred=-3.00D-06 R= 7.59D-01 SS= 1.41D+00 RLast= 3.08D-03 DXNew= 6.6541D-01 9.2304D-03 Trust test= 7.59D-01 RLast= 3.08D-03 DXMaxT set to 3.96D-01 Eigenvalues --- 0.01219 0.01226 0.01293 0.01353 0.01354 Eigenvalues --- 0.01414 0.01498 0.01579 0.01617 0.01665 Eigenvalues --- 0.01704 0.01780 0.01841 0.01843 0.01901 Eigenvalues --- 0.01905 0.01913 0.01943 0.01998 0.02005 Eigenvalues --- 0.02060 0.02066 0.02071 0.02114 0.02116 Eigenvalues --- 0.02130 0.02183 0.02226 0.02246 0.02392 Eigenvalues --- 0.02402 0.02409 0.02604 0.02704 0.02902 Eigenvalues --- 0.13588 0.14907 0.15953 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16013 0.16024 0.16036 0.18538 Eigenvalues --- 0.19095 0.22001 0.22760 0.22786 0.22801 Eigenvalues --- 0.22815 0.23138 0.23658 0.23777 0.23854 Eigenvalues --- 0.24765 0.24899 0.25000 0.25000 0.25205 Eigenvalues --- 0.27344 0.30298 0.31803 0.31860 0.32025 Eigenvalues --- 0.34570 0.35170 0.35391 0.35397 0.35906 Eigenvalues --- 0.35994 0.35995 0.36007 0.36027 0.36115 Eigenvalues --- 0.36116 0.36126 0.36237 0.36292 0.36430 Eigenvalues --- 0.36524 0.36595 0.37377 0.39227 0.39771 Eigenvalues --- 0.41422 0.43209 0.43330 0.44055 0.44562 Eigenvalues --- 0.46818 0.47345 0.49143 0.52766 0.55543 Eigenvalues --- 0.56511 0.57159 0.57361 0.58448 0.59673 Eigenvalues --- 0.60912 1.28118 2.746981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-8.94381867D-07. DIIS coeffs: 0.57236 0.23555 0.19209 Iteration 1 RMS(Cart)= 0.00016932 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.73D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62869 0.00019 0.00015 -0.00003 0.00012 2.62881 R2 2.63654 -0.00018 -0.00015 0.00010 -0.00006 2.63649 R3 2.04840 0.00001 -0.00003 0.00006 0.00004 2.04844 R4 2.58725 -0.00015 -0.00019 0.00016 -0.00003 2.58722 R5 2.70013 0.00006 0.00015 -0.00002 0.00014 2.70026 R6 2.74429 0.00016 0.00011 -0.00004 0.00007 2.74436 R7 2.58463 0.00003 -0.00004 0.00009 0.00005 2.58468 R8 2.58700 0.00024 0.00000 0.00026 0.00026 2.58726 R9 1.91912 0.00003 0.00001 0.00001 0.00002 1.91914 R10 2.59046 -0.00006 -0.00008 -0.00005 -0.00013 2.59033 R11 2.03782 0.00000 0.00002 -0.00005 -0.00003 2.03779 R12 2.56404 -0.00019 -0.00028 0.00035 0.00007 2.56411 R13 2.03993 0.00001 0.00003 -0.00001 0.00002 2.03995 R14 2.58468 0.00001 -0.00008 -0.00003 -0.00011 2.58457 R15 2.70017 -0.00002 0.00011 -0.00004 0.00008 2.70024 R16 2.03782 0.00001 0.00002 -0.00005 -0.00003 2.03779 R17 2.62906 -0.00026 -0.00013 -0.00018 -0.00030 2.62875 R18 2.74413 0.00021 0.00024 0.00001 0.00025 2.74438 R19 2.03997 -0.00001 0.00001 -0.00004 -0.00003 2.03994 R20 2.63663 -0.00022 -0.00013 0.00000 -0.00013 2.63650 R21 2.63636 0.00017 -0.00001 0.00017 0.00016 2.63652 R22 2.04841 0.00000 -0.00003 0.00006 0.00003 2.04844 R23 2.62870 0.00016 0.00002 0.00013 0.00015 2.62885 R24 2.04848 -0.00002 -0.00001 -0.00004 -0.00005 2.04842 R25 2.58475 -0.00010 -0.00013 0.00004 -0.00009 2.58466 R26 2.74459 -0.00018 -0.00012 -0.00016 -0.00029 2.74431 R27 2.58741 -0.00021 -0.00007 -0.00021 -0.00027 2.58714 R28 2.69992 0.00015 0.00018 0.00017 0.00035 2.70026 R29 2.58474 -0.00009 -0.00012 -0.00006 -0.00018 2.58456 R30 2.56388 0.00010 -0.00016 0.00042 0.00026 2.56414 R31 2.03992 0.00002 0.00003 -0.00001 0.00003 2.03995 R32 2.58713 0.00019 0.00015 -0.00009 0.00006 2.58719 R33 1.91913 0.00002 0.00000 0.00000 0.00000 1.91913 R34 2.59037 -0.00004 -0.00017 0.00023 0.00006 2.59043 R35 2.03781 0.00001 0.00003 -0.00002 0.00001 2.03781 R36 2.74445 -0.00014 0.00000 -0.00012 -0.00012 2.74433 R37 2.63626 0.00022 0.00014 0.00015 0.00030 2.63656 R38 2.03996 0.00000 0.00001 -0.00004 -0.00002 2.03994 R39 2.69999 0.00006 0.00013 0.00013 0.00026 2.70025 R40 2.62890 -0.00019 -0.00014 0.00007 -0.00007 2.62883 R41 2.03780 0.00002 0.00003 -0.00001 0.00002 2.03781 R42 2.04848 -0.00002 -0.00001 -0.00004 -0.00006 2.04842 A1 2.21284 -0.00006 -0.00015 0.00014 -0.00001 2.21282 A2 2.02487 0.00003 0.00007 -0.00003 0.00004 2.02491 A3 2.04548 0.00002 0.00008 -0.00010 -0.00003 2.04545 A4 2.18912 -0.00003 0.00008 -0.00007 0.00001 2.18913 A5 2.23174 0.00000 -0.00011 0.00008 -0.00003 2.23171 A6 1.86232 0.00003 0.00003 -0.00001 0.00002 1.86234 A7 2.14735 -0.00004 -0.00002 0.00002 0.00001 2.14736 A8 2.18961 -0.00003 -0.00008 -0.00021 -0.00029 2.18932 A9 1.94622 0.00008 0.00010 0.00018 0.00028 1.94651 A10 1.93154 -0.00003 0.00003 -0.00008 -0.00006 1.93148 A11 2.17587 0.00000 -0.00003 0.00002 -0.00001 2.17586 A12 2.17578 0.00003 0.00001 0.00006 0.00007 2.17584 A13 1.88427 0.00002 -0.00002 0.00005 0.00004 1.88431 A14 2.17092 0.00001 -0.00010 0.00024 0.00014 2.17107 A15 2.22799 -0.00003 0.00012 -0.00030 -0.00018 2.22781 A16 1.85286 -0.00002 -0.00005 -0.00007 -0.00012 1.85274 A17 2.18921 0.00001 0.00006 -0.00006 0.00000 2.18921 A18 2.24112 0.00000 -0.00001 0.00013 0.00012 2.24124 A19 1.82657 -0.00011 -0.00008 -0.00020 -0.00028 1.82629 A20 1.88428 0.00001 -0.00003 0.00006 0.00003 1.88431 A21 2.22800 -0.00003 0.00004 -0.00020 -0.00015 2.22785 A22 2.17090 0.00002 -0.00002 0.00014 0.00012 2.17103 A23 1.86237 -0.00003 0.00000 -0.00002 -0.00003 1.86234 A24 2.18904 0.00004 0.00012 -0.00004 0.00009 2.18913 A25 2.23177 -0.00001 -0.00012 0.00006 -0.00006 2.23171 A26 1.85283 0.00000 0.00003 -0.00016 -0.00012 1.85270 A27 2.24123 -0.00001 -0.00006 0.00008 0.00002 2.24125 A28 2.18913 0.00002 0.00003 0.00008 0.00011 2.18923 A29 1.94630 0.00006 0.00000 0.00025 0.00025 1.94655 A30 2.18937 0.00001 0.00016 -0.00016 0.00000 2.18937 A31 2.14751 -0.00007 -0.00016 -0.00009 -0.00024 2.14727 A32 2.21271 0.00004 -0.00006 0.00019 0.00013 2.21284 A33 2.02494 -0.00002 0.00002 -0.00006 -0.00004 2.02490 A34 2.04553 -0.00002 0.00004 -0.00013 -0.00009 2.04545 A35 2.21291 -0.00006 0.00002 -0.00015 -0.00013 2.21278 A36 2.04539 0.00003 0.00005 -0.00003 0.00002 2.04541 A37 2.02488 0.00003 -0.00007 0.00018 0.00011 2.02500 A38 2.18972 -0.00011 -0.00016 -0.00025 -0.00041 2.18931 A39 2.14723 0.00004 0.00008 0.00007 0.00015 2.14738 A40 1.94624 0.00007 0.00008 0.00018 0.00026 1.94650 A41 2.18924 -0.00007 -0.00029 0.00022 -0.00007 2.18916 A42 2.23193 -0.00005 0.00007 -0.00029 -0.00022 2.23171 A43 1.86202 0.00012 0.00022 0.00007 0.00029 1.86231 A44 1.82651 -0.00003 -0.00004 -0.00018 -0.00021 1.82630 A45 1.85286 -0.00004 -0.00005 -0.00008 -0.00013 1.85274 A46 2.18922 0.00002 0.00005 -0.00006 -0.00001 2.18921 A47 2.24110 0.00003 0.00000 0.00014 0.00014 2.24124 A48 1.93182 -0.00010 -0.00030 0.00006 -0.00024 1.93158 A49 2.17571 0.00004 0.00013 -0.00004 0.00009 2.17579 A50 2.17566 0.00007 0.00017 -0.00002 0.00015 2.17581 A51 1.88444 -0.00003 -0.00005 -0.00009 -0.00015 1.88429 A52 2.17104 0.00002 0.00005 0.00002 0.00007 2.17111 A53 2.22770 0.00001 0.00001 0.00007 0.00008 2.22778 A54 1.94633 0.00004 -0.00002 0.00024 0.00021 1.94654 A55 2.18947 -0.00005 0.00009 -0.00020 -0.00011 2.18935 A56 2.14739 0.00001 -0.00007 -0.00003 -0.00010 2.14729 A57 1.85284 -0.00004 0.00003 -0.00016 -0.00014 1.85270 A58 2.24121 0.00001 -0.00005 0.00009 0.00004 2.24126 A59 2.18913 0.00003 0.00002 0.00007 0.00010 2.18923 A60 1.86206 0.00006 0.00019 0.00006 0.00025 1.86230 A61 2.18918 0.00000 -0.00025 0.00024 0.00000 2.18918 A62 2.23195 -0.00006 0.00005 -0.00030 -0.00025 2.23170 A63 1.88445 -0.00005 -0.00006 -0.00009 -0.00015 1.88429 A64 2.22771 0.00001 0.00000 0.00007 0.00007 2.22778 A65 2.17103 0.00003 0.00006 0.00002 0.00008 2.17111 A66 2.21278 0.00005 0.00012 -0.00010 0.00002 2.21280 A67 2.04544 -0.00002 0.00001 -0.00005 -0.00004 2.04540 A68 2.02496 -0.00003 -0.00013 0.00015 0.00002 2.02498 D1 0.00000 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0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D87 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D88 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D91 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D95 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D99 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-5.339823D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.391 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.3952 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.084 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3691 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.4288 -DE/DX = 0.0001 ! ! R6 R(3,7) 1.4522 -DE/DX = 0.0002 ! ! R7 R(3,8) 1.3677 -DE/DX = 0.0 ! ! R8 R(5,10) 1.369 -DE/DX = 0.0002 ! ! R9 R(5,13) 1.0156 -DE/DX = 0.0 ! ! R10 R(6,9) 1.3708 -DE/DX = -0.0001 ! ! R11 R(6,14) 1.0784 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3568 -DE/DX = -0.0002 ! ! R13 R(7,15) 1.0795 -DE/DX = 0.0 ! ! R14 R(8,12) 1.3678 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4289 -DE/DX = 0.0 ! ! R16 R(9,18) 1.0784 -DE/DX = 0.0 ! ! R17 R(10,16) 1.3912 -DE/DX = -0.0003 ! ! R18 R(11,12) 1.4521 -DE/DX = 0.0002 ! ! R19 R(11,19) 1.0795 -DE/DX = 0.0 ! ! R20 R(12,17) 1.3952 -DE/DX = -0.0002 ! ! R21 R(16,20) 1.3951 -DE/DX = 0.0002 ! ! R22 R(16,22) 1.084 -DE/DX = 0.0 ! ! R23 R(17,21) 1.391 -DE/DX = 0.0002 ! ! R24 R(17,23) 1.084 -DE/DX = 0.0 ! ! R25 R(20,24) 1.3678 -DE/DX = -0.0001 ! ! R26 R(20,25) 1.4524 -DE/DX = -0.0002 ! ! R27 R(21,26) 1.3692 -DE/DX = -0.0002 ! ! R28 R(21,27) 1.4287 -DE/DX = 0.0002 ! ! R29 R(24,28) 1.3678 -DE/DX = -0.0001 ! ! R30 R(25,29) 1.3567 -DE/DX = 0.0001 ! ! R31 R(25,33) 1.0795 -DE/DX = 0.0 ! ! R32 R(26,30) 1.369 -DE/DX = 0.0002 ! ! R33 R(26,32) 1.0156 -DE/DX = 0.0 ! ! R34 R(27,31) 1.3708 -DE/DX = 0.0 ! ! R35 R(27,34) 1.0784 -DE/DX = 0.0 ! ! R36 R(28,29) 1.4523 -DE/DX = -0.0001 ! ! R37 R(28,35) 1.3951 -DE/DX = 0.0002 ! ! R38 R(29,36) 1.0795 -DE/DX = 0.0 ! ! R39 R(30,31) 1.4288 -DE/DX = 0.0001 ! ! R40 R(30,35) 1.3912 -DE/DX = -0.0002 ! ! R41 R(31,37) 1.0784 -DE/DX = 0.0 ! ! R42 R(35,38) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.7861 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 116.0163 -DE/DX = 0.0 ! ! A3 A(3,1,4) 117.1975 -DE/DX = 0.0 ! ! A4 A(1,2,5) 125.4272 -DE/DX = 0.0 ! ! A5 A(1,2,6) 127.8696 -DE/DX = 0.0 ! ! A6 A(5,2,6) 106.7033 -DE/DX = 0.0 ! ! A7 A(1,3,7) 123.0341 -DE/DX = 0.0 ! ! A8 A(1,3,8) 125.4555 -DE/DX = 0.0 ! ! A9 A(7,3,8) 111.5104 -DE/DX = 0.0001 ! ! A10 A(2,5,10) 110.6688 -DE/DX = 0.0 ! ! A11 A(2,5,13) 124.6684 -DE/DX = 0.0 ! ! A12 A(10,5,13) 124.6628 -DE/DX = 0.0 ! ! A13 A(2,6,9) 107.9609 -DE/DX = 0.0 ! ! A14 A(2,6,14) 124.3847 -DE/DX = 0.0 ! ! A15 A(9,6,14) 127.6545 -DE/DX = 0.0 ! ! A16 A(3,7,11) 106.161 -DE/DX = 0.0 ! ! A17 A(3,7,15) 125.4323 -DE/DX = 0.0 ! ! A18 A(11,7,15) 128.4066 -DE/DX = 0.0 ! ! A19 A(3,8,12) 104.6546 -DE/DX = -0.0001 ! ! A20 A(6,9,10) 107.9611 -DE/DX = 0.0 ! ! A21 A(6,9,18) 127.6552 -DE/DX = 0.0 ! ! A22 A(10,9,18) 124.3836 -DE/DX = 0.0 ! ! A23 A(5,10,9) 106.7059 -DE/DX = 0.0 ! ! A24 A(5,10,16) 125.423 -DE/DX = 0.0 ! ! A25 A(9,10,16) 127.8711 -DE/DX = 0.0 ! ! A26 A(7,11,12) 106.1591 -DE/DX = 0.0 ! ! A27 A(7,11,19) 128.4132 -DE/DX = 0.0 ! ! A28 A(12,11,19) 125.4277 -DE/DX = 0.0 ! ! A29 A(8,12,11) 111.5149 -DE/DX = 0.0001 ! ! A30 A(8,12,17) 125.4416 -DE/DX = 0.0 ! ! A31 A(11,12,17) 123.0435 -DE/DX = -0.0001 ! ! A32 A(10,16,20) 126.7791 -DE/DX = 0.0 ! ! A33 A(10,16,22) 116.0205 -DE/DX = 0.0 ! ! A34 A(20,16,22) 117.2005 -DE/DX = 0.0 ! ! A35 A(12,17,21) 126.7904 -DE/DX = -0.0001 ! ! A36 A(12,17,23) 117.1924 -DE/DX = 0.0 ! ! A37 A(21,17,23) 116.0173 -DE/DX = 0.0 ! ! A38 A(16,20,24) 125.4615 -DE/DX = -0.0001 ! ! A39 A(16,20,25) 123.0271 -DE/DX = 0.0 ! ! A40 A(24,20,25) 111.5114 -DE/DX = 0.0001 ! ! A41 A(17,21,26) 125.434 -DE/DX = -0.0001 ! ! A42 A(17,21,27) 127.8802 -DE/DX = 0.0 ! ! A43 A(26,21,27) 106.6858 -DE/DX = 0.0001 ! ! A44 A(20,24,28) 104.6511 -DE/DX = 0.0 ! ! A45 A(20,25,29) 106.1612 -DE/DX = 0.0 ! ! A46 A(20,25,33) 125.433 -DE/DX = 0.0 ! ! A47 A(29,25,33) 128.4058 -DE/DX = 0.0 ! ! A48 A(21,26,30) 110.685 -DE/DX = -0.0001 ! ! A49 A(21,26,32) 124.6589 -DE/DX = 0.0 ! ! A50 A(30,26,32) 124.6561 -DE/DX = 0.0001 ! ! A51 A(21,27,31) 107.9704 -DE/DX = 0.0 ! ! A52 A(21,27,34) 124.3916 -DE/DX = 0.0 ! ! A53 A(31,27,34) 127.638 -DE/DX = 0.0 ! ! A54 A(24,28,29) 111.5164 -DE/DX = 0.0 ! ! A55 A(24,28,35) 125.4472 -DE/DX = -0.0001 ! ! A56 A(29,28,35) 123.0364 -DE/DX = 0.0 ! ! A57 A(25,29,28) 106.1598 -DE/DX = 0.0 ! ! A58 A(25,29,36) 128.4121 -DE/DX = 0.0 ! ! A59 A(28,29,36) 125.4281 -DE/DX = 0.0 ! ! A60 A(26,30,31) 106.688 -DE/DX = 0.0001 ! ! A61 A(26,30,35) 125.4308 -DE/DX = 0.0 ! ! A62 A(31,30,35) 127.8812 -DE/DX = -0.0001 ! ! A63 A(27,31,30) 107.9708 -DE/DX = 0.0 ! ! A64 A(27,31,37) 127.6385 -DE/DX = 0.0 ! ! A65 A(30,31,37) 124.3907 -DE/DX = 0.0 ! ! A66 A(28,35,30) 126.7832 -DE/DX = 0.0 ! ! A67 A(28,35,38) 117.1952 -DE/DX = 0.0 ! ! A68 A(30,35,38) 116.0216 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,3,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,3,8) 0.0 -DE/DX = 0.0 ! ! D7 D(4,1,3,7) 0.0 -DE/DX = 0.0 ! ! D8 D(4,1,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,5,10) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,5,13) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,5,10) 0.0 -DE/DX = 0.0 ! ! D12 D(6,2,5,13) 180.0 -DE/DX = 0.0 ! ! D13 D(1,2,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,6,14) 0.0 -DE/DX = 0.0 ! ! D15 D(5,2,6,9) 0.0 -DE/DX = 0.0 ! ! D16 D(5,2,6,14) 180.0 -DE/DX = 0.0 ! ! D17 D(1,3,7,11) 180.0 -DE/DX = 0.0 ! ! D18 D(1,3,7,15) 0.0 -DE/DX = 0.0 ! ! D19 D(8,3,7,11) 0.0 -DE/DX = 0.0 ! ! D20 D(8,3,7,15) 180.0 -DE/DX = 0.0 ! ! D21 D(1,3,8,12) 180.0 -DE/DX = 0.0 ! ! D22 D(7,3,8,12) 0.0 -DE/DX = 0.0 ! ! D23 D(2,5,10,9) 0.0 -DE/DX = 0.0 ! ! D24 D(2,5,10,16) 180.0 -DE/DX = 0.0 ! ! D25 D(13,5,10,9) 180.0 -DE/DX = 0.0 ! ! D26 D(13,5,10,16) 0.0 -DE/DX = 0.0 ! ! D27 D(2,6,9,10) 0.0 -DE/DX = 0.0 ! ! D28 D(2,6,9,18) 180.0 -DE/DX = 0.0 ! ! D29 D(14,6,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(14,6,9,18) 0.0 -DE/DX = 0.0 ! ! D31 D(3,7,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(3,7,11,19) 180.0 -DE/DX = 0.0 ! ! D33 D(15,7,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(15,7,11,19) 0.0 -DE/DX = 0.0 ! ! D35 D(3,8,12,11) 0.0 -DE/DX = 0.0 ! ! D36 D(3,8,12,17) 180.0 -DE/DX = 0.0 ! ! D37 D(6,9,10,5) 0.0 -DE/DX = 0.0 ! ! D38 D(6,9,10,16) 180.0 -DE/DX = 0.0 ! ! D39 D(18,9,10,5) 180.0 -DE/DX = 0.0 ! ! D40 D(18,9,10,16) 0.0 -DE/DX = 0.0 ! ! D41 D(5,10,16,20) 0.0 -DE/DX = 0.0 ! ! D42 D(5,10,16,22) 180.0 -DE/DX = 0.0 ! ! D43 D(9,10,16,20) 180.0 -DE/DX = 0.0 ! ! D44 D(9,10,16,22) 0.0 -DE/DX = 0.0 ! ! D45 D(7,11,12,8) 0.0 -DE/DX = 0.0 ! ! D46 D(7,11,12,17) 180.0 -DE/DX = 0.0 ! ! D47 D(19,11,12,8) 180.0 -DE/DX = 0.0 ! ! D48 D(19,11,12,17) 0.0 -DE/DX = 0.0 ! ! D49 D(8,12,17,21) 0.0 -DE/DX = 0.0 ! ! D50 D(8,12,17,23) 180.0 -DE/DX = 0.0 ! ! D51 D(11,12,17,21) 180.0 -DE/DX = 0.0 ! ! D52 D(11,12,17,23) 0.0 -DE/DX = 0.0 ! ! D53 D(10,16,20,24) 0.0 -DE/DX = 0.0 ! ! D54 D(10,16,20,25) 180.0 -DE/DX = 0.0 ! ! D55 D(22,16,20,24) 180.0 -DE/DX = 0.0 ! ! D56 D(22,16,20,25) 0.0 -DE/DX = 0.0 ! ! D57 D(12,17,21,26) 0.0 -DE/DX = 0.0 ! ! D58 D(12,17,21,27) 180.0 -DE/DX = 0.0 ! ! D59 D(23,17,21,26) 180.0 -DE/DX = 0.0 ! ! D60 D(23,17,21,27) 0.0 -DE/DX = 0.0 ! ! D61 D(16,20,24,28) 180.0 -DE/DX = 0.0 ! ! D62 D(25,20,24,28) 0.0 -DE/DX = 0.0 ! ! D63 D(16,20,25,29) 180.0 -DE/DX = 0.0 ! ! D64 D(16,20,25,33) 0.0 -DE/DX = 0.0 ! ! D65 D(24,20,25,29) 0.0 -DE/DX = 0.0 ! ! D66 D(24,20,25,33) 180.0 -DE/DX = 0.0 ! ! D67 D(17,21,26,30) 180.0 -DE/DX = 0.0 ! ! D68 D(17,21,26,32) 0.0 -DE/DX = 0.0 ! ! D69 D(27,21,26,30) 0.0 -DE/DX = 0.0 ! ! D70 D(27,21,26,32) 180.0 -DE/DX = 0.0 ! ! D71 D(17,21,27,31) 180.0 -DE/DX = 0.0 ! ! D72 D(17,21,27,34) 0.0 -DE/DX = 0.0 ! ! D73 D(26,21,27,31) 0.0 -DE/DX = 0.0 ! ! D74 D(26,21,27,34) 180.0 -DE/DX = 0.0 ! ! D75 D(20,24,28,29) 0.0 -DE/DX = 0.0 ! ! D76 D(20,24,28,35) 180.0 -DE/DX = 0.0 ! ! D77 D(20,25,29,28) 0.0 -DE/DX = 0.0 ! ! D78 D(20,25,29,36) 180.0 -DE/DX = 0.0 ! ! D79 D(33,25,29,28) 180.0 -DE/DX = 0.0 ! ! D80 D(33,25,29,36) 0.0 -DE/DX = 0.0 ! ! D81 D(21,26,30,31) 0.0 -DE/DX = 0.0 ! ! D82 D(21,26,30,35) 180.0 -DE/DX = 0.0 ! ! D83 D(32,26,30,31) 180.0 -DE/DX = 0.0 ! ! D84 D(32,26,30,35) 0.0 -DE/DX = 0.0 ! ! D85 D(21,27,31,30) 0.0 -DE/DX = 0.0 ! ! D86 D(21,27,31,37) 180.0 -DE/DX = 0.0 ! ! D87 D(34,27,31,30) 180.0 -DE/DX = 0.0 ! ! D88 D(34,27,31,37) 0.0 -DE/DX = 0.0 ! ! D89 D(24,28,29,25) 0.0 -DE/DX = 0.0 ! ! D90 D(24,28,29,36) 180.0 -DE/DX = 0.0 ! ! D91 D(35,28,29,25) 180.0 -DE/DX = 0.0 ! ! D92 D(35,28,29,36) 0.0 -DE/DX = 0.0 ! ! D93 D(24,28,35,30) 0.0 -DE/DX = 0.0 ! ! D94 D(24,28,35,38) 180.0 -DE/DX = 0.0 ! ! D95 D(29,28,35,30) 180.0 -DE/DX = 0.0 ! ! D96 D(29,28,35,38) 0.0 -DE/DX = 0.0 ! ! D97 D(26,30,31,27) 0.0 -DE/DX = 0.0 ! ! D98 D(26,30,31,37) 180.0 -DE/DX = 0.0 ! ! D99 D(35,30,31,27) 180.0 -DE/DX = 0.0 ! ! D100 D(35,30,31,37) 0.0 -DE/DX = 0.0 ! ! D101 D(26,30,35,28) 0.0 -DE/DX = 0.0 ! ! D102 D(26,30,35,38) 180.0 -DE/DX = 0.0 ! ! D103 D(31,30,35,28) 180.0 -DE/DX = 0.0 ! ! D104 D(31,30,35,38) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019237 0.000000 0.053836 2 6 0 0.033094 0.000000 1.444808 3 6 0 1.128240 0.000000 -0.792741 4 1 0 -0.959580 0.000000 -0.411894 5 7 0 1.156570 0.000000 2.227286 6 6 0 -1.086058 0.000000 2.333121 7 6 0 1.018779 0.000000 -2.240823 8 7 0 2.434887 0.000000 -0.388576 9 6 0 -0.606450 0.000000 3.617294 10 6 0 0.821037 0.000000 3.554510 11 6 0 2.289819 0.000000 -2.715636 12 6 0 3.156488 0.000000 -1.550490 13 1 0 2.107964 0.000000 1.872043 14 1 0 -2.116341 0.000000 2.014688 15 1 0 0.094546 0.000000 -2.798566 16 6 0 1.722530 0.000000 4.614156 17 6 0 4.548983 0.000000 -1.638085 18 1 0 -1.175745 0.000000 4.533140 19 1 0 2.622140 0.000000 -3.742718 20 6 0 3.114861 0.000000 4.526306 21 6 0 5.450361 0.000000 -0.578588 22 1 0 1.288735 0.000000 5.607541 23 1 0 4.982841 0.000000 -2.631483 24 7 0 3.836664 0.000000 3.364473 25 6 0 3.981565 0.000000 5.691732 26 7 0 5.115039 0.000000 0.748915 27 6 0 6.877726 0.000000 -0.641149 28 6 0 5.143283 0.000000 3.768940 29 6 0 5.252588 0.000000 5.217119 30 6 0 6.238398 0.000000 1.531449 31 6 0 7.357330 0.000000 0.642976 32 1 0 4.163686 0.000000 1.104285 33 1 0 3.649249 0.000000 6.718789 34 1 0 7.447284 0.000000 -1.556826 35 6 0 6.252229 0.000000 2.922533 36 1 0 6.176816 0.000000 5.774907 37 1 0 8.387691 0.000000 0.961107 38 1 0 7.231030 0.000000 3.388390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391041 0.000000 3 C 1.395199 2.491178 0.000000 4 H 1.083968 2.105409 2.122272 0.000000 5 N 2.453041 1.369113 3.020159 3.382804 0.000000 6 C 2.533143 1.428846 3.830682 2.747927 2.245124 7 C 2.502907 3.815161 1.452213 2.694232 4.470233 8 N 2.455828 3.021573 1.367726 3.394547 2.911498 9 C 3.617971 2.264665 4.738940 4.044633 2.245075 10 C 3.591323 2.252043 4.358092 4.347754 1.368981 11 C 3.581274 4.733086 2.246507 3.983192 5.071166 12 C 3.523664 4.327517 2.165173 4.270646 4.274489 13 H 2.769235 2.118400 2.839178 3.824421 1.015553 14 H 2.899246 2.223698 4.290566 2.688196 3.279809 15 H 2.853396 4.243819 2.256515 2.609096 5.136836 16 C 4.868031 3.591512 5.439459 5.696920 2.453052 17 C 4.835411 5.467859 3.523647 5.643386 5.142913 18 H 4.635962 3.316487 5.802875 4.949757 3.279735 19 H 4.603143 5.797723 3.306675 4.891125 6.147263 20 C 5.439290 4.358086 5.677932 6.402100 3.019999 21 C 5.467822 5.782812 4.327423 6.412108 5.129285 22 H 5.696952 4.347985 6.402294 6.425614 3.382838 23 H 5.643431 6.412188 4.270705 6.343417 6.184495 24 N 5.053026 4.260547 4.961652 6.104499 2.911374 25 C 6.891003 5.798861 7.084480 7.852972 4.470233 26 N 5.142989 5.129369 4.274490 6.184535 4.225524 27 C 6.893611 7.155431 5.751483 7.840658 6.399963 28 C 6.329126 5.613877 6.076964 7.397588 4.274409 29 C 7.351697 6.439988 7.288941 8.383127 5.071140 30 C 6.392285 6.205909 5.613873 7.455701 5.129246 31 C 7.361705 7.367997 6.392405 8.383540 6.399958 32 H 4.275500 4.144604 3.579474 5.342907 3.209965 33 H 7.589373 6.394642 7.923292 8.490462 5.136832 34 H 7.600666 7.998751 6.365072 8.484470 7.341156 35 C 6.861459 6.392285 6.329180 7.945351 5.142870 36 H 8.405143 7.516321 8.283847 9.444822 6.147234 37 H 8.417492 8.368588 7.468307 9.447572 7.341139 38 H 7.945390 7.455723 7.397696 9.029300 6.184434 6 7 8 9 10 6 C 0.000000 7 C 5.035007 0.000000 8 N 4.450245 2.331562 0.000000 9 C 1.370812 6.079383 5.029584 0.000000 10 C 2.264687 5.798706 4.260567 1.428867 0.000000 11 C 6.073425 1.356831 2.331578 6.963790 6.439880 12 C 5.751663 2.246410 1.367755 6.392628 5.613854 13 H 3.227131 4.254643 2.284136 3.227064 2.118225 14 H 1.078370 5.285674 5.146780 2.201844 3.316511 15 H 5.265742 1.079484 3.359352 6.454041 6.394480 16 C 3.618189 6.891009 5.053195 2.533354 1.391236 17 C 6.893777 3.581289 2.455744 7.361894 6.392232 18 H 2.201847 7.120570 6.104092 1.078365 2.223703 19 H 7.118044 2.196919 3.359365 8.037012 7.516217 20 C 4.738964 7.084320 4.961696 3.830725 2.491187 21 C 7.155615 4.733069 3.021455 7.368201 6.205896 22 H 4.044931 7.853005 6.104677 2.748237 2.105630 23 H 7.840844 3.983265 3.394511 8.383757 7.455677 24 N 5.029601 6.273741 4.006290 4.450301 3.021609 25 C 6.079562 8.467794 6.273943 5.035194 3.815318 26 N 6.400259 5.071280 2.911546 6.400236 5.129309 27 C 8.501066 6.073402 4.450013 8.610877 7.367973 28 C 6.392672 7.288949 4.961889 5.751732 4.327561 29 C 6.963898 8.575898 6.274014 6.073530 4.733171 30 C 7.368198 6.440067 4.260657 7.155605 5.782783 31 C 8.610888 6.963729 5.029369 8.501080 7.155429 32 H 5.391646 4.591316 2.284158 5.391605 4.144503 33 H 6.454240 9.337773 7.210361 5.265951 4.243989 34 H 9.378146 6.464791 5.146741 9.572572 8.368566 35 C 7.361920 7.351819 5.053271 6.893777 5.467837 36 H 8.037116 9.531908 7.210448 7.118145 5.797804 37 H 9.572583 8.034502 6.103895 9.378161 7.998750 38 H 8.383767 8.383323 6.104791 7.840822 6.412145 11 12 13 14 15 11 C 0.000000 12 C 1.452130 0.000000 13 H 4.591282 3.579544 0.000000 14 H 6.464535 6.365000 4.226713 0.000000 15 H 2.196839 3.306537 5.086103 5.296738 0.000000 16 C 7.351712 6.329226 2.769069 4.636180 7.589386 17 C 2.502985 1.395247 4.275462 7.600611 4.603121 18 H 8.034606 7.468521 4.226604 2.688368 7.440938 19 H 1.079507 2.256411 5.638255 7.456602 2.698176 20 C 7.288787 6.076938 2.838829 5.802904 7.923134 21 C 3.815233 2.491274 4.144540 7.998754 5.797677 22 H 8.383164 7.397696 3.824275 4.950064 8.490508 23 H 2.694337 2.122289 5.342908 8.484414 4.891150 24 N 6.273792 4.961805 2.283802 6.104112 7.210167 25 C 8.575888 7.289070 4.254457 7.120752 9.337777 26 N 4.470457 3.020461 3.209971 7.341323 6.147355 27 C 5.035115 3.830732 5.391359 9.377990 7.118004 28 C 7.084630 5.678352 3.579298 7.468569 8.283832 29 C 8.467975 7.084784 4.591099 8.034717 9.531873 30 C 5.799053 4.358500 4.144453 8.368703 7.516379 31 C 6.079469 4.739026 5.391331 9.572463 8.036930 32 H 4.254782 2.839415 2.194412 6.345673 5.638275 33 H 9.531863 8.283947 5.085912 7.441142 10.159525 34 H 5.286046 4.290800 6.345509 10.208753 7.456854 35 C 6.891273 5.439811 4.275331 8.417669 8.405239 36 H 9.337991 7.923624 5.638076 9.105806 10.511824 37 H 7.120568 5.802896 6.345453 10.556738 9.105570 38 H 7.853324 6.402689 5.342763 9.447772 9.444990 16 17 18 19 20 16 C 0.000000 17 C 6.861440 0.000000 18 H 2.899407 8.417632 0.000000 19 H 8.405156 2.853455 9.105699 0.000000 20 C 1.395100 6.329014 4.290611 8.283690 0.000000 21 C 6.392286 1.391049 8.368694 4.243885 5.613778 22 H 1.083970 7.945333 2.688493 9.444856 2.122217 23 H 7.945371 1.084008 9.447752 2.609168 7.397519 24 N 2.455865 5.053018 5.146846 7.210218 1.367792 25 C 2.502880 7.351748 5.285847 9.531888 1.452376 26 N 5.142879 2.453200 7.341275 5.137053 4.274270 27 C 7.361676 2.533165 9.572442 5.265904 6.392318 28 C 3.523626 5.439587 6.365069 7.923457 2.165201 29 C 3.581184 6.891218 6.464618 9.337984 2.246575 30 C 5.467737 3.591668 7.998729 6.394855 4.327314 31 C 6.893566 3.618018 9.377993 6.454172 5.751417 32 H 4.275329 2.769305 6.345594 5.086237 3.579142 33 H 2.853371 8.405169 5.296945 10.511807 2.256668 34 H 8.417472 2.899440 10.556719 5.297183 7.468225 35 C 4.835263 4.868294 7.600582 7.589672 3.523516 36 H 4.603044 7.589618 7.456684 10.159769 3.306747 37 H 7.600602 4.635891 10.208758 7.440938 6.365012 38 H 5.643233 5.697266 8.484357 8.490853 4.270562 21 22 23 24 25 21 C 0.000000 22 H 7.455691 0.000000 23 H 2.105458 9.029282 0.000000 24 N 4.260487 3.394598 6.104524 0.000000 25 C 6.440053 2.694146 8.383226 2.331766 0.000000 26 N 1.369199 6.184403 3.382983 2.911251 5.071115 27 C 1.428735 8.383492 2.748094 5.029221 6.963701 28 C 4.358359 4.270596 6.402433 1.367788 2.246491 29 C 5.799080 3.983034 7.853236 2.331767 1.356745 30 C 2.252390 6.411996 4.348153 3.021308 4.732996 31 C 2.264674 7.840584 4.044784 4.449904 6.073363 32 H 2.118395 5.342720 3.824523 2.283724 4.591061 33 H 7.516363 2.609003 9.444896 3.359547 1.079481 34 H 2.223657 9.447533 2.688562 6.103750 8.034476 35 C 3.591774 5.643186 5.697231 2.455660 3.581115 36 H 6.394891 4.890946 8.490758 3.359539 2.196826 37 H 3.316409 8.484370 4.949718 5.146651 6.464733 38 H 4.348298 6.343146 6.425981 3.394450 3.983015 26 27 28 29 30 26 N 0.000000 27 C 2.244848 0.000000 28 C 3.020156 4.738900 0.000000 29 C 4.470320 6.079504 1.452298 0.000000 30 C 1.369049 2.264712 2.491112 3.815230 0.000000 31 C 2.244793 1.370765 3.830621 5.035149 1.428774 32 H 1.015559 3.226849 2.839013 4.254540 2.118231 33 H 6.147189 8.036899 3.306621 2.196750 5.797601 34 H 3.279605 1.078361 5.802776 7.120605 3.316452 35 C 2.453123 3.618159 1.395051 2.502880 1.391152 36 H 5.136922 6.454227 2.256567 1.079502 4.243904 37 H 3.279524 2.201640 4.290701 5.286068 2.223680 38 H 3.382935 4.044998 2.122147 2.694157 2.105599 31 32 33 34 35 31 C 0.000000 32 H 3.226790 0.000000 33 H 7.117961 5.638022 0.000000 34 H 2.201640 4.226527 9.105541 0.000000 35 C 2.533304 2.769122 4.602941 4.636034 0.000000 36 H 5.265960 5.086001 2.698056 7.440995 2.853371 37 H 1.078356 4.226432 7.456791 2.687816 2.899550 38 H 2.748318 3.824361 4.890880 4.949942 1.084009 36 37 38 36 H 0.000000 37 H 5.297230 0.000000 38 H 2.608990 2.688786 0.000000 Stoichiometry C20H14N4 Framework group CS[SG(C20H14N4)] Deg. of freedom 73 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417700 -2.433967 0.000000 2 6 0 2.891391 -1.126063 0.000000 3 6 0 1.082592 -2.839018 0.000000 4 1 0 3.171701 -3.212728 0.000000 5 7 0 2.112697 0.000039 0.000000 6 6 0 4.250609 -0.685465 0.000000 7 6 0 0.678480 -4.233872 0.000000 8 7 0 -0.000059 -2.003230 0.000000 9 6 0 4.250620 0.685347 0.000000 10 6 0 2.891391 1.125980 0.000000 11 6 0 -0.678351 -4.233964 0.000000 12 6 0 -1.082581 -2.839231 0.000000 13 1 0 1.097144 0.000123 0.000000 14 1 0 5.104359 -1.344245 0.000000 15 1 0 1.349154 -5.079733 0.000000 16 6 0 2.417626 2.434065 0.000000 17 6 0 -2.417711 -2.434085 0.000000 18 1 0 5.104369 1.344123 0.000000 19 1 0 -1.349022 -5.079857 0.000000 20 6 0 1.082560 2.838914 0.000000 21 6 0 -2.891421 -1.126180 0.000000 22 1 0 3.171568 3.212886 0.000000 23 1 0 -3.171716 -3.212897 0.000000 24 7 0 -0.000122 2.003060 0.000000 25 6 0 0.678395 4.233922 0.000000 26 7 0 -2.112827 0.000096 0.000000 27 6 0 -4.250457 -0.685381 0.000000 28 6 0 -1.082641 2.839121 0.000000 29 6 0 -0.678350 4.234011 0.000000 30 6 0 -2.891391 1.126210 0.000000 31 6 0 -4.250460 0.685384 0.000000 32 1 0 -1.097268 0.000146 0.000000 33 1 0 1.349053 5.079792 0.000000 34 1 0 -5.104393 -1.343906 0.000000 35 6 0 -2.417637 2.434209 0.000000 36 1 0 -1.349003 5.079913 0.000000 37 1 0 -5.104389 1.343909 0.000000 38 1 0 -3.171579 3.213084 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2687525 0.2649038 0.1334071 ********************************************************************** 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 -- -15.57863 -15.57859 -15.51109 -15.51108 -11.26895 Alpha occ. eigenvalues -- -11.26893 -11.26886 -11.26884 -11.24836 -11.24834 Alpha occ. eigenvalues -- -11.24825 -11.24823 -11.23103 -11.23098 -11.22968 Alpha occ. eigenvalues -- -11.22963 -11.22743 -11.22742 -11.22732 -11.22731 Alpha occ. eigenvalues -- -11.21533 -11.21524 -11.21386 -11.21377 -1.30092 Alpha occ. eigenvalues -- -1.29895 -1.24573 -1.24229 -1.09450 -1.06633 Alpha occ. eigenvalues -- -1.06379 -1.06212 -1.05422 -1.02498 -1.02463 Alpha occ. eigenvalues -- -0.99584 -0.96906 -0.89414 -0.88439 -0.81430 Alpha occ. eigenvalues -- -0.80432 -0.79212 -0.78402 -0.77288 -0.77011 Alpha occ. eigenvalues -- -0.74930 -0.74180 -0.70620 -0.68942 -0.67745 Alpha occ. eigenvalues -- -0.67188 -0.62411 -0.60618 -0.60249 -0.59969 Alpha occ. eigenvalues -- -0.58945 -0.58799 -0.58672 -0.58169 -0.57982 Alpha occ. eigenvalues -- -0.57338 -0.54878 -0.54027 -0.53592 -0.53228 Alpha occ. eigenvalues -- -0.52562 -0.52377 -0.51786 -0.51580 -0.51360 Alpha occ. eigenvalues -- -0.43239 -0.41718 -0.41450 -0.37460 -0.36951 Alpha occ. eigenvalues -- -0.36836 -0.36229 -0.33309 -0.32679 -0.23584 Alpha occ. eigenvalues -- -0.21836 Alpha virt. eigenvalues -- 0.01664 0.01988 0.12203 0.20976 0.23728 Alpha virt. eigenvalues -- 0.23826 0.24288 0.25286 0.25569 0.25918 Alpha virt. eigenvalues -- 0.27499 0.27671 0.28760 0.29023 0.29328 Alpha virt. eigenvalues -- 0.30785 0.31917 0.32711 0.32878 0.33355 Alpha virt. eigenvalues -- 0.33434 0.33762 0.34645 0.34714 0.40184 Alpha virt. eigenvalues -- 0.40350 0.41248 0.42100 0.43276 0.43548 Alpha virt. eigenvalues -- 0.43965 0.45007 0.46942 0.48533 0.51044 Alpha virt. eigenvalues -- 0.51999 0.53348 0.54467 0.57239 0.60257 Alpha virt. eigenvalues -- 0.61923 0.62098 0.65024 0.66343 0.67192 Alpha virt. eigenvalues -- 0.69461 0.69654 0.70374 0.71545 0.73288 Alpha virt. eigenvalues -- 0.74255 0.76656 0.77257 0.78144 0.81358 Alpha virt. eigenvalues -- 0.82233 0.82453 0.82587 0.83087 0.83652 Alpha virt. eigenvalues -- 0.84530 0.84560 0.84804 0.84933 0.85144 Alpha virt. eigenvalues -- 0.85636 0.86464 0.86704 0.86711 0.87866 Alpha virt. eigenvalues -- 0.89010 0.89969 0.90041 0.90106 0.90826 Alpha virt. eigenvalues -- 0.90935 0.91644 0.92572 0.93090 0.94658 Alpha virt. eigenvalues -- 0.95406 0.95456 0.99153 0.99206 0.99405 Alpha virt. eigenvalues -- 0.99550 0.99750 1.03611 1.04459 1.06986 Alpha virt. eigenvalues -- 1.07921 1.08031 1.09751 1.09880 1.10168 Alpha virt. eigenvalues -- 1.11210 1.11220 1.11344 1.11504 1.12016 Alpha virt. eigenvalues -- 1.12546 1.12607 1.12843 1.13025 1.14630 Alpha virt. eigenvalues -- 1.15376 1.15573 1.17540 1.19446 1.19839 Alpha virt. eigenvalues -- 1.22301 1.22835 1.24364 1.24520 1.24919 Alpha virt. eigenvalues -- 1.24946 1.26611 1.26876 1.29098 1.30041 Alpha virt. eigenvalues -- 1.30492 1.33203 1.33462 1.33577 1.35399 Alpha virt. eigenvalues -- 1.35879 1.39969 1.40845 1.42407 1.43364 Alpha virt. eigenvalues -- 1.44762 1.46395 1.47177 1.48559 1.48798 Alpha virt. eigenvalues -- 1.50354 1.51323 1.52776 1.52834 1.54905 Alpha virt. eigenvalues -- 1.55004 1.55475 1.55889 1.56066 1.56236 Alpha virt. eigenvalues -- 1.57669 1.59432 1.59829 1.60312 1.60513 Alpha virt. eigenvalues -- 1.62955 1.63182 1.63748 1.64284 1.64361 Alpha virt. eigenvalues -- 1.64396 1.65054 1.68162 1.69096 1.69107 Alpha virt. eigenvalues -- 1.70045 1.70729 1.71480 1.71824 1.74518 Alpha virt. eigenvalues -- 1.76115 1.76413 1.79017 1.80609 1.87127 Alpha virt. eigenvalues -- 1.88458 1.88706 1.89331 1.94743 1.96628 Alpha virt. eigenvalues -- 1.97009 1.99159 1.99679 2.03293 2.05653 Alpha virt. eigenvalues -- 2.06008 2.07914 2.10369 2.11885 2.12288 Alpha virt. eigenvalues -- 2.12380 2.12980 2.13688 2.14458 2.15164 Alpha virt. eigenvalues -- 2.15276 2.15393 2.16246 2.17392 2.17742 Alpha virt. eigenvalues -- 2.20081 2.20844 2.22936 2.23569 2.23699 Alpha virt. eigenvalues -- 2.24341 2.24771 2.25751 2.26464 2.26472 Alpha virt. eigenvalues -- 2.26720 2.27448 2.28655 2.29236 2.34155 Alpha virt. eigenvalues -- 2.36562 2.37660 2.38572 2.40966 2.42768 Alpha virt. eigenvalues -- 2.42942 2.44393 2.44497 2.44535 2.45107 Alpha virt. eigenvalues -- 2.46522 2.47509 2.47681 2.48090 2.48460 Alpha virt. eigenvalues -- 2.50286 2.53897 2.54209 2.55802 2.56083 Alpha virt. eigenvalues -- 2.57450 2.57858 2.60537 2.61398 2.61730 Alpha virt. eigenvalues -- 2.63598 2.67285 2.68104 2.69108 2.71055 Alpha virt. eigenvalues -- 2.71296 2.71479 2.72298 2.73344 2.73418 Alpha virt. eigenvalues -- 2.73788 2.73927 2.75473 2.75802 2.76725 Alpha virt. eigenvalues -- 2.79039 2.80772 2.81305 2.81424 2.84500 Alpha virt. eigenvalues -- 2.84935 2.85956 2.86883 2.88683 2.88835 Alpha virt. eigenvalues -- 2.89792 2.89890 2.90196 2.92290 2.93890 Alpha virt. eigenvalues -- 2.94181 2.94246 2.94681 2.97240 2.99000 Alpha virt. eigenvalues -- 3.00194 3.00734 3.01931 3.02116 3.04895 Alpha virt. eigenvalues -- 3.06905 3.07432 3.08169 3.09238 3.11149 Alpha virt. eigenvalues -- 3.12549 3.13043 3.13330 3.14366 3.15795 Alpha virt. eigenvalues -- 3.19927 3.20121 3.20573 3.22279 3.22507 Alpha virt. eigenvalues -- 3.23466 3.28210 3.28637 3.29807 3.30048 Alpha virt. eigenvalues -- 3.32235 3.37828 3.39340 3.40669 3.41649 Alpha virt. eigenvalues -- 3.41737 3.44250 3.49170 3.49240 3.50110 Alpha virt. eigenvalues -- 3.51902 3.54728 3.59549 3.62410 3.63782 Alpha virt. eigenvalues -- 3.65538 3.66097 3.69806 3.70826 3.74072 Alpha virt. eigenvalues -- 3.89639 3.91794 3.95092 4.01183 4.09545 Alpha virt. eigenvalues -- 4.09600 4.11153 4.12080 4.12405 4.14723 Alpha virt. eigenvalues -- 4.38610 4.39279 4.40705 4.41770 4.42340 Alpha virt. eigenvalues -- 4.42976 4.45130 4.47945 4.49932 4.55287 Alpha virt. eigenvalues -- 4.58412 4.68229 4.73625 4.75850 4.81485 Alpha virt. eigenvalues -- 4.82570 4.86928 4.90693 5.01110 5.03276 Alpha virt. eigenvalues -- 5.10360 5.13118 5.17776 5.19963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951174 0.521242 0.522217 0.396687 -0.048175 -0.040892 2 C 0.521242 4.572369 -0.057960 -0.030628 0.360311 0.505209 3 C 0.522217 -0.057960 4.560172 -0.026315 -0.006499 0.001285 4 H 0.396687 -0.030628 -0.026315 0.508310 0.002473 -0.001628 5 N -0.048175 0.360311 -0.006499 0.002473 6.985575 -0.077440 6 C -0.040892 0.505209 0.001285 -0.001628 -0.077440 4.873109 7 C -0.051657 0.002925 0.461538 -0.002458 -0.000052 -0.000036 8 N -0.055357 -0.001320 0.465834 0.002167 -0.010189 0.000073 9 C 0.002430 -0.074061 -0.000101 0.000036 -0.077416 0.591493 10 C 0.001722 -0.098189 0.000110 -0.000094 0.360501 -0.074024 11 C 0.002745 -0.000060 -0.087530 -0.000004 -0.000002 0.000001 12 C 0.003130 -0.000018 -0.104011 -0.000084 0.000048 0.000002 13 H -0.003286 -0.012228 -0.001505 -0.000017 0.328936 0.002378 14 H 0.000160 -0.025820 -0.000036 0.001570 0.002687 0.395909 15 H 0.000462 -0.000112 -0.025348 0.001752 0.000000 -0.000001 16 C -0.000100 0.001725 0.000008 0.000001 -0.048186 0.002430 17 C -0.000127 0.000001 0.003130 0.000003 0.000006 0.000000 18 H -0.000054 0.002248 0.000001 -0.000003 0.002688 -0.018887 19 H -0.000053 0.000000 0.002734 -0.000004 0.000000 0.000000 20 C 0.000008 0.000110 -0.000003 0.000000 -0.006504 -0.000101 21 C 0.000001 0.000001 -0.000017 0.000000 -0.000009 0.000000 22 H 0.000001 -0.000094 0.000000 0.000000 0.002472 0.000036 23 H 0.000003 0.000000 -0.000084 0.000000 0.000000 0.000000 24 N 0.000013 0.000233 -0.000022 0.000000 -0.010194 -0.000017 25 C 0.000000 0.000003 0.000000 0.000000 -0.000052 0.000000 26 N 0.000007 -0.000009 0.000048 0.000000 -0.000116 0.000000 27 C 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 28 C 0.000000 0.000001 0.000001 0.000000 0.000048 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 30 C 0.000000 0.000000 0.000001 0.000000 -0.000009 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000088 0.000032 -0.000002 0.000000 -0.000048 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 0.000000 0.000000 0.000000 0.000000 0.000006 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.051657 -0.055357 0.002430 0.001722 0.002745 0.003130 2 C 0.002925 -0.001320 -0.074061 -0.098189 -0.000060 -0.000018 3 C 0.461538 0.465834 -0.000101 0.000110 -0.087530 -0.104011 4 H -0.002458 0.002167 0.000036 -0.000094 -0.000004 -0.000084 5 N -0.000052 -0.010189 -0.077416 0.360501 -0.000002 0.000048 6 C -0.000036 0.000073 0.591493 -0.074024 0.000001 0.000002 7 C 4.913128 -0.081227 0.000000 0.000003 0.626595 -0.087545 8 N -0.081227 7.069832 -0.000017 0.000233 -0.081230 0.465856 9 C 0.000000 -0.000017 4.873342 0.505223 0.000000 0.000000 10 C 0.000003 0.000233 0.505223 4.572001 0.000000 0.000001 11 C 0.626595 -0.081230 0.000000 0.000000 4.913093 0.461538 12 C -0.087545 0.465856 0.000000 0.000001 0.461538 4.560195 13 H 0.000148 0.019161 0.002379 -0.012234 0.000053 -0.000002 14 H 0.000001 0.000001 -0.018882 0.002247 0.000000 0.000000 15 H 0.389396 0.002719 0.000000 0.000000 -0.018715 0.002735 16 C 0.000000 0.000013 -0.040890 0.521029 0.000000 0.000000 17 C 0.002745 -0.055371 0.000000 0.000000 -0.051652 0.522210 18 H 0.000000 0.000000 0.395923 -0.025822 0.000000 0.000000 19 H -0.018708 0.002719 0.000000 0.000000 0.389396 -0.025353 20 C 0.000000 -0.000022 0.001285 -0.057942 0.000000 0.000001 21 C -0.000059 -0.001317 0.000000 0.000000 0.002923 -0.057947 22 H 0.000000 0.000000 -0.001627 -0.030622 0.000000 0.000000 23 H -0.000004 0.002168 0.000000 0.000000 -0.002454 -0.026322 24 N 0.000000 -0.000705 0.000073 -0.001320 0.000000 -0.000022 25 C 0.000000 0.000000 -0.000036 0.002925 0.000000 0.000000 26 N -0.000002 -0.010191 0.000000 -0.000009 -0.000052 -0.006493 27 C 0.000001 0.000073 0.000000 0.000000 -0.000036 0.001285 28 C 0.000000 -0.000022 0.000002 -0.000018 0.000000 -0.000003 29 C 0.000000 0.000000 0.000001 -0.000060 0.000000 0.000000 30 C 0.000000 0.000233 0.000000 0.000001 0.000003 0.000110 31 C 0.000000 -0.000017 0.000000 0.000000 0.000000 -0.000101 32 H 0.000053 0.019158 0.000000 0.000032 0.000148 -0.001503 33 H 0.000000 0.000000 -0.000001 -0.000112 0.000000 0.000000 34 H 0.000000 0.000001 0.000000 0.000000 0.000001 -0.000036 35 C 0.000000 0.000013 0.000000 0.000001 0.000000 0.000008 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.003286 0.000160 0.000462 -0.000100 -0.000127 -0.000054 2 C -0.012228 -0.025820 -0.000112 0.001725 0.000001 0.002248 3 C -0.001505 -0.000036 -0.025348 0.000008 0.003130 0.000001 4 H -0.000017 0.001570 0.001752 0.000001 0.000003 -0.000003 5 N 0.328936 0.002687 0.000000 -0.048186 0.000006 0.002688 6 C 0.002378 0.395909 -0.000001 0.002430 0.000000 -0.018887 7 C 0.000148 0.000001 0.389396 0.000000 0.002745 0.000000 8 N 0.019161 0.000001 0.002719 0.000013 -0.055371 0.000000 9 C 0.002379 -0.018882 0.000000 -0.040890 0.000000 0.395923 10 C -0.012234 0.002247 0.000000 0.521029 0.000000 -0.025822 11 C 0.000053 0.000000 -0.018715 0.000000 -0.051652 0.000000 12 C -0.000002 0.000000 0.002735 0.000000 0.522210 0.000000 13 H 0.267197 -0.000040 -0.000003 -0.003288 -0.000088 -0.000040 14 H -0.000040 0.485110 0.000000 -0.000054 0.000000 -0.000787 15 H -0.000003 0.000000 0.501876 0.000000 -0.000053 0.000000 16 C -0.003288 -0.000054 0.000000 4.951585 0.000000 0.000159 17 C -0.000088 0.000000 -0.000053 0.000000 4.951223 0.000000 18 H -0.000040 -0.000787 0.000000 0.000159 0.000000 0.485136 19 H -0.000001 0.000000 -0.000352 0.000000 0.000462 0.000000 20 C -0.001507 0.000001 0.000000 0.522435 0.000000 -0.000036 21 C 0.000032 0.000000 0.000000 0.000000 0.521223 0.000000 22 H -0.000017 -0.000003 0.000000 0.396709 0.000000 0.001570 23 H 0.000000 0.000000 -0.000004 0.000000 0.396675 0.000000 24 N 0.019168 0.000000 0.000000 -0.055365 0.000013 0.000001 25 C 0.000148 0.000000 0.000000 -0.051667 0.000000 0.000001 26 N -0.000048 0.000000 0.000000 0.000007 -0.048163 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 -0.040900 0.000000 28 C -0.000002 0.000000 0.000000 0.003129 0.000008 0.000000 29 C 0.000053 0.000000 0.000000 0.002744 0.000000 0.000000 30 C 0.000032 0.000000 0.000000 0.000001 0.001721 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.002429 0.000000 32 H 0.005142 0.000000 -0.000001 -0.000088 -0.003287 0.000000 33 H -0.000003 0.000000 0.000000 0.000462 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000161 0.000000 35 C -0.000088 0.000000 0.000000 -0.000127 -0.000100 0.000000 36 H -0.000001 0.000000 0.000000 -0.000053 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 -0.000054 0.000000 38 H 0.000000 0.000000 0.000000 0.000003 0.000001 0.000000 19 20 21 22 23 24 1 C -0.000053 0.000008 0.000001 0.000001 0.000003 0.000013 2 C 0.000000 0.000110 0.000001 -0.000094 0.000000 0.000233 3 C 0.002734 -0.000003 -0.000017 0.000000 -0.000084 -0.000022 4 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 -0.006504 -0.000009 0.002472 0.000000 -0.010194 6 C 0.000000 -0.000101 0.000000 0.000036 0.000000 -0.000017 7 C -0.018708 0.000000 -0.000059 0.000000 -0.000004 0.000000 8 N 0.002719 -0.000022 -0.001317 0.000000 0.002168 -0.000705 9 C 0.000000 0.001285 0.000000 -0.001627 0.000000 0.000073 10 C 0.000000 -0.057942 0.000000 -0.030622 0.000000 -0.001320 11 C 0.389396 0.000000 0.002923 0.000000 -0.002454 0.000000 12 C -0.025353 0.000001 -0.057947 0.000000 -0.026322 -0.000022 13 H -0.000001 -0.001507 0.000032 -0.000017 0.000000 0.019168 14 H 0.000000 0.000001 0.000000 -0.000003 0.000000 0.000000 15 H -0.000352 0.000000 0.000000 0.000000 -0.000004 0.000000 16 C 0.000000 0.522435 0.000000 0.396709 0.000000 -0.055365 17 C 0.000462 0.000000 0.521223 0.000000 0.396675 0.000013 18 H 0.000000 -0.000036 0.000000 0.001570 0.000000 0.000001 19 H 0.501868 0.000000 -0.000112 0.000000 0.001752 0.000000 20 C 0.000000 4.559849 0.000001 -0.026325 0.000000 0.465759 21 C -0.000112 0.000001 4.572251 0.000000 -0.030624 0.000233 22 H 0.000000 -0.026325 0.000000 0.508360 0.000000 0.002168 23 H 0.001752 0.000000 -0.030624 0.000000 0.508322 0.000000 24 N 0.000000 0.465759 0.000233 0.002168 0.000000 7.070162 25 C 0.000000 0.461323 0.000000 -0.002463 0.000000 -0.081180 26 N 0.000000 0.000048 0.360293 0.000000 0.002472 -0.010202 27 C -0.000001 0.000000 0.505204 0.000000 -0.001627 -0.000017 28 C 0.000000 -0.103944 0.000110 -0.000084 0.000000 0.465788 29 C 0.000000 -0.087517 0.000003 -0.000003 0.000000 -0.081186 30 C 0.000000 -0.000018 -0.098132 0.000000 -0.000094 -0.001319 31 C 0.000000 0.000002 -0.074043 0.000000 0.000036 0.000073 32 H -0.000003 -0.000002 -0.012234 0.000000 -0.000017 0.019167 33 H 0.000000 -0.025334 0.000000 0.001751 0.000000 0.002717 34 H 0.000000 0.000000 -0.025816 0.000000 0.001570 0.000000 35 C 0.000000 0.003130 0.001724 0.000003 0.000001 -0.055392 36 H 0.000000 0.002734 0.000000 -0.000004 0.000000 0.002717 37 H 0.000000 0.000000 0.002248 0.000000 -0.000003 0.000001 38 H 0.000000 -0.000084 -0.000094 0.000000 0.000000 0.002169 25 26 27 28 29 30 1 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 2 C 0.000003 -0.000009 0.000000 0.000001 0.000000 0.000000 3 C 0.000000 0.000048 0.000002 0.000001 0.000000 0.000001 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N -0.000052 -0.000116 0.000000 0.000048 -0.000002 -0.000009 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 -0.000002 0.000001 0.000000 0.000000 0.000000 8 N 0.000000 -0.010191 0.000073 -0.000022 0.000000 0.000233 9 C -0.000036 0.000000 0.000000 0.000002 0.000001 0.000000 10 C 0.002925 -0.000009 0.000000 -0.000018 -0.000060 0.000001 11 C 0.000000 -0.000052 -0.000036 0.000000 0.000000 0.000003 12 C 0.000000 -0.006493 0.001285 -0.000003 0.000000 0.000110 13 H 0.000148 -0.000048 0.000000 -0.000002 0.000053 0.000032 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.051667 0.000007 0.000000 0.003129 0.002744 0.000001 17 C 0.000000 -0.048163 -0.040900 0.000008 0.000000 0.001721 18 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 20 C 0.461323 0.000048 0.000000 -0.103944 -0.087517 -0.000018 21 C 0.000000 0.360293 0.505204 0.000110 0.000003 -0.098132 22 H -0.002463 0.000000 0.000000 -0.000084 -0.000003 0.000000 23 H 0.000000 0.002472 -0.001627 0.000000 0.000000 -0.000094 24 N -0.081180 -0.010202 -0.000017 0.465788 -0.081186 -0.001319 25 C 4.913133 -0.000002 0.000000 -0.087527 0.626687 -0.000060 26 N -0.000002 6.985790 -0.077485 -0.006502 -0.000052 0.360480 27 C 0.000000 -0.077485 4.873153 -0.000101 0.000000 -0.074003 28 C -0.087527 -0.006502 -0.000101 4.559830 0.461322 -0.057940 29 C 0.626687 -0.000052 0.000000 0.461322 4.913111 0.002925 30 C -0.000060 0.360480 -0.074003 -0.057940 0.002925 4.571851 31 C 0.000001 -0.077461 0.591535 0.001285 -0.000036 0.505217 32 H 0.000053 0.328949 0.002381 -0.001505 0.000148 -0.012238 33 H 0.389397 0.000000 0.000000 0.002735 -0.018716 0.000000 34 H 0.000000 0.002690 0.395912 0.000001 0.000000 0.002248 35 C 0.002745 -0.048182 0.002430 0.522449 -0.051669 0.521030 36 H -0.018708 0.000000 0.000000 -0.025341 0.389397 -0.000112 37 H 0.000000 0.002690 -0.018903 -0.000036 0.000001 -0.025819 38 H -0.000003 0.002472 0.000036 -0.026331 -0.002461 -0.030617 31 32 33 34 35 36 1 C 0.000000 -0.000088 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000032 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 -0.000048 0.000000 0.000000 0.000006 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000053 0.000000 0.000000 0.000000 0.000000 8 N -0.000017 0.019158 0.000000 0.000001 0.000013 0.000000 9 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 10 C 0.000000 0.000032 -0.000112 0.000000 0.000001 0.000000 11 C 0.000000 0.000148 0.000000 0.000001 0.000000 0.000000 12 C -0.000101 -0.001503 0.000000 -0.000036 0.000008 0.000000 13 H 0.000000 0.005142 -0.000003 0.000000 -0.000088 -0.000001 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 -0.000088 0.000462 0.000000 -0.000127 -0.000053 17 C 0.002429 -0.003287 0.000000 0.000161 -0.000100 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 20 C 0.000002 -0.000002 -0.025334 0.000000 0.003130 0.002734 21 C -0.074043 -0.012234 0.000000 -0.025816 0.001724 0.000000 22 H 0.000000 0.000000 0.001751 0.000000 0.000003 -0.000004 23 H 0.000036 -0.000017 0.000000 0.001570 0.000001 0.000000 24 N 0.000073 0.019167 0.002717 0.000000 -0.055392 0.002717 25 C 0.000001 0.000053 0.389397 0.000000 0.002745 -0.018708 26 N -0.077461 0.328949 0.000000 0.002690 -0.048182 0.000000 27 C 0.591535 0.002381 0.000000 0.395912 0.002430 0.000000 28 C 0.001285 -0.001505 0.002735 0.000001 0.522449 -0.025341 29 C -0.000036 0.000148 -0.018716 0.000000 -0.051669 0.389397 30 C 0.505217 -0.012238 0.000000 0.002248 0.521030 -0.000112 31 C 4.873392 0.002382 0.000000 -0.018897 -0.040904 -0.000001 32 H 0.002382 0.267230 -0.000001 -0.000040 -0.003289 -0.000003 33 H 0.000000 -0.000001 0.501792 0.000000 -0.000053 -0.000352 34 H -0.018897 -0.000040 0.000000 0.485149 -0.000054 0.000000 35 C -0.040904 -0.003289 -0.000053 -0.000054 4.951623 0.000462 36 H -0.000001 -0.000003 -0.000352 0.000000 0.000462 0.501787 37 H 0.395926 -0.000040 0.000000 -0.000789 0.000160 0.000000 38 H -0.001627 -0.000017 -0.000004 -0.000003 0.396695 0.001752 37 38 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 N 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000001 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000003 17 C -0.000054 0.000001 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 C 0.000000 -0.000084 21 C 0.002248 -0.000094 22 H 0.000000 0.000000 23 H -0.000003 0.000000 24 N 0.000001 0.002169 25 C 0.000000 -0.000003 26 N 0.002690 0.002472 27 C -0.018903 0.000036 28 C -0.000036 -0.026331 29 C 0.000001 -0.002461 30 C -0.025819 -0.030617 31 C 0.395926 -0.001627 32 H -0.000040 -0.000017 33 H 0.000000 -0.000004 34 H -0.000789 -0.000003 35 C 0.000160 0.396695 36 H 0.000000 0.001752 37 H 0.485176 0.001570 38 H 0.001570 0.508374 Mulliken atomic charges: 1 1 C -0.202213 2 C 0.334088 3 C 0.292351 4 H 0.148237 5 N -0.760861 6 C -0.158899 7 C -0.154784 8 N -0.753268 9 C -0.159155 10 C 0.334417 11 C -0.154762 12 C 0.292321 13 H 0.389572 14 H 0.157935 15 H 0.145648 16 C -0.202623 17 C -0.202216 18 H 0.157904 19 H 0.145655 20 C 0.292652 21 C 0.334159 22 H 0.148174 23 H 0.148235 24 N -0.753514 25 C -0.154718 26 N -0.760975 27 C -0.158938 28 C 0.292646 29 C -0.154691 30 C 0.334508 31 C -0.159189 32 H 0.389531 33 H 0.145721 34 H 0.157904 35 C -0.202621 36 H 0.145726 37 H 0.157872 38 H 0.148172 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053977 2 C 0.334088 3 C 0.292351 5 N -0.371289 6 C -0.000964 7 C -0.009136 8 N -0.753268 9 C -0.001251 10 C 0.334417 11 C -0.009107 12 C 0.292321 16 C -0.054449 17 C -0.053981 20 C 0.292652 21 C 0.334159 24 N -0.753514 25 C -0.008997 26 N -0.371445 27 C -0.001035 28 C 0.292646 29 C -0.008965 30 C 0.334508 31 C -0.001317 35 C -0.054449 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 7577.0000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= 0.0028 Z= 0.0000 Tot= 0.0033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.7108 YY= -113.7658 ZZ= -147.2634 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.8692 YY= 7.8142 ZZ= -25.6834 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0328 YYY= 0.1179 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0629 XXZ= 0.0000 XZZ= -0.0009 YZZ= 0.0019 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4462.0233 YYYY= -4595.1236 ZZZZ= -149.5379 XXXY= 0.0236 XXXZ= 0.0000 YYYX= 0.0252 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1459.0285 XXZZ= -994.8675 YYZZ= -985.2204 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0085 N-N= 1.858957597770D+03 E-N=-6.003691836819D+03 KE= 9.745382536390D+02 Symmetry A' KE= 9.448751370316D+02 Symmetry A" KE= 2.966311660734D+01 1\1\GINC-VIVI\FOpt\RMP2-FC\4-31G**\C20H14N4\LMC\08-May-2014\0\\#rhf 4- 31G** MP2 scf=direct opt\\Porphirine\\0,1\C,0.0192366405,0.,0.05383628 33\C,0.0330939989,0.,1.4448082837\C,1.1282402858,0.,-0.7927405679\H,-0 .9595800372,0.,-0.41189416\N,1.156570469,0.,2.2272855951\C,-1.08605803 07,0.,2.3331207202\C,1.0187793343,0.,-2.2408227695\N,2.4348865157,0.,- 0.3885756025\C,-0.6064495208,0.,3.6172936328\C,0.8210373598,0.,3.55451 02566\C,2.2898191851,0.,-2.7156360293\C,3.15648826,0.,-1.5504900259\H, 2.10796442,0.,1.8720432277\H,-2.1163406592,0.,2.014687955\H,0.09454581 54,0.,-2.7985660395\C,1.7225298269,0.,4.6141563842\C,4.5489827005,0.,- 1.638085348\H,-1.1757446533,0.,4.5331402775\H,2.6221395852,0.,-3.74271 81107\C,3.1148610664,0.,4.5263056271\C,5.4503612206,0.,-0.5785880743\H ,1.2887350266,0.,5.6075409558\H,4.9828411965,0.,-2.6314831718\N,3.8366 642504,0.,3.3644733958\C,3.9815650771,0.,5.6917324903\N,5.115038842,0. ,0.7489153868\C,6.8777256465,0.,-0.6411488014\C,5.1432825387,0.,3.7689 396946\C,5.2525882723,0.,5.2171187309\C,6.2383983924,0.,1.5314494878\C ,7.3573304903,0.,0.6429755503\H,4.1636857744,0.,1.1042850616\H,3.64924 92039,0.,6.7187886977\H,7.4472840133,0.,-1.5568261428\C,6.2522292191,0 .,2.9225327675\H,6.1768162619,0.,5.7749070142\H,8.3876914589,0.,0.9611 067664\H,7.2310304705,0.,3.3883902037\\Version=EM64L-G09RevA.01\State= 1-A'\HF=-982.290358\MP2=-985.6210607\RMSD=3.285e-09\RMSF=1.405e-04\Dip ole=-0.0012665,0.,-0.0017123\PG=CS [SG(C20H14N4)]\\@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 1 days 13 hours 47 minutes 23.0 seconds. File lengths (MBytes): RWF= 43448 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Thu May 8 20:11:40 2014. Initial command: /usr/local/g09/l1.exe /tmp/Gau-2633.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= 5603. 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 8-May-2014 ****************************************** %chk=021-porfirina Default route: MaxDisk=10GB -------------------------------------------------------- #PBE1PBE TD(NStates=15) 6-31G** geom=allcheck guess=read -------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,74=-13,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=2,108=15/1; 9/41=15,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Thu May 8 20:11:40 2014, MaxMem= 0 cpu: 0.1 (Enter /usr/local/g09/l101.exe) ---------- Porphirine ---------- Redundant internal coordinates taken from checkpoint file: 021-porfirina.chk Charge = 0 Multiplicity = 1 C,0,0.0192366405,0.,0.0538362833 C,0,0.0330939989,0.,1.4448082837 C,0,1.1282402858,0.,-0.7927405679 H,0,-0.9595800372,0.,-0.41189416 N,0,1.156570469,0.,2.2272855951 C,0,-1.0860580307,0.,2.3331207202 C,0,1.0187793343,0.,-2.2408227695 N,0,2.4348865157,0.,-0.3885756025 C,0,-0.6064495208,0.,3.6172936328 C,0,0.8210373598,0.,3.5545102566 C,0,2.2898191851,0.,-2.7156360293 C,0,3.15648826,0.,-1.5504900259 H,0,2.10796442,0.,1.8720432277 H,0,-2.1163406592,0.,2.014687955 H,0,0.0945458154,0.,-2.7985660395 C,0,1.7225298269,0.,4.6141563842 C,0,4.5489827005,0.,-1.638085348 H,0,-1.1757446533,0.,4.5331402775 H,0,2.6221395852,0.,-3.7427181107 C,0,3.1148610664,0.,4.5263056271 C,0,5.4503612206,0.,-0.5785880743 H,0,1.2887350266,0.,5.6075409558 H,0,4.9828411965,0.,-2.6314831718 N,0,3.8366642504,0.,3.3644733958 C,0,3.9815650771,0.,5.6917324903 N,0,5.115038842,0.,0.7489153868 C,0,6.8777256465,0.,-0.6411488014 C,0,5.1432825387,0.,3.7689396946 C,0,5.2525882723,0.,5.2171187309 C,0,6.2383983924,0.,1.5314494878 C,0,7.3573304903,0.,0.6429755503 H,0,4.1636857744,0.,1.1042850616 H,0,3.6492492039,0.,6.7187886977 H,0,7.4472840133,0.,-1.5568261428 C,0,6.2522292191,0.,2.9225327675 H,0,6.1768162619,0.,5.7749070142 H,0,8.3876914589,0.,0.9611067664 H,0,7.2310304705,0.,3.3883902037 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 1 14 12 12 14 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 NucSpn= 0 0 0 1 2 0 0 2 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.4037610 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 1 1 12 12 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 0 1 1 0 AtZEff= -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 1 1 14 12 14 12 12 12 12 AtmWgt= 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 1 1 2 0 2 0 0 0 0 AtZEff= -3.6000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.4037610 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 Atom 31 32 33 34 35 36 37 38 IAtWgt= 12 1 1 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Thu May 8 20:11:40 2014, MaxMem= 67108864 cpu: 0.4 (Enter /usr/local/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019237 0.000000 0.053836 2 6 0 0.033094 0.000000 1.444808 3 6 0 1.128240 0.000000 -0.792741 4 1 0 -0.959580 0.000000 -0.411894 5 7 0 1.156570 0.000000 2.227286 6 6 0 -1.086058 0.000000 2.333121 7 6 0 1.018779 0.000000 -2.240823 8 7 0 2.434887 0.000000 -0.388576 9 6 0 -0.606450 0.000000 3.617294 10 6 0 0.821037 0.000000 3.554510 11 6 0 2.289819 0.000000 -2.715636 12 6 0 3.156488 0.000000 -1.550490 13 1 0 2.107964 0.000000 1.872043 14 1 0 -2.116341 0.000000 2.014688 15 1 0 0.094546 0.000000 -2.798566 16 6 0 1.722530 0.000000 4.614156 17 6 0 4.548983 0.000000 -1.638085 18 1 0 -1.175745 0.000000 4.533140 19 1 0 2.622140 0.000000 -3.742718 20 6 0 3.114861 0.000000 4.526306 21 6 0 5.450361 0.000000 -0.578588 22 1 0 1.288735 0.000000 5.607541 23 1 0 4.982841 0.000000 -2.631483 24 7 0 3.836664 0.000000 3.364473 25 6 0 3.981565 0.000000 5.691732 26 7 0 5.115039 0.000000 0.748915 27 6 0 6.877726 0.000000 -0.641149 28 6 0 5.143283 0.000000 3.768940 29 6 0 5.252588 0.000000 5.217119 30 6 0 6.238398 0.000000 1.531449 31 6 0 7.357330 0.000000 0.642976 32 1 0 4.163686 0.000000 1.104285 33 1 0 3.649249 0.000000 6.718789 34 1 0 7.447284 0.000000 -1.556826 35 6 0 6.252229 0.000000 2.922533 36 1 0 6.176816 0.000000 5.774907 37 1 0 8.387691 0.000000 0.961107 38 1 0 7.231030 0.000000 3.388390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391041 0.000000 3 C 1.395199 2.491178 0.000000 4 H 1.083968 2.105409 2.122272 0.000000 5 N 2.453041 1.369113 3.020159 3.382804 0.000000 6 C 2.533143 1.428846 3.830682 2.747927 2.245124 7 C 2.502907 3.815161 1.452213 2.694232 4.470233 8 N 2.455828 3.021573 1.367726 3.394547 2.911498 9 C 3.617971 2.264665 4.738940 4.044633 2.245075 10 C 3.591323 2.252043 4.358092 4.347754 1.368981 11 C 3.581274 4.733086 2.246507 3.983192 5.071166 12 C 3.523664 4.327517 2.165173 4.270646 4.274489 13 H 2.769235 2.118400 2.839178 3.824421 1.015553 14 H 2.899246 2.223698 4.290566 2.688196 3.279809 15 H 2.853396 4.243819 2.256515 2.609096 5.136836 16 C 4.868031 3.591512 5.439459 5.696920 2.453052 17 C 4.835411 5.467859 3.523647 5.643386 5.142913 18 H 4.635962 3.316487 5.802875 4.949757 3.279735 19 H 4.603143 5.797723 3.306675 4.891125 6.147263 20 C 5.439290 4.358086 5.677932 6.402100 3.019999 21 C 5.467822 5.782812 4.327423 6.412108 5.129285 22 H 5.696952 4.347985 6.402294 6.425614 3.382838 23 H 5.643431 6.412188 4.270705 6.343417 6.184495 24 N 5.053026 4.260547 4.961652 6.104499 2.911374 25 C 6.891003 5.798861 7.084480 7.852972 4.470233 26 N 5.142989 5.129369 4.274490 6.184535 4.225524 27 C 6.893611 7.155431 5.751483 7.840658 6.399963 28 C 6.329126 5.613877 6.076964 7.397588 4.274409 29 C 7.351697 6.439988 7.288941 8.383127 5.071140 30 C 6.392285 6.205909 5.613873 7.455701 5.129246 31 C 7.361705 7.367997 6.392405 8.383540 6.399958 32 H 4.275500 4.144604 3.579474 5.342907 3.209965 33 H 7.589373 6.394642 7.923292 8.490462 5.136832 34 H 7.600666 7.998751 6.365072 8.484470 7.341156 35 C 6.861459 6.392285 6.329180 7.945351 5.142870 36 H 8.405143 7.516321 8.283847 9.444822 6.147234 37 H 8.417492 8.368588 7.468307 9.447572 7.341139 38 H 7.945390 7.455723 7.397696 9.029300 6.184434 6 7 8 9 10 6 C 0.000000 7 C 5.035007 0.000000 8 N 4.450245 2.331562 0.000000 9 C 1.370812 6.079383 5.029584 0.000000 10 C 2.264687 5.798706 4.260567 1.428867 0.000000 11 C 6.073425 1.356831 2.331578 6.963790 6.439880 12 C 5.751663 2.246410 1.367755 6.392628 5.613854 13 H 3.227131 4.254643 2.284136 3.227064 2.118225 14 H 1.078370 5.285674 5.146780 2.201844 3.316511 15 H 5.265742 1.079484 3.359352 6.454041 6.394480 16 C 3.618189 6.891009 5.053195 2.533354 1.391236 17 C 6.893777 3.581289 2.455744 7.361894 6.392232 18 H 2.201847 7.120570 6.104092 1.078365 2.223703 19 H 7.118044 2.196919 3.359365 8.037012 7.516217 20 C 4.738964 7.084320 4.961696 3.830725 2.491187 21 C 7.155615 4.733069 3.021455 7.368201 6.205896 22 H 4.044931 7.853005 6.104677 2.748237 2.105630 23 H 7.840844 3.983265 3.394511 8.383757 7.455677 24 N 5.029601 6.273741 4.006290 4.450301 3.021609 25 C 6.079562 8.467794 6.273943 5.035194 3.815318 26 N 6.400259 5.071280 2.911546 6.400236 5.129309 27 C 8.501066 6.073402 4.450013 8.610877 7.367973 28 C 6.392672 7.288949 4.961889 5.751732 4.327561 29 C 6.963898 8.575898 6.274014 6.073530 4.733171 30 C 7.368198 6.440067 4.260657 7.155605 5.782783 31 C 8.610888 6.963729 5.029369 8.501080 7.155429 32 H 5.391646 4.591316 2.284158 5.391605 4.144503 33 H 6.454240 9.337773 7.210361 5.265951 4.243989 34 H 9.378146 6.464791 5.146741 9.572572 8.368566 35 C 7.361920 7.351819 5.053271 6.893777 5.467837 36 H 8.037116 9.531908 7.210448 7.118145 5.797804 37 H 9.572583 8.034502 6.103895 9.378161 7.998750 38 H 8.383767 8.383323 6.104791 7.840822 6.412145 11 12 13 14 15 11 C 0.000000 12 C 1.452130 0.000000 13 H 4.591282 3.579544 0.000000 14 H 6.464535 6.365000 4.226713 0.000000 15 H 2.196839 3.306537 5.086103 5.296738 0.000000 16 C 7.351712 6.329226 2.769069 4.636180 7.589386 17 C 2.502985 1.395247 4.275462 7.600611 4.603121 18 H 8.034606 7.468521 4.226604 2.688368 7.440938 19 H 1.079507 2.256411 5.638255 7.456602 2.698176 20 C 7.288787 6.076938 2.838829 5.802904 7.923134 21 C 3.815233 2.491274 4.144540 7.998754 5.797677 22 H 8.383164 7.397696 3.824275 4.950064 8.490508 23 H 2.694337 2.122289 5.342908 8.484414 4.891150 24 N 6.273792 4.961805 2.283802 6.104112 7.210167 25 C 8.575888 7.289070 4.254457 7.120752 9.337777 26 N 4.470457 3.020461 3.209971 7.341323 6.147355 27 C 5.035115 3.830732 5.391359 9.377990 7.118004 28 C 7.084630 5.678352 3.579298 7.468569 8.283832 29 C 8.467975 7.084784 4.591099 8.034717 9.531873 30 C 5.799053 4.358500 4.144453 8.368703 7.516379 31 C 6.079469 4.739026 5.391331 9.572463 8.036930 32 H 4.254782 2.839415 2.194412 6.345673 5.638275 33 H 9.531863 8.283947 5.085912 7.441142 10.159525 34 H 5.286046 4.290800 6.345509 10.208753 7.456854 35 C 6.891273 5.439811 4.275331 8.417669 8.405239 36 H 9.337991 7.923624 5.638076 9.105806 10.511824 37 H 7.120568 5.802896 6.345453 10.556738 9.105570 38 H 7.853324 6.402689 5.342763 9.447772 9.444990 16 17 18 19 20 16 C 0.000000 17 C 6.861440 0.000000 18 H 2.899407 8.417632 0.000000 19 H 8.405156 2.853455 9.105699 0.000000 20 C 1.395100 6.329014 4.290611 8.283690 0.000000 21 C 6.392286 1.391049 8.368694 4.243885 5.613778 22 H 1.083970 7.945333 2.688493 9.444856 2.122217 23 H 7.945371 1.084008 9.447752 2.609168 7.397519 24 N 2.455865 5.053018 5.146846 7.210218 1.367792 25 C 2.502880 7.351748 5.285847 9.531888 1.452376 26 N 5.142879 2.453200 7.341275 5.137053 4.274270 27 C 7.361676 2.533165 9.572442 5.265904 6.392318 28 C 3.523626 5.439587 6.365069 7.923457 2.165201 29 C 3.581184 6.891218 6.464618 9.337984 2.246575 30 C 5.467737 3.591668 7.998729 6.394855 4.327314 31 C 6.893566 3.618018 9.377993 6.454172 5.751417 32 H 4.275329 2.769305 6.345594 5.086237 3.579142 33 H 2.853371 8.405169 5.296945 10.511807 2.256668 34 H 8.417472 2.899440 10.556719 5.297183 7.468225 35 C 4.835263 4.868294 7.600582 7.589672 3.523516 36 H 4.603044 7.589618 7.456684 10.159769 3.306747 37 H 7.600602 4.635891 10.208758 7.440938 6.365012 38 H 5.643233 5.697266 8.484357 8.490853 4.270562 21 22 23 24 25 21 C 0.000000 22 H 7.455691 0.000000 23 H 2.105458 9.029282 0.000000 24 N 4.260487 3.394598 6.104524 0.000000 25 C 6.440053 2.694146 8.383226 2.331766 0.000000 26 N 1.369199 6.184403 3.382983 2.911251 5.071115 27 C 1.428735 8.383492 2.748094 5.029221 6.963701 28 C 4.358359 4.270596 6.402433 1.367788 2.246491 29 C 5.799080 3.983034 7.853236 2.331767 1.356745 30 C 2.252390 6.411996 4.348153 3.021308 4.732996 31 C 2.264674 7.840584 4.044784 4.449904 6.073363 32 H 2.118395 5.342720 3.824523 2.283724 4.591061 33 H 7.516363 2.609003 9.444896 3.359547 1.079481 34 H 2.223657 9.447533 2.688562 6.103750 8.034476 35 C 3.591774 5.643186 5.697231 2.455660 3.581115 36 H 6.394891 4.890946 8.490758 3.359539 2.196826 37 H 3.316409 8.484370 4.949718 5.146651 6.464733 38 H 4.348298 6.343146 6.425981 3.394450 3.983015 26 27 28 29 30 26 N 0.000000 27 C 2.244848 0.000000 28 C 3.020156 4.738900 0.000000 29 C 4.470320 6.079504 1.452298 0.000000 30 C 1.369049 2.264712 2.491112 3.815230 0.000000 31 C 2.244793 1.370765 3.830621 5.035149 1.428774 32 H 1.015559 3.226849 2.839013 4.254540 2.118231 33 H 6.147189 8.036899 3.306621 2.196750 5.797601 34 H 3.279605 1.078361 5.802776 7.120605 3.316452 35 C 2.453123 3.618159 1.395051 2.502880 1.391152 36 H 5.136922 6.454227 2.256567 1.079502 4.243904 37 H 3.279524 2.201640 4.290701 5.286068 2.223680 38 H 3.382935 4.044998 2.122147 2.694157 2.105599 31 32 33 34 35 31 C 0.000000 32 H 3.226790 0.000000 33 H 7.117961 5.638022 0.000000 34 H 2.201640 4.226527 9.105541 0.000000 35 C 2.533304 2.769122 4.602941 4.636034 0.000000 36 H 5.265960 5.086001 2.698056 7.440995 2.853371 37 H 1.078356 4.226432 7.456791 2.687816 2.899550 38 H 2.748318 3.824361 4.890880 4.949942 1.084009 36 37 38 36 H 0.000000 37 H 5.297230 0.000000 38 H 2.608990 2.688786 0.000000 Stoichiometry C20H14N4 Framework group CS[SG(C20H14N4)] Deg. of freedom 73 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417700 -2.433967 0.000000 2 6 0 2.891391 -1.126063 0.000000 3 6 0 1.082592 -2.839018 0.000000 4 1 0 3.171701 -3.212728 0.000000 5 7 0 2.112697 0.000039 0.000000 6 6 0 4.250609 -0.685465 0.000000 7 6 0 0.678480 -4.233872 0.000000 8 7 0 -0.000059 -2.003230 0.000000 9 6 0 4.250620 0.685347 0.000000 10 6 0 2.891391 1.125980 0.000000 11 6 0 -0.678351 -4.233964 0.000000 12 6 0 -1.082581 -2.839231 0.000000 13 1 0 1.097144 0.000123 0.000000 14 1 0 5.104359 -1.344245 0.000000 15 1 0 1.349154 -5.079733 0.000000 16 6 0 2.417626 2.434065 0.000000 17 6 0 -2.417711 -2.434085 0.000000 18 1 0 5.104369 1.344123 0.000000 19 1 0 -1.349022 -5.079857 0.000000 20 6 0 1.082560 2.838914 0.000000 21 6 0 -2.891421 -1.126180 0.000000 22 1 0 3.171568 3.212886 0.000000 23 1 0 -3.171716 -3.212897 0.000000 24 7 0 -0.000122 2.003060 0.000000 25 6 0 0.678395 4.233922 0.000000 26 7 0 -2.112827 0.000096 0.000000 27 6 0 -4.250457 -0.685381 0.000000 28 6 0 -1.082641 2.839121 0.000000 29 6 0 -0.678350 4.234011 0.000000 30 6 0 -2.891391 1.126210 0.000000 31 6 0 -4.250460 0.685384 0.000000 32 1 0 -1.097268 0.000146 0.000000 33 1 0 1.349053 5.079792 0.000000 34 1 0 -5.104393 -1.343906 0.000000 35 6 0 -2.417637 2.434209 0.000000 36 1 0 -1.349003 5.079913 0.000000 37 1 0 -5.104389 1.343909 0.000000 38 1 0 -3.171579 3.213084 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2687525 0.2649038 0.1334071 Leave Link 202 at Thu May 8 20:11:40 2014, MaxMem= 67108864 cpu: 0.0 (Enter /usr/local/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 320 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 430 basis functions, 770 primitive gaussians, 430 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1858.9575977697 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 8 20:11:41 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T NBF= 320 110 NBsUse= 430 1.00D-06 NBFU= 320 110 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 2406 NPtTot= 307164 NUsed= 324513 NTot= 324545 NSgBfM= 427 427 427 427 427 NAtAll= 38 38. Leave Link 302 at Thu May 8 20:11:42 2014, MaxMem= 67108864 cpu: 3.0 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Thu May 8 20:11:43 2014, MaxMem= 67108864 cpu: 0.4 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 8 20:11:43 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l401.exe) Initial guess read from the checkpoint file: 021-porfirina.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") Virtual (A") (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Thu May 8 20:11:45 2014, MaxMem= 67108864 cpu: 3.6 (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= 902946 IEndB= 902946 NGot= 67108864 MDV= 66407889 LenX= 66407889 LenY= 66222548 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. E= -988.358190629297 DIIS: error= 2.23D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -988.358190629297 IErMin= 1 ErrMin= 2.23D-02 ErrMax= 2.23D-02 EMaxC= 1.00D-01 BMatC= 1.42D-01 BMatP= 1.42D-01 IDIUse=3 WtCom= 7.77D-01 WtEn= 2.23D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.123 Goal= None Shift= 0.000 GapD= 0.123 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.17D-03 MaxDP=6.67D-02 OVMax= 5.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.63D-04 CP: 1.01D+00 E= -988.400108276752 Delta-E= -0.041917647456 Rises=F Damp=T DIIS: error= 1.18D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -988.400108276752 IErMin= 2 ErrMin= 1.18D-02 ErrMax= 1.18D-02 EMaxC= 1.00D-01 BMatC= 3.71D-02 BMatP= 1.42D-01 IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01 Coeff-Com: -0.890D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.785D+00 0.178D+01 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=3.05D-02 DE=-4.19D-02 OVMax= 4.78D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.34D-04 CP: 1.01D+00 1.98D+00 E= -988.435295358738 Delta-E= -0.035187081986 Rises=F Damp=F DIIS: error= 7.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -988.435295358738 IErMin= 3 ErrMin= 7.95D-03 ErrMax= 7.95D-03 EMaxC= 1.00D-01 BMatC= 9.79D-03 BMatP= 3.71D-02 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.95D-02 Coeff-Com: -0.536D+00 0.107D+01 0.468D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.494D+00 0.984D+00 0.510D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.24D-04 MaxDP=1.98D-02 DE=-3.52D-02 OVMax= 4.36D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 1.01D+00 2.08D+00 4.40D-01 E= -988.442987997127 Delta-E= -0.007692638389 Rises=F Damp=F DIIS: error= 2.65D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -988.442987997127 IErMin= 4 ErrMin= 2.65D-03 ErrMax= 2.65D-03 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 9.79D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.65D-02 Coeff-Com: -0.254D+00 0.496D+00 0.327D+00 0.430D+00 Coeff-En: 0.000D+00 0.000D+00 0.124D+00 0.876D+00 Coeff: -0.247D+00 0.483D+00 0.322D+00 0.442D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=7.19D-03 DE=-7.69D-03 OVMax= 1.47D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.72D-05 CP: 1.01D+00 2.06D+00 5.52D-01 4.30D-01 E= -988.444364448955 Delta-E= -0.001376451828 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -988.444364448955 IErMin= 5 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: -0.773D-01 0.150D+00 0.113D+00 0.206D+00 0.608D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.771D-01 0.149D+00 0.113D+00 0.205D+00 0.610D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=6.41D-04 DE=-1.38D-03 OVMax= 1.77D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.28D-06 CP: 1.01D+00 2.07D+00 5.41D-01 4.99D-01 7.11D-01 E= -988.444389633399 Delta-E= -0.000025184444 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -988.444389633399 IErMin= 6 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 2.72D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.754D-02 0.141D-01 0.173D-01 0.464D-01 0.294D+00 0.636D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.336D-01 0.966D+00 Coeff: -0.753D-02 0.140D-01 0.172D-01 0.463D-01 0.294D+00 0.636D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=2.26D-04 DE=-2.52D-05 OVMax= 9.64D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 1.01D+00 2.07D+00 5.44D-01 4.98D-01 7.50D-01 CP: 6.35D-01 E= -988.444392330322 Delta-E= -0.000002696922 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -988.444392330322 IErMin= 7 ErrMin= 4.79D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 4.31D-07 BMatP= 2.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.465D-02 0.525D-03 0.626D-02 0.978D-01 0.347D+00 Coeff-Com: 0.551D+00 Coeff: 0.223D-02-0.465D-02 0.525D-03 0.626D-02 0.978D-01 0.347D+00 Coeff: 0.551D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=6.91D-05 DE=-2.70D-06 OVMax= 3.01D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.68D-07 CP: 1.01D+00 2.07D+00 5.45D-01 4.99D-01 7.58D-01 CP: 7.69D-01 5.88D-01 E= -988.444392741626 Delta-E= -0.000000411305 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -988.444392741626 IErMin= 8 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 4.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.515D-02-0.212D-02-0.334D-02 0.167D-01 0.130D+00 Coeff-Com: 0.330D+00 0.531D+00 Coeff: 0.259D-02-0.515D-02-0.212D-02-0.334D-02 0.167D-01 0.130D+00 Coeff: 0.330D+00 0.531D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=2.59D-05 DE=-4.11D-07 OVMax= 8.75D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.01D+00 2.07D+00 5.46D-01 4.99D-01 7.60D-01 CP: 7.62D-01 6.92D-01 6.94D-01 E= -988.444392806593 Delta-E= -0.000000064967 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -988.444392806593 IErMin= 9 ErrMin= 2.89D-06 ErrMax= 2.89D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 6.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.809D-03-0.160D-02-0.699D-03-0.155D-02 0.795D-03 0.336D-01 Coeff-Com: 0.831D-01 0.174D+00 0.711D+00 Coeff: 0.809D-03-0.160D-02-0.699D-03-0.155D-02 0.795D-03 0.336D-01 Coeff: 0.831D-01 0.174D+00 0.711D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=6.71D-06 DE=-6.50D-08 OVMax= 2.11D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.93D-08 CP: 1.01D+00 2.07D+00 5.46D-01 4.99D-01 7.60D-01 CP: 7.66D-01 6.92D-01 7.23D-01 8.45D-01 E= -988.444392807581 Delta-E= -0.000000000988 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -988.444392807581 IErMin=10 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 6.44D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-04 0.623D-04 0.164D-04-0.335D-03-0.343D-02-0.524D-02 Coeff-Com: -0.191D-01-0.403D-02 0.436D+00 0.596D+00 Coeff: -0.276D-04 0.623D-04 0.164D-04-0.335D-03-0.343D-02-0.524D-02 Coeff: -0.191D-01-0.403D-02 0.436D+00 0.596D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=7.78D-08 MaxDP=3.17D-06 DE=-9.88D-10 OVMax= 8.46D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.01D+00 2.07D+00 5.46D-01 4.99D-01 7.60D-01 CP: 7.69D-01 6.95D-01 7.35D-01 9.83D-01 6.08D-01 E= -988.444392808238 Delta-E= -0.000000000657 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -988.444392808238 IErMin=11 ErrMin= 5.17D-07 ErrMax= 5.17D-07 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 6.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-04 0.895D-04 0.367D-04-0.111D-03-0.181D-02-0.358D-02 Coeff-Com: -0.133D-01-0.878D-02 0.193D+00 0.297D+00 0.537D+00 Coeff: -0.433D-04 0.895D-04 0.367D-04-0.111D-03-0.181D-02-0.358D-02 Coeff: -0.133D-01-0.878D-02 0.193D+00 0.297D+00 0.537D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=8.45D-07 DE=-6.57D-10 OVMax= 5.64D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.01D+00 2.07D+00 5.46D-01 4.99D-01 7.60D-01 CP: 7.69D-01 6.95D-01 7.37D-01 9.91D-01 6.65D-01 CP: 5.35D-01 E= -988.444392808238 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -988.444392808238 IErMin=12 ErrMin= 4.43D-07 ErrMax= 4.43D-07 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 2.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04 0.544D-04 0.253D-04-0.512D-05-0.619D-03-0.141D-02 Coeff-Com: -0.594D-02-0.602D-02 0.467D-01 0.880D-01 0.432D+00 0.448D+00 Coeff: -0.269D-04 0.544D-04 0.253D-04-0.512D-05-0.619D-03-0.141D-02 Coeff: -0.594D-02-0.602D-02 0.467D-01 0.880D-01 0.432D+00 0.448D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=4.42D-07 DE= 0.00D+00 OVMax= 2.76D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.69D-09 CP: 1.01D+00 2.07D+00 5.46D-01 4.99D-01 7.60D-01 CP: 7.69D-01 6.94D-01 7.38D-01 9.97D-01 6.58D-01 CP: 7.13D-01 4.63D-01 E= -988.444392808250 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.83D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -988.444392808250 IErMin=13 ErrMin= 2.83D-08 ErrMax= 2.83D-08 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-05 0.104D-04 0.533D-05 0.117D-04-0.534D-04-0.101D-03 Coeff-Com: -0.822D-03-0.136D-02-0.241D-02-0.131D-02 0.946D-01 0.157D+00 Coeff-Com: 0.754D+00 Coeff: -0.526D-05 0.104D-04 0.533D-05 0.117D-04-0.534D-04-0.101D-03 Coeff: -0.822D-03-0.136D-02-0.241D-02-0.131D-02 0.946D-01 0.157D+00 Coeff: 0.754D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.01D-09 MaxDP=7.56D-08 DE=-1.14D-11 OVMax= 2.21D-07 SCF Done: E(RPBE1PBE) = -988.444392808 A.U. after 13 cycles Convg = 0.2013D-08 -V/T = 2.0088 KE= 9.798675916481D+02 PE=-6.012711652301D+03 EE= 2.185442070075D+03 Leave Link 502 at Thu May 8 20:27:07 2014, MaxMem= 67108864 cpu: 1832.5 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.51D-05 Largest core mixing into a valence orbital is 1.67D-05 Range of M.O.s used for correlation: 25 430 NBasis= 430 NAE= 81 NBE= 81 NFC= 24 NFV= 0 NROrb= 406 NOA= 57 NOB= 57 NVA= 349 NVB= 349 Leave Link 801 at Thu May 8 20:27:07 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 13082700000 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') 60 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: 240 roots to seek: 60 dimension of matrix: 39786 Iteration 1 Dimension 60 NMult 60 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 2 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 30 IRICut= 75 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. NMat= 30 NSing= 30. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 2 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. NMat= 30 NSing= 30. New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 6 New state 4 was old state 8 New state 5 was old state 7 New state 6 was old state 5 No map to state 7 No map to state 8 New state 9 was old state 4 New state 10 was old state 9 New state 11 was old state 15 No map to state 12 New state 13 was old state 3 New state 14 was old state 10 New state 15 was old state 11 Excitation Energies [eV] at current iteration: Root 1 : 2.449850905451263 Root 2 : 2.732837251588895 Root 3 : 3.700148250198855 Root 4 : 3.743475652117345 Root 5 : 3.960891474524281 Root 6 : 3.971303713820576 Root 7 : 4.266805862530376 Root 8 : 4.272641838003144 Root 9 : 4.292558202564373 Root 10 : 4.315882446359845 Root 11 : 4.347181167774464 Root 12 : 4.366165979353260 Root 13 : 4.445231215524316 Root 14 : 4.543793176531866 Root 15 : 4.584436878340521 Iteration 2 Dimension 90 NMult 90 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Root 1 not converged, maximum delta is 0.034121592220319 Root 2 not converged, maximum delta is 0.039092568453085 New state 3 was old state 4 Root 3 not converged, maximum delta is 0.104329472630920 New state 4 was old state 3 Root 4 not converged, maximum delta is 0.064476187301482 Root 5 not converged, maximum delta is 0.271179615612591 Root 6 not converged, maximum delta is 0.063145594945235 New state 7 was old state 9 Root 7 not converged, maximum delta is 0.320371735596904 New state 8 was old state 13 Root 8 not converged, maximum delta is 0.130307767168211 New state 9 was old state 10 Root 9 not converged, maximum delta is 0.082024743478645 New state 10 was old state 7 Root 10 not converged, maximum delta is 0.014283301830577 New state 11 was old state 8 Root 11 not converged, maximum delta is 0.014661648752662 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.038099408996873 New state 13 was old state 12 Root 13 not converged, maximum delta is 0.036676019179730 New state 14 was old state 15 Root 14 not converged, maximum delta is 0.075422229448229 New state 15 was old state 14 Root 15 not converged, maximum delta is 0.075406581823577 Excitation Energies [eV] at current iteration: Root 1 : 2.324134577696042 Change is -0.125716327755220 Root 2 : 2.491413650087513 Change is -0.241423601501382 Root 3 : 3.424354041115224 Change is -0.319121611002121 Root 4 : 3.531552740021233 Change is -0.168595510177622 Root 5 : 3.612419411681139 Change is -0.348472062843142 Root 6 : 3.750846483667837 Change is -0.220457230152739 Root 7 : 3.903055433668871 Change is -0.389502768895502 Root 8 : 3.984651603680883 Change is -0.460579611843434 Root 9 : 4.225831058955746 Change is -0.090051387404100 Root 10 : 4.249386928318549 Change is -0.017418934211827 Root 11 : 4.256040350429003 Change is -0.016601487574141 Root 12 : 4.295770063707426 Change is -0.051411104067037 Root 13 : 4.312254331292339 Change is -0.053911648060921 Root 14 : 4.374051377246599 Change is -0.210385501093923 Root 15 : 4.439881463809624 Change is -0.103911712722242 Iteration 3 Dimension 120 NMult 120 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Root 1 not converged, maximum delta is 0.003259327335063 Root 2 not converged, maximum delta is 0.005069097844545 Root 3 not converged, maximum delta is 0.011476910740265 Root 4 not converged, maximum delta is 0.007273020321416 Root 5 not converged, maximum delta is 0.039593404721442 Root 6 not converged, maximum delta is 0.011848484420860 Root 7 not converged, maximum delta is 0.037494598833784 Root 8 not converged, maximum delta is 0.036076392629179 Root 9 not converged, maximum delta is 0.020251360411155 Root 10 not converged, maximum delta is 0.001705283761801 Root 11 not converged, maximum delta is 0.001530290326859 Root 12 not converged, maximum delta is 0.003659126286064 Root 13 not converged, maximum delta is 0.003952114188925 Root 14 not converged, maximum delta is 0.019337636598249 Root 15 not converged, maximum delta is 0.024067447816530 Excitation Energies [eV] at current iteration: Root 1 : 2.320103124371103 Change is -0.004031453324939 Root 2 : 2.486962253610013 Change is -0.004451396477500 Root 3 : 3.410786954704971 Change is -0.013567086410254 Root 4 : 3.525623175958649 Change is -0.005929564062584 Root 5 : 3.583521301643328 Change is -0.028898110037811 Root 6 : 3.743950006920273 Change is -0.006896476747563 Root 7 : 3.887862003669895 Change is -0.015193429998976 Root 8 : 3.962023068800081 Change is -0.022628534880802 Root 9 : 4.218088653362456 Change is -0.007742405593289 Root 10 : 4.248868181670217 Change is -0.000518746648331 Root 11 : 4.255534083682471 Change is -0.000506266746532 Root 12 : 4.293957645140567 Change is -0.001812418566859 Root 13 : 4.310058055072608 Change is -0.002196276219731 Root 14 : 4.365135451647697 Change is -0.008915925598902 Root 15 : 4.433404827367349 Change is -0.006476636442275 Iteration 4 Dimension 150 NMult 150 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Root 1 not converged, maximum delta is 0.001230925419381 Root 2 has converged. Root 3 not converged, maximum delta is 0.002411024803944 Root 4 not converged, maximum delta is 0.001071750576966 Root 5 not converged, maximum delta is 0.002413869656750 Root 6 not converged, maximum delta is 0.004304058102476 Root 7 not converged, maximum delta is 0.002529045213202 Root 8 not converged, maximum delta is 0.004335386595449 Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.001605161073377 Root 15 not converged, maximum delta is 0.005432231216534 Excitation Energies [eV] at current iteration: Root 1 : 2.319880252879994 Change is -0.000222871491109 Root 2 : 2.486798599681759 Change is -0.000163653928254 Root 3 : 3.409945859434017 Change is -0.000841095270953 Root 4 : 3.525333078567225 Change is -0.000290097391425 Root 5 : 3.582623921196712 Change is -0.000897380446617 Root 6 : 3.743191191810615 Change is -0.000758815109658 Root 7 : 3.886890566631584 Change is -0.000971437038311 Root 8 : 3.960887918910609 Change is -0.001135149889472 Root 9 : 4.217758439488382 Change is -0.000330213874075 Root 10 : 4.248842867110429 Change is -0.000025314559789 Root 11 : 4.255515940793688 Change is -0.000018142888783 Root 12 : 4.293831701058980 Change is -0.000125944081588 Root 13 : 4.309878285853658 Change is -0.000179769218950 Root 14 : 4.364650450594722 Change is -0.000485001052975 Root 15 : 4.432820341085825 Change is -0.000584486281524 Iteration 5 Dimension 168 NMult 168 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 18. CISAX will form 18 AO SS matrices at one time. NMat= 18 NSing= 18. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 18. CISAX will form 18 AO SS matrices at one time. NMat= 18 NSing= 18. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001019637094654 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 0.002824799189574 Excitation Energies [eV] at current iteration: Root 1 : 2.319871359156446 Change is -0.000008893723548 Root 2 : 2.486796991289185 Change is -0.000001608392574 Root 3 : 3.409902025336062 Change is -0.000043834097955 Root 4 : 3.525324601271737 Change is -0.000008477295487 Root 5 : 3.582604471445745 Change is -0.000019449750967 Root 6 : 3.743153464264076 Change is -0.000037727546539 Root 7 : 3.886863050978874 Change is -0.000027515652710 Root 8 : 3.960852319259608 Change is -0.000035599651001 Root 9 : 4.217752712735439 Change is -0.000005726752944 Root 10 : 4.248842867110437 Change is 0.000000000000009 Root 11 : 4.255515940793682 Change is -0.000000000000006 Root 12 : 4.293831701058973 Change is -0.000000000000006 Root 13 : 4.309878285853652 Change is -0.000000000000005 Root 14 : 4.364631201836574 Change is -0.000019248758147 Root 15 : 4.432770255864734 Change is -0.000050085221091 Iteration 6 Dimension 172 NMult 172 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.319871359129601 Change is -0.000000000026845 Root 2 : 2.486796991157571 Change is -0.000000000131614 Root 3 : 3.409902025307890 Change is -0.000000000028172 Root 4 : 3.525324601265821 Change is -0.000000000005916 Root 5 : 3.582604471342895 Change is -0.000000000102849 Root 6 : 3.743149965473156 Change is -0.000003498790920 Root 7 : 3.886863050733075 Change is -0.000000000245800 Root 8 : 3.960852319246536 Change is -0.000000000013072 Root 9 : 4.217752712717332 Change is -0.000000000018106 Root 10 : 4.248842867110438 Change is 0.000000000000001 Root 11 : 4.255515940793677 Change is -0.000000000000005 Root 12 : 4.293831701058983 Change is 0.000000000000010 Root 13 : 4.309878285853656 Change is 0.000000000000004 Root 14 : 4.364631201827978 Change is -0.000000000008597 Root 15 : 4.432767457694287 Change is -0.000002798170447 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0125 0.0000 0.0000 0.0002 0.0000 2 0.0000 0.0154 0.0000 0.0002 0.0000 3 2.4315 0.0000 0.0000 5.9124 0.4939 4 0.0106 -0.0013 0.0000 0.0001 0.0000 5 0.0001 -3.0000 0.0000 8.9998 0.7899 6 0.0000 0.0117 0.0000 0.0001 0.0000 7 -0.0002 -1.9877 0.0000 3.9511 0.3763 8 -2.7750 -0.0001 0.0000 7.7004 0.7472 9 0.0030 -0.0002 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0034 0.0000 0.0000 13 0.0000 0.0000 0.1250 0.0156 0.0016 14 0.0013 0.0049 0.0000 0.0000 0.0000 15 0.0004 0.0006 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0055 0.0000 0.0000 0.0000 0.0002 2 0.0000 0.0019 0.0000 0.0000 0.0000 3 -0.2846 0.0000 0.0000 0.0810 0.4309 4 -0.0013 0.0002 0.0000 0.0000 0.0000 5 0.0000 0.3780 0.0000 0.1429 0.7235 6 0.0000 -0.0015 0.0000 0.0000 0.0000 7 0.0000 0.2685 0.0000 0.0721 0.3364 8 0.3841 0.0000 0.0000 0.1475 0.6756 9 -0.0004 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 -0.0010 0.0000 0.0000 13 0.0000 0.0000 -0.0365 0.0013 0.0056 14 -0.0002 -0.0008 0.0000 0.0000 0.0000 15 -0.0001 -0.0001 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0024 2 0.0000 0.0000 -0.0002 3 0.0000 0.0000 0.0050 4 0.0000 0.0000 -1.8300 5 0.0000 0.0000 0.0006 6 0.0000 0.0000 0.0002 7 0.0000 0.0000 0.0003 8 0.0000 0.0000 -0.0019 9 0.0000 0.0000 -0.2054 10 -0.0001 -0.1914 0.0000 11 0.0001 0.0117 0.0000 12 -0.5478 0.0000 0.0000 13 0.0149 -0.0001 0.0000 14 0.0000 0.0000 1.1363 15 0.0000 0.0000 -0.0001 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 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 -0.550114D-01 2 0.000000D+00 0.000000D+00 0.567876D-03 3 0.000000D+00 -0.251494D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.000000D+00 0.517331D-01 0.000000D+00 2 -0.878888D-05 0.000000D+00 -0.235637D-04 3 0.000000D+00 -0.187154D-01 0.000000D+00 2 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.245716D-02 2 0.000000D+00 0.000000D+00 0.150601D-02 3 0.142797D-04 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 0.000000D+00 -0.177493D-02 0.000000D+00 2 -0.133812D-04 0.000000D+00 0.498531D-05 3 0.000000D+00 0.227053D-02 0.000000D+00 3 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 3 1 2 3 1 0.000000D+00 0.000000D+00 0.361366D+01 2 0.000000D+00 0.000000D+00 0.165846D+00 3 0.000000D+00 -0.389117D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.000000D+00 -0.332723D+01 0.000000D+00 2 -0.136137D-02 0.000000D+00 -0.364525D-02 3 0.000000D+00 0.141971D+01 0.000000D+00 4 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 4 1 2 3 1 0.000000D+00 0.000000D+00 -0.572757D+01 2 0.000000D+00 0.000000D+00 0.881467D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 0.000000D+00 0.567397D+01 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.117821D+01 0.000000D+00 5 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 5 1 2 3 1 0.000000D+00 0.000000D+00 0.648451D+00 2 0.000000D+00 0.000000D+00 -0.611934D+00 3 -0.184119D-01 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 0.000000D+00 -0.821568D+00 0.000000D+00 2 0.172479D-01 0.000000D+00 -0.644273D-02 3 0.000000D+00 -0.346377D+00 0.000000D+00 6 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 6 1 2 3 1 0.000000D+00 0.000000D+00 -0.137479D+01 2 0.000000D+00 0.000000D+00 0.139644D-02 3 0.425195D-01 -0.291539D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.000000D+00 0.128839D+01 0.000000D+00 2 -0.398422D-01 0.000000D+00 0.148494D-01 3 0.000000D+00 -0.479703D+00 0.000000D+00 7 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 7 1 2 3 1 0.000000D+00 0.000000D+00 0.972448D+00 2 0.000000D+00 0.000000D+00 -0.131093D+00 3 -0.318529D-01 0.239099D-05 0.000000D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 0.000000D+00 -0.956851D+00 0.000000D+00 2 0.298404D-01 0.000000D+00 -0.111424D-01 3 0.000000D+00 0.217432D+00 0.000000D+00 8 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 8 1 2 3 1 0.000000D+00 0.000000D+00 0.187250D+01 2 0.000000D+00 0.000000D+00 -0.109989D-01 3 0.000000D+00 0.799267D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 0.000000D+00 -0.175799D+01 0.000000D+00 2 0.279668D-02 0.000000D+00 0.748741D-02 3 0.000000D+00 0.644844D+00 0.000000D+00 9 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 9 1 2 3 1 0.000000D+00 0.000000D+00 -0.707001D+00 2 0.000000D+00 0.000000D+00 -0.250098D-01 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 0.000000D+00 0.653565D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.270794D+00 0.000000D+00 10 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 10 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.166524D-05 0.316698D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 10 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.110650D-02 0.000000D+00 0.296740D-02 3 0.000000D+00 0.000000D+00 0.000000D+00 11 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 11 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.221192D-05 0.188147D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 11 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.637566D-04 0.000000D+00 0.177029D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 12 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 12 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.149828D+01 0.108848D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 12 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.140362D+01 0.000000D+00 -0.524114D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 13 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 13 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.149781D+01 -0.704389D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 13 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 -0.140560D+01 0.000000D+00 0.517453D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 14 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 14 1 2 3 1 0.000000D+00 0.000000D+00 0.619073D+00 2 0.000000D+00 0.000000D+00 0.153227D+01 3 -0.311572D-05 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 14 1 2 3 1 0.000000D+00 -0.438365D-01 0.000000D+00 2 0.321702D-05 0.000000D+00 0.000000D+00 3 0.000000D+00 0.165202D+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 0.235598D+00 2 0.000000D+00 0.000000D+00 0.156395D+00 3 0.102853D-02 -0.597287D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 15 1 2 3 1 0.000000D+00 -0.165988D+00 0.000000D+00 2 -0.117250D-02 0.000000D+00 -0.199674D-03 3 0.000000D+00 0.228941D+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 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 -0.6920 0.0000 0.0000 0.6920 0.4614 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 -1.1340 0.0000 1.1340 0.7560 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 -0.5336 0.0000 0.5336 0.3558 8 -1.0658 0.0000 0.0000 1.0658 0.7105 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 -0.0046 0.0046 0.0030 14 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A' 2.3199 eV 534.44 nm f=0.0000 =0.000 80 -> 82 -0.45562 81 -> 83 0.53757 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -988.359139101 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A' 2.4868 eV 498.57 nm f=0.0000 =0.000 80 -> 83 0.47192 81 -> 82 0.52425 Excited State 3: Singlet-A' 3.4099 eV 363.60 nm f=0.4939 =0.000 78 -> 83 0.41280 80 -> 82 0.45396 81 -> 83 0.35313 Excited State 4: Singlet-A' 3.5253 eV 351.70 nm f=0.0000 =0.000 79 -> 83 0.69766 Excited State 5: Singlet-A' 3.5826 eV 346.07 nm f=0.7899 =0.000 78 -> 82 -0.28962 80 -> 83 0.47768 81 -> 82 -0.44552 81 <- 82 0.11454 Excited State 6: Singlet-A' 3.7431 eV 331.23 nm f=0.0000 =0.000 79 -> 82 0.70328 Excited State 7: Singlet-A' 3.8869 eV 318.98 nm f=0.3763 =0.000 76 -> 82 0.10934 78 -> 82 0.63859 80 -> 83 0.23030 81 -> 82 -0.17248 Excited State 8: Singlet-A' 3.9609 eV 313.02 nm f=0.7472 =0.000 78 -> 83 0.56660 80 -> 82 -0.30038 81 -> 83 -0.30323 Excited State 9: Singlet-A' 4.2178 eV 293.96 nm f=0.0000 =0.000 73 -> 82 -0.13701 81 -> 84 0.68185 Excited State 10: Singlet-A" 4.2488 eV 291.81 nm f=0.0000 =0.000 74 -> 84 -0.10619 75 -> 83 0.69824 Excited State 11: Singlet-A" 4.2555 eV 291.35 nm f=0.0000 =0.000 74 -> 83 0.69811 75 -> 84 -0.10714 Excited State 12: Singlet-A" 4.2938 eV 288.75 nm f=0.0000 =0.000 75 -> 82 0.70430 Excited State 13: Singlet-A" 4.3099 eV 287.67 nm f=0.0016 =0.000 74 -> 82 0.70430 Excited State 14: Singlet-A' 4.3646 eV 284.07 nm f=0.0000 =0.000 77 -> 82 0.69900 Excited State 15: Singlet-A' 4.4328 eV 279.70 nm f=0.0000 =0.000 73 -> 83 -0.18575 77 -> 83 0.17926 80 -> 84 0.64660 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 280. Leave Link 914 at Thu May 8 22:26:53 2014, MaxMem= 67108864 cpu: 14290.1 (Enter /usr/local/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A") (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.43661 -14.43657 -14.37147 -14.37144 -10.28375 Alpha occ. eigenvalues -- -10.28373 -10.28373 -10.28372 -10.26395 -10.26393 Alpha occ. eigenvalues -- -10.26391 -10.26391 -10.24837 -10.24836 -10.24835 Alpha occ. eigenvalues -- -10.24834 -10.24753 -10.24748 -10.24682 -10.24678 Alpha occ. eigenvalues -- -10.23237 -10.23234 -10.23159 -10.23156 -1.01655 Alpha occ. eigenvalues -- -1.01516 -0.96607 -0.96356 -0.84186 -0.82015 Alpha occ. eigenvalues -- -0.81557 -0.81424 -0.80842 -0.77821 -0.77782 Alpha occ. eigenvalues -- -0.76324 -0.74030 -0.68118 -0.67271 -0.61707 Alpha occ. eigenvalues -- -0.61692 -0.60920 -0.60203 -0.59416 -0.58751 Alpha occ. eigenvalues -- -0.57099 -0.56257 -0.53212 -0.52111 -0.51306 Alpha occ. eigenvalues -- -0.50734 -0.47184 -0.45608 -0.45226 -0.45125 Alpha occ. eigenvalues -- -0.44792 -0.44301 -0.43918 -0.43662 -0.42911 Alpha occ. eigenvalues -- -0.42490 -0.41290 -0.40714 -0.40002 -0.38980 Alpha occ. eigenvalues -- -0.38836 -0.38671 -0.38188 -0.37520 -0.37328 Alpha occ. eigenvalues -- -0.33663 -0.29624 -0.28792 -0.27984 -0.27941 Alpha occ. eigenvalues -- -0.27711 -0.27498 -0.24959 -0.24463 -0.20357 Alpha occ. eigenvalues -- -0.19805 Alpha virt. eigenvalues -- -0.08211 -0.08088 -0.01920 0.05406 0.07168 Alpha virt. eigenvalues -- 0.07383 0.08648 0.09963 0.11856 0.12223 Alpha virt. eigenvalues -- 0.13059 0.13275 0.14463 0.14524 0.14892 Alpha virt. eigenvalues -- 0.15010 0.15376 0.15462 0.15885 0.17504 Alpha virt. eigenvalues -- 0.18309 0.18352 0.18607 0.19226 0.22052 Alpha virt. eigenvalues -- 0.22407 0.23126 0.23345 0.25365 0.25743 Alpha virt. eigenvalues -- 0.25876 0.27060 0.27824 0.29737 0.31191 Alpha virt. eigenvalues -- 0.32024 0.33562 0.34208 0.37089 0.38465 Alpha virt. eigenvalues -- 0.39542 0.41712 0.43270 0.44457 0.45388 Alpha virt. eigenvalues -- 0.45551 0.46011 0.46172 0.47369 0.51874 Alpha virt. eigenvalues -- 0.52064 0.52569 0.53410 0.53466 0.53803 Alpha virt. eigenvalues -- 0.54082 0.54833 0.55379 0.56494 0.57151 Alpha virt. eigenvalues -- 0.57379 0.57405 0.57711 0.58287 0.58301 Alpha virt. eigenvalues -- 0.58623 0.59363 0.60078 0.60107 0.60258 Alpha virt. eigenvalues -- 0.60983 0.61522 0.62959 0.63498 0.63590 Alpha virt. eigenvalues -- 0.63600 0.64175 0.64384 0.64566 0.65011 Alpha virt. eigenvalues -- 0.65584 0.66169 0.67782 0.68381 0.69306 Alpha virt. eigenvalues -- 0.70000 0.70244 0.73103 0.73905 0.77140 Alpha virt. eigenvalues -- 0.77230 0.77926 0.79226 0.80200 0.81248 Alpha virt. eigenvalues -- 0.81517 0.81783 0.82566 0.82652 0.82965 Alpha virt. eigenvalues -- 0.83622 0.83758 0.84227 0.85164 0.85377 Alpha virt. eigenvalues -- 0.86454 0.86472 0.86600 0.88489 0.90033 Alpha virt. eigenvalues -- 0.91245 0.91548 0.92210 0.92779 0.93408 Alpha virt. eigenvalues -- 0.94232 0.95125 0.95807 0.96756 0.97007 Alpha virt. eigenvalues -- 0.99555 0.99726 0.99919 1.01504 1.02564 Alpha virt. eigenvalues -- 1.03010 1.06717 1.08849 1.10942 1.12849 Alpha virt. eigenvalues -- 1.13498 1.14309 1.14845 1.17949 1.20851 Alpha virt. eigenvalues -- 1.21824 1.22403 1.22754 1.23209 1.23241 Alpha virt. eigenvalues -- 1.23913 1.24483 1.24761 1.25293 1.29474 Alpha virt. eigenvalues -- 1.29986 1.33408 1.33726 1.34136 1.34242 Alpha virt. eigenvalues -- 1.34519 1.34931 1.35240 1.35787 1.36252 Alpha virt. eigenvalues -- 1.36707 1.37151 1.37913 1.37984 1.38213 Alpha virt. eigenvalues -- 1.38480 1.40476 1.42887 1.43390 1.44097 Alpha virt. eigenvalues -- 1.46930 1.47323 1.48605 1.48835 1.50191 Alpha virt. eigenvalues -- 1.51831 1.51947 1.52357 1.61222 1.62416 Alpha virt. eigenvalues -- 1.63542 1.64606 1.65731 1.68922 1.71553 Alpha virt. eigenvalues -- 1.72200 1.72313 1.75053 1.76337 1.78539 Alpha virt. eigenvalues -- 1.79573 1.80177 1.82028 1.82191 1.82477 Alpha virt. eigenvalues -- 1.82775 1.83506 1.84466 1.85091 1.85164 Alpha virt. eigenvalues -- 1.87139 1.88323 1.90381 1.91220 1.91419 Alpha virt. eigenvalues -- 1.92884 1.93268 1.93767 1.94055 1.94254 Alpha virt. eigenvalues -- 1.95005 1.95830 1.96073 1.96492 2.01714 Alpha virt. eigenvalues -- 2.03269 2.04476 2.05602 2.09172 2.10164 Alpha virt. eigenvalues -- 2.10648 2.10853 2.11722 2.13067 2.13864 Alpha virt. eigenvalues -- 2.14924 2.15418 2.16351 2.16491 2.16510 Alpha virt. eigenvalues -- 2.16699 2.20131 2.21228 2.21877 2.22312 Alpha virt. eigenvalues -- 2.25173 2.25449 2.26324 2.27428 2.27971 Alpha virt. eigenvalues -- 2.29007 2.31019 2.31537 2.35054 2.36865 Alpha virt. eigenvalues -- 2.37004 2.38044 2.39383 2.40242 2.40599 Alpha virt. eigenvalues -- 2.40770 2.42304 2.42632 2.43245 2.44605 Alpha virt. eigenvalues -- 2.45048 2.45369 2.47081 2.49345 2.50049 Alpha virt. eigenvalues -- 2.50299 2.51078 2.52619 2.52926 2.53259 Alpha virt. eigenvalues -- 2.53259 2.54151 2.56955 2.57021 2.58431 Alpha virt. eigenvalues -- 2.61070 2.61648 2.61807 2.61950 2.63743 Alpha virt. eigenvalues -- 2.63978 2.64384 2.66066 2.67581 2.69939 Alpha virt. eigenvalues -- 2.74412 2.74737 2.74856 2.75311 2.76138 Alpha virt. eigenvalues -- 2.76349 2.76508 2.76753 2.77838 2.79076 Alpha virt. eigenvalues -- 2.79437 2.81061 2.82427 2.82808 2.85198 Alpha virt. eigenvalues -- 2.85284 2.88617 2.91222 2.91801 2.92083 Alpha virt. eigenvalues -- 2.94591 2.97894 3.02105 3.02661 3.05701 Alpha virt. eigenvalues -- 3.07460 3.09762 3.12078 3.12819 3.14247 Alpha virt. eigenvalues -- 3.16655 3.18314 3.24517 3.27751 3.30160 Alpha virt. eigenvalues -- 3.30852 3.31288 3.34990 3.36156 3.37289 Alpha virt. eigenvalues -- 3.53400 3.55767 3.58518 3.64372 3.73411 Alpha virt. eigenvalues -- 3.73884 3.74290 3.75317 3.76625 3.77995 Alpha virt. eigenvalues -- 4.09526 4.11705 4.13951 4.16687 4.16782 Alpha virt. eigenvalues -- 4.19275 4.21363 4.23690 4.26064 4.29855 Alpha virt. eigenvalues -- 4.33176 4.40487 4.41176 4.46921 4.50836 Alpha virt. eigenvalues -- 4.51399 4.53994 4.57647 4.69334 4.72399 Alpha virt. eigenvalues -- 4.80739 4.83229 4.83645 4.85778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193909 0.443832 0.447919 0.375288 -0.064932 -0.060502 2 C 0.443832 4.608414 -0.023063 -0.035865 0.356069 0.477590 3 C 0.447919 -0.023063 4.600960 -0.029963 -0.012096 0.004226 4 H 0.375288 -0.035865 -0.029963 0.554521 0.003929 -0.005134 5 N -0.064932 0.356069 -0.012096 0.003929 6.996044 -0.078031 6 C -0.060502 0.477590 0.004226 -0.005134 -0.078031 4.986749 7 C -0.065186 0.007227 0.427799 -0.006274 0.000018 -0.000180 8 N -0.081424 -0.002386 0.449436 0.003505 -0.011929 0.000253 9 C 0.009269 -0.048136 -0.000339 0.000091 -0.078008 0.525018 10 C 0.002310 -0.077849 0.000300 -0.000079 0.356097 -0.048130 11 C 0.009814 -0.000192 -0.068305 0.000042 -0.000032 0.000005 12 C 0.004348 -0.000045 -0.064560 -0.000006 0.000279 -0.000002 13 H -0.008921 -0.017548 -0.000481 -0.000032 0.303363 0.004828 14 H -0.003144 -0.035400 0.000053 0.002545 0.004786 0.381234 15 H -0.002026 -0.000047 -0.033347 0.002895 0.000001 -0.000001 16 C -0.000515 0.002311 0.000013 0.000004 -0.064928 0.009265 17 C -0.000632 -0.000012 0.004349 0.000007 0.000025 0.000000 18 H 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0.427723 5.042562 0.007226 30 C -0.000193 0.356051 -0.048117 -0.023046 0.007226 4.608309 31 C 0.000005 -0.078030 0.525105 0.004225 -0.000180 0.477593 32 H 0.000143 0.303369 0.004833 -0.000481 0.000288 -0.017560 33 H 0.367485 0.000000 0.000000 0.004149 -0.030869 0.000001 34 H 0.000000 0.004789 0.381234 0.000003 0.000000 0.003401 35 C 0.009818 -0.064940 0.009262 0.448007 -0.065201 0.443760 36 H -0.030865 0.000001 0.000000 -0.033345 0.367487 -0.000047 37 H 0.000000 0.004790 -0.030789 0.000053 0.000003 -0.035406 38 H 0.000042 0.003927 0.000091 -0.029972 -0.006275 -0.035855 31 32 33 34 35 36 1 C 0.000000 -0.000210 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000136 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 -0.000233 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 -0.001221 0.000001 0.000000 0.000025 0.000000 6 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000143 0.000000 0.000000 0.000000 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0.028876 0.004825 0.000000 -0.081443 0.004825 25 C 0.000005 0.000143 0.367485 0.000000 0.009818 -0.030865 26 N -0.078030 0.303369 0.000000 0.004789 -0.064940 0.000001 27 C 0.525105 0.004833 0.000000 0.381234 0.009262 0.000000 28 C 0.004225 -0.000481 0.004149 0.000003 0.448007 -0.033345 29 C -0.000180 0.000288 -0.030869 0.000000 -0.065201 0.367487 30 C 0.477593 -0.017560 0.000001 0.003401 0.443760 -0.000047 31 C 4.986776 0.004833 0.000000 -0.030787 -0.060500 -0.000001 32 H 0.004833 0.328257 -0.000001 -0.000060 -0.008925 -0.000005 33 H 0.000000 -0.000001 0.560328 0.000000 -0.000104 -0.001073 34 H -0.030787 -0.000060 0.000000 0.538549 -0.000110 0.000000 35 C -0.060500 -0.008925 -0.000104 -0.000110 5.193997 -0.002026 36 H -0.000001 -0.000005 -0.001073 0.000000 -0.002026 0.560321 37 H 0.381236 -0.000060 0.000000 -0.001984 -0.003143 0.000000 38 H -0.005130 -0.000032 -0.000008 -0.000006 0.375285 0.002896 37 38 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 N 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000003 0.000000 13 H 0.000000 -0.000001 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000007 17 C -0.000110 0.000004 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 C 0.000000 -0.000006 21 C 0.003402 -0.000079 22 H 0.000000 0.000000 23 H -0.000006 0.000000 24 N 0.000002 0.003507 25 C 0.000000 0.000042 26 N 0.004790 0.003927 27 C -0.030789 0.000091 28 C 0.000053 -0.029972 29 C 0.000003 -0.006275 30 C -0.035406 -0.035855 31 C 0.381236 -0.005130 32 H -0.000060 -0.000032 33 H 0.000000 -0.000008 34 H -0.001984 -0.000006 35 C -0.003143 0.375285 36 H 0.000000 0.002896 37 H 0.538561 0.002544 38 H 0.002544 0.554525 Mulliken atomic charges: 1 1 C -0.199067 2 C 0.340806 3 C 0.293012 4 H 0.134540 5 N -0.694361 6 C -0.166107 7 C -0.152949 8 N -0.690586 9 C -0.166175 10 C 0.340842 11 C -0.152888 12 C 0.292987 13 H 0.347107 14 H 0.140943 15 H 0.127767 16 C -0.199124 17 C -0.199077 18 H 0.140932 19 H 0.127778 20 C 0.293046 21 C 0.340893 22 H 0.134535 23 H 0.134544 24 N -0.690649 25 C -0.152907 26 N -0.694506 27 C -0.166162 28 C 0.293050 29 C -0.152839 30 C 0.340946 31 C -0.166225 32 H 0.347072 33 H 0.127789 34 H 0.140915 35 C -0.199124 36 H 0.127798 37 H 0.140904 38 H 0.134538 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064527 2 C 0.340806 3 C 0.293012 5 N -0.347254 6 C -0.025164 7 C -0.025182 8 N -0.690586 9 C -0.025242 10 C 0.340842 11 C -0.025111 12 C 0.292987 16 C -0.064589 17 C -0.064532 20 C 0.293046 21 C 0.340893 24 N -0.690649 25 C -0.025118 26 N -0.347434 27 C -0.025247 28 C 0.293050 29 C -0.025041 30 C 0.340946 31 C -0.025321 35 C -0.064586 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 7576.8449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 0.0013 Z= 0.0000 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.7798 YY= -115.1712 ZZ= -144.5803 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.7307 YY= 6.3392 ZZ= -23.0699 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0259 YYY= 0.0453 ZZZ= 0.0000 XYY= -0.0014 XXY= -0.0140 XXZ= 0.0000 XZZ= -0.0011 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4468.9027 YYYY= -4614.9348 ZZZZ= -146.0977 XXXY= 0.0241 XXXZ= 0.0000 YYYX= 0.0256 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1451.3822 XXZZ= -979.1566 YYZZ= -970.4635 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0084 N-N= 1.858957597770D+03 E-N=-6.012711645332D+03 KE= 9.798675916481D+02 Symmetry A' KE= 9.487899619339D+02 Symmetry A" KE= 3.107762971412D+01 Leave Link 601 at Thu May 8 22:26:55 2014, MaxMem= 67108864 cpu: 3.1 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C20H14N4\LMC\08-May-2014\0\ \#PBE1PBE TD(NStates=15) 6-31G** geom=allcheck guess=read\\Porphirine\ \0,1\C,0,0.0192366405,0.,0.0538362833\C,0,0.0330939989,0.,1.4448082837 \C,0,1.1282402858,0.,-0.7927405679\H,0,-0.9595800372,0.,-0.41189416\N, 0,1.156570469,0.,2.2272855951\C,0,-1.0860580307,0.,2.3331207202\C,0,1. 0187793343,0.,-2.2408227695\N,0,2.4348865157,0.,-0.3885756025\C,0,-0.6 064495208,0.,3.6172936328\C,0,0.8210373598,0.,3.5545102566\C,0,2.28981 91851,0.,-2.7156360293\C,0,3.15648826,0.,-1.5504900259\H,0,2.10796442, 0.,1.8720432277\H,0,-2.1163406592,0.,2.014687955\H,0,0.0945458154,0.,- 2.7985660395\C,0,1.7225298269,0.,4.6141563842\C,0,4.5489827005,0.,-1.6 38085348\H,0,-1.1757446533,0.,4.5331402775\H,0,2.6221395852,0.,-3.7427 181107\C,0,3.1148610664,0.,4.5263056271\C,0,5.4503612206,0.,-0.5785880 743\H,0,1.2887350266,0.,5.6075409558\H,0,4.9828411965,0.,-2.6314831718 \N,0,3.8366642504,0.,3.3644733958\C,0,3.9815650771,0.,5.6917324903\N,0 ,5.115038842,0.,0.7489153868\C,0,6.8777256465,0.,-0.6411488014\C,0,5.1 432825387,0.,3.7689396946\C,0,5.2525882723,0.,5.2171187309\C,0,6.23839 83924,0.,1.5314494878\C,0,7.3573304903,0.,0.6429755503\H,0,4.163685774 4,0.,1.1042850616\H,0,3.6492492039,0.,6.7187886977\H,0,7.4472840133,0. ,-1.5568261428\C,0,6.2522292191,0.,2.9225327675\H,0,6.1768162619,0.,5. 7749070142\H,0,8.3876914589,0.,0.9611067664\H,0,7.2310304705,0.,3.3883 902037\\Version=EM64L-G09RevA.01\State=1-A'\HF=-988.4443928\RMSD=2.013 e-09\PG=CS [SG(C20H14N4)]\\@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 4 hours 28 minutes 56.7 seconds. File lengths (MBytes): RWF= 617 Int= 0 D2E= 0 Chk= 107 Scr= 1 Normal termination of Gaussian 09 at Thu May 8 22:26:56 2014.