Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/71024/Gau-21108.inp -scrdir=/tmp/webmo-5066/71024/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21109. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 29-Sep-2012 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- C8H12N4 ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C N 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 5 B5 4 A4 3 D3 0 C 4 B6 3 A5 2 D4 0 H 7 B7 4 A6 3 D5 0 H 7 B8 4 A7 3 D6 0 H 7 B9 4 A8 3 D7 0 C 4 B10 3 A9 2 D8 0 H 11 B11 4 A10 3 D9 0 H 11 B12 4 A11 3 D10 0 H 11 B13 4 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 D15 0 C 1 B18 2 A17 3 D16 0 N 19 B19 1 A18 2 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 21 B23 1 A22 2 D21 0 Variables: B1 1.49071 B2 1.24762 B3 1.49071 B4 1.49093 B5 1.15969 B6 1.53918 B7 1.11456 B8 1.11428 B9 1.11444 B10 1.53918 B11 1.11456 B12 1.11444 B13 1.11428 B14 1.53918 B15 1.11444 B16 1.11428 B17 1.11456 B18 1.49093 B19 1.15969 B20 1.53918 B21 1.11444 B22 1.11456 B23 1.11428 A1 113.43104 A2 113.43104 A3 113.99337 A4 177.79702 A5 108.19114 A6 110.9654 A7 111.10968 A8 111.5602 A9 108.19114 A10 110.9654 A11 111.5602 A12 111.10968 A13 108.19114 A14 111.5602 A15 111.10968 A16 110.9654 A17 113.99337 A18 177.79702 A19 108.19114 A20 111.5602 A21 110.9654 A22 111.10968 D1 -180. D2 0. D3 -180. D4 120.24141 D5 -61.51463 D6 58.06381 D7 178.20329 D8 -120.24141 D9 61.51463 D10 -178.20329 D11 -58.06381 D12 -120.24141 D13 -178.20329 D14 -58.06381 D15 61.51463 D16 0. D17 180. D18 120.24141 D19 178.20329 D20 -61.51463 D21 58.06381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4907 estimate D2E/DX2 ! ! R2 R(1,15) 1.5392 estimate D2E/DX2 ! ! R3 R(1,19) 1.4909 estimate D2E/DX2 ! ! R4 R(1,21) 1.5392 estimate D2E/DX2 ! ! R5 R(2,3) 1.2476 estimate D2E/DX2 ! ! R6 R(3,4) 1.4907 estimate D2E/DX2 ! ! R7 R(4,5) 1.4909 estimate D2E/DX2 ! ! R8 R(4,7) 1.5392 estimate D2E/DX2 ! ! R9 R(4,11) 1.5392 estimate D2E/DX2 ! ! R10 R(5,6) 1.1597 estimate D2E/DX2 ! ! R11 R(7,8) 1.1146 estimate D2E/DX2 ! ! R12 R(7,9) 1.1143 estimate D2E/DX2 ! ! R13 R(7,10) 1.1144 estimate D2E/DX2 ! ! R14 R(11,12) 1.1146 estimate D2E/DX2 ! ! R15 R(11,13) 1.1144 estimate D2E/DX2 ! ! R16 R(11,14) 1.1143 estimate D2E/DX2 ! ! R17 R(15,16) 1.1144 estimate D2E/DX2 ! ! R18 R(15,17) 1.1143 estimate D2E/DX2 ! ! R19 R(15,18) 1.1146 estimate D2E/DX2 ! ! R20 R(19,20) 1.1597 estimate D2E/DX2 ! ! R21 R(21,22) 1.1144 estimate D2E/DX2 ! ! R22 R(21,23) 1.1146 estimate D2E/DX2 ! ! R23 R(21,24) 1.1143 estimate D2E/DX2 ! ! A1 A(2,1,15) 108.1911 estimate D2E/DX2 ! ! A2 A(2,1,19) 113.9934 estimate D2E/DX2 ! ! A3 A(2,1,21) 108.1911 estimate D2E/DX2 ! ! A4 A(15,1,19) 108.0703 estimate D2E/DX2 ! ! A5 A(15,1,21) 110.3165 estimate D2E/DX2 ! ! A6 A(19,1,21) 108.0703 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.431 estimate D2E/DX2 ! ! A8 A(2,3,4) 113.431 estimate D2E/DX2 ! ! A9 A(3,4,5) 113.9934 estimate D2E/DX2 ! ! A10 A(3,4,7) 108.1911 estimate D2E/DX2 ! ! A11 A(3,4,11) 108.1911 estimate D2E/DX2 ! ! A12 A(5,4,7) 108.0703 estimate D2E/DX2 ! ! A13 A(5,4,11) 108.0703 estimate D2E/DX2 ! ! A14 A(7,4,11) 110.3165 estimate D2E/DX2 ! ! A15 A(4,7,8) 110.9654 estimate D2E/DX2 ! ! A16 A(4,7,9) 111.1097 estimate D2E/DX2 ! ! A17 A(4,7,10) 111.5602 estimate D2E/DX2 ! ! A18 A(8,7,9) 107.526 estimate D2E/DX2 ! ! A19 A(8,7,10) 107.845 estimate D2E/DX2 ! ! A20 A(9,7,10) 107.6552 estimate D2E/DX2 ! ! A21 A(4,11,12) 110.9654 estimate D2E/DX2 ! ! A22 A(4,11,13) 111.5602 estimate D2E/DX2 ! ! A23 A(4,11,14) 111.1097 estimate D2E/DX2 ! ! A24 A(12,11,13) 107.845 estimate D2E/DX2 ! ! A25 A(12,11,14) 107.526 estimate D2E/DX2 ! ! A26 A(13,11,14) 107.6552 estimate D2E/DX2 ! ! A27 A(1,15,16) 111.5602 estimate D2E/DX2 ! ! A28 A(1,15,17) 111.1097 estimate D2E/DX2 ! ! A29 A(1,15,18) 110.9654 estimate D2E/DX2 ! ! A30 A(16,15,17) 107.6552 estimate D2E/DX2 ! ! A31 A(16,15,18) 107.845 estimate D2E/DX2 ! ! A32 A(17,15,18) 107.526 estimate D2E/DX2 ! ! A33 A(1,21,22) 111.5602 estimate D2E/DX2 ! ! A34 A(1,21,23) 110.9654 estimate D2E/DX2 ! ! A35 A(1,21,24) 111.1097 estimate D2E/DX2 ! ! A36 A(22,21,23) 107.845 estimate D2E/DX2 ! ! A37 A(22,21,24) 107.6552 estimate D2E/DX2 ! ! A38 A(23,21,24) 107.526 estimate D2E/DX2 ! ! A39 L(4,5,6,15,-1) 182.1157 estimate D2E/DX2 ! ! A40 L(1,19,20,7,-1) 182.1157 estimate D2E/DX2 ! ! A41 L(4,5,6,15,-2) 180.6453 estimate D2E/DX2 ! ! A42 L(1,19,20,7,-2) 179.3547 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -120.2414 estimate D2E/DX2 ! ! D2 D(19,1,2,3) 0.0 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 120.2414 estimate D2E/DX2 ! ! D4 D(2,1,15,16) -178.2033 estimate D2E/DX2 ! ! D5 D(2,1,15,17) -58.0638 estimate D2E/DX2 ! ! D6 D(2,1,15,18) 61.5146 estimate D2E/DX2 ! ! D7 D(19,1,15,16) 57.9172 estimate D2E/DX2 ! ! D8 D(19,1,15,17) 178.0567 estimate D2E/DX2 ! ! D9 D(19,1,15,18) -62.3649 estimate D2E/DX2 ! ! D10 D(21,1,15,16) -60.0341 estimate D2E/DX2 ! ! D11 D(21,1,15,17) 60.1053 estimate D2E/DX2 ! ! D12 D(21,1,15,18) 179.6838 estimate D2E/DX2 ! ! D13 D(2,1,21,22) 178.2033 estimate D2E/DX2 ! ! D14 D(2,1,21,23) -61.5146 estimate D2E/DX2 ! ! D15 D(2,1,21,24) 58.0638 estimate D2E/DX2 ! ! D16 D(15,1,21,22) 60.0341 estimate D2E/DX2 ! ! D17 D(15,1,21,23) -179.6838 estimate D2E/DX2 ! ! D18 D(15,1,21,24) -60.1053 estimate D2E/DX2 ! ! D19 D(19,1,21,22) -57.9172 estimate D2E/DX2 ! ! D20 D(19,1,21,23) 62.3649 estimate D2E/DX2 ! ! D21 D(19,1,21,24) -178.0567 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D24 D(2,3,4,7) 120.2414 estimate D2E/DX2 ! ! D25 D(2,3,4,11) -120.2414 estimate D2E/DX2 ! ! D26 D(3,4,7,8) -61.5146 estimate D2E/DX2 ! ! D27 D(3,4,7,9) 58.0638 estimate D2E/DX2 ! ! D28 D(3,4,7,10) 178.2033 estimate D2E/DX2 ! ! D29 D(5,4,7,8) 62.3649 estimate D2E/DX2 ! ! D30 D(5,4,7,9) -178.0566 estimate D2E/DX2 ! ! D31 D(5,4,7,10) -57.9172 estimate D2E/DX2 ! ! D32 D(11,4,7,8) -179.6838 estimate D2E/DX2 ! ! D33 D(11,4,7,9) -60.1053 estimate D2E/DX2 ! ! D34 D(11,4,7,10) 60.0341 estimate D2E/DX2 ! ! D35 D(3,4,11,12) 61.5146 estimate D2E/DX2 ! ! D36 D(3,4,11,13) -178.2033 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -58.0638 estimate D2E/DX2 ! ! D38 D(5,4,11,12) -62.3649 estimate D2E/DX2 ! ! D39 D(5,4,11,13) 57.9172 estimate D2E/DX2 ! ! D40 D(5,4,11,14) 178.0567 estimate D2E/DX2 ! ! D41 D(7,4,11,12) 179.6838 estimate D2E/DX2 ! ! D42 D(7,4,11,13) -60.0341 estimate D2E/DX2 ! ! D43 D(7,4,11,14) 60.1053 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.490708 3 7 0 1.144739 0.000000 1.986817 4 6 0 1.144739 0.000000 3.477524 5 6 0 -0.217362 0.000000 4.083782 6 7 0 -1.257939 0.000000 4.595727 7 6 0 1.881193 -1.263253 3.958037 8 1 0 1.359768 -2.185152 3.610965 9 1 0 2.921774 -1.296630 3.560934 10 1 0 1.942332 -1.303604 5.070067 11 6 0 1.881193 1.263253 3.958037 12 1 0 1.359768 2.185152 3.610965 13 1 0 1.942332 1.303604 5.070067 14 1 0 2.921774 1.296630 3.560934 15 6 0 -0.736454 1.263253 -0.480513 16 1 0 -0.797593 1.303604 -1.592543 17 1 0 -1.777035 1.296630 -0.083410 18 1 0 -0.215029 2.185152 -0.133441 19 6 0 1.362101 0.000000 -0.606258 20 7 0 2.402678 0.000000 -1.118203 21 6 0 -0.736454 -1.263253 -0.480513 22 1 0 -0.797593 -1.303604 -1.592543 23 1 0 -0.215029 -2.185152 -0.133441 24 1 0 -1.777035 -1.296630 -0.083410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.490708 0.000000 3 N 2.293004 1.247619 0.000000 4 C 3.661093 2.293004 1.490708 0.000000 5 C 4.089563 2.602169 2.500517 1.490929 0.000000 6 N 4.764779 3.350158 3.546727 2.650139 1.159693 7 C 4.560784 3.349987 2.454360 1.539177 2.452663 8 H 4.434290 3.334569 2.731114 2.199757 2.736016 9 H 4.785213 3.808392 2.704986 2.201377 3.436393 10 H 5.583692 4.275962 3.441216 2.207200 2.708583 11 C 4.560784 3.349987 2.454360 1.539177 2.452663 12 H 4.434290 3.334569 2.731114 2.199757 2.736016 13 H 5.583692 4.275962 3.441216 2.207200 2.708583 14 H 4.785213 3.808392 2.704986 2.201377 3.436393 15 C 1.539177 2.454360 3.349987 4.560784 4.764247 16 H 2.207200 3.441216 4.275962 5.583692 5.852924 17 H 2.201377 2.704986 3.808392 4.785213 4.634579 18 H 2.199757 2.731114 3.334569 4.434290 4.749722 19 C 1.490929 2.500517 2.602169 4.089563 4.948856 20 N 2.650139 3.546727 3.350158 4.764779 5.824539 21 C 1.539177 2.454360 3.349987 4.560784 4.764247 22 H 2.207200 3.441216 4.275962 5.583692 5.852924 23 H 2.199757 2.731114 3.334569 4.434290 4.749722 24 H 2.201377 2.704986 3.808392 4.785213 4.634579 6 7 8 9 10 6 N 0.000000 7 C 3.443342 0.000000 8 H 3.549230 1.114558 0.000000 9 H 4.496893 1.114277 1.797731 0.000000 10 H 3.487996 1.114440 1.801523 1.799121 0.000000 11 C 3.443342 2.526507 3.504831 2.791684 2.798054 12 H 3.549230 3.504831 4.370304 3.816434 3.826196 13 H 3.487996 2.798054 3.826196 3.161962 2.607208 14 H 4.496893 2.791684 3.816434 2.593259 3.161962 15 C 5.256992 5.738992 5.746811 6.022369 6.676345 16 H 6.340819 6.676345 6.625867 6.866821 7.661272 17 H 4.883138 6.022369 5.967474 6.487299 6.866821 18 H 5.312963 5.746811 5.966583 5.967474 6.625867 19 C 5.824539 4.764247 4.749722 4.634579 5.852924 20 N 6.785949 5.256992 5.312963 4.883138 6.340819 21 C 5.256992 5.152941 4.688735 5.451334 6.163316 22 H 6.340819 6.163316 5.701564 6.355476 7.203996 23 H 5.312963 4.688735 4.062088 4.927212 5.701564 24 H 4.883138 5.451334 4.927212 5.946432 6.355476 11 12 13 14 15 11 C 0.000000 12 H 1.114558 0.000000 13 H 1.114440 1.801523 0.000000 14 H 1.114277 1.797731 1.799121 0.000000 15 C 5.152941 4.688735 6.163316 5.451334 0.000000 16 H 6.163316 5.701564 7.203996 6.355476 1.114440 17 H 5.451334 4.927212 6.355476 5.946432 1.114277 18 H 4.688735 4.062088 5.701564 4.927212 1.114558 19 C 4.764247 4.749722 5.852924 4.634579 2.452663 20 N 5.256992 5.312963 6.340819 4.883138 3.443342 21 C 5.738992 5.746811 6.676345 6.022369 2.526507 22 H 6.676345 6.625867 7.661272 6.866821 2.798054 23 H 5.746811 5.966583 6.625867 5.967474 3.504831 24 H 6.022369 5.967474 6.866821 6.487299 2.791684 16 17 18 19 20 16 H 0.000000 17 H 1.799121 0.000000 18 H 1.801523 1.797731 0.000000 19 C 2.708583 3.436393 2.736016 0.000000 20 N 3.487996 4.496893 3.549230 1.159693 0.000000 21 C 2.798054 2.791684 3.504831 2.452663 3.443342 22 H 2.607208 3.161962 3.826196 2.708583 3.487996 23 H 3.826196 3.816434 4.370304 2.736016 3.549230 24 H 3.161962 2.593259 3.816434 3.436393 4.496893 21 22 23 24 21 C 0.000000 22 H 1.114440 0.000000 23 H 1.114558 1.801523 0.000000 24 H 1.114277 1.799121 1.797731 0.000000 Stoichiometry C8H12N4 Framework group C2H[SGH(C4N4),X(C4H12)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143444 1.429488 0.000000 2 7 0 0.105021 0.614905 0.000000 3 7 0 -0.105021 -0.614905 0.000000 4 6 0 1.143444 -1.429488 0.000000 5 6 0 2.395491 -0.620015 0.000000 6 7 0 3.392857 -0.028282 0.000000 7 6 0 1.143444 -2.308839 1.263253 8 1 0 1.137699 -1.682492 2.185152 9 1 0 0.242255 -2.963330 1.296630 10 1 0 2.041358 -2.967701 1.303604 11 6 0 1.143444 -2.308839 -1.263253 12 1 0 1.137699 -1.682492 -2.185152 13 1 0 2.041358 -2.967701 -1.303604 14 1 0 0.242255 -2.963330 -1.296630 15 6 0 -1.143444 2.308839 -1.263253 16 1 0 -2.041358 2.967701 -1.303604 17 1 0 -0.242255 2.963330 -1.296630 18 1 0 -1.137699 1.682492 -2.185152 19 6 0 -2.395491 0.620015 0.000000 20 7 0 -3.392857 0.028282 0.000000 21 6 0 -1.143444 2.308839 1.263253 22 1 0 -2.041358 2.967701 1.303604 23 1 0 -1.137699 1.682492 2.185152 24 1 0 -0.242255 2.963330 1.296630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4472360 0.5920320 0.5136565 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of BG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. There are 65 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 664.9882638309 Hartrees. NAtoms= 24 NActive= 24 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 65 37 37 65 NBsUse= 204 1.00D-06 NBFU= 65 37 37 65 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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 (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) Virtual (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AU) (AU) (BG) (BG) (BU) (AU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. 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. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -531.001802489 A.U. after 14 cycles Convg = 0.1989D-08 -V/T = 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) Virtual (BG) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (BG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (BG) (AG) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -14.41990 -14.41940 -14.33831 -14.33831 -10.28499 Alpha occ. eigenvalues -- -10.28499 -10.22914 -10.22914 -10.21581 -10.21581 Alpha occ. eigenvalues -- -10.21580 -10.21580 -1.06936 -0.91280 -0.90537 Alpha occ. eigenvalues -- -0.86900 -0.82428 -0.71723 -0.71574 -0.70359 Alpha occ. eigenvalues -- -0.64134 -0.63491 -0.56980 -0.49808 -0.48554 Alpha occ. eigenvalues -- -0.47374 -0.45546 -0.45164 -0.42067 -0.41893 Alpha occ. eigenvalues -- -0.41407 -0.41187 -0.40141 -0.39341 -0.39092 Alpha occ. eigenvalues -- -0.38068 -0.36227 -0.36182 -0.35629 -0.33573 Alpha occ. eigenvalues -- -0.33003 -0.32852 -0.32650 -0.26639 Alpha virt. eigenvalues -- -0.07398 0.01502 0.03116 0.03173 0.03341 Alpha virt. eigenvalues -- 0.07319 0.07795 0.11003 0.11761 0.12293 Alpha virt. eigenvalues -- 0.12463 0.13430 0.15084 0.15814 0.15956 Alpha virt. eigenvalues -- 0.17308 0.17632 0.17783 0.17873 0.18080 Alpha virt. eigenvalues -- 0.20508 0.22383 0.23246 0.23298 0.30063 Alpha virt. eigenvalues -- 0.31828 0.35368 0.44934 0.48446 0.49200 Alpha virt. eigenvalues -- 0.50654 0.51405 0.51862 0.53912 0.54689 Alpha virt. eigenvalues -- 0.56339 0.56716 0.57882 0.59559 0.59980 Alpha virt. eigenvalues -- 0.62268 0.62425 0.63389 0.63624 0.66435 Alpha virt. eigenvalues -- 0.66768 0.66888 0.69685 0.70271 0.72851 Alpha virt. eigenvalues -- 0.74388 0.75623 0.76243 0.76820 0.80634 Alpha virt. eigenvalues -- 0.81340 0.84759 0.85026 0.85988 0.86579 Alpha virt. eigenvalues -- 0.86661 0.86789 0.86876 0.88596 0.91106 Alpha virt. eigenvalues -- 0.91190 0.92039 0.92429 0.93449 0.94303 Alpha virt. eigenvalues -- 0.94805 0.96547 0.96750 0.97263 0.97341 Alpha virt. eigenvalues -- 0.98475 1.02090 1.04635 1.18989 1.24851 Alpha virt. eigenvalues -- 1.28611 1.30338 1.31705 1.38035 1.42913 Alpha virt. eigenvalues -- 1.43960 1.48039 1.53471 1.53725 1.54387 Alpha virt. eigenvalues -- 1.56463 1.57359 1.58006 1.59290 1.59942 Alpha virt. eigenvalues -- 1.66248 1.66337 1.68153 1.68333 1.75657 Alpha virt. eigenvalues -- 1.77565 1.81618 1.82184 1.84010 1.84574 Alpha virt. eigenvalues -- 1.88167 1.89214 1.93267 1.96273 1.96664 Alpha virt. eigenvalues -- 1.96710 1.98234 2.00040 2.00314 2.01262 Alpha virt. eigenvalues -- 2.06880 2.07429 2.08870 2.09430 2.09631 Alpha virt. eigenvalues -- 2.13562 2.15720 2.19496 2.20970 2.21127 Alpha virt. eigenvalues -- 2.21436 2.29703 2.31421 2.34002 2.35427 Alpha virt. eigenvalues -- 2.40227 2.43686 2.47095 2.50736 2.59845 Alpha virt. eigenvalues -- 2.61526 2.64340 2.66731 2.67433 2.77154 Alpha virt. eigenvalues -- 2.78211 2.83206 2.85042 2.88686 2.94333 Alpha virt. eigenvalues -- 3.02904 3.25636 3.25695 3.70186 3.98582 Alpha virt. eigenvalues -- 4.05652 4.12907 4.15458 4.18716 4.25631 Alpha virt. eigenvalues -- 4.27855 4.35700 4.39267 4.81820 4.82238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026476 0.172003 -0.067077 0.014591 -0.000586 0.000039 2 N 0.172003 6.945770 0.249993 -0.067077 -0.000822 -0.007425 3 N -0.067077 0.249993 6.945770 0.172003 -0.034404 0.001976 4 C 0.014591 -0.067077 0.172003 5.026476 0.231081 -0.074949 5 C -0.000586 -0.000822 -0.034404 0.231081 4.720813 0.846135 6 N 0.000039 -0.007425 0.001976 -0.074949 0.846135 6.707472 7 C -0.000589 0.000916 -0.052681 0.367840 -0.058136 -0.002453 8 H -0.000120 0.001525 -0.001493 -0.027610 -0.003644 0.000070 9 H -0.000022 0.000075 0.000618 -0.027979 0.005379 -0.000013 10 H 0.000005 -0.000046 0.003556 -0.022865 -0.003161 -0.000184 11 C -0.000589 0.000916 -0.052681 0.367840 -0.058136 -0.002453 12 H -0.000120 0.001525 -0.001493 -0.027610 -0.003644 0.000070 13 H 0.000005 -0.000046 0.003556 -0.022865 -0.003161 -0.000184 14 H -0.000022 0.000075 0.000618 -0.027979 0.005379 -0.000013 15 C 0.367840 -0.052681 0.000916 -0.000589 0.000032 0.000001 16 H -0.022865 0.003556 -0.000046 0.000005 0.000000 0.000000 17 H -0.027979 0.000618 0.000075 -0.000022 0.000020 -0.000005 18 H -0.027610 -0.001493 0.001525 -0.000120 0.000013 0.000000 19 C 0.231081 -0.034404 -0.000822 -0.000586 -0.000157 -0.000004 20 N -0.074949 0.001976 -0.007425 0.000039 -0.000004 0.000000 21 C 0.367840 -0.052681 0.000916 -0.000589 0.000032 0.000001 22 H -0.022865 0.003556 -0.000046 0.000005 0.000000 0.000000 23 H -0.027610 -0.001493 0.001525 -0.000120 0.000013 0.000000 24 H -0.027979 0.000618 0.000075 -0.000022 0.000020 -0.000005 7 8 9 10 11 12 1 C -0.000589 -0.000120 -0.000022 0.000005 -0.000589 -0.000120 2 N 0.000916 0.001525 0.000075 -0.000046 0.000916 0.001525 3 N -0.052681 -0.001493 0.000618 0.003556 -0.052681 -0.001493 4 C 0.367840 -0.027610 -0.027979 -0.022865 0.367840 -0.027610 5 C -0.058136 -0.003644 0.005379 -0.003161 -0.058136 -0.003644 6 N -0.002453 0.000070 -0.000013 -0.000184 -0.002453 0.000070 7 C 5.154388 0.364617 0.362425 0.365237 -0.057239 0.004979 8 H 0.364617 0.542227 -0.025478 -0.025106 0.004979 -0.000165 9 H 0.362425 -0.025478 0.535995 -0.025491 -0.004713 -0.000004 10 H 0.365237 -0.025106 -0.025491 0.535776 -0.003527 -0.000021 11 C -0.057239 0.004979 -0.004713 -0.003527 5.154388 0.364617 12 H 0.004979 -0.000165 -0.000004 -0.000021 0.364617 0.542227 13 H -0.003527 -0.000021 0.000016 0.002812 0.365237 -0.025106 14 H -0.004713 -0.000004 0.003644 0.000016 0.362425 -0.025478 15 C -0.000004 0.000002 0.000000 0.000000 0.000069 0.000001 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000001 18 H 0.000002 0.000000 0.000000 0.000000 0.000001 0.000074 19 C 0.000032 0.000013 0.000020 0.000000 0.000032 0.000013 20 N 0.000001 0.000000 -0.000005 0.000000 0.000001 0.000000 21 C 0.000069 0.000001 0.000001 0.000000 -0.000004 0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 0.000074 0.000001 0.000000 0.000002 0.000000 24 H 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000005 -0.000022 0.367840 -0.022865 -0.027979 -0.027610 2 N -0.000046 0.000075 -0.052681 0.003556 0.000618 -0.001493 3 N 0.003556 0.000618 0.000916 -0.000046 0.000075 0.001525 4 C -0.022865 -0.027979 -0.000589 0.000005 -0.000022 -0.000120 5 C -0.003161 0.005379 0.000032 0.000000 0.000020 0.000013 6 N -0.000184 -0.000013 0.000001 0.000000 -0.000005 0.000000 7 C -0.003527 -0.004713 -0.000004 0.000000 0.000000 0.000002 8 H -0.000021 -0.000004 0.000002 0.000000 0.000000 0.000000 9 H 0.000016 0.003644 0.000000 0.000000 0.000000 0.000000 10 H 0.002812 0.000016 0.000000 0.000000 0.000000 0.000000 11 C 0.365237 0.362425 0.000069 0.000000 0.000001 0.000001 12 H -0.025106 -0.025478 0.000001 0.000000 0.000001 0.000074 13 H 0.535776 -0.025491 0.000000 0.000000 0.000000 0.000000 14 H -0.025491 0.535995 0.000001 0.000000 0.000000 0.000001 15 C 0.000000 0.000001 5.154388 0.365237 0.362425 0.364617 16 H 0.000000 0.000000 0.365237 0.535776 -0.025491 -0.025106 17 H 0.000000 0.000000 0.362425 -0.025491 0.535995 -0.025478 18 H 0.000000 0.000001 0.364617 -0.025106 -0.025478 0.542227 19 C 0.000000 0.000020 -0.058136 -0.003161 0.005379 -0.003644 20 N 0.000000 -0.000005 -0.002453 -0.000184 -0.000013 0.000070 21 C 0.000000 0.000000 -0.057239 -0.003527 -0.004713 0.004979 22 H 0.000000 0.000000 -0.003527 0.002812 0.000016 -0.000021 23 H 0.000000 0.000000 0.004979 -0.000021 -0.000004 -0.000165 24 H 0.000000 0.000000 -0.004713 0.000016 0.003644 -0.000004 19 20 21 22 23 24 1 C 0.231081 -0.074949 0.367840 -0.022865 -0.027610 -0.027979 2 N -0.034404 0.001976 -0.052681 0.003556 -0.001493 0.000618 3 N -0.000822 -0.007425 0.000916 -0.000046 0.001525 0.000075 4 C -0.000586 0.000039 -0.000589 0.000005 -0.000120 -0.000022 5 C -0.000157 -0.000004 0.000032 0.000000 0.000013 0.000020 6 N -0.000004 0.000000 0.000001 0.000000 0.000000 -0.000005 7 C 0.000032 0.000001 0.000069 0.000000 0.000001 0.000001 8 H 0.000013 0.000000 0.000001 0.000000 0.000074 0.000001 9 H 0.000020 -0.000005 0.000001 0.000000 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000032 0.000001 -0.000004 0.000000 0.000002 0.000000 12 H 0.000013 0.000000 0.000002 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000020 -0.000005 0.000000 0.000000 0.000000 0.000000 15 C -0.058136 -0.002453 -0.057239 -0.003527 0.004979 -0.004713 16 H -0.003161 -0.000184 -0.003527 0.002812 -0.000021 0.000016 17 H 0.005379 -0.000013 -0.004713 0.000016 -0.000004 0.003644 18 H -0.003644 0.000070 0.004979 -0.000021 -0.000165 -0.000004 19 C 4.720813 0.846135 -0.058136 -0.003161 -0.003644 0.005379 20 N 0.846135 6.707472 -0.002453 -0.000184 0.000070 -0.000013 21 C -0.058136 -0.002453 5.154388 0.365237 0.364617 0.362425 22 H -0.003161 -0.000184 0.365237 0.535776 -0.025106 -0.025491 23 H -0.003644 0.000070 0.364617 -0.025106 0.542227 -0.025478 24 H 0.005379 -0.000013 0.362425 -0.025491 -0.025478 0.535995 Mulliken atomic charges: 1 1 C 0.121101 2 N -0.164954 3 N -0.164954 4 C 0.121101 5 C 0.356936 6 N -0.468076 7 C -0.441166 8 H 0.170132 9 H 0.175531 10 H 0.173000 11 C -0.441166 12 H 0.170132 13 H 0.173000 14 H 0.175531 15 C -0.441166 16 H 0.173000 17 H 0.175531 18 H 0.170132 19 C 0.356936 20 N -0.468076 21 C -0.441166 22 H 0.173000 23 H 0.170132 24 H 0.175531 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121101 2 N -0.164954 3 N -0.164954 4 C 0.121101 5 C 0.356936 6 N -0.468076 7 C 0.077496 11 C 0.077496 15 C 0.077496 19 C 0.356936 20 N -0.468076 21 C 0.077496 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2360.6489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.2855 YY= -58.5717 ZZ= -66.6849 XY= -10.7199 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4382 YY= 16.2757 ZZ= 8.1625 XY= -10.7199 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2001.1617 YYYY= -1162.2536 ZZZZ= -394.6240 XXXY= 277.5282 XXXZ= 0.0000 YYYX= 289.7920 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -425.9359 XXZZ= -319.8807 YYZZ= -262.7607 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 102.2676 N-N= 6.649882638309D+02 E-N=-2.561393656544D+03 KE= 5.256422995951D+02 Symmetry AG KE= 2.193854580903D+02 Symmetry BG KE= 4.397475703460D+01 Symmetry AU KE= 4.729352861416D+01 Symmetry BU KE= 2.149885558560D+02 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 0.002927772 0.000000000 -0.013003436 2 7 0.012915798 0.000000000 -0.001481713 3 7 -0.012915798 0.000000000 0.001481713 4 6 -0.002927772 0.000000000 0.013003436 5 6 0.002711290 0.000000000 -0.006514978 6 7 -0.000853913 0.000000000 0.001354865 7 6 0.009697860 -0.018651886 0.000700443 8 1 0.004939274 0.010614128 0.003961280 9 1 -0.012008253 0.002913230 0.002534714 10 1 -0.002667880 0.003025790 -0.012878010 11 6 0.009697860 0.018651886 0.000700443 12 1 0.004939274 -0.010614128 0.003961280 13 1 -0.002667880 -0.003025790 -0.012878010 14 1 -0.012008253 -0.002913230 0.002534714 15 6 -0.009697860 0.018651886 -0.000700443 16 1 0.002667880 -0.003025790 0.012878010 17 1 0.012008253 -0.002913230 -0.002534714 18 1 -0.004939274 -0.010614128 -0.003961280 19 6 -0.002711290 0.000000000 0.006514978 20 7 0.000853913 0.000000000 -0.001354865 21 6 -0.009697860 -0.018651886 -0.000700443 22 1 0.002667880 0.003025790 0.012878010 23 1 -0.004939274 0.010614128 -0.003961280 24 1 0.012008253 0.002913230 -0.002534714 ------------------------------------------------------------------- Cartesian Forces: Max 0.018651886 RMS 0.007943983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013708359 RMS 0.004854778 Search for a local minimum. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00248 0.00248 0.00248 0.00248 0.00492 Eigenvalues --- 0.00492 0.03311 0.04871 0.04871 0.04871 Eigenvalues --- 0.04871 0.05369 0.05369 0.05369 0.05369 Eigenvalues --- 0.05441 0.05441 0.05441 0.05441 0.05793 Eigenvalues --- 0.05793 0.06972 0.06972 0.09125 0.09125 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 0.17872 0.17872 0.20826 Eigenvalues --- 0.20826 0.25000 0.25000 0.28592 0.28592 Eigenvalues --- 0.28592 0.28592 0.32122 0.32122 0.32122 Eigenvalues --- 0.32122 0.32134 0.32134 0.32134 0.32134 Eigenvalues --- 0.32151 0.32151 0.32151 0.32151 0.33348 Eigenvalues --- 0.33348 0.33372 0.33372 0.84123 1.27995 Eigenvalues --- 1.27995 RFO step: Lambda=-9.46930375D-03 EMin= 2.47710775D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03777655 RMS(Int)= 0.00053505 Iteration 2 RMS(Cart)= 0.00066326 RMS(Int)= 0.00022972 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00022972 ClnCor: largest displacement from symmetrization is 1.98D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81703 -0.00352 0.00000 -0.01027 -0.01027 2.80676 R2 2.90862 -0.00007 0.00000 -0.00023 -0.00035 2.90827 R3 2.81745 -0.00380 0.00000 -0.01107 -0.01107 2.80638 R4 2.90862 -0.00007 0.00000 -0.00023 -0.00035 2.90827 R5 2.35766 -0.01371 0.00000 -0.01611 -0.01611 2.34154 R6 2.81703 -0.00352 0.00000 -0.01027 -0.01027 2.80676 R7 2.81745 -0.00380 0.00000 -0.01107 -0.01107 2.80638 R8 2.90862 -0.00007 0.00000 -0.00023 -0.00035 2.90827 R9 2.90862 -0.00007 0.00000 -0.00023 -0.00035 2.90827 R10 2.19150 0.00136 0.00000 0.00106 0.00106 2.19256 R11 2.10621 -0.01232 0.00000 -0.03727 -0.03727 2.06894 R12 2.10568 -0.01220 0.00000 -0.03687 -0.03687 2.06881 R13 2.10599 -0.01311 0.00000 -0.03962 -0.03962 2.06637 R14 2.10621 -0.01232 0.00000 -0.03727 -0.03727 2.06894 R15 2.10599 -0.01311 0.00000 -0.03962 -0.03962 2.06637 R16 2.10568 -0.01220 0.00000 -0.03687 -0.03687 2.06881 R17 2.10599 -0.01311 0.00000 -0.03962 -0.03962 2.06637 R18 2.10568 -0.01220 0.00000 -0.03687 -0.03687 2.06881 R19 2.10621 -0.01232 0.00000 -0.03727 -0.03727 2.06894 R20 2.19150 0.00136 0.00000 0.00106 0.00106 2.19256 R21 2.10599 -0.01311 0.00000 -0.03962 -0.03962 2.06637 R22 2.10621 -0.01232 0.00000 -0.03727 -0.03727 2.06894 R23 2.10568 -0.01220 0.00000 -0.03687 -0.03687 2.06881 A1 1.88829 -0.00294 0.00000 -0.02954 -0.02929 1.85900 A2 1.98956 0.00042 0.00000 -0.00555 -0.00518 1.98438 A3 1.88829 -0.00294 0.00000 -0.02954 -0.02929 1.85900 A4 1.88618 0.00082 0.00000 0.02243 0.02164 1.90782 A5 1.92539 0.00406 0.00000 0.02116 0.02042 1.94581 A6 1.88618 0.00082 0.00000 0.02243 0.02164 1.90782 A7 1.97975 0.00438 0.00000 0.01688 0.01688 1.99663 A8 1.97975 0.00438 0.00000 0.01688 0.01688 1.99663 A9 1.98956 0.00042 0.00000 -0.00555 -0.00518 1.98438 A10 1.88829 -0.00294 0.00000 -0.02954 -0.02929 1.85900 A11 1.88829 -0.00294 0.00000 -0.02954 -0.02929 1.85900 A12 1.88618 0.00082 0.00000 0.02243 0.02164 1.90782 A13 1.88618 0.00082 0.00000 0.02243 0.02164 1.90782 A14 1.92539 0.00406 0.00000 0.02116 0.02042 1.94581 A15 1.93671 0.00043 0.00000 0.00375 0.00374 1.94045 A16 1.93923 -0.00362 0.00000 -0.02118 -0.02132 1.91791 A17 1.94709 -0.00382 0.00000 -0.02400 -0.02415 1.92294 A18 1.87668 0.00203 0.00000 0.01474 0.01478 1.89146 A19 1.88225 0.00175 0.00000 0.00996 0.00996 1.89221 A20 1.87894 0.00367 0.00000 0.01936 0.01904 1.89797 A21 1.93671 0.00043 0.00000 0.00375 0.00374 1.94045 A22 1.94709 -0.00382 0.00000 -0.02400 -0.02415 1.92294 A23 1.93923 -0.00362 0.00000 -0.02118 -0.02132 1.91791 A24 1.88225 0.00175 0.00000 0.00996 0.00996 1.89221 A25 1.87668 0.00203 0.00000 0.01474 0.01478 1.89146 A26 1.87894 0.00367 0.00000 0.01936 0.01904 1.89797 A27 1.94709 -0.00382 0.00000 -0.02400 -0.02415 1.92294 A28 1.93923 -0.00362 0.00000 -0.02118 -0.02132 1.91791 A29 1.93671 0.00043 0.00000 0.00375 0.00374 1.94045 A30 1.87894 0.00367 0.00000 0.01936 0.01904 1.89797 A31 1.88225 0.00175 0.00000 0.00996 0.00996 1.89221 A32 1.87668 0.00203 0.00000 0.01474 0.01478 1.89146 A33 1.94709 -0.00382 0.00000 -0.02400 -0.02415 1.92294 A34 1.93671 0.00043 0.00000 0.00375 0.00374 1.94045 A35 1.93923 -0.00362 0.00000 -0.02118 -0.02132 1.91791 A36 1.88225 0.00175 0.00000 0.00996 0.00996 1.89221 A37 1.87894 0.00367 0.00000 0.01936 0.01904 1.89797 A38 1.87668 0.00203 0.00000 0.01474 0.01478 1.89146 A39 3.17852 0.00177 0.00000 0.03036 0.03001 3.20853 A40 3.17852 0.00177 0.00000 0.03036 0.03001 3.20853 A41 3.15286 0.00049 0.00000 0.00839 0.00965 3.16250 A42 3.13033 -0.00049 0.00000 -0.00839 -0.00965 3.12068 D1 -2.09861 0.00076 0.00000 -0.00402 -0.00363 -2.10224 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09861 -0.00076 0.00000 0.00401 0.00363 2.10224 D4 -3.11023 0.00096 0.00000 0.02129 0.02123 -3.08900 D5 -1.01340 0.00057 0.00000 0.01523 0.01537 -0.99803 D6 1.07363 0.00102 0.00000 0.02228 0.02232 1.09595 D7 1.01085 0.00174 0.00000 0.03238 0.03252 1.04337 D8 3.10767 0.00136 0.00000 0.02632 0.02666 3.13434 D9 -1.08847 0.00181 0.00000 0.03337 0.03361 -1.05487 D10 -1.04779 -0.00204 0.00000 -0.01996 -0.02005 -1.06784 D11 1.04904 -0.00242 0.00000 -0.02602 -0.02590 1.02313 D12 3.13607 -0.00197 0.00000 -0.01897 -0.01896 3.11711 D13 3.11023 -0.00096 0.00000 -0.02129 -0.02123 3.08900 D14 -1.07363 -0.00102 0.00000 -0.02228 -0.02232 -1.09595 D15 1.01340 -0.00057 0.00000 -0.01523 -0.01537 0.99803 D16 1.04779 0.00204 0.00000 0.01996 0.02005 1.06784 D17 -3.13607 0.00197 0.00000 0.01897 0.01896 -3.11711 D18 -1.04904 0.00242 0.00000 0.02602 0.02590 -1.02313 D19 -1.01085 -0.00174 0.00000 -0.03238 -0.03252 -1.04337 D20 1.08847 -0.00181 0.00000 -0.03338 -0.03361 1.05487 D21 -3.10767 -0.00136 0.00000 -0.02632 -0.02666 -3.13434 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.09861 -0.00076 0.00000 0.00402 0.00363 2.10224 D25 -2.09861 0.00076 0.00000 -0.00401 -0.00363 -2.10224 D26 -1.07363 -0.00102 0.00000 -0.02228 -0.02232 -1.09595 D27 1.01340 -0.00057 0.00000 -0.01523 -0.01537 0.99803 D28 3.11023 -0.00096 0.00000 -0.02129 -0.02123 3.08900 D29 1.08847 -0.00181 0.00000 -0.03337 -0.03361 1.05487 D30 -3.10767 -0.00136 0.00000 -0.02632 -0.02666 -3.13434 D31 -1.01085 -0.00174 0.00000 -0.03238 -0.03252 -1.04337 D32 -3.13607 0.00197 0.00000 0.01897 0.01896 -3.11711 D33 -1.04904 0.00242 0.00000 0.02602 0.02590 -1.02313 D34 1.04779 0.00204 0.00000 0.01996 0.02005 1.06784 D35 1.07363 0.00102 0.00000 0.02228 0.02232 1.09595 D36 -3.11023 0.00096 0.00000 0.02129 0.02123 -3.08900 D37 -1.01340 0.00057 0.00000 0.01523 0.01537 -0.99803 D38 -1.08847 0.00181 0.00000 0.03338 0.03361 -1.05487 D39 1.01085 0.00174 0.00000 0.03238 0.03252 1.04337 D40 3.10767 0.00136 0.00000 0.02632 0.02666 3.13434 D41 3.13607 -0.00197 0.00000 -0.01897 -0.01896 3.11711 D42 -1.04779 -0.00204 0.00000 -0.01996 -0.02005 -1.06784 D43 1.04904 -0.00242 0.00000 -0.02602 -0.02590 1.02313 Item Value Threshold Converged? Maximum Force 0.013708 0.000450 NO RMS Force 0.004855 0.000300 NO Maximum Displacement 0.098674 0.001800 NO RMS Displacement 0.037866 0.001200 NO Predicted change in Energy=-5.025937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023540 0.000000 -0.007345 2 7 0 0.010433 0.000000 1.477872 3 7 0 1.134306 0.000000 1.999652 4 6 0 1.121199 0.000000 3.484870 5 6 0 -0.243875 0.000000 4.069683 6 7 0 -1.275909 0.000000 4.599863 7 6 0 1.865064 -1.272011 3.928878 8 1 0 1.344752 -2.173437 3.589207 9 1 0 2.875975 -1.278093 3.508718 10 1 0 1.937568 -1.305248 5.019441 11 6 0 1.865064 1.272011 3.928878 12 1 0 1.344752 2.173437 3.589207 13 1 0 1.937568 1.305248 5.019441 14 1 0 2.875975 1.278093 3.508718 15 6 0 -0.720325 1.272011 -0.451354 16 1 0 -0.792829 1.305248 -1.541916 17 1 0 -1.731236 1.278093 -0.031194 18 1 0 -0.200013 2.173437 -0.111683 19 6 0 1.388614 0.000000 -0.592159 20 7 0 2.420648 0.000000 -1.122339 21 6 0 -0.720325 -1.272011 -0.451354 22 1 0 -0.792829 -1.305248 -1.541916 23 1 0 -0.200013 -2.173437 -0.111683 24 1 0 -1.731236 -1.278093 -0.031194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485275 0.000000 3 N 2.293871 1.239091 0.000000 4 C 3.660659 2.293871 1.485275 0.000000 5 C 4.085789 2.604258 2.486848 1.485071 0.000000 6 N 4.786955 3.376611 3.545453 2.643735 1.160252 7 C 4.528033 3.326425 2.423620 1.538990 2.466873 8 H 4.405067 3.310887 2.700889 2.187393 2.734670 9 H 4.704531 3.737538 2.635187 2.171020 3.417845 10 H 5.534957 4.237951 3.386447 2.173715 2.713743 11 C 4.528033 3.326425 2.423620 1.538990 2.466873 12 H 4.405067 3.310887 2.700889 2.187393 2.734670 13 H 5.534957 4.237951 3.386447 2.173715 2.713743 14 H 4.704531 3.737538 2.635187 2.171020 3.417845 15 C 1.538990 2.423620 3.326425 4.528033 4.720677 16 H 2.173715 3.386447 4.237951 5.534957 5.787493 17 H 2.171020 2.635187 3.737538 4.704531 4.545653 18 H 2.187393 2.700889 3.310887 4.405067 4.712703 19 C 1.485071 2.486848 2.604258 4.085789 4.939412 20 N 2.643735 3.545453 3.376611 4.786955 5.835819 21 C 1.538990 2.423620 3.326425 4.528033 4.720677 22 H 2.173715 3.386447 4.237951 5.534957 5.787493 23 H 2.187393 2.700889 3.310887 4.405067 4.712703 24 H 2.171020 2.635187 3.737538 4.704531 4.545653 6 7 8 9 10 6 N 0.000000 7 C 3.454554 0.000000 8 H 3.551495 1.094837 0.000000 9 H 4.479091 1.094766 1.775601 0.000000 10 H 3.493730 1.093475 1.775035 1.778659 0.000000 11 C 3.454554 2.544023 3.501030 2.775159 2.799437 12 H 3.551495 3.501030 4.346873 3.776795 3.807656 13 H 3.493730 2.799437 3.807656 3.136326 2.610496 14 H 4.479091 2.775159 3.776795 2.556187 3.136326 15 C 5.238462 5.687066 5.697525 5.926093 6.605774 16 H 6.297499 6.605774 6.557357 6.755937 7.571074 17 H 4.825716 5.926093 5.872143 6.347555 6.755937 18 H 5.299061 5.697525 5.914237 5.872143 6.557357 19 C 5.835819 4.720677 4.712703 4.545653 5.787493 20 N 6.812351 5.238462 5.299061 4.825716 6.297499 21 C 5.238462 5.086322 4.626364 5.349353 6.082359 22 H 6.297499 6.082359 5.625960 6.242577 7.106790 23 H 5.299061 4.626364 4.010347 4.834320 5.625960 24 H 4.825716 5.349353 4.834320 5.810109 6.242577 11 12 13 14 15 11 C 0.000000 12 H 1.094837 0.000000 13 H 1.093475 1.775035 0.000000 14 H 1.094766 1.775601 1.778659 0.000000 15 C 5.086322 4.626364 6.082359 5.349353 0.000000 16 H 6.082359 5.625960 7.106790 6.242577 1.093475 17 H 5.349353 4.834320 6.242577 5.810109 1.094766 18 H 4.626364 4.010347 5.625960 4.834320 1.094837 19 C 4.720677 4.712703 5.787493 4.545653 2.466873 20 N 5.238462 5.299061 6.297499 4.825716 3.454554 21 C 5.687066 5.697525 6.605774 5.926093 2.544023 22 H 6.605774 6.557357 7.571074 6.755937 2.799437 23 H 5.697525 5.914237 6.557357 5.872143 3.501030 24 H 5.926093 5.872143 6.755937 6.347555 2.775159 16 17 18 19 20 16 H 0.000000 17 H 1.778659 0.000000 18 H 1.775035 1.775601 0.000000 19 C 2.713743 3.417845 2.734670 0.000000 20 N 3.493730 4.479091 3.551495 1.160252 0.000000 21 C 2.799437 2.775159 3.501030 2.466873 3.454554 22 H 2.610496 3.136326 3.807656 2.713743 3.493730 23 H 3.807656 3.776795 4.346873 2.734670 3.551495 24 H 3.136326 2.556187 3.776795 3.417845 4.479091 21 22 23 24 21 C 0.000000 22 H 1.093475 0.000000 23 H 1.094837 1.775035 0.000000 24 H 1.094766 1.778659 1.775601 0.000000 Stoichiometry C8H12N4 Framework group C2H[SGH(C4N4),X(C4H12)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218032 1.366201 0.000000 2 7 0 0.063994 0.616232 0.000000 3 7 0 -0.063994 -0.616232 0.000000 4 6 0 1.218032 -1.366201 0.000000 5 6 0 2.419838 -0.493793 0.000000 6 7 0 3.404038 0.120645 0.000000 7 6 0 1.218032 -2.232502 1.272011 8 1 0 1.193044 -1.611635 2.173437 9 1 0 0.339128 -2.885192 1.278093 10 1 0 2.117301 -2.853709 1.305248 11 6 0 1.218032 -2.232502 -1.272011 12 1 0 1.193044 -1.611635 -2.173437 13 1 0 2.117301 -2.853709 -1.305248 14 1 0 0.339128 -2.885192 -1.278093 15 6 0 -1.218032 2.232502 -1.272011 16 1 0 -2.117301 2.853709 -1.305248 17 1 0 -0.339128 2.885192 -1.278093 18 1 0 -1.193044 1.611635 -2.173437 19 6 0 -2.419838 0.493793 0.000000 20 7 0 -3.404038 -0.120645 0.000000 21 6 0 -1.218032 2.232502 1.272011 22 1 0 -2.117301 2.853709 1.305248 23 1 0 -1.193044 1.611635 2.173437 24 1 0 -0.339128 2.885192 1.278093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4470967 0.5979876 0.5188444 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of BG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. There are 65 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.8683581818 Hartrees. NAtoms= 24 NActive= 24 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 65 37 37 65 NBsUse= 204 1.00D-06 NBFU= 65 37 37 65 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 (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) Virtual (BG) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (BG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (BG) (AG) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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(RB3LYP) = -531.006961109 A.U. after 12 cycles Convg = 0.5375D-08 -V/T = 2.0095 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 0.002918211 0.000000000 -0.002495268 2 7 0.003270881 0.000000000 0.001718568 3 7 -0.003270881 0.000000000 -0.001718568 4 6 -0.002918211 0.000000000 0.002495268 5 6 0.001439209 0.000000000 -0.000920575 6 7 -0.000294939 0.000000000 -0.000347286 7 6 0.002506990 -0.003201310 0.000489035 8 1 -0.000567097 0.001061181 0.000024272 9 1 -0.000731402 0.001013672 -0.000510771 10 1 -0.000206361 0.000344020 0.000309381 11 6 0.002506990 0.003201310 0.000489035 12 1 -0.000567097 -0.001061181 0.000024272 13 1 -0.000206361 -0.000344020 0.000309381 14 1 -0.000731402 -0.001013672 -0.000510771 15 6 -0.002506990 0.003201310 -0.000489035 16 1 0.000206361 -0.000344020 -0.000309381 17 1 0.000731402 -0.001013672 0.000510771 18 1 0.000567097 -0.001061181 -0.000024272 19 6 -0.001439209 0.000000000 0.000920575 20 7 0.000294939 0.000000000 0.000347286 21 6 -0.002506990 -0.003201310 -0.000489035 22 1 0.000206361 0.000344020 -0.000309381 23 1 0.000567097 0.001061181 -0.000024272 24 1 0.000731402 0.001013672 0.000510771 ------------------------------------------------------------------- Cartesian Forces: Max 0.003270881 RMS 0.001415416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002682449 RMS 0.000771215 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.16D-03 DEPred=-5.03D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0854D-01 Trust test= 1.03D+00 RLast= 2.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00248 0.00248 0.00248 0.00492 Eigenvalues --- 0.00492 0.03311 0.04870 0.04871 0.04871 Eigenvalues --- 0.04916 0.05491 0.05493 0.05493 0.05493 Eigenvalues --- 0.05595 0.05610 0.05610 0.05610 0.05691 Eigenvalues --- 0.05750 0.06871 0.06886 0.09432 0.09432 Eigenvalues --- 0.14896 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16231 0.17990 0.17990 0.20552 Eigenvalues --- 0.20786 0.24681 0.25000 0.28394 0.28592 Eigenvalues --- 0.28592 0.28592 0.31556 0.32122 0.32122 Eigenvalues --- 0.32122 0.32134 0.32134 0.32134 0.32139 Eigenvalues --- 0.32151 0.32151 0.32151 0.32406 0.33324 Eigenvalues --- 0.33348 0.33372 0.35345 0.83484 1.27990 Eigenvalues --- 1.27995 RFO step: Lambda=-4.48040788D-04 EMin= 2.47533600D-03 Quartic linear search produced a step of 0.07826. Iteration 1 RMS(Cart)= 0.02355229 RMS(Int)= 0.00037575 Iteration 2 RMS(Cart)= 0.00038762 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002789 ClnCor: largest displacement from symmetrization is 1.28D-03 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80676 0.00184 -0.00080 0.00641 0.00561 2.81237 R2 2.90827 0.00122 -0.00003 0.00461 0.00466 2.91293 R3 2.80638 -0.00155 -0.00087 -0.00450 -0.00537 2.80101 R4 2.90827 0.00122 -0.00003 0.00461 0.00466 2.91293 R5 2.34154 -0.00268 -0.00126 -0.00272 -0.00398 2.33756 R6 2.80676 0.00184 -0.00080 0.00641 0.00561 2.81237 R7 2.80638 -0.00155 -0.00087 -0.00450 -0.00537 2.80101 R8 2.90827 0.00122 -0.00003 0.00461 0.00466 2.91293 R9 2.90827 0.00122 -0.00003 0.00461 0.00466 2.91293 R10 2.19256 0.00010 0.00008 0.00004 0.00012 2.19268 R11 2.06894 -0.00061 -0.00292 -0.00030 -0.00322 2.06572 R12 2.06881 -0.00048 -0.00289 0.00012 -0.00277 2.06604 R13 2.06637 0.00028 -0.00310 0.00281 -0.00029 2.06608 R14 2.06894 -0.00061 -0.00292 -0.00030 -0.00322 2.06572 R15 2.06637 0.00028 -0.00310 0.00281 -0.00029 2.06608 R16 2.06881 -0.00048 -0.00289 0.00012 -0.00277 2.06604 R17 2.06637 0.00028 -0.00310 0.00281 -0.00029 2.06608 R18 2.06881 -0.00048 -0.00289 0.00012 -0.00277 2.06604 R19 2.06894 -0.00061 -0.00292 -0.00030 -0.00322 2.06572 R20 2.19256 0.00010 0.00008 0.00004 0.00012 2.19268 R21 2.06637 0.00028 -0.00310 0.00281 -0.00029 2.06608 R22 2.06894 -0.00061 -0.00292 -0.00030 -0.00322 2.06572 R23 2.06881 -0.00048 -0.00289 0.00012 -0.00277 2.06604 A1 1.85900 -0.00011 -0.00229 -0.00260 -0.00494 1.85406 A2 1.98438 -0.00036 -0.00041 -0.00288 -0.00324 1.98114 A3 1.85900 -0.00011 -0.00229 -0.00260 -0.00494 1.85406 A4 1.90782 0.00049 0.00169 0.00528 0.00696 1.91478 A5 1.94581 -0.00047 0.00160 -0.00305 -0.00156 1.94424 A6 1.90782 0.00049 0.00169 0.00528 0.00696 1.91478 A7 1.99663 0.00162 0.00132 0.00614 0.00746 2.00409 A8 1.99663 0.00162 0.00132 0.00614 0.00746 2.00409 A9 1.98438 -0.00036 -0.00041 -0.00288 -0.00324 1.98114 A10 1.85900 -0.00011 -0.00229 -0.00260 -0.00494 1.85406 A11 1.85900 -0.00011 -0.00229 -0.00260 -0.00494 1.85406 A12 1.90782 0.00049 0.00169 0.00528 0.00696 1.91478 A13 1.90782 0.00049 0.00169 0.00528 0.00696 1.91478 A14 1.94581 -0.00047 0.00160 -0.00305 -0.00156 1.94424 A15 1.94045 -0.00110 0.00029 -0.00810 -0.00782 1.93264 A16 1.91791 -0.00149 -0.00167 -0.00901 -0.01073 1.90718 A17 1.92294 -0.00007 -0.00189 0.00142 -0.00049 1.92244 A18 1.89146 0.00122 0.00116 0.00613 0.00723 1.89869 A19 1.89221 0.00063 0.00078 0.00394 0.00472 1.89693 A20 1.89797 0.00090 0.00149 0.00617 0.00763 1.90561 A21 1.94045 -0.00110 0.00029 -0.00810 -0.00782 1.93264 A22 1.92294 -0.00007 -0.00189 0.00142 -0.00049 1.92244 A23 1.91791 -0.00149 -0.00167 -0.00901 -0.01073 1.90718 A24 1.89221 0.00063 0.00078 0.00394 0.00472 1.89693 A25 1.89146 0.00122 0.00116 0.00613 0.00723 1.89869 A26 1.89797 0.00090 0.00149 0.00617 0.00763 1.90561 A27 1.92294 -0.00007 -0.00189 0.00142 -0.00049 1.92244 A28 1.91791 -0.00149 -0.00167 -0.00901 -0.01073 1.90718 A29 1.94045 -0.00110 0.00029 -0.00810 -0.00782 1.93264 A30 1.89797 0.00090 0.00149 0.00617 0.00763 1.90561 A31 1.89221 0.00063 0.00078 0.00394 0.00472 1.89693 A32 1.89146 0.00122 0.00116 0.00613 0.00723 1.89869 A33 1.92294 -0.00007 -0.00189 0.00142 -0.00049 1.92244 A34 1.94045 -0.00110 0.00029 -0.00810 -0.00782 1.93264 A35 1.91791 -0.00149 -0.00167 -0.00901 -0.01073 1.90718 A36 1.89221 0.00063 0.00078 0.00394 0.00472 1.89693 A37 1.89797 0.00090 0.00149 0.00617 0.00763 1.90561 A38 1.89146 0.00122 0.00116 0.00613 0.00723 1.89869 A39 3.20853 -0.00093 0.00235 -0.02242 -0.01985 3.18868 A40 3.20853 -0.00093 0.00235 -0.02242 -0.01985 3.18868 A41 3.16250 -0.00026 0.00076 -0.00627 -0.00633 3.15618 A42 3.12068 0.00026 -0.00076 0.00627 0.00633 3.12701 D1 -2.10224 -0.00033 -0.00028 -0.00307 -0.00336 -2.10560 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.10224 0.00033 0.00028 0.00308 0.00336 2.10560 D4 -3.08900 0.00014 0.00166 0.03232 0.03394 -3.05506 D5 -0.99803 0.00027 0.00120 0.03516 0.03631 -0.96172 D6 1.09595 0.00011 0.00175 0.03170 0.03343 1.12938 D7 1.04337 0.00035 0.00255 0.03432 0.03685 1.08021 D8 3.13434 0.00048 0.00209 0.03715 0.03921 -3.10963 D9 -1.05487 0.00032 0.00263 0.03370 0.03633 -1.01853 D10 -1.06784 -0.00029 -0.00157 0.02613 0.02441 -1.04343 D11 1.02313 -0.00016 -0.00203 0.02896 0.02678 1.04991 D12 3.11711 -0.00032 -0.00148 0.02551 0.02390 3.14101 D13 3.08900 -0.00014 -0.00166 -0.03232 -0.03394 3.05506 D14 -1.09595 -0.00011 -0.00175 -0.03171 -0.03343 -1.12938 D15 0.99803 -0.00027 -0.00120 -0.03516 -0.03631 0.96172 D16 1.06784 0.00029 0.00157 -0.02613 -0.02441 1.04343 D17 -3.11711 0.00032 0.00148 -0.02551 -0.02390 -3.14101 D18 -1.02313 0.00016 0.00203 -0.02896 -0.02678 -1.04991 D19 -1.04337 -0.00035 -0.00255 -0.03432 -0.03685 -1.08021 D20 1.05487 -0.00032 -0.00263 -0.03370 -0.03633 1.01853 D21 -3.13434 -0.00048 -0.00209 -0.03715 -0.03921 3.10963 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.10224 0.00033 0.00028 0.00307 0.00336 2.10560 D25 -2.10224 -0.00033 -0.00028 -0.00308 -0.00336 -2.10560 D26 -1.09595 -0.00011 -0.00175 -0.03170 -0.03343 -1.12938 D27 0.99803 -0.00027 -0.00120 -0.03516 -0.03631 0.96172 D28 3.08900 -0.00014 -0.00166 -0.03232 -0.03394 3.05506 D29 1.05487 -0.00032 -0.00263 -0.03370 -0.03633 1.01853 D30 -3.13434 -0.00048 -0.00209 -0.03715 -0.03921 3.10963 D31 -1.04337 -0.00035 -0.00255 -0.03432 -0.03685 -1.08021 D32 -3.11711 0.00032 0.00148 -0.02551 -0.02390 -3.14101 D33 -1.02313 0.00016 0.00203 -0.02896 -0.02678 -1.04991 D34 1.06784 0.00029 0.00157 -0.02613 -0.02441 1.04343 D35 1.09595 0.00011 0.00175 0.03171 0.03343 1.12938 D36 -3.08900 0.00014 0.00166 0.03232 0.03394 -3.05506 D37 -0.99803 0.00027 0.00120 0.03516 0.03631 -0.96172 D38 -1.05487 0.00032 0.00263 0.03370 0.03633 -1.01853 D39 1.04337 0.00035 0.00255 0.03432 0.03685 1.08021 D40 3.13434 0.00048 0.00209 0.03715 0.03921 -3.10963 D41 3.11711 -0.00032 -0.00148 0.02551 0.02390 3.14101 D42 -1.06784 -0.00029 -0.00157 0.02613 0.02441 -1.04343 D43 1.02313 -0.00016 -0.00203 0.02896 0.02678 1.04991 Item Value Threshold Converged? Maximum Force 0.002682 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.060743 0.001800 NO RMS Displacement 0.023541 0.001200 NO Predicted change in Energy=-2.711693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030189 0.000000 -0.015200 2 7 0 0.013908 0.000000 1.472954 3 7 0 1.130831 0.000000 2.004570 4 6 0 1.114550 0.000000 3.492725 5 6 0 -0.251020 0.000000 4.069115 6 7 0 -1.296581 0.000000 4.572241 7 6 0 1.864120 -1.273372 3.931770 8 1 0 1.323854 -2.169184 3.614630 9 1 0 2.858116 -1.282052 3.476574 10 1 0 1.967169 -1.293362 5.020041 11 6 0 1.864120 1.273372 3.931770 12 1 0 1.323854 2.169184 3.614630 13 1 0 1.967169 1.293362 5.020041 14 1 0 2.858116 1.282052 3.476574 15 6 0 -0.719381 1.273372 -0.454246 16 1 0 -0.822430 1.293362 -1.542516 17 1 0 -1.713377 1.282052 0.000950 18 1 0 -0.179115 2.169184 -0.137106 19 6 0 1.395760 0.000000 -0.591591 20 7 0 2.441320 0.000000 -1.094717 21 6 0 -0.719381 -1.273372 -0.454246 22 1 0 -0.822430 -1.293362 -1.542516 23 1 0 -0.179115 -2.169184 -0.137106 24 1 0 -1.713377 -1.282052 0.000950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.488244 0.000000 3 N 2.300192 1.236985 0.000000 4 C 3.671699 2.300192 1.488244 0.000000 5 C 4.093985 2.609643 2.484323 1.482231 0.000000 6 N 4.775452 3.364961 3.533450 2.641762 1.160316 7 C 4.534684 3.330246 2.423488 1.541458 2.472683 8 H 4.422058 3.317844 2.708304 2.182665 2.718850 9 H 4.672613 3.707785 2.606524 2.164242 3.414893 10 H 5.547822 4.250863 3.386046 2.175417 2.738140 11 C 4.534684 3.330246 2.423488 1.541458 2.472683 12 H 4.422058 3.317844 2.708304 2.182665 2.718850 13 H 5.547822 4.250863 3.386046 2.175417 2.738140 14 H 4.672613 3.707785 2.606524 2.164242 3.414893 15 C 1.541458 2.423488 3.330246 4.534684 4.722461 16 H 2.175417 3.386046 4.250863 5.547822 5.787029 17 H 2.164242 2.606524 3.707785 4.672613 4.509114 18 H 2.182665 2.708304 3.317844 4.422058 4.733162 19 C 1.482231 2.484323 2.609643 4.093985 4.943083 20 N 2.641762 3.533450 3.364961 4.775452 5.823561 21 C 1.541458 2.423488 3.330246 4.534684 4.722461 22 H 2.175417 3.386046 4.250863 5.547822 5.787029 23 H 2.182665 2.708304 3.317844 4.422058 4.733162 24 H 2.164242 2.606524 3.707785 4.672613 4.509114 6 7 8 9 10 6 N 0.000000 7 C 3.467234 0.000000 8 H 3.533986 1.093134 0.000000 9 H 4.483933 1.093301 1.777645 0.000000 10 H 3.539121 1.093321 1.776541 1.782191 0.000000 11 C 3.467234 2.546745 3.499094 2.779465 2.789816 12 H 3.533986 3.499094 4.338367 3.779424 3.791867 13 H 3.539121 2.789816 3.791867 3.131905 2.586723 14 H 4.483933 2.779465 3.779424 2.564104 3.131905 15 C 5.217299 5.691882 5.708043 5.897459 6.616154 16 H 6.268003 6.616154 6.572056 6.735759 7.585523 17 H 4.765929 5.897459 5.847605 6.289129 6.735759 18 H 5.303965 5.708043 5.929239 5.847605 6.572056 19 C 5.823561 4.722461 4.733162 4.509114 5.787029 20 N 6.788691 5.217299 5.303965 4.765929 6.268003 21 C 5.217299 5.090345 4.640371 5.315064 6.098013 22 H 6.268003 6.098013 5.654181 6.223971 7.130850 23 H 5.303965 4.640371 4.041589 4.803172 5.654181 24 H 4.765929 5.315064 4.803172 5.742692 6.223971 11 12 13 14 15 11 C 0.000000 12 H 1.093134 0.000000 13 H 1.093321 1.776541 0.000000 14 H 1.093301 1.777645 1.782191 0.000000 15 C 5.090345 4.640371 6.098013 5.315064 0.000000 16 H 6.098013 5.654181 7.130850 6.223971 1.093321 17 H 5.315064 4.803172 6.223971 5.742692 1.093301 18 H 4.640371 4.041589 5.654181 4.803172 1.093134 19 C 4.722461 4.733162 5.787029 4.509114 2.472683 20 N 5.217299 5.303965 6.268003 4.765929 3.467234 21 C 5.691882 5.708043 6.616154 5.897459 2.546745 22 H 6.616154 6.572056 7.585523 6.735759 2.789816 23 H 5.708043 5.929239 6.572056 5.847605 3.499094 24 H 5.897459 5.847605 6.735759 6.289129 2.779465 16 17 18 19 20 16 H 0.000000 17 H 1.782191 0.000000 18 H 1.776541 1.777645 0.000000 19 C 2.738140 3.414893 2.718850 0.000000 20 N 3.539121 4.483933 3.533986 1.160316 0.000000 21 C 2.789816 2.779465 3.499094 2.472683 3.467234 22 H 2.586723 3.131905 3.791867 2.738140 3.539121 23 H 3.791867 3.779424 4.338367 2.718850 3.533986 24 H 3.131905 2.564104 3.779424 3.414893 4.483933 21 22 23 24 21 C 0.000000 22 H 1.093321 0.000000 23 H 1.093134 1.776541 0.000000 24 H 1.093301 1.782191 1.777645 0.000000 Stoichiometry C8H12N4 Framework group C2H[SGH(C4N4),X(C4H12)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239430 1.354311 0.000000 2 7 0 0.052894 0.616226 0.000000 3 7 0 -0.052894 -0.616226 0.000000 4 6 0 1.239430 -1.354311 0.000000 5 6 0 2.426961 -0.467306 0.000000 6 7 0 3.389538 0.180598 0.000000 7 6 0 1.239430 -2.222997 1.273372 8 1 0 1.238834 -1.596528 2.169184 9 1 0 0.344273 -2.850632 1.282052 10 1 0 2.126392 -2.861942 1.293362 11 6 0 1.239430 -2.222997 -1.273372 12 1 0 1.238834 -1.596528 -2.169184 13 1 0 2.126392 -2.861942 -1.293362 14 1 0 0.344273 -2.850632 -1.282052 15 6 0 -1.239430 2.222997 -1.273372 16 1 0 -2.126392 2.861942 -1.293362 17 1 0 -0.344273 2.850632 -1.282052 18 1 0 -1.238834 1.596528 -2.169184 19 6 0 -2.426961 0.467306 0.000000 20 7 0 -3.389538 -0.180598 0.000000 21 6 0 -1.239430 2.222997 1.273372 22 1 0 -2.126392 2.861942 1.293362 23 1 0 -1.238834 1.596528 2.169184 24 1 0 -0.344273 2.850632 1.282052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4391115 0.6002623 0.5195277 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of BG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. There are 65 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.8396428611 Hartrees. NAtoms= 24 NActive= 24 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 65 37 37 65 NBsUse= 204 1.00D-06 NBFU= 65 37 37 65 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 (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) Virtual (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (BG) (BU) (AU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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(RB3LYP) = -531.007255247 A.U. after 11 cycles Convg = 0.9534D-08 -V/T = 2.0095 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 0.001671298 0.000000000 -0.001772336 2 7 0.000535993 0.000000000 0.001851374 3 7 -0.000535993 0.000000000 -0.001851374 4 6 -0.001671298 0.000000000 0.001772336 5 6 0.000641696 0.000000000 -0.000690222 6 7 0.000014114 0.000000000 0.000019390 7 6 0.000333769 -0.000329977 -0.000039465 8 1 -0.000247223 -0.000324450 -0.000100856 9 1 0.000267905 0.000173718 -0.000221639 10 1 -0.000014000 0.000066505 0.000259513 11 6 0.000333769 0.000329977 -0.000039465 12 1 -0.000247223 0.000324450 -0.000100856 13 1 -0.000014000 -0.000066505 0.000259513 14 1 0.000267905 -0.000173718 -0.000221639 15 6 -0.000333769 0.000329977 0.000039465 16 1 0.000014000 -0.000066505 -0.000259513 17 1 -0.000267905 -0.000173718 0.000221639 18 1 0.000247223 0.000324450 0.000100856 19 6 -0.000641696 0.000000000 0.000690222 20 7 -0.000014114 0.000000000 -0.000019390 21 6 -0.000333769 -0.000329977 0.000039465 22 1 0.000014000 0.000066505 -0.000259513 23 1 0.000247223 -0.000324450 0.000100856 24 1 -0.000267905 0.000173718 0.000221639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851374 RMS 0.000572056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001178909 RMS 0.000283243 Search for a local minimum. Step number 3 out of a maximum of 118 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 2 3 DE= -2.94D-04 DEPred=-2.71D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 2.04D-01 DXNew= 8.4853D-01 6.1207D-01 Trust test= 1.08D+00 RLast= 2.04D-01 DXMaxT set to 6.12D-01 ITU= 1 1 0 Eigenvalues --- 0.00248 0.00248 0.00248 0.00265 0.00492 Eigenvalues --- 0.00492 0.03311 0.04681 0.04871 0.04871 Eigenvalues --- 0.04874 0.05270 0.05557 0.05557 0.05557 Eigenvalues --- 0.05566 0.05672 0.05681 0.05681 0.05681 Eigenvalues --- 0.05739 0.06887 0.06894 0.09455 0.09455 Eigenvalues --- 0.14048 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16362 0.17956 0.17956 0.20507 Eigenvalues --- 0.20715 0.25000 0.25779 0.27644 0.28592 Eigenvalues --- 0.28592 0.28592 0.31442 0.32122 0.32122 Eigenvalues --- 0.32122 0.32134 0.32134 0.32134 0.32142 Eigenvalues --- 0.32151 0.32151 0.32151 0.32445 0.33348 Eigenvalues --- 0.33372 0.33400 0.36166 0.82536 1.27993 Eigenvalues --- 1.27995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.77757598D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15783 -0.15783 Iteration 1 RMS(Cart)= 0.00429952 RMS(Int)= 0.00001062 Iteration 2 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 ClnCor: largest displacement from symmetrization is 2.61D-04 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81237 0.00089 0.00089 0.00250 0.00338 2.81576 R2 2.91293 0.00048 0.00074 0.00153 0.00225 2.91518 R3 2.80101 -0.00087 -0.00085 -0.00260 -0.00345 2.79756 R4 2.91293 0.00048 0.00074 0.00153 0.00225 2.91518 R5 2.33756 -0.00118 -0.00063 -0.00138 -0.00201 2.33556 R6 2.81237 0.00089 0.00089 0.00250 0.00338 2.81576 R7 2.80101 -0.00087 -0.00085 -0.00260 -0.00345 2.79756 R8 2.91293 0.00048 0.00074 0.00153 0.00225 2.91518 R9 2.91293 0.00048 0.00074 0.00153 0.00225 2.91518 R10 2.19268 -0.00001 0.00002 -0.00001 0.00001 2.19269 R11 2.06572 0.00042 -0.00051 0.00150 0.00100 2.06672 R12 2.06604 0.00034 -0.00044 0.00118 0.00074 2.06678 R13 2.06608 0.00025 -0.00005 0.00065 0.00060 2.06668 R14 2.06572 0.00042 -0.00051 0.00150 0.00100 2.06672 R15 2.06608 0.00025 -0.00005 0.00065 0.00060 2.06668 R16 2.06604 0.00034 -0.00044 0.00118 0.00074 2.06678 R17 2.06608 0.00025 -0.00005 0.00065 0.00060 2.06668 R18 2.06604 0.00034 -0.00044 0.00118 0.00074 2.06678 R19 2.06572 0.00042 -0.00051 0.00150 0.00100 2.06672 R20 2.19268 -0.00001 0.00002 -0.00001 0.00001 2.19269 R21 2.06608 0.00025 -0.00005 0.00065 0.00060 2.06668 R22 2.06572 0.00042 -0.00051 0.00150 0.00100 2.06672 R23 2.06604 0.00034 -0.00044 0.00118 0.00074 2.06678 A1 1.85406 -0.00008 -0.00078 -0.00197 -0.00275 1.85131 A2 1.98114 -0.00010 -0.00051 -0.00106 -0.00156 1.97958 A3 1.85406 -0.00008 -0.00078 -0.00197 -0.00275 1.85131 A4 1.91478 0.00017 0.00110 0.00231 0.00339 1.91817 A5 1.94424 -0.00009 -0.00025 0.00011 -0.00014 1.94410 A6 1.91478 0.00017 0.00110 0.00231 0.00339 1.91817 A7 2.00409 -0.00059 0.00118 -0.00326 -0.00208 2.00201 A8 2.00409 -0.00059 0.00118 -0.00326 -0.00208 2.00201 A9 1.98114 -0.00010 -0.00051 -0.00106 -0.00156 1.97958 A10 1.85406 -0.00008 -0.00078 -0.00197 -0.00275 1.85131 A11 1.85406 -0.00008 -0.00078 -0.00197 -0.00275 1.85131 A12 1.91478 0.00017 0.00110 0.00231 0.00339 1.91817 A13 1.91478 0.00017 0.00110 0.00231 0.00339 1.91817 A14 1.94424 -0.00009 -0.00025 0.00011 -0.00014 1.94410 A15 1.93264 0.00003 -0.00123 0.00108 -0.00017 1.93247 A16 1.90718 -0.00027 -0.00169 -0.00127 -0.00297 1.90422 A17 1.92244 -0.00007 -0.00008 -0.00064 -0.00072 1.92172 A18 1.89869 0.00013 0.00114 0.00046 0.00159 1.90028 A19 1.89693 0.00004 0.00074 0.00022 0.00097 1.89789 A20 1.90561 0.00014 0.00120 0.00017 0.00137 1.90698 A21 1.93264 0.00003 -0.00123 0.00108 -0.00017 1.93247 A22 1.92244 -0.00007 -0.00008 -0.00064 -0.00072 1.92172 A23 1.90718 -0.00027 -0.00169 -0.00127 -0.00297 1.90422 A24 1.89693 0.00004 0.00074 0.00022 0.00097 1.89789 A25 1.89869 0.00013 0.00114 0.00046 0.00159 1.90028 A26 1.90561 0.00014 0.00120 0.00017 0.00137 1.90698 A27 1.92244 -0.00007 -0.00008 -0.00064 -0.00072 1.92172 A28 1.90718 -0.00027 -0.00169 -0.00127 -0.00297 1.90422 A29 1.93264 0.00003 -0.00123 0.00108 -0.00017 1.93247 A30 1.90561 0.00014 0.00120 0.00017 0.00137 1.90698 A31 1.89693 0.00004 0.00074 0.00022 0.00097 1.89789 A32 1.89869 0.00013 0.00114 0.00046 0.00159 1.90028 A33 1.92244 -0.00007 -0.00008 -0.00064 -0.00072 1.92172 A34 1.93264 0.00003 -0.00123 0.00108 -0.00017 1.93247 A35 1.90718 -0.00027 -0.00169 -0.00127 -0.00297 1.90422 A36 1.89693 0.00004 0.00074 0.00022 0.00097 1.89789 A37 1.90561 0.00014 0.00120 0.00017 0.00137 1.90698 A38 1.89869 0.00013 0.00114 0.00046 0.00159 1.90028 A39 3.18868 0.00006 -0.00313 0.00329 0.00011 3.18879 A40 3.18868 0.00006 -0.00313 0.00329 0.00011 3.18879 A41 3.15618 0.00002 -0.00100 0.00087 0.00004 3.15622 A42 3.12701 -0.00002 0.00100 -0.00087 -0.00004 3.12697 D1 -2.10560 -0.00009 -0.00053 -0.00090 -0.00142 -2.10702 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.10560 0.00009 0.00053 0.00090 0.00142 2.10702 D4 -3.05506 0.00006 0.00536 0.00057 0.00593 -3.04913 D5 -0.96172 0.00003 0.00573 -0.00041 0.00533 -0.95639 D6 1.12938 0.00004 0.00528 0.00002 0.00530 1.13468 D7 1.08021 0.00014 0.00582 0.00173 0.00756 1.08777 D8 -3.10963 0.00011 0.00619 0.00075 0.00695 -3.10268 D9 -1.01853 0.00012 0.00573 0.00118 0.00692 -1.01161 D10 -1.04343 -0.00012 0.00385 -0.00283 0.00104 -1.04239 D11 1.04991 -0.00016 0.00423 -0.00381 0.00044 1.05035 D12 3.14101 -0.00015 0.00377 -0.00339 0.00041 3.14142 D13 3.05506 -0.00006 -0.00536 -0.00057 -0.00593 3.04913 D14 -1.12938 -0.00004 -0.00528 -0.00002 -0.00530 -1.13468 D15 0.96172 -0.00003 -0.00573 0.00041 -0.00533 0.95639 D16 1.04343 0.00012 -0.00385 0.00283 -0.00104 1.04239 D17 -3.14101 0.00015 -0.00377 0.00339 -0.00041 -3.14142 D18 -1.04991 0.00016 -0.00423 0.00381 -0.00044 -1.05035 D19 -1.08021 -0.00014 -0.00582 -0.00173 -0.00756 -1.08777 D20 1.01853 -0.00012 -0.00573 -0.00118 -0.00692 1.01161 D21 3.10963 -0.00011 -0.00619 -0.00075 -0.00695 3.10268 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.10560 0.00009 0.00053 0.00090 0.00142 2.10702 D25 -2.10560 -0.00009 -0.00053 -0.00090 -0.00142 -2.10702 D26 -1.12938 -0.00004 -0.00528 -0.00002 -0.00530 -1.13468 D27 0.96172 -0.00003 -0.00573 0.00041 -0.00533 0.95639 D28 3.05506 -0.00006 -0.00536 -0.00057 -0.00593 3.04913 D29 1.01853 -0.00012 -0.00573 -0.00118 -0.00692 1.01161 D30 3.10963 -0.00011 -0.00619 -0.00075 -0.00695 3.10268 D31 -1.08021 -0.00014 -0.00582 -0.00173 -0.00756 -1.08777 D32 -3.14101 0.00015 -0.00377 0.00339 -0.00041 -3.14142 D33 -1.04991 0.00016 -0.00423 0.00381 -0.00044 -1.05035 D34 1.04343 0.00012 -0.00385 0.00283 -0.00104 1.04239 D35 1.12938 0.00004 0.00528 0.00002 0.00530 1.13468 D36 -3.05506 0.00006 0.00536 0.00057 0.00593 -3.04913 D37 -0.96172 0.00003 0.00573 -0.00041 0.00533 -0.95639 D38 -1.01853 0.00012 0.00573 0.00118 0.00692 -1.01161 D39 1.08021 0.00014 0.00582 0.00173 0.00756 1.08777 D40 -3.10963 0.00011 0.00619 0.00075 0.00695 -3.10268 D41 3.14101 -0.00015 0.00377 -0.00339 0.00041 3.14142 D42 -1.04343 -0.00012 0.00385 -0.00283 0.00104 -1.04239 D43 1.04991 -0.00016 0.00423 -0.00381 0.00044 1.05035 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.013412 0.001800 NO RMS Displacement 0.004298 0.001200 NO Predicted change in Energy=-2.308279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033085 0.000000 -0.016507 2 7 0 0.014281 0.000000 1.473408 3 7 0 1.130459 0.000000 2.004116 4 6 0 1.111654 0.000000 3.494031 5 6 0 -0.254096 0.000000 4.065288 6 7 0 -1.301230 0.000000 4.565144 7 6 0 1.863530 -1.274293 3.930638 8 1 0 1.321530 -2.170478 3.615702 9 1 0 2.855348 -1.280322 3.469740 10 1 0 1.971252 -1.293031 5.018799 11 6 0 1.863530 1.274293 3.930638 12 1 0 1.321530 2.170478 3.615702 13 1 0 1.971253 1.293031 5.018799 14 1 0 2.855348 1.280322 3.469740 15 6 0 -0.718791 1.274293 -0.453114 16 1 0 -0.826513 1.293031 -1.541274 17 1 0 -1.710609 1.280322 0.007785 18 1 0 -0.176791 2.170478 -0.138178 19 6 0 1.398835 0.000000 -0.587763 20 7 0 2.445969 0.000000 -1.087619 21 6 0 -0.718791 -1.274293 -0.453114 22 1 0 -0.826513 -1.293031 -1.541274 23 1 0 -0.176791 -2.170478 -0.138178 24 1 0 -1.710609 -1.280322 0.007785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.490034 0.000000 3 N 2.299380 1.235923 0.000000 4 C 3.672491 2.299380 1.490034 0.000000 5 C 4.091885 2.605737 2.483026 1.480408 0.000000 6 N 4.771993 3.359970 3.531568 2.639942 1.160322 7 C 4.533686 3.328893 2.423366 1.542649 2.475135 8 H 4.423122 3.318026 2.710109 2.183993 2.719503 9 H 4.664580 3.700842 2.600485 2.163396 3.415047 10 H 5.548218 4.251054 3.386321 2.176179 2.744684 11 C 4.533686 3.328893 2.423366 1.542649 2.475135 12 H 4.423122 3.318026 2.710109 2.183993 2.719503 13 H 5.548218 4.251054 3.386321 2.176179 2.744684 14 H 4.664580 3.700842 2.600485 2.163396 3.415047 15 C 1.542649 2.423366 3.328893 4.533686 4.717597 16 H 2.176179 3.386321 4.251054 5.548218 5.782139 17 H 2.163396 2.600485 3.700842 4.664580 4.497109 18 H 2.183993 2.710109 3.318026 4.423122 4.731392 19 C 1.480408 2.483026 2.605737 4.091885 4.937921 20 N 2.639942 3.531568 3.359970 4.771993 5.817457 21 C 1.542649 2.423366 3.328893 4.533686 4.717597 22 H 2.176179 3.386321 4.251054 5.548218 5.782139 23 H 2.183993 2.710109 3.318026 4.423122 4.731392 24 H 2.163396 2.600485 3.700842 4.664580 4.497109 6 7 8 9 10 6 N 0.000000 7 C 3.470177 0.000000 8 H 3.534301 1.093662 0.000000 9 H 4.485118 1.093694 1.779404 0.000000 10 H 3.547799 1.093640 1.777845 1.783640 0.000000 11 C 3.470177 2.548586 3.501342 2.778883 2.790493 12 H 3.534301 3.501342 4.340955 3.779143 3.792982 13 H 3.547799 2.790493 3.792982 3.131031 2.586062 14 H 4.485118 2.778883 3.779143 2.560644 3.131031 15 C 5.210179 5.690427 5.708294 5.889763 6.615838 16 H 6.259842 6.615838 6.573005 6.729674 7.586156 17 H 4.751456 5.889763 5.841143 6.276145 6.729674 18 H 5.300620 5.708294 5.931313 5.841143 6.573005 19 C 5.817457 4.717597 4.731392 4.497109 5.782139 20 N 6.781979 5.210179 5.300620 4.751456 6.259842 21 C 5.210179 5.087796 4.639108 5.306909 6.097418 22 H 6.259842 6.097418 5.654945 6.218241 7.131763 23 H 5.300620 4.639108 4.041853 4.796177 5.654945 24 H 4.751456 5.306909 4.796177 5.730017 6.218241 11 12 13 14 15 11 C 0.000000 12 H 1.093662 0.000000 13 H 1.093640 1.777845 0.000000 14 H 1.093694 1.779404 1.783640 0.000000 15 C 5.087796 4.639108 6.097418 5.306909 0.000000 16 H 6.097418 5.654945 7.131763 6.218241 1.093640 17 H 5.306909 4.796177 6.218241 5.730017 1.093694 18 H 4.639108 4.041853 5.654945 4.796177 1.093662 19 C 4.717597 4.731392 5.782139 4.497109 2.475135 20 N 5.210179 5.300620 6.259842 4.751456 3.470177 21 C 5.690427 5.708294 6.615838 5.889763 2.548586 22 H 6.615838 6.573005 7.586156 6.729674 2.790493 23 H 5.708294 5.931313 6.573005 5.841143 3.501342 24 H 5.889763 5.841143 6.729674 6.276145 2.778883 16 17 18 19 20 16 H 0.000000 17 H 1.783640 0.000000 18 H 1.777845 1.779404 0.000000 19 C 2.744684 3.415047 2.719503 0.000000 20 N 3.547799 4.485118 3.534301 1.160322 0.000000 21 C 2.790493 2.778883 3.501342 2.475135 3.470177 22 H 2.586062 3.131031 3.792982 2.744684 3.547799 23 H 3.792982 3.779143 4.340955 2.719503 3.534301 24 H 3.131031 2.560644 3.779143 3.415047 4.485118 21 22 23 24 21 C 0.000000 22 H 1.093640 0.000000 23 H 1.093662 1.777845 0.000000 24 H 1.093694 1.783640 1.779404 0.000000 Stoichiometry C8H12N4 Framework group C2H[SGH(C4N4),X(C4H12)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247098 1.347792 0.000000 2 7 0 0.050782 0.615871 0.000000 3 7 0 -0.050782 -0.615871 0.000000 4 6 0 1.247098 -1.347792 0.000000 5 6 0 2.426936 -0.453595 0.000000 6 7 0 3.385031 0.200928 0.000000 7 6 0 1.247098 -2.217242 1.274293 8 1 0 1.246923 -1.590386 2.170478 9 1 0 0.350470 -2.843492 1.280322 10 1 0 2.134014 -2.856833 1.293031 11 6 0 1.247098 -2.217242 -1.274293 12 1 0 1.246923 -1.590386 -2.170478 13 1 0 2.134014 -2.856833 -1.293031 14 1 0 0.350470 -2.843492 -1.280322 15 6 0 -1.247098 2.217242 -1.274293 16 1 0 -2.134014 2.856833 -1.293031 17 1 0 -0.350470 2.843492 -1.280322 18 1 0 -1.246923 1.590386 -2.170478 19 6 0 -2.426936 0.453595 0.000000 20 7 0 -3.385031 -0.200928 0.000000 21 6 0 -1.247098 2.217242 1.274293 22 1 0 -2.134014 2.856833 1.293031 23 1 0 -1.246923 1.590386 2.170478 24 1 0 -0.350470 2.843492 1.280322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4368332 0.6014761 0.5202604 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of BG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. There are 65 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.9332760855 Hartrees. NAtoms= 24 NActive= 24 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 65 37 37 65 NBsUse= 204 1.00D-06 NBFU= 65 37 37 65 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 (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) Virtual (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AG) (BU) (AU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) 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(RB3LYP) = -531.007279980 A.U. after 9 cycles Convg = 0.2844D-08 -V/T = 2.0095 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 0.000199688 0.000000000 -0.000719106 2 7 -0.000184773 0.000000000 0.000337441 3 7 0.000184773 0.000000000 -0.000337441 4 6 -0.000199688 0.000000000 0.000719106 5 6 0.000260901 0.000000000 -0.000043837 6 7 -0.000006154 0.000000000 -0.000007541 7 6 -0.000075021 0.000236295 -0.000000156 8 1 0.000013582 -0.000039244 -0.000000343 9 1 0.000037238 -0.000038149 0.000016665 10 1 0.000032562 -0.000055775 0.000038607 11 6 -0.000075021 -0.000236295 -0.000000156 12 1 0.000013582 0.000039244 -0.000000343 13 1 0.000032562 0.000055775 0.000038607 14 1 0.000037238 0.000038149 0.000016665 15 6 0.000075021 -0.000236295 0.000000156 16 1 -0.000032562 0.000055775 -0.000038607 17 1 -0.000037238 0.000038149 -0.000016665 18 1 -0.000013582 0.000039244 0.000000343 19 6 -0.000260901 0.000000000 0.000043837 20 7 0.000006154 0.000000000 0.000007541 21 6 0.000075021 0.000236295 0.000000156 22 1 -0.000032562 -0.000055775 -0.000038607 23 1 -0.000013582 -0.000039244 0.000000343 24 1 -0.000037238 -0.000038149 -0.000016665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719106 RMS 0.000159776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000767168 RMS 0.000130891 Search for a local minimum. Step number 4 out of a maximum of 118 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 2 3 4 DE= -2.47D-05 DEPred=-2.31D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 3.49D-02 DXNew= 1.0294D+00 1.0483D-01 Trust test= 1.07D+00 RLast= 3.49D-02 DXMaxT set to 6.12D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00248 0.00248 0.00248 0.00274 0.00492 Eigenvalues --- 0.00492 0.03311 0.04568 0.04868 0.04871 Eigenvalues --- 0.04871 0.05267 0.05562 0.05562 0.05562 Eigenvalues --- 0.05577 0.05653 0.05702 0.05702 0.05702 Eigenvalues --- 0.05780 0.06899 0.06980 0.09474 0.09474 Eigenvalues --- 0.14041 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16027 0.16441 0.17945 0.17945 0.20482 Eigenvalues --- 0.20592 0.25000 0.25486 0.27129 0.28592 Eigenvalues --- 0.28592 0.28592 0.30680 0.32122 0.32122 Eigenvalues --- 0.32122 0.32134 0.32134 0.32134 0.32141 Eigenvalues --- 0.32151 0.32151 0.32151 0.32269 0.33212 Eigenvalues --- 0.33348 0.33372 0.35042 0.85762 1.27991 Eigenvalues --- 1.27995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.27664791D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97947 0.05025 -0.02972 Iteration 1 RMS(Cart)= 0.00163664 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 1.29D-05 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81576 0.00077 0.00010 0.00250 0.00260 2.81835 R2 2.91518 -0.00006 0.00009 -0.00002 0.00007 2.91526 R3 2.79756 -0.00026 -0.00009 -0.00109 -0.00118 2.79639 R4 2.91518 -0.00006 0.00009 -0.00002 0.00007 2.91526 R5 2.33556 0.00044 -0.00008 0.00030 0.00022 2.33578 R6 2.81576 0.00077 0.00010 0.00250 0.00260 2.81835 R7 2.79756 -0.00026 -0.00009 -0.00109 -0.00118 2.79639 R8 2.91518 -0.00006 0.00009 -0.00002 0.00007 2.91526 R9 2.91518 -0.00006 0.00009 -0.00002 0.00007 2.91526 R10 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 R11 2.06672 0.00002 -0.00012 0.00023 0.00011 2.06683 R12 2.06678 0.00003 -0.00010 0.00020 0.00010 2.06688 R13 2.06668 0.00004 -0.00002 0.00015 0.00013 2.06681 R14 2.06672 0.00002 -0.00012 0.00023 0.00011 2.06683 R15 2.06668 0.00004 -0.00002 0.00015 0.00013 2.06681 R16 2.06678 0.00003 -0.00010 0.00020 0.00010 2.06688 R17 2.06668 0.00004 -0.00002 0.00015 0.00013 2.06681 R18 2.06678 0.00003 -0.00010 0.00020 0.00010 2.06688 R19 2.06672 0.00002 -0.00012 0.00023 0.00011 2.06683 R20 2.19269 0.00000 0.00000 0.00000 0.00000 2.19269 R21 2.06668 0.00004 -0.00002 0.00015 0.00013 2.06681 R22 2.06672 0.00002 -0.00012 0.00023 0.00011 2.06683 R23 2.06678 0.00003 -0.00010 0.00020 0.00010 2.06688 A1 1.85131 0.00004 -0.00009 -0.00007 -0.00016 1.85115 A2 1.97958 0.00000 -0.00006 0.00022 0.00016 1.97973 A3 1.85131 0.00004 -0.00009 -0.00007 -0.00016 1.85115 A4 1.91817 0.00002 0.00014 0.00028 0.00041 1.91859 A5 1.94410 -0.00012 -0.00004 -0.00070 -0.00074 1.94336 A6 1.91817 0.00002 0.00014 0.00028 0.00041 1.91859 A7 2.00201 0.00031 0.00026 0.00077 0.00103 2.00304 A8 2.00201 0.00031 0.00026 0.00077 0.00103 2.00304 A9 1.97958 0.00000 -0.00006 0.00022 0.00016 1.97973 A10 1.85131 0.00004 -0.00009 -0.00007 -0.00016 1.85115 A11 1.85131 0.00004 -0.00009 -0.00007 -0.00016 1.85115 A12 1.91817 0.00002 0.00014 0.00028 0.00041 1.91859 A13 1.91817 0.00002 0.00014 0.00028 0.00041 1.91859 A14 1.94410 -0.00012 -0.00004 -0.00070 -0.00074 1.94336 A15 1.93247 0.00002 -0.00023 0.00029 0.00006 1.93254 A16 1.90422 0.00005 -0.00026 0.00009 -0.00017 1.90404 A17 1.92172 0.00008 0.00000 0.00036 0.00036 1.92208 A18 1.90028 -0.00004 0.00018 -0.00023 -0.00005 1.90022 A19 1.89789 -0.00005 0.00012 -0.00022 -0.00010 1.89779 A20 1.90698 -0.00006 0.00020 -0.00030 -0.00010 1.90687 A21 1.93247 0.00002 -0.00023 0.00029 0.00006 1.93254 A22 1.92172 0.00008 0.00000 0.00036 0.00036 1.92208 A23 1.90422 0.00005 -0.00026 0.00009 -0.00017 1.90404 A24 1.89789 -0.00005 0.00012 -0.00022 -0.00010 1.89779 A25 1.90028 -0.00004 0.00018 -0.00023 -0.00005 1.90022 A26 1.90698 -0.00006 0.00020 -0.00030 -0.00010 1.90687 A27 1.92172 0.00008 0.00000 0.00036 0.00036 1.92208 A28 1.90422 0.00005 -0.00026 0.00009 -0.00017 1.90404 A29 1.93247 0.00002 -0.00023 0.00029 0.00006 1.93254 A30 1.90698 -0.00006 0.00020 -0.00030 -0.00010 1.90687 A31 1.89789 -0.00005 0.00012 -0.00022 -0.00010 1.89779 A32 1.90028 -0.00004 0.00018 -0.00023 -0.00005 1.90022 A33 1.92172 0.00008 0.00000 0.00036 0.00036 1.92208 A34 1.93247 0.00002 -0.00023 0.00029 0.00006 1.93254 A35 1.90422 0.00005 -0.00026 0.00009 -0.00017 1.90404 A36 1.89789 -0.00005 0.00012 -0.00022 -0.00010 1.89779 A37 1.90698 -0.00006 0.00020 -0.00030 -0.00010 1.90687 A38 1.90028 -0.00004 0.00018 -0.00023 -0.00005 1.90022 A39 3.18879 -0.00001 -0.00059 0.00029 -0.00030 3.18848 A40 3.18879 -0.00001 -0.00059 0.00029 -0.00030 3.18848 A41 3.15622 0.00000 -0.00019 0.00007 -0.00011 3.15611 A42 3.12697 0.00000 0.00019 -0.00007 0.00011 3.12708 D1 -2.10702 -0.00005 -0.00007 -0.00043 -0.00050 -2.10752 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.10702 0.00005 0.00007 0.00043 0.00050 2.10752 D4 -3.04913 0.00001 0.00089 -0.00092 -0.00004 -3.04916 D5 -0.95639 0.00001 0.00097 -0.00102 -0.00005 -0.95644 D6 1.13468 0.00000 0.00088 -0.00107 -0.00019 1.13450 D7 1.08777 -0.00003 0.00094 -0.00131 -0.00037 1.08740 D8 -3.10268 -0.00002 0.00102 -0.00141 -0.00038 -3.10307 D9 -1.01161 -0.00003 0.00094 -0.00146 -0.00052 -1.01213 D10 -1.04239 0.00001 0.00070 -0.00139 -0.00068 -1.04307 D11 1.05035 0.00002 0.00079 -0.00148 -0.00069 1.04965 D12 3.14142 0.00001 0.00070 -0.00153 -0.00083 3.14059 D13 3.04913 -0.00001 -0.00089 0.00092 0.00004 3.04916 D14 -1.13468 0.00000 -0.00088 0.00107 0.00019 -1.13450 D15 0.95639 -0.00001 -0.00097 0.00102 0.00005 0.95644 D16 1.04239 -0.00001 -0.00070 0.00139 0.00068 1.04307 D17 -3.14142 -0.00001 -0.00070 0.00153 0.00083 -3.14059 D18 -1.05035 -0.00002 -0.00079 0.00148 0.00069 -1.04965 D19 -1.08777 0.00003 -0.00094 0.00131 0.00037 -1.08740 D20 1.01161 0.00003 -0.00094 0.00146 0.00052 1.01213 D21 3.10268 0.00002 -0.00102 0.00141 0.00038 3.10307 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.10702 0.00005 0.00007 0.00043 0.00050 2.10752 D25 -2.10702 -0.00005 -0.00007 -0.00043 -0.00050 -2.10752 D26 -1.13468 0.00000 -0.00088 0.00107 0.00019 -1.13450 D27 0.95639 -0.00001 -0.00097 0.00102 0.00005 0.95644 D28 3.04913 -0.00001 -0.00089 0.00092 0.00004 3.04916 D29 1.01161 0.00003 -0.00094 0.00146 0.00052 1.01213 D30 3.10268 0.00002 -0.00102 0.00141 0.00038 3.10307 D31 -1.08777 0.00003 -0.00094 0.00131 0.00037 -1.08740 D32 -3.14142 -0.00001 -0.00070 0.00153 0.00083 -3.14059 D33 -1.05035 -0.00002 -0.00079 0.00148 0.00069 -1.04965 D34 1.04239 -0.00001 -0.00070 0.00139 0.00068 1.04307 D35 1.13468 0.00000 0.00088 -0.00107 -0.00019 1.13450 D36 -3.04913 0.00001 0.00089 -0.00092 -0.00004 -3.04916 D37 -0.95639 0.00001 0.00097 -0.00102 -0.00005 -0.95644 D38 -1.01161 -0.00003 0.00094 -0.00146 -0.00052 -1.01213 D39 1.08777 -0.00003 0.00094 -0.00131 -0.00037 1.08740 D40 -3.10268 -0.00002 0.00102 -0.00141 -0.00038 -3.10307 D41 3.14142 0.00001 0.00070 -0.00153 -0.00083 3.14059 D42 -1.04239 0.00001 0.00070 -0.00139 -0.00068 -1.04307 D43 1.05035 0.00002 0.00079 -0.00148 -0.00069 1.04965 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.003727 0.001800 NO RMS Displacement 0.001636 0.001200 NO Predicted change in Energy=-3.079865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033277 0.000000 -0.018469 2 7 0 0.014494 0.000000 1.472821 3 7 0 1.130245 0.000000 2.004703 4 6 0 1.111462 0.000000 3.495994 5 6 0 -0.253607 0.000000 4.067260 6 7 0 -1.300812 0.000000 4.566973 7 6 0 1.864043 -1.274003 3.932369 8 1 0 1.322576 -2.170509 3.617222 9 1 0 2.855846 -1.279286 3.471298 10 1 0 1.972057 -1.293192 5.020563 11 6 0 1.864043 1.274003 3.932369 12 1 0 1.322576 2.170509 3.617222 13 1 0 1.972057 1.293192 5.020563 14 1 0 2.855846 1.279286 3.471298 15 6 0 -0.719304 1.274003 -0.454844 16 1 0 -0.827318 1.293192 -1.543039 17 1 0 -1.711107 1.279286 0.006226 18 1 0 -0.177837 2.170509 -0.139698 19 6 0 1.398346 0.000000 -0.589736 20 7 0 2.445551 0.000000 -1.089449 21 6 0 -0.719304 -1.274003 -0.454844 22 1 0 -0.827318 -1.293192 -1.543039 23 1 0 -0.177837 -2.170509 -0.139698 24 1 0 -1.711107 -1.279286 0.006226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.491409 0.000000 3 N 2.301427 1.236042 0.000000 4 C 3.676130 2.301427 1.491409 0.000000 5 C 4.095789 2.608254 2.483785 1.479784 0.000000 6 N 4.775571 3.362113 3.532035 2.639330 1.160324 7 C 4.536949 3.330659 2.424343 1.542688 2.475020 8 H 4.426246 3.319736 2.710779 2.184119 2.719927 9 H 4.667113 3.701859 2.600994 2.163344 3.414739 10 H 5.551852 4.253336 3.387684 2.176529 2.744943 11 C 4.536949 3.330659 2.424343 1.542688 2.475020 12 H 4.426246 3.319736 2.710779 2.184119 2.719927 13 H 5.551852 4.253336 3.387684 2.176529 2.744943 14 H 4.667113 3.701859 2.600994 2.163344 3.414739 15 C 1.542688 2.424343 3.330659 4.536949 4.721163 16 H 2.176529 3.387684 4.253336 5.551852 5.785926 17 H 2.163344 2.600994 3.701859 4.667113 4.500319 18 H 2.184119 2.710779 3.319736 4.426246 4.734485 19 C 1.479784 2.483785 2.608254 4.095789 4.941312 20 N 2.639330 3.532035 3.362113 4.775571 5.820404 21 C 1.542688 2.424343 3.330659 4.536949 4.721163 22 H 2.176529 3.387684 4.253336 5.551852 5.785926 23 H 2.184119 2.710779 3.319736 4.426246 4.734485 24 H 2.163344 2.600994 3.701859 4.667113 4.500319 6 7 8 9 10 6 N 0.000000 7 C 3.470176 0.000000 8 H 3.534870 1.093722 0.000000 9 H 4.484962 1.093748 1.779463 0.000000 10 H 3.548205 1.093710 1.777885 1.783675 0.000000 11 C 3.470176 2.548006 3.501024 2.777687 2.790398 12 H 3.534870 3.501024 4.341019 3.778002 3.793207 13 H 3.548205 2.790398 3.793207 3.130327 2.586383 14 H 4.484962 2.777687 3.778002 2.558572 3.130327 15 C 5.213433 5.693300 5.711013 5.891993 6.619214 16 H 6.263288 6.619214 6.576288 6.732526 7.589911 17 H 4.754506 5.891993 5.843254 6.277744 6.732526 18 H 5.303294 5.711013 5.933813 5.843254 6.576288 19 C 5.820404 4.721163 4.734485 4.500319 5.785926 20 N 6.784567 5.213433 5.303294 4.754506 6.263288 21 C 5.213433 5.091299 4.642707 5.310021 6.101137 22 H 6.263288 6.101137 5.658624 6.221693 7.135640 23 H 5.303294 4.642707 4.045453 4.799667 5.658624 24 H 4.754506 5.310021 4.799667 5.732694 6.221693 11 12 13 14 15 11 C 0.000000 12 H 1.093722 0.000000 13 H 1.093710 1.777885 0.000000 14 H 1.093748 1.779463 1.783675 0.000000 15 C 5.091299 4.642707 6.101137 5.310021 0.000000 16 H 6.101137 5.658624 7.135640 6.221693 1.093710 17 H 5.310021 4.799667 6.221693 5.732694 1.093748 18 H 4.642707 4.045453 5.658624 4.799667 1.093722 19 C 4.721163 4.734485 5.785926 4.500319 2.475020 20 N 5.213433 5.303294 6.263288 4.754506 3.470176 21 C 5.693300 5.711013 6.619214 5.891993 2.548006 22 H 6.619214 6.576288 7.589911 6.732526 2.790398 23 H 5.711013 5.933813 6.576288 5.843254 3.501024 24 H 5.891993 5.843254 6.732526 6.277744 2.777687 16 17 18 19 20 16 H 0.000000 17 H 1.783675 0.000000 18 H 1.777885 1.779463 0.000000 19 C 2.744943 3.414739 2.719927 0.000000 20 N 3.548205 4.484962 3.534870 1.160324 0.000000 21 C 2.790398 2.777687 3.501024 2.475020 3.470176 22 H 2.586383 3.130327 3.793207 2.744943 3.548205 23 H 3.793207 3.778002 4.341019 2.719927 3.534870 24 H 3.130327 2.558572 3.778002 3.414739 4.484962 21 22 23 24 21 C 0.000000 22 H 1.093710 0.000000 23 H 1.093722 1.777885 0.000000 24 H 1.093748 1.783675 1.779463 0.000000 Stoichiometry C8H12N4 Framework group C2H[SGH(C4N4),X(C4H12)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249752 1.347815 0.000000 2 7 0 0.049774 0.616013 0.000000 3 7 0 -0.049774 -0.616013 0.000000 4 6 0 1.249752 -1.347815 0.000000 5 6 0 2.428686 -0.453458 0.000000 6 7 0 3.386275 0.201808 0.000000 7 6 0 1.249752 -2.217758 1.274003 8 1 0 1.248728 -1.591258 2.170509 9 1 0 0.353383 -2.844480 1.279286 10 1 0 2.136959 -2.857052 1.293192 11 6 0 1.249752 -2.217758 -1.274003 12 1 0 1.248728 -1.591258 -2.170509 13 1 0 2.136959 -2.857052 -1.293192 14 1 0 0.353383 -2.844480 -1.279286 15 6 0 -1.249752 2.217758 -1.274003 16 1 0 -2.136959 2.857052 -1.293192 17 1 0 -0.353383 2.844480 -1.279286 18 1 0 -1.248728 1.591258 -2.170509 19 6 0 -2.428686 0.453458 0.000000 20 7 0 -3.386275 -0.201808 0.000000 21 6 0 -1.249752 2.217758 1.274003 22 1 0 -2.136959 2.857052 1.293192 23 1 0 -1.248728 1.591258 2.170509 24 1 0 -0.353383 2.844480 1.279286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4369794 0.6006888 0.5196435 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of BG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. There are 65 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.7338525589 Hartrees. NAtoms= 24 NActive= 24 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 65 37 37 65 NBsUse= 204 1.00D-06 NBFU= 65 37 37 65 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 (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) Virtual (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AG) (BU) (AU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) 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(RB3LYP) = -531.007282964 A.U. after 8 cycles Convg = 0.2844D-08 -V/T = 2.0095 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 0.000021834 0.000000000 -0.000221083 2 7 -0.000117891 0.000000000 0.000395568 3 7 0.000117891 0.000000000 -0.000395568 4 6 -0.000021834 0.000000000 0.000221083 5 6 0.000045406 0.000000000 0.000003724 6 7 -0.000020362 0.000000000 -0.000018629 7 6 -0.000106021 0.000157945 -0.000087889 8 1 0.000032528 -0.000013854 0.000013725 9 1 0.000002382 -0.000045899 0.000028121 10 1 0.000006302 -0.000014669 -0.000008733 11 6 -0.000106021 -0.000157945 -0.000087889 12 1 0.000032528 0.000013854 0.000013725 13 1 0.000006302 0.000014669 -0.000008733 14 1 0.000002382 0.000045899 0.000028121 15 6 0.000106021 -0.000157945 0.000087889 16 1 -0.000006302 0.000014669 0.000008733 17 1 -0.000002382 0.000045899 -0.000028121 18 1 -0.000032528 0.000013854 -0.000013725 19 6 -0.000045406 0.000000000 -0.000003724 20 7 0.000020362 0.000000000 0.000018629 21 6 0.000106021 0.000157945 0.000087889 22 1 -0.000006302 -0.000014669 0.000008733 23 1 -0.000032528 -0.000013854 -0.000013725 24 1 -0.000002382 -0.000045899 -0.000028121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395568 RMS 0.000094242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000332793 RMS 0.000057331 Search for a local minimum. Step number 5 out of a maximum of 118 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 2 3 4 5 DE= -2.98D-06 DEPred=-3.08D-06 R= 9.69D-01 SS= 1.41D+00 RLast= 5.61D-03 DXNew= 1.0294D+00 1.6824D-02 Trust test= 9.69D-01 RLast= 5.61D-03 DXMaxT set to 6.12D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00248 0.00248 0.00248 0.00271 0.00492 Eigenvalues --- 0.00492 0.03311 0.04145 0.04868 0.04871 Eigenvalues --- 0.04871 0.05508 0.05561 0.05561 0.05561 Eigenvalues --- 0.05573 0.05658 0.05702 0.05702 0.05702 Eigenvalues --- 0.05828 0.06902 0.07044 0.09466 0.09466 Eigenvalues --- 0.14702 0.15791 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16446 0.17936 0.17936 0.18889 Eigenvalues --- 0.20480 0.21763 0.25000 0.28480 0.28592 Eigenvalues --- 0.28592 0.28592 0.32122 0.32122 0.32122 Eigenvalues --- 0.32134 0.32134 0.32134 0.32135 0.32151 Eigenvalues --- 0.32151 0.32151 0.32336 0.32716 0.33348 Eigenvalues --- 0.33372 0.35989 0.40518 0.88305 1.27995 Eigenvalues --- 1.27996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.70448850D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99423 0.07053 -0.08862 0.02386 Iteration 1 RMS(Cart)= 0.00057243 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 8.06D-05 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81835 0.00009 0.00007 0.00079 0.00086 2.81922 R2 2.91526 -0.00011 0.00003 -0.00040 -0.00036 2.91489 R3 2.79639 -0.00003 -0.00009 -0.00027 -0.00036 2.79603 R4 2.91526 -0.00011 0.00003 -0.00040 -0.00036 2.91489 R5 2.33578 -0.00012 -0.00004 -0.00004 -0.00008 2.33570 R6 2.81835 0.00009 0.00007 0.00079 0.00086 2.81922 R7 2.79639 -0.00003 -0.00009 -0.00027 -0.00036 2.79603 R8 2.91526 -0.00011 0.00003 -0.00040 -0.00036 2.91489 R9 2.91526 -0.00011 0.00003 -0.00040 -0.00036 2.91489 R10 2.19269 0.00001 0.00000 0.00001 0.00001 2.19270 R11 2.06683 -0.00001 0.00014 -0.00014 0.00001 2.06684 R12 2.06688 -0.00001 0.00011 -0.00010 0.00001 2.06690 R13 2.06681 -0.00001 0.00005 -0.00002 0.00002 2.06683 R14 2.06683 -0.00001 0.00014 -0.00014 0.00001 2.06684 R15 2.06681 -0.00001 0.00005 -0.00002 0.00002 2.06683 R16 2.06688 -0.00001 0.00011 -0.00010 0.00001 2.06690 R17 2.06681 -0.00001 0.00005 -0.00002 0.00002 2.06683 R18 2.06688 -0.00001 0.00011 -0.00010 0.00001 2.06690 R19 2.06683 -0.00001 0.00014 -0.00014 0.00001 2.06684 R20 2.19269 0.00001 0.00000 0.00001 0.00001 2.19270 R21 2.06681 -0.00001 0.00005 -0.00002 0.00002 2.06683 R22 2.06683 -0.00001 0.00014 -0.00014 0.00001 2.06684 R23 2.06688 -0.00001 0.00011 -0.00010 0.00001 2.06690 A1 1.85115 0.00000 -0.00006 0.00000 -0.00006 1.85110 A2 1.97973 -0.00001 -0.00002 -0.00013 -0.00015 1.97958 A3 1.85115 0.00000 -0.00006 0.00000 -0.00006 1.85110 A4 1.91859 0.00000 0.00005 0.00007 0.00012 1.91871 A5 1.94336 0.00002 0.00003 -0.00003 0.00000 1.94336 A6 1.91859 0.00000 0.00005 0.00007 0.00012 1.91871 A7 2.00304 -0.00033 -0.00032 -0.00071 -0.00103 2.00201 A8 2.00304 -0.00033 -0.00032 -0.00071 -0.00103 2.00201 A9 1.97973 -0.00001 -0.00002 -0.00013 -0.00015 1.97958 A10 1.85115 0.00000 -0.00006 0.00000 -0.00006 1.85110 A11 1.85115 0.00000 -0.00006 0.00000 -0.00006 1.85110 A12 1.91859 0.00000 0.00005 0.00007 0.00012 1.91871 A13 1.91859 0.00000 0.00005 0.00007 0.00012 1.91871 A14 1.94336 0.00002 0.00003 -0.00003 0.00000 1.94336 A15 1.93254 0.00004 0.00018 0.00006 0.00024 1.93278 A16 1.90404 0.00006 0.00007 0.00030 0.00036 1.90441 A17 1.92208 0.00001 -0.00004 0.00014 0.00011 1.92219 A18 1.90022 -0.00005 -0.00007 -0.00020 -0.00026 1.89996 A19 1.89779 -0.00003 -0.00005 -0.00016 -0.00021 1.89758 A20 1.90687 -0.00004 -0.00009 -0.00016 -0.00025 1.90662 A21 1.93254 0.00004 0.00018 0.00006 0.00024 1.93278 A22 1.92208 0.00001 -0.00004 0.00014 0.00011 1.92219 A23 1.90404 0.00006 0.00007 0.00030 0.00036 1.90441 A24 1.89779 -0.00003 -0.00005 -0.00016 -0.00021 1.89758 A25 1.90022 -0.00005 -0.00007 -0.00020 -0.00026 1.89996 A26 1.90687 -0.00004 -0.00009 -0.00016 -0.00025 1.90662 A27 1.92208 0.00001 -0.00004 0.00014 0.00011 1.92219 A28 1.90404 0.00006 0.00007 0.00030 0.00036 1.90441 A29 1.93254 0.00004 0.00018 0.00006 0.00024 1.93278 A30 1.90687 -0.00004 -0.00009 -0.00016 -0.00025 1.90662 A31 1.89779 -0.00003 -0.00005 -0.00016 -0.00021 1.89758 A32 1.90022 -0.00005 -0.00007 -0.00020 -0.00026 1.89996 A33 1.92208 0.00001 -0.00004 0.00014 0.00011 1.92219 A34 1.93254 0.00004 0.00018 0.00006 0.00024 1.93278 A35 1.90404 0.00006 0.00007 0.00030 0.00036 1.90441 A36 1.89779 -0.00003 -0.00005 -0.00016 -0.00021 1.89758 A37 1.90687 -0.00004 -0.00009 -0.00016 -0.00025 1.90662 A38 1.90022 -0.00005 -0.00007 -0.00020 -0.00026 1.89996 A39 3.18848 -0.00005 0.00048 -0.00157 -0.00107 3.18741 A40 3.18848 -0.00005 0.00048 -0.00157 -0.00107 3.18741 A41 3.15611 -0.00001 0.00015 -0.00044 -0.00034 3.15577 A42 3.12708 0.00001 -0.00015 0.00044 0.00034 3.12742 D1 -2.10752 0.00001 -0.00001 -0.00001 -0.00003 -2.10755 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.10752 -0.00001 0.00001 0.00001 0.00003 2.10755 D4 -3.04916 -0.00001 -0.00043 0.00027 -0.00016 -3.04932 D5 -0.95644 -0.00001 -0.00052 0.00035 -0.00018 -0.95662 D6 1.13450 0.00000 -0.00045 0.00033 -0.00012 1.13437 D7 1.08740 0.00001 -0.00039 0.00038 -0.00001 1.08739 D8 -3.10307 0.00001 -0.00048 0.00046 -0.00003 -3.10310 D9 -1.01213 0.00001 -0.00042 0.00044 0.00002 -1.01210 D10 -1.04307 0.00000 -0.00051 0.00026 -0.00026 -1.04332 D11 1.04965 -0.00001 -0.00061 0.00034 -0.00027 1.04938 D12 3.14059 0.00000 -0.00054 0.00033 -0.00022 3.14037 D13 3.04916 0.00001 0.00043 -0.00027 0.00016 3.04932 D14 -1.13450 0.00000 0.00045 -0.00033 0.00012 -1.13437 D15 0.95644 0.00001 0.00052 -0.00035 0.00018 0.95662 D16 1.04307 0.00000 0.00051 -0.00026 0.00026 1.04332 D17 -3.14059 0.00000 0.00054 -0.00033 0.00022 -3.14037 D18 -1.04965 0.00001 0.00061 -0.00034 0.00027 -1.04938 D19 -1.08740 -0.00001 0.00039 -0.00038 0.00001 -1.08739 D20 1.01213 -0.00001 0.00042 -0.00044 -0.00002 1.01210 D21 3.10307 -0.00001 0.00048 -0.00046 0.00003 3.10310 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.10752 -0.00001 0.00001 0.00001 0.00003 2.10755 D25 -2.10752 0.00001 -0.00001 -0.00001 -0.00003 -2.10755 D26 -1.13450 0.00000 0.00045 -0.00033 0.00012 -1.13437 D27 0.95644 0.00001 0.00052 -0.00035 0.00018 0.95662 D28 3.04916 0.00001 0.00043 -0.00027 0.00016 3.04932 D29 1.01213 -0.00001 0.00042 -0.00044 -0.00002 1.01210 D30 3.10307 -0.00001 0.00048 -0.00046 0.00003 3.10310 D31 -1.08740 -0.00001 0.00039 -0.00038 0.00001 -1.08739 D32 -3.14059 0.00000 0.00054 -0.00033 0.00022 -3.14037 D33 -1.04965 0.00001 0.00061 -0.00034 0.00027 -1.04938 D34 1.04307 0.00000 0.00051 -0.00026 0.00026 1.04332 D35 1.13450 0.00000 -0.00045 0.00033 -0.00012 1.13437 D36 -3.04916 -0.00001 -0.00043 0.00027 -0.00016 -3.04932 D37 -0.95644 -0.00001 -0.00052 0.00035 -0.00018 -0.95662 D38 -1.01213 0.00001 -0.00042 0.00044 0.00002 -1.01210 D39 1.08740 0.00001 -0.00039 0.00038 -0.00001 1.08739 D40 -3.10307 0.00001 -0.00048 0.00046 -0.00003 -3.10310 D41 3.14059 0.00000 -0.00054 0.00033 -0.00022 3.14037 D42 -1.04307 0.00000 -0.00051 0.00026 -0.00026 -1.04332 D43 1.04965 -0.00001 -0.00061 0.00034 -0.00027 1.04938 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.003426 0.001800 NO RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-6.934114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033103 0.000000 -0.018365 2 7 0 0.014250 0.000000 1.473381 3 7 0 1.130490 0.000000 2.004143 4 6 0 1.111636 0.000000 3.495890 5 6 0 -0.253369 0.000000 4.066818 6 7 0 -1.301231 0.000000 4.565160 7 6 0 1.864151 -1.273846 3.932159 8 1 0 1.322960 -2.170504 3.616960 9 1 0 2.856113 -1.279339 3.471421 10 1 0 1.972064 -1.293267 5.020371 11 6 0 1.864151 1.273846 3.932159 12 1 0 1.322960 2.170504 3.616960 13 1 0 1.972064 1.293267 5.020371 14 1 0 2.856113 1.279339 3.471421 15 6 0 -0.719412 1.273846 -0.454635 16 1 0 -0.827325 1.293267 -1.542846 17 1 0 -1.711374 1.279339 0.006103 18 1 0 -0.178221 2.170504 -0.139436 19 6 0 1.398108 0.000000 -0.589294 20 7 0 2.445970 0.000000 -1.087636 21 6 0 -0.719412 -1.273846 -0.454635 22 1 0 -0.827325 -1.293267 -1.542846 23 1 0 -0.178221 -2.170504 -0.139436 24 1 0 -1.711374 -1.279339 0.006103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.491866 0.000000 3 N 2.301043 1.236001 0.000000 4 C 3.676034 2.301043 1.491866 0.000000 5 C 4.095215 2.607208 2.483886 1.479594 0.000000 6 N 4.773799 3.359998 3.531582 2.639180 1.160328 7 C 4.536746 3.330227 2.424498 1.542496 2.474815 8 H 4.426106 3.319449 2.710962 2.184126 2.719977 9 H 4.667409 3.702035 2.601421 2.163448 3.414687 10 H 5.551664 4.252848 3.387981 2.176446 2.744878 11 C 4.536746 3.330227 2.424498 1.542496 2.474815 12 H 4.426106 3.319449 2.710962 2.184126 2.719977 13 H 5.551664 4.252848 3.387981 2.176446 2.744878 14 H 4.667409 3.702035 2.601421 2.163448 3.414687 15 C 1.542496 2.424498 3.330227 4.536746 4.720531 16 H 2.176446 3.387981 4.252848 5.551664 5.785352 17 H 2.163448 2.601421 3.702035 4.667409 4.500210 18 H 2.184126 2.710962 3.319449 4.426106 4.733847 19 C 1.479594 2.483886 2.607208 4.095215 4.940319 20 N 2.639180 3.531582 3.359998 4.773799 5.818490 21 C 1.542496 2.424498 3.330227 4.536746 4.720531 22 H 2.176446 3.387981 4.252848 5.551664 5.785352 23 H 2.184126 2.710962 3.319449 4.426106 4.733847 24 H 2.163448 2.601421 3.702035 4.667409 4.500210 6 7 8 9 10 6 N 0.000000 7 C 3.470305 0.000000 8 H 3.535046 1.093725 0.000000 9 H 4.485141 1.093754 1.779302 0.000000 10 H 3.548834 1.093722 1.777763 1.783531 0.000000 11 C 3.470305 2.547692 3.500827 2.777593 2.790326 12 H 3.535046 3.500827 4.341008 3.777983 3.793232 13 H 3.548834 2.790326 3.793232 3.130349 2.586534 14 H 4.485141 2.777593 3.777983 2.558677 3.130349 15 C 5.211482 5.692934 5.710755 5.892118 6.618897 16 H 6.261379 6.618897 6.576097 6.732674 7.589635 17 H 4.752886 5.892118 5.843534 6.278312 6.732674 18 H 5.301459 5.710755 5.933668 5.843534 6.576097 19 C 5.818490 4.720531 4.733847 4.500210 5.785352 20 N 6.782007 5.211482 5.301459 4.752886 6.261379 21 C 5.211482 5.091047 4.642539 5.310210 6.100829 22 H 6.261379 6.100829 5.658346 6.221800 7.135293 23 H 5.301459 4.642539 4.045252 4.799964 5.658346 24 H 4.752886 5.310210 4.799964 5.733269 6.221800 11 12 13 14 15 11 C 0.000000 12 H 1.093725 0.000000 13 H 1.093722 1.777763 0.000000 14 H 1.093754 1.779302 1.783531 0.000000 15 C 5.091047 4.642539 6.100829 5.310210 0.000000 16 H 6.100829 5.658346 7.135293 6.221800 1.093722 17 H 5.310210 4.799964 6.221800 5.733269 1.093754 18 H 4.642539 4.045252 5.658346 4.799964 1.093725 19 C 4.720531 4.733847 5.785352 4.500210 2.474815 20 N 5.211482 5.301459 6.261379 4.752886 3.470305 21 C 5.692934 5.710755 6.618897 5.892118 2.547692 22 H 6.618897 6.576097 7.589635 6.732674 2.790326 23 H 5.710755 5.933668 6.576097 5.843534 3.500827 24 H 5.892118 5.843534 6.732674 6.278312 2.777593 16 17 18 19 20 16 H 0.000000 17 H 1.783531 0.000000 18 H 1.777763 1.779302 0.000000 19 C 2.744878 3.414687 2.719977 0.000000 20 N 3.548834 4.485141 3.535046 1.160328 0.000000 21 C 2.790326 2.777593 3.500827 2.474815 3.470305 22 H 2.586534 3.130349 3.793232 2.744878 3.548834 23 H 3.793232 3.777983 4.341008 2.719977 3.535046 24 H 3.130349 2.558677 3.777983 3.414687 4.485141 21 22 23 24 21 C 0.000000 22 H 1.093722 0.000000 23 H 1.093725 1.777763 0.000000 24 H 1.093754 1.783531 1.779302 0.000000 Stoichiometry C8H12N4 Framework group C2H[SGH(C4N4),X(C4H12)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249664 1.347830 0.000000 2 7 0 0.050340 0.615947 0.000000 3 7 0 -0.050340 -0.615947 0.000000 4 6 0 1.249664 -1.347830 0.000000 5 6 0 2.428214 -0.453281 0.000000 6 7 0 3.384904 0.203305 0.000000 7 6 0 1.249664 -2.217663 1.273846 8 1 0 1.248415 -1.591376 2.170504 9 1 0 0.353544 -2.844749 1.279339 10 1 0 2.136979 -2.856820 1.293267 11 6 0 1.249664 -2.217663 -1.273846 12 1 0 1.248415 -1.591376 -2.170504 13 1 0 2.136979 -2.856820 -1.293267 14 1 0 0.353544 -2.844749 -1.279339 15 6 0 -1.249664 2.217663 -1.273846 16 1 0 -2.136979 2.856820 -1.293267 17 1 0 -0.353544 2.844749 -1.279339 18 1 0 -1.248415 1.591376 -2.170504 19 6 0 -2.428214 0.453281 0.000000 20 7 0 -3.384904 -0.203305 0.000000 21 6 0 -1.249664 2.217663 1.273846 22 1 0 -2.136979 2.856820 1.293267 23 1 0 -1.248415 1.591376 2.170504 24 1 0 -0.353544 2.844749 1.279339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4367905 0.6009887 0.5198240 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of BG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. There are 65 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.7828618092 Hartrees. NAtoms= 24 NActive= 24 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 65 37 37 65 NBsUse= 204 1.00D-06 NBFU= 65 37 37 65 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 (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) Virtual (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AG) (BU) (AU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) 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(RB3LYP) = -531.007283678 A.U. after 7 cycles Convg = 0.7050D-08 -V/T = 2.0095 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 -0.000135936 0.000000000 -0.000081470 2 7 0.000030043 0.000000000 -0.000019309 3 7 -0.000030043 0.000000000 0.000019309 4 6 0.000135936 0.000000000 0.000081470 5 6 -0.000061519 0.000000000 -0.000018687 6 7 0.000008837 0.000000000 0.000012358 7 6 -0.000046399 0.000044271 -0.000033662 8 1 0.000009495 -0.000003294 0.000005636 9 1 -0.000003948 -0.000013436 0.000013395 10 1 -0.000000046 -0.000004296 -0.000006414 11 6 -0.000046399 -0.000044271 -0.000033662 12 1 0.000009495 0.000003294 0.000005636 13 1 -0.000000046 0.000004296 -0.000006414 14 1 -0.000003948 0.000013436 0.000013395 15 6 0.000046399 -0.000044271 0.000033662 16 1 0.000000046 0.000004296 0.000006414 17 1 0.000003948 0.000013436 -0.000013395 18 1 -0.000009495 0.000003294 -0.000005636 19 6 0.000061519 0.000000000 0.000018687 20 7 -0.000008837 0.000000000 -0.000012358 21 6 0.000046399 0.000044271 0.000033662 22 1 0.000000046 -0.000004296 0.000006414 23 1 -0.000009495 -0.000003294 -0.000005636 24 1 0.000003948 -0.000013436 -0.000013395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135936 RMS 0.000034312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047401 RMS 0.000016005 Search for a local minimum. Step number 6 out of a maximum of 118 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 2 3 4 5 6 DE= -7.15D-07 DEPred=-6.93D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.10D-03 DXMaxT set to 6.12D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00248 0.00248 0.00248 0.00274 0.00492 Eigenvalues --- 0.00492 0.03311 0.04489 0.04869 0.04871 Eigenvalues --- 0.04871 0.05559 0.05559 0.05559 0.05566 Eigenvalues --- 0.05635 0.05657 0.05699 0.05699 0.05699 Eigenvalues --- 0.05924 0.06902 0.06984 0.09468 0.09468 Eigenvalues --- 0.12896 0.15862 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16355 0.17936 0.17936 0.20303 Eigenvalues --- 0.20480 0.21085 0.25000 0.27923 0.28592 Eigenvalues --- 0.28592 0.28592 0.32122 0.32122 0.32122 Eigenvalues --- 0.32134 0.32134 0.32134 0.32140 0.32151 Eigenvalues --- 0.32151 0.32151 0.32401 0.32571 0.33348 Eigenvalues --- 0.33372 0.35747 0.42300 0.89171 1.27995 Eigenvalues --- 1.28010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.34214143D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94258 0.08910 -0.03569 -0.00714 0.01115 Iteration 1 RMS(Cart)= 0.00021835 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 1.39D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81922 0.00002 -0.00004 0.00016 0.00011 2.81933 R2 2.91489 -0.00004 -0.00004 -0.00015 -0.00019 2.91471 R3 2.79603 0.00004 0.00006 0.00006 0.00012 2.79614 R4 2.91489 -0.00004 -0.00004 -0.00015 -0.00019 2.91471 R5 2.33570 0.00001 0.00006 -0.00004 0.00002 2.33573 R6 2.81922 0.00002 -0.00004 0.00016 0.00011 2.81933 R7 2.79603 0.00004 0.00006 0.00006 0.00012 2.79614 R8 2.91489 -0.00004 -0.00004 -0.00015 -0.00019 2.91471 R9 2.91489 -0.00004 -0.00004 -0.00015 -0.00019 2.91471 R10 2.19270 0.00000 0.00000 0.00000 0.00000 2.19270 R11 2.06684 0.00000 0.00004 -0.00003 0.00000 2.06684 R12 2.06690 -0.00001 0.00003 -0.00003 0.00000 2.06689 R13 2.06683 -0.00001 0.00000 -0.00001 0.00000 2.06683 R14 2.06684 0.00000 0.00004 -0.00003 0.00000 2.06684 R15 2.06683 -0.00001 0.00000 -0.00001 0.00000 2.06683 R16 2.06690 -0.00001 0.00003 -0.00003 0.00000 2.06689 R17 2.06683 -0.00001 0.00000 -0.00001 0.00000 2.06683 R18 2.06690 -0.00001 0.00003 -0.00003 0.00000 2.06689 R19 2.06684 0.00000 0.00004 -0.00003 0.00000 2.06684 R20 2.19270 0.00000 0.00000 0.00000 0.00000 2.19270 R21 2.06683 -0.00001 0.00000 -0.00001 0.00000 2.06683 R22 2.06684 0.00000 0.00004 -0.00003 0.00000 2.06684 R23 2.06690 -0.00001 0.00003 -0.00003 0.00000 2.06689 A1 1.85110 -0.00001 0.00006 -0.00006 0.00000 1.85110 A2 1.97958 0.00000 0.00006 -0.00017 -0.00011 1.97947 A3 1.85110 -0.00001 0.00006 -0.00006 0.00000 1.85110 A4 1.91871 -0.00001 -0.00009 0.00005 -0.00004 1.91867 A5 1.94336 0.00003 -0.00001 0.00020 0.00019 1.94355 A6 1.91871 -0.00001 -0.00009 0.00005 -0.00004 1.91867 A7 2.00201 0.00005 0.00002 0.00004 0.00006 2.00207 A8 2.00201 0.00005 0.00002 0.00004 0.00006 2.00207 A9 1.97958 0.00000 0.00006 -0.00017 -0.00011 1.97947 A10 1.85110 -0.00001 0.00006 -0.00006 0.00000 1.85110 A11 1.85110 -0.00001 0.00006 -0.00006 0.00000 1.85110 A12 1.91871 -0.00001 -0.00009 0.00005 -0.00004 1.91867 A13 1.91871 -0.00001 -0.00009 0.00005 -0.00004 1.91867 A14 1.94336 0.00003 -0.00001 0.00020 0.00019 1.94355 A15 1.93278 0.00001 0.00008 0.00003 0.00010 1.93288 A16 1.90441 0.00002 0.00011 0.00008 0.00018 1.90459 A17 1.92219 0.00000 0.00001 0.00001 0.00002 1.92221 A18 1.89996 -0.00001 -0.00007 -0.00004 -0.00011 1.89985 A19 1.89758 -0.00001 -0.00005 -0.00004 -0.00009 1.89750 A20 1.90662 -0.00001 -0.00008 -0.00004 -0.00012 1.90650 A21 1.93278 0.00001 0.00008 0.00003 0.00010 1.93288 A22 1.92219 0.00000 0.00001 0.00001 0.00002 1.92221 A23 1.90441 0.00002 0.00011 0.00008 0.00018 1.90459 A24 1.89758 -0.00001 -0.00005 -0.00004 -0.00009 1.89750 A25 1.89996 -0.00001 -0.00007 -0.00004 -0.00011 1.89985 A26 1.90662 -0.00001 -0.00008 -0.00004 -0.00012 1.90650 A27 1.92219 0.00000 0.00001 0.00001 0.00002 1.92221 A28 1.90441 0.00002 0.00011 0.00008 0.00018 1.90459 A29 1.93278 0.00001 0.00008 0.00003 0.00010 1.93288 A30 1.90662 -0.00001 -0.00008 -0.00004 -0.00012 1.90650 A31 1.89758 -0.00001 -0.00005 -0.00004 -0.00009 1.89750 A32 1.89996 -0.00001 -0.00007 -0.00004 -0.00011 1.89985 A33 1.92219 0.00000 0.00001 0.00001 0.00002 1.92221 A34 1.93278 0.00001 0.00008 0.00003 0.00010 1.93288 A35 1.90441 0.00002 0.00011 0.00008 0.00018 1.90459 A36 1.89758 -0.00001 -0.00005 -0.00004 -0.00009 1.89750 A37 1.90662 -0.00001 -0.00008 -0.00004 -0.00012 1.90650 A38 1.89996 -0.00001 -0.00007 -0.00004 -0.00011 1.89985 A39 3.18741 0.00004 0.00027 0.00032 0.00059 3.18801 A40 3.18741 0.00004 0.00027 0.00032 0.00059 3.18801 A41 3.15577 0.00001 0.00009 0.00009 0.00019 3.15595 A42 3.12742 -0.00001 -0.00009 -0.00009 -0.00019 3.12723 D1 -2.10755 0.00001 0.00003 0.00008 0.00011 -2.10744 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.10755 -0.00001 -0.00003 -0.00008 -0.00011 2.10744 D4 -3.04932 0.00000 -0.00039 0.00020 -0.00019 -3.04952 D5 -0.95662 -0.00001 -0.00042 0.00020 -0.00021 -0.95683 D6 1.13437 0.00000 -0.00039 0.00022 -0.00017 1.13421 D7 1.08739 0.00001 -0.00045 0.00042 -0.00004 1.08735 D8 -3.10310 0.00000 -0.00048 0.00042 -0.00006 -3.10315 D9 -1.01210 0.00001 -0.00045 0.00044 -0.00001 -1.01211 D10 -1.04332 0.00000 -0.00028 0.00019 -0.00009 -1.04342 D11 1.04938 0.00000 -0.00031 0.00019 -0.00011 1.04927 D12 3.14037 0.00000 -0.00028 0.00021 -0.00007 3.14030 D13 3.04932 0.00000 0.00039 -0.00020 0.00019 3.04952 D14 -1.13437 0.00000 0.00039 -0.00022 0.00017 -1.13421 D15 0.95662 0.00001 0.00042 -0.00020 0.00021 0.95683 D16 1.04332 0.00000 0.00028 -0.00019 0.00009 1.04342 D17 -3.14037 0.00000 0.00028 -0.00021 0.00007 -3.14030 D18 -1.04938 0.00000 0.00031 -0.00019 0.00011 -1.04927 D19 -1.08739 -0.00001 0.00045 -0.00042 0.00004 -1.08735 D20 1.01210 -0.00001 0.00045 -0.00044 0.00001 1.01211 D21 3.10310 0.00000 0.00048 -0.00042 0.00006 3.10315 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.10755 -0.00001 -0.00003 -0.00008 -0.00011 2.10744 D25 -2.10755 0.00001 0.00003 0.00008 0.00011 -2.10744 D26 -1.13437 0.00000 0.00039 -0.00022 0.00017 -1.13421 D27 0.95662 0.00001 0.00042 -0.00020 0.00021 0.95683 D28 3.04932 0.00000 0.00039 -0.00020 0.00019 3.04952 D29 1.01210 -0.00001 0.00045 -0.00044 0.00001 1.01211 D30 3.10310 0.00000 0.00048 -0.00042 0.00006 3.10315 D31 -1.08739 -0.00001 0.00045 -0.00042 0.00004 -1.08735 D32 -3.14037 0.00000 0.00028 -0.00021 0.00007 -3.14030 D33 -1.04938 0.00000 0.00031 -0.00019 0.00011 -1.04927 D34 1.04332 0.00000 0.00028 -0.00019 0.00009 1.04342 D35 1.13437 0.00000 -0.00039 0.00022 -0.00017 1.13421 D36 -3.04932 0.00000 -0.00039 0.00020 -0.00019 -3.04952 D37 -0.95662 -0.00001 -0.00042 0.00020 -0.00021 -0.95683 D38 -1.01210 0.00001 -0.00045 0.00044 -0.00001 -1.01211 D39 1.08739 0.00001 -0.00045 0.00042 -0.00004 1.08735 D40 -3.10310 0.00000 -0.00048 0.00042 -0.00006 -3.10315 D41 3.14037 0.00000 -0.00028 0.00021 -0.00007 3.14030 D42 -1.04332 0.00000 -0.00028 0.00019 -0.00009 -1.04342 D43 1.04938 0.00000 -0.00031 0.00019 -0.00011 1.04927 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001144 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-8.390660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4919 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5425 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4796 -DE/DX = 0.0 ! ! R4 R(1,21) 1.5425 -DE/DX = 0.0 ! ! R5 R(2,3) 1.236 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4919 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4796 -DE/DX = 0.0 ! ! R8 R(4,7) 1.5425 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5425 -DE/DX = 0.0 ! ! R10 R(5,6) 1.1603 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0937 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0938 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0937 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0937 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0937 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0938 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0937 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0938 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0937 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1603 -DE/DX = 0.0 ! ! R21 R(21,22) 1.0937 -DE/DX = 0.0 ! ! R22 R(21,23) 1.0937 -DE/DX = 0.0 ! ! R23 R(21,24) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,15) 106.0601 -DE/DX = 0.0 ! ! A2 A(2,1,19) 113.4217 -DE/DX = 0.0 ! ! A3 A(2,1,21) 106.0601 -DE/DX = 0.0 ! ! A4 A(15,1,19) 109.9339 -DE/DX = 0.0 ! ! A5 A(15,1,21) 111.3464 -DE/DX = 0.0 ! ! A6 A(19,1,21) 109.9339 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7066 -DE/DX = 0.0 ! ! A8 A(2,3,4) 114.7066 -DE/DX = 0.0 ! ! A9 A(3,4,5) 113.4217 -DE/DX = 0.0 ! ! A10 A(3,4,7) 106.0601 -DE/DX = 0.0 ! ! A11 A(3,4,11) 106.0601 -DE/DX = 0.0 ! ! A12 A(5,4,7) 109.9339 -DE/DX = 0.0 ! ! A13 A(5,4,11) 109.9339 -DE/DX = 0.0 ! ! A14 A(7,4,11) 111.3464 -DE/DX = 0.0 ! ! A15 A(4,7,8) 110.7401 -DE/DX = 0.0 ! ! A16 A(4,7,9) 109.1145 -DE/DX = 0.0 ! ! A17 A(4,7,10) 110.1334 -DE/DX = 0.0 ! ! A18 A(8,7,9) 108.8595 -DE/DX = 0.0 ! ! A19 A(8,7,10) 108.7235 -DE/DX = 0.0 ! ! A20 A(9,7,10) 109.2414 -DE/DX = 0.0 ! ! A21 A(4,11,12) 110.7401 -DE/DX = 0.0 ! ! A22 A(4,11,13) 110.1334 -DE/DX = 0.0 ! ! A23 A(4,11,14) 109.1145 -DE/DX = 0.0 ! ! A24 A(12,11,13) 108.7235 -DE/DX = 0.0 ! ! A25 A(12,11,14) 108.8595 -DE/DX = 0.0 ! ! A26 A(13,11,14) 109.2414 -DE/DX = 0.0 ! ! A27 A(1,15,16) 110.1334 -DE/DX = 0.0 ! ! A28 A(1,15,17) 109.1145 -DE/DX = 0.0 ! ! A29 A(1,15,18) 110.7401 -DE/DX = 0.0 ! ! A30 A(16,15,17) 109.2414 -DE/DX = 0.0 ! ! A31 A(16,15,18) 108.7235 -DE/DX = 0.0 ! ! A32 A(17,15,18) 108.8595 -DE/DX = 0.0 ! ! A33 A(1,21,22) 110.1334 -DE/DX = 0.0 ! ! A34 A(1,21,23) 110.7401 -DE/DX = 0.0 ! ! A35 A(1,21,24) 109.1145 -DE/DX = 0.0 ! ! A36 A(22,21,23) 108.7235 -DE/DX = 0.0 ! ! A37 A(22,21,24) 109.2414 -DE/DX = 0.0 ! ! A38 A(23,21,24) 108.8595 -DE/DX = 0.0 ! ! A39 L(4,5,6,15,-1) 182.6253 -DE/DX = 0.0 ! ! A40 L(1,19,20,7,-1) 182.6253 -DE/DX = 0.0 ! ! A41 L(4,5,6,15,-2) 180.8121 -DE/DX = 0.0 ! ! A42 L(1,19,20,7,-2) 179.1879 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -120.7536 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 120.7536 -DE/DX = 0.0 ! ! D4 D(2,1,15,16) -174.7133 -DE/DX = 0.0 ! ! D5 D(2,1,15,17) -54.8103 -DE/DX = 0.0 ! ! D6 D(2,1,15,18) 64.9948 -DE/DX = 0.0 ! ! D7 D(19,1,15,16) 62.3027 -DE/DX = 0.0 ! ! D8 D(19,1,15,17) -177.7943 -DE/DX = 0.0 ! ! D9 D(19,1,15,18) -57.9893 -DE/DX = 0.0 ! ! D10 D(21,1,15,16) -59.778 -DE/DX = 0.0 ! ! D11 D(21,1,15,17) 60.125 -DE/DX = 0.0 ! ! D12 D(21,1,15,18) 179.93 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) 174.7133 -DE/DX = 0.0 ! ! D14 D(2,1,21,23) -64.9948 -DE/DX = 0.0 ! ! D15 D(2,1,21,24) 54.8103 -DE/DX = 0.0 ! ! D16 D(15,1,21,22) 59.778 -DE/DX = 0.0 ! ! D17 D(15,1,21,23) -179.93 -DE/DX = 0.0 ! ! D18 D(15,1,21,24) -60.125 -DE/DX = 0.0 ! ! D19 D(19,1,21,22) -62.3027 -DE/DX = 0.0 ! ! D20 D(19,1,21,23) 57.9893 -DE/DX = 0.0 ! ! D21 D(19,1,21,24) 177.7943 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) 120.7536 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) -120.7536 -DE/DX = 0.0 ! ! D26 D(3,4,7,8) -64.9948 -DE/DX = 0.0 ! ! D27 D(3,4,7,9) 54.8103 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) 174.7133 -DE/DX = 0.0 ! ! D29 D(5,4,7,8) 57.9893 -DE/DX = 0.0 ! ! D30 D(5,4,7,9) 177.7943 -DE/DX = 0.0 ! ! D31 D(5,4,7,10) -62.3027 -DE/DX = 0.0 ! ! D32 D(11,4,7,8) -179.93 -DE/DX = 0.0 ! ! D33 D(11,4,7,9) -60.125 -DE/DX = 0.0 ! ! D34 D(11,4,7,10) 59.778 -DE/DX = 0.0 ! ! D35 D(3,4,11,12) 64.9948 -DE/DX = 0.0 ! ! D36 D(3,4,11,13) -174.7133 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -54.8103 -DE/DX = 0.0 ! ! D38 D(5,4,11,12) -57.9893 -DE/DX = 0.0 ! ! D39 D(5,4,11,13) 62.3027 -DE/DX = 0.0 ! ! D40 D(5,4,11,14) -177.7943 -DE/DX = 0.0 ! ! D41 D(7,4,11,12) 179.93 -DE/DX = 0.0 ! ! D42 D(7,4,11,13) -59.778 -DE/DX = 0.0 ! ! D43 D(7,4,11,14) 60.125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033103 0.000000 -0.018365 2 7 0 0.014250 0.000000 1.473381 3 7 0 1.130490 0.000000 2.004143 4 6 0 1.111636 0.000000 3.495890 5 6 0 -0.253369 0.000000 4.066818 6 7 0 -1.301231 0.000000 4.565160 7 6 0 1.864151 -1.273846 3.932159 8 1 0 1.322960 -2.170504 3.616960 9 1 0 2.856113 -1.279339 3.471421 10 1 0 1.972064 -1.293267 5.020371 11 6 0 1.864151 1.273846 3.932159 12 1 0 1.322960 2.170504 3.616960 13 1 0 1.972064 1.293267 5.020371 14 1 0 2.856113 1.279339 3.471421 15 6 0 -0.719412 1.273846 -0.454635 16 1 0 -0.827325 1.293267 -1.542846 17 1 0 -1.711374 1.279339 0.006103 18 1 0 -0.178221 2.170504 -0.139436 19 6 0 1.398108 0.000000 -0.589294 20 7 0 2.445970 0.000000 -1.087636 21 6 0 -0.719412 -1.273846 -0.454635 22 1 0 -0.827325 -1.293267 -1.542846 23 1 0 -0.178221 -2.170504 -0.139436 24 1 0 -1.711374 -1.279339 0.006103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.491866 0.000000 3 N 2.301043 1.236001 0.000000 4 C 3.676034 2.301043 1.491866 0.000000 5 C 4.095215 2.607208 2.483886 1.479594 0.000000 6 N 4.773799 3.359998 3.531582 2.639180 1.160328 7 C 4.536746 3.330227 2.424498 1.542496 2.474815 8 H 4.426106 3.319449 2.710962 2.184126 2.719977 9 H 4.667409 3.702035 2.601421 2.163448 3.414687 10 H 5.551664 4.252848 3.387981 2.176446 2.744878 11 C 4.536746 3.330227 2.424498 1.542496 2.474815 12 H 4.426106 3.319449 2.710962 2.184126 2.719977 13 H 5.551664 4.252848 3.387981 2.176446 2.744878 14 H 4.667409 3.702035 2.601421 2.163448 3.414687 15 C 1.542496 2.424498 3.330227 4.536746 4.720531 16 H 2.176446 3.387981 4.252848 5.551664 5.785352 17 H 2.163448 2.601421 3.702035 4.667409 4.500210 18 H 2.184126 2.710962 3.319449 4.426106 4.733847 19 C 1.479594 2.483886 2.607208 4.095215 4.940319 20 N 2.639180 3.531582 3.359998 4.773799 5.818490 21 C 1.542496 2.424498 3.330227 4.536746 4.720531 22 H 2.176446 3.387981 4.252848 5.551664 5.785352 23 H 2.184126 2.710962 3.319449 4.426106 4.733847 24 H 2.163448 2.601421 3.702035 4.667409 4.500210 6 7 8 9 10 6 N 0.000000 7 C 3.470305 0.000000 8 H 3.535046 1.093725 0.000000 9 H 4.485141 1.093754 1.779302 0.000000 10 H 3.548834 1.093722 1.777763 1.783531 0.000000 11 C 3.470305 2.547692 3.500827 2.777593 2.790326 12 H 3.535046 3.500827 4.341008 3.777983 3.793232 13 H 3.548834 2.790326 3.793232 3.130349 2.586534 14 H 4.485141 2.777593 3.777983 2.558677 3.130349 15 C 5.211482 5.692934 5.710755 5.892118 6.618897 16 H 6.261379 6.618897 6.576097 6.732674 7.589635 17 H 4.752886 5.892118 5.843534 6.278312 6.732674 18 H 5.301459 5.710755 5.933668 5.843534 6.576097 19 C 5.818490 4.720531 4.733847 4.500210 5.785352 20 N 6.782007 5.211482 5.301459 4.752886 6.261379 21 C 5.211482 5.091047 4.642539 5.310210 6.100829 22 H 6.261379 6.100829 5.658346 6.221800 7.135293 23 H 5.301459 4.642539 4.045252 4.799964 5.658346 24 H 4.752886 5.310210 4.799964 5.733269 6.221800 11 12 13 14 15 11 C 0.000000 12 H 1.093725 0.000000 13 H 1.093722 1.777763 0.000000 14 H 1.093754 1.779302 1.783531 0.000000 15 C 5.091047 4.642539 6.100829 5.310210 0.000000 16 H 6.100829 5.658346 7.135293 6.221800 1.093722 17 H 5.310210 4.799964 6.221800 5.733269 1.093754 18 H 4.642539 4.045252 5.658346 4.799964 1.093725 19 C 4.720531 4.733847 5.785352 4.500210 2.474815 20 N 5.211482 5.301459 6.261379 4.752886 3.470305 21 C 5.692934 5.710755 6.618897 5.892118 2.547692 22 H 6.618897 6.576097 7.589635 6.732674 2.790326 23 H 5.710755 5.933668 6.576097 5.843534 3.500827 24 H 5.892118 5.843534 6.732674 6.278312 2.777593 16 17 18 19 20 16 H 0.000000 17 H 1.783531 0.000000 18 H 1.777763 1.779302 0.000000 19 C 2.744878 3.414687 2.719977 0.000000 20 N 3.548834 4.485141 3.535046 1.160328 0.000000 21 C 2.790326 2.777593 3.500827 2.474815 3.470305 22 H 2.586534 3.130349 3.793232 2.744878 3.548834 23 H 3.793232 3.777983 4.341008 2.719977 3.535046 24 H 3.130349 2.558677 3.777983 3.414687 4.485141 21 22 23 24 21 C 0.000000 22 H 1.093722 0.000000 23 H 1.093725 1.777763 0.000000 24 H 1.093754 1.783531 1.779302 0.000000 Stoichiometry C8H12N4 Framework group C2H[SGH(C4N4),X(C4H12)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249664 1.347830 0.000000 2 7 0 0.050340 0.615947 0.000000 3 7 0 -0.050340 -0.615947 0.000000 4 6 0 1.249664 -1.347830 0.000000 5 6 0 2.428214 -0.453281 0.000000 6 7 0 3.384904 0.203305 0.000000 7 6 0 1.249664 -2.217663 1.273846 8 1 0 1.248415 -1.591376 2.170504 9 1 0 0.353544 -2.844749 1.279339 10 1 0 2.136979 -2.856820 1.293267 11 6 0 1.249664 -2.217663 -1.273846 12 1 0 1.248415 -1.591376 -2.170504 13 1 0 2.136979 -2.856820 -1.293267 14 1 0 0.353544 -2.844749 -1.279339 15 6 0 -1.249664 2.217663 -1.273846 16 1 0 -2.136979 2.856820 -1.293267 17 1 0 -0.353544 2.844749 -1.279339 18 1 0 -1.248415 1.591376 -2.170504 19 6 0 -2.428214 0.453281 0.000000 20 7 0 -3.384904 -0.203305 0.000000 21 6 0 -1.249664 2.217663 1.273846 22 1 0 -2.136979 2.856820 1.293267 23 1 0 -1.248415 1.591376 2.170504 24 1 0 -0.353544 2.844749 1.279339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4367905 0.6009887 0.5198240 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) Virtual (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AG) (BU) (AU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -14.41507 -14.41452 -14.33900 -14.33900 -10.28172 Alpha occ. eigenvalues -- -10.28172 -10.22919 -10.22919 -10.20995 -10.20995 Alpha occ. eigenvalues -- -10.20995 -10.20995 -1.07115 -0.91317 -0.90565 Alpha occ. eigenvalues -- -0.86960 -0.82546 -0.72234 -0.72081 -0.70187 Alpha occ. eigenvalues -- -0.64656 -0.63743 -0.57098 -0.49792 -0.48531 Alpha occ. eigenvalues -- -0.47675 -0.45471 -0.45066 -0.42477 -0.42403 Alpha occ. eigenvalues -- -0.42032 -0.41646 -0.40402 -0.39618 -0.39176 Alpha occ. eigenvalues -- -0.38641 -0.36305 -0.36232 -0.35755 -0.33599 Alpha occ. eigenvalues -- -0.33010 -0.32863 -0.32592 -0.26020 Alpha virt. eigenvalues -- -0.06654 0.01388 0.02890 0.03076 0.03276 Alpha virt. eigenvalues -- 0.07650 0.08245 0.11735 0.12322 0.12806 Alpha virt. eigenvalues -- 0.13046 0.13929 0.15818 0.16279 0.16747 Alpha virt. eigenvalues -- 0.17898 0.17977 0.18441 0.18573 0.18595 Alpha virt. eigenvalues -- 0.21018 0.22575 0.22815 0.23217 0.30311 Alpha virt. eigenvalues -- 0.32783 0.35311 0.45697 0.47780 0.48520 Alpha virt. eigenvalues -- 0.50486 0.50849 0.51589 0.53412 0.53494 Alpha virt. eigenvalues -- 0.56630 0.56731 0.57807 0.59562 0.59797 Alpha virt. eigenvalues -- 0.62298 0.62675 0.62948 0.63706 0.66268 Alpha virt. eigenvalues -- 0.66593 0.66628 0.69899 0.69964 0.73606 Alpha virt. eigenvalues -- 0.74827 0.75326 0.75773 0.78134 0.80721 Alpha virt. eigenvalues -- 0.81942 0.84970 0.86186 0.87236 0.87357 Alpha virt. eigenvalues -- 0.87926 0.88272 0.88306 0.89868 0.90967 Alpha virt. eigenvalues -- 0.92208 0.92676 0.93760 0.94060 0.94448 Alpha virt. eigenvalues -- 0.95822 0.96653 0.97153 0.98216 0.98415 Alpha virt. eigenvalues -- 0.99454 1.03192 1.04764 1.19919 1.24605 Alpha virt. eigenvalues -- 1.28062 1.30020 1.31599 1.38869 1.43202 Alpha virt. eigenvalues -- 1.44586 1.47997 1.53848 1.53990 1.55033 Alpha virt. eigenvalues -- 1.56701 1.57912 1.58124 1.59433 1.61857 Alpha virt. eigenvalues -- 1.65546 1.65762 1.68891 1.70385 1.76244 Alpha virt. eigenvalues -- 1.78020 1.81881 1.83266 1.83705 1.84123 Alpha virt. eigenvalues -- 1.89022 1.90105 1.94126 1.96331 1.96988 Alpha virt. eigenvalues -- 1.98096 1.99143 2.00202 2.00351 2.00822 Alpha virt. eigenvalues -- 2.05393 2.08188 2.09301 2.10047 2.10626 Alpha virt. eigenvalues -- 2.15003 2.18561 2.22098 2.23346 2.23786 Alpha virt. eigenvalues -- 2.23882 2.32033 2.32254 2.32968 2.35583 Alpha virt. eigenvalues -- 2.40855 2.44614 2.48984 2.51944 2.59015 Alpha virt. eigenvalues -- 2.60138 2.64877 2.65518 2.68613 2.77299 Alpha virt. eigenvalues -- 2.78311 2.84748 2.86673 2.90030 2.94699 Alpha virt. eigenvalues -- 3.05153 3.26326 3.26500 3.71863 4.00633 Alpha virt. eigenvalues -- 4.05721 4.13126 4.15717 4.18645 4.26812 Alpha virt. eigenvalues -- 4.29041 4.36157 4.40058 4.82534 4.82975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.046137 0.173202 -0.069010 0.014805 -0.000643 0.000041 2 N 0.173202 6.949396 0.255484 -0.069010 -0.000598 -0.007615 3 N -0.069010 0.255484 6.949396 0.173202 -0.035151 0.002160 4 C 0.014805 -0.069010 0.173202 5.046137 0.233672 -0.079094 5 C -0.000643 -0.000598 -0.035151 0.233672 4.716230 0.842300 6 N 0.000041 -0.007615 0.002160 -0.079094 0.842300 6.713917 7 C -0.000617 0.001134 -0.058431 0.372103 -0.055531 -0.002260 8 H -0.000123 0.001584 -0.001527 -0.027049 -0.003857 0.000083 9 H -0.000046 0.000096 0.001355 -0.029348 0.005449 -0.000026 10 H 0.000005 -0.000056 0.004096 -0.025093 -0.002678 -0.000154 11 C -0.000617 0.001134 -0.058431 0.372103 -0.055531 -0.002260 12 H -0.000123 0.001584 -0.001527 -0.027049 -0.003857 0.000083 13 H 0.000005 -0.000056 0.004096 -0.025093 -0.002678 -0.000154 14 H -0.000046 0.000096 0.001355 -0.029348 0.005449 -0.000026 15 C 0.372103 -0.058431 0.001134 -0.000617 0.000028 0.000001 16 H -0.025093 0.004096 -0.000056 0.000005 0.000000 0.000000 17 H -0.029348 0.001355 0.000096 -0.000046 0.000041 -0.000007 18 H -0.027049 -0.001527 0.001584 -0.000123 0.000013 0.000000 19 C 0.233672 -0.035151 -0.000598 -0.000643 -0.000165 -0.000004 20 N -0.079094 0.002160 -0.007615 0.000041 -0.000004 0.000000 21 C 0.372103 -0.058431 0.001134 -0.000617 0.000028 0.000001 22 H -0.025093 0.004096 -0.000056 0.000005 0.000000 0.000000 23 H -0.027049 -0.001527 0.001584 -0.000123 0.000013 0.000000 24 H -0.029348 0.001355 0.000096 -0.000046 0.000041 -0.000007 7 8 9 10 11 12 1 C -0.000617 -0.000123 -0.000046 0.000005 -0.000617 -0.000123 2 N 0.001134 0.001584 0.000096 -0.000056 0.001134 0.001584 3 N -0.058431 -0.001527 0.001355 0.004096 -0.058431 -0.001527 4 C 0.372103 -0.027049 -0.029348 -0.025093 0.372103 -0.027049 5 C -0.055531 -0.003857 0.005449 -0.002678 -0.055531 -0.003857 6 N -0.002260 0.000083 -0.000026 -0.000154 -0.002260 0.000083 7 C 5.140685 0.368233 0.365259 0.366672 -0.053914 0.004928 8 H 0.368233 0.534542 -0.024950 -0.025184 0.004928 -0.000168 9 H 0.365259 -0.024950 0.527468 -0.024239 -0.004753 -0.000013 10 H 0.366672 -0.025184 -0.024239 0.534357 -0.003846 -0.000026 11 C -0.053914 0.004928 -0.004753 -0.003846 5.140685 0.368233 12 H 0.004928 -0.000168 -0.000013 -0.000026 0.368233 0.534542 13 H -0.003846 -0.000026 0.000041 0.003208 0.366672 -0.025184 14 H -0.004753 -0.000013 0.003872 0.000041 0.365259 -0.024950 15 C -0.000004 0.000002 0.000000 0.000000 0.000076 0.000003 16 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000002 18 H 0.000002 0.000000 0.000000 0.000000 0.000003 0.000074 19 C 0.000028 0.000013 0.000041 0.000000 0.000028 0.000013 20 N 0.000001 0.000000 -0.000007 0.000000 0.000001 0.000000 21 C 0.000076 0.000003 0.000003 -0.000001 -0.000004 0.000002 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000003 0.000074 0.000002 0.000000 0.000002 0.000000 24 H 0.000003 0.000002 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000005 -0.000046 0.372103 -0.025093 -0.029348 -0.027049 2 N -0.000056 0.000096 -0.058431 0.004096 0.001355 -0.001527 3 N 0.004096 0.001355 0.001134 -0.000056 0.000096 0.001584 4 C -0.025093 -0.029348 -0.000617 0.000005 -0.000046 -0.000123 5 C -0.002678 0.005449 0.000028 0.000000 0.000041 0.000013 6 N -0.000154 -0.000026 0.000001 0.000000 -0.000007 0.000000 7 C -0.003846 -0.004753 -0.000004 0.000000 0.000000 0.000002 8 H -0.000026 -0.000013 0.000002 0.000000 0.000000 0.000000 9 H 0.000041 0.003872 0.000000 0.000000 0.000000 0.000000 10 H 0.003208 0.000041 0.000000 0.000000 0.000000 0.000000 11 C 0.366672 0.365259 0.000076 -0.000001 0.000003 0.000003 12 H -0.025184 -0.024950 0.000003 0.000000 0.000002 0.000074 13 H 0.534357 -0.024239 -0.000001 0.000000 0.000000 0.000000 14 H -0.024239 0.527468 0.000003 0.000000 0.000000 0.000002 15 C -0.000001 0.000003 5.140685 0.366672 0.365259 0.368233 16 H 0.000000 0.000000 0.366672 0.534357 -0.024239 -0.025184 17 H 0.000000 0.000000 0.365259 -0.024239 0.527468 -0.024950 18 H 0.000000 0.000002 0.368233 -0.025184 -0.024950 0.534542 19 C 0.000000 0.000041 -0.055531 -0.002678 0.005449 -0.003857 20 N 0.000000 -0.000007 -0.002260 -0.000154 -0.000026 0.000083 21 C 0.000000 0.000000 -0.053914 -0.003846 -0.004753 0.004928 22 H 0.000000 0.000000 -0.003846 0.003208 0.000041 -0.000026 23 H 0.000000 0.000000 0.004928 -0.000026 -0.000013 -0.000168 24 H 0.000000 0.000000 -0.004753 0.000041 0.003872 -0.000013 19 20 21 22 23 24 1 C 0.233672 -0.079094 0.372103 -0.025093 -0.027049 -0.029348 2 N -0.035151 0.002160 -0.058431 0.004096 -0.001527 0.001355 3 N -0.000598 -0.007615 0.001134 -0.000056 0.001584 0.000096 4 C -0.000643 0.000041 -0.000617 0.000005 -0.000123 -0.000046 5 C -0.000165 -0.000004 0.000028 0.000000 0.000013 0.000041 6 N -0.000004 0.000000 0.000001 0.000000 0.000000 -0.000007 7 C 0.000028 0.000001 0.000076 -0.000001 0.000003 0.000003 8 H 0.000013 0.000000 0.000003 0.000000 0.000074 0.000002 9 H 0.000041 -0.000007 0.000003 0.000000 0.000002 0.000000 10 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 11 C 0.000028 0.000001 -0.000004 0.000000 0.000002 0.000000 12 H 0.000013 0.000000 0.000002 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000041 -0.000007 0.000000 0.000000 0.000000 0.000000 15 C -0.055531 -0.002260 -0.053914 -0.003846 0.004928 -0.004753 16 H -0.002678 -0.000154 -0.003846 0.003208 -0.000026 0.000041 17 H 0.005449 -0.000026 -0.004753 0.000041 -0.000013 0.003872 18 H -0.003857 0.000083 0.004928 -0.000026 -0.000168 -0.000013 19 C 4.716230 0.842300 -0.055531 -0.002678 -0.003857 0.005449 20 N 0.842300 6.713917 -0.002260 -0.000154 0.000083 -0.000026 21 C -0.055531 -0.002260 5.140685 0.366672 0.368233 0.365259 22 H -0.002678 -0.000154 0.366672 0.534357 -0.025184 -0.024239 23 H -0.003857 0.000083 0.368233 -0.025184 0.534542 -0.024950 24 H 0.005449 -0.000026 0.365259 -0.024239 -0.024950 0.527468 Mulliken atomic charges: 1 1 C 0.101226 2 N -0.164370 3 N -0.164370 4 C 0.101226 5 C 0.357424 6 N -0.466981 7 C -0.439772 8 H 0.173432 9 H 0.179794 10 H 0.172896 11 C -0.439772 12 H 0.173432 13 H 0.172896 14 H 0.179794 15 C -0.439772 16 H 0.172896 17 H 0.179794 18 H 0.173432 19 C 0.357424 20 N -0.466981 21 C -0.439772 22 H 0.172896 23 H 0.173432 24 H 0.179794 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101226 2 N -0.164370 3 N -0.164370 4 C 0.101226 5 C 0.357424 6 N -0.466981 7 C 0.086351 11 C 0.086351 15 C 0.086351 19 C 0.357424 20 N -0.466981 21 C 0.086351 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2333.7553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.5685 YY= -60.4387 ZZ= -66.5009 XY= -12.9397 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7325 YY= 14.3974 ZZ= 8.3351 XY= -12.9397 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2044.7093 YYYY= -1074.6529 ZZZZ= -392.7662 XXXY= 217.3757 XXXZ= 0.0000 YYYX= 268.5260 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -425.6181 XXZZ= -328.8092 YYZZ= -248.5253 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 94.2876 N-N= 6.677828618092D+02 E-N=-2.567273282628D+03 KE= 5.260023157832D+02 Symmetry AG KE= 2.195094137851D+02 Symmetry BG KE= 4.404279189790D+01 Symmetry AU KE= 4.737062713621D+01 Symmetry BU KE= 2.150794829639D+02 B after Tr= -0.024649 0.000000 0.008217 Rot= 0.999993 0.000000 -0.003756 0.000000 Ang= 0.43 deg. Final structure in terms of initial Z-matrix: C N,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,5,B5,4,A4,3,D3,0 C,4,B6,3,A5,2,D4,0 H,7,B7,4,A6,3,D5,0 H,7,B8,4,A7,3,D6,0 H,7,B9,4,A8,3,D7,0 C,4,B10,3,A9,2,D8,0 H,11,B11,4,A10,3,D9,0 H,11,B12,4,A11,3,D10,0 H,11,B13,4,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 H,15,B15,1,A14,2,D13,0 H,15,B16,1,A15,2,D14,0 H,15,B17,1,A16,2,D15,0 C,1,B18,2,A17,3,D16,0 N,19,B19,1,A18,2,D17,0 C,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 H,21,B22,1,A21,2,D20,0 H,21,B23,1,A22,2,D21,0 Variables: B1=1.49186588 B2=1.2360015 B3=1.49186588 B4=1.47959406 B5=1.16032757 B6=1.54249599 B7=1.09372455 B8=1.09375433 B9=1.09372157 B10=1.54249599 B11=1.09372455 B12=1.09372157 B13=1.09375433 B14=1.54249599 B15=1.09372157 B16=1.09375433 B17=1.09372455 B18=1.47959406 B19=1.16032757 B20=1.54249599 B21=1.09372157 B22=1.09372455 B23=1.09375433 A1=114.70656897 A2=114.70656897 A3=113.42172476 A4=177.26281203 A5=106.06010789 A6=110.74005766 A7=109.11450405 A8=110.13341983 A9=106.06010789 A10=110.74005766 A11=110.13341983 A12=109.11450405 A13=106.06010789 A14=110.13341983 A15=109.11450405 A16=110.74005766 A17=113.42172476 A18=177.26281203 A19=106.06010789 A20=110.13341983 A21=110.74005766 A22=109.11450405 D1=180. D2=0. D3=180. D4=120.75362764 D5=-64.99476986 D6=54.81026966 D7=174.71325368 D8=-120.75362764 D9=64.99476986 D10=-174.71325368 D11=-54.81026966 D12=-120.75362764 D13=-174.71325368 D14=-54.81026966 D15=64.99476986 D16=0. D17=180. D18=120.75362764 D19=174.71325368 D20=-64.99476986 D21=54.81026966 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C8H12N4\BESSELMAN\29-Sep-20 12\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H12N4\\0,1\C,0.0 46146545,0.0000000045,-0.0227136234\N,0.0272933894,0.0000000108,1.4690 331223\N,1.1435333748,0.0000000009,1.9997948319\C,1.1246802192,0.00000 00072,3.4915415775\C,-0.240325162,0.0000000243,4.06246968\N,-1.2881872 65,0.0000000377,4.5608120189\C,1.8771951044,-1.2738462339,3.9278109752 \H,1.3360041116,-2.1705041698,3.6126122363\H,2.8691572116,-1.279338537 3,3.4670729245\H,1.9851083118,-1.2932671158,5.0160225555\C,1.877195132 ,1.2738462356,3.9278109647\H,1.3360041586,2.1705041806,3.6126122185\H, 1.9851083398,1.293267124,5.016022545\H,2.8691572393,1.2793385137,3.467 0729141\C,-0.7063683402,1.2738462456,-0.458983021\H,-0.8142815475,1.29 32671275,-1.5471946014\H,-1.6983304473,1.279338549,0.0017550296\H,-0.1 651773474,2.1705041815,-0.1437842821\C,1.4111519262,-0.0000000126,-0.5 936417259\N,2.4590140293,-0.000000026,-1.0919840647\C,-0.7063683678,-1 .2738462239,-0.4589830106\H,-0.8142815755,-1.2932671123,-1.5471945908\ H,-0.1651773944,-2.1705041689,-0.1437842644\H,-1.698330475,-1.27933850 2,0.0017550401\\Version=EM64L-G09RevC.01\State=1-AG\HF=-531.0072837\RM SD=7.050e-09\RMSF=3.431e-05\Dipole=0.,0.,0.\Quadrupole=-4.5889046,6.19 69646,-1.6080601,0.0000002,16.7583015,-0.0000002\PG=C02H [SGH(C4N4),X( C4H12)]\\@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 3 minutes 54.9 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 29 14:01:34 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: /tmp/webmo-5066/71024/Gau-21109.chk ------- C8H12N4 ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.033102688,0.0000000031,-0.018365455 N,0,0.0142495324,0.0000000094,1.4733812907 N,0,1.1304895178,-0.0000000005,2.0041430003 C,0,1.1116363622,0.0000000058,3.495889746 C,0,-0.253369019,0.0000000229,4.0668178485 N,0,-1.3012311221,0.0000000363,4.5651601873 C,0,1.8641512474,-1.2738462353,3.9321591436 H,0,1.3229602546,-2.1705041712,3.6169604047 H,0,2.8561133545,-1.2793385387,3.4714210929 H,0,1.9720644547,-1.2932671172,5.0203707239 C,0,1.864151275,1.2738462342,3.9321591332 H,0,1.3229603016,2.1705041792,3.6169603869 H,0,1.9720644827,1.2932671226,5.0203707134 H,0,2.8561133822,1.2793385123,3.4714210825 C,0,-0.7194121972,1.2738462442,-0.4546348526 H,0,-0.8273254046,1.2932671261,-1.542846433 H,0,-1.7113743044,1.2793385476,0.006103198 H,0,-0.1782212044,2.1705041801,-0.1394361137 C,0,1.3981080692,-0.000000014,-0.5892935575 N,0,2.4459701722,-0.0000000274,-1.0876358963 C,0,-0.7194122248,-1.2738462253,-0.4546348422 H,0,-0.8273254326,-1.2932671137,-1.5428464224 H,0,-0.1782212514,-2.1705041703,-0.139436096 H,0,-1.7113743321,-1.2793385034,0.0061032085 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4919 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5425 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4796 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.5425 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.236 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4919 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4796 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.5425 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5425 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.1603 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0937 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0938 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0937 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0937 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0937 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0938 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0937 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0938 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0937 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.1603 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.0937 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.0937 calculate D2E/DX2 analytically ! ! R23 R(21,24) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 106.0601 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 113.4217 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 106.0601 calculate D2E/DX2 analytically ! ! A4 A(15,1,19) 109.9339 calculate D2E/DX2 analytically ! ! A5 A(15,1,21) 111.3464 calculate D2E/DX2 analytically ! ! A6 A(19,1,21) 109.9339 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.7066 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 114.7066 calculate D2E/DX2 analytically ! ! A9 A(3,4,5) 113.4217 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 106.0601 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 106.0601 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 109.9339 calculate D2E/DX2 analytically ! ! A13 A(5,4,11) 109.9339 calculate D2E/DX2 analytically ! ! A14 A(7,4,11) 111.3464 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 110.7401 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 109.1145 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 110.1334 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 108.8595 calculate D2E/DX2 analytically ! ! A19 A(8,7,10) 108.7235 calculate D2E/DX2 analytically ! ! A20 A(9,7,10) 109.2414 calculate D2E/DX2 analytically ! ! A21 A(4,11,12) 110.7401 calculate D2E/DX2 analytically ! ! A22 A(4,11,13) 110.1334 calculate D2E/DX2 analytically ! ! A23 A(4,11,14) 109.1145 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 108.7235 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 108.8595 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 109.2414 calculate D2E/DX2 analytically ! ! A27 A(1,15,16) 110.1334 calculate D2E/DX2 analytically ! ! A28 A(1,15,17) 109.1145 calculate D2E/DX2 analytically ! ! A29 A(1,15,18) 110.7401 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 109.2414 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 108.7235 calculate D2E/DX2 analytically ! ! A32 A(17,15,18) 108.8595 calculate D2E/DX2 analytically ! ! A33 A(1,21,22) 110.1334 calculate D2E/DX2 analytically ! ! A34 A(1,21,23) 110.7401 calculate D2E/DX2 analytically ! ! A35 A(1,21,24) 109.1145 calculate D2E/DX2 analytically ! ! A36 A(22,21,23) 108.7235 calculate D2E/DX2 analytically ! ! A37 A(22,21,24) 109.2414 calculate D2E/DX2 analytically ! ! A38 A(23,21,24) 108.8595 calculate D2E/DX2 analytically ! ! A39 L(4,5,6,15,-1) 182.6253 calculate D2E/DX2 analytically ! ! A40 L(1,19,20,7,-1) 182.6253 calculate D2E/DX2 analytically ! ! A41 L(4,5,6,15,-2) 180.8121 calculate D2E/DX2 analytically ! ! A42 L(1,19,20,7,-2) 179.1879 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -120.7536 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) 120.7536 calculate D2E/DX2 analytically ! ! D4 D(2,1,15,16) -174.7133 calculate D2E/DX2 analytically ! ! D5 D(2,1,15,17) -54.8103 calculate D2E/DX2 analytically ! ! D6 D(2,1,15,18) 64.9948 calculate D2E/DX2 analytically ! ! D7 D(19,1,15,16) 62.3027 calculate D2E/DX2 analytically ! ! D8 D(19,1,15,17) -177.7943 calculate D2E/DX2 analytically ! ! D9 D(19,1,15,18) -57.9893 calculate D2E/DX2 analytically ! ! D10 D(21,1,15,16) -59.778 calculate D2E/DX2 analytically ! ! D11 D(21,1,15,17) 60.125 calculate D2E/DX2 analytically ! ! D12 D(21,1,15,18) 179.93 calculate D2E/DX2 analytically ! ! D13 D(2,1,21,22) 174.7133 calculate D2E/DX2 analytically ! ! D14 D(2,1,21,23) -64.9948 calculate D2E/DX2 analytically ! ! D15 D(2,1,21,24) 54.8103 calculate D2E/DX2 analytically ! ! D16 D(15,1,21,22) 59.778 calculate D2E/DX2 analytically ! ! D17 D(15,1,21,23) -179.93 calculate D2E/DX2 analytically ! ! D18 D(15,1,21,24) -60.125 calculate D2E/DX2 analytically ! ! D19 D(19,1,21,22) -62.3027 calculate D2E/DX2 analytically ! ! D20 D(19,1,21,23) 57.9893 calculate D2E/DX2 analytically ! ! D21 D(19,1,21,24) 177.7943 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,7) 120.7536 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,11) -120.7536 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,8) -64.9948 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,9) 54.8103 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,10) 174.7133 calculate D2E/DX2 analytically ! ! D29 D(5,4,7,8) 57.9893 calculate D2E/DX2 analytically ! ! D30 D(5,4,7,9) 177.7943 calculate D2E/DX2 analytically ! ! D31 D(5,4,7,10) -62.3027 calculate D2E/DX2 analytically ! ! D32 D(11,4,7,8) -179.93 calculate D2E/DX2 analytically ! ! D33 D(11,4,7,9) -60.125 calculate D2E/DX2 analytically ! ! D34 D(11,4,7,10) 59.778 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,12) 64.9948 calculate D2E/DX2 analytically ! ! D36 D(3,4,11,13) -174.7133 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -54.8103 calculate D2E/DX2 analytically ! ! D38 D(5,4,11,12) -57.9893 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,13) 62.3027 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,14) -177.7943 calculate D2E/DX2 analytically ! ! D41 D(7,4,11,12) 179.93 calculate D2E/DX2 analytically ! ! D42 D(7,4,11,13) -59.778 calculate D2E/DX2 analytically ! ! D43 D(7,4,11,14) 60.125 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033103 0.000000 -0.018365 2 7 0 0.014250 0.000000 1.473381 3 7 0 1.130490 0.000000 2.004143 4 6 0 1.111636 0.000000 3.495890 5 6 0 -0.253369 0.000000 4.066818 6 7 0 -1.301231 0.000000 4.565160 7 6 0 1.864151 -1.273846 3.932159 8 1 0 1.322960 -2.170504 3.616960 9 1 0 2.856113 -1.279339 3.471421 10 1 0 1.972064 -1.293267 5.020371 11 6 0 1.864151 1.273846 3.932159 12 1 0 1.322960 2.170504 3.616960 13 1 0 1.972064 1.293267 5.020371 14 1 0 2.856113 1.279339 3.471421 15 6 0 -0.719412 1.273846 -0.454635 16 1 0 -0.827325 1.293267 -1.542846 17 1 0 -1.711374 1.279339 0.006103 18 1 0 -0.178221 2.170504 -0.139436 19 6 0 1.398108 0.000000 -0.589294 20 7 0 2.445970 0.000000 -1.087636 21 6 0 -0.719412 -1.273846 -0.454635 22 1 0 -0.827325 -1.293267 -1.542846 23 1 0 -0.178221 -2.170504 -0.139436 24 1 0 -1.711374 -1.279339 0.006103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.491866 0.000000 3 N 2.301043 1.236001 0.000000 4 C 3.676034 2.301043 1.491866 0.000000 5 C 4.095215 2.607208 2.483886 1.479594 0.000000 6 N 4.773799 3.359998 3.531582 2.639180 1.160328 7 C 4.536746 3.330227 2.424498 1.542496 2.474815 8 H 4.426106 3.319449 2.710962 2.184126 2.719977 9 H 4.667409 3.702035 2.601421 2.163448 3.414687 10 H 5.551664 4.252848 3.387981 2.176446 2.744878 11 C 4.536746 3.330227 2.424498 1.542496 2.474815 12 H 4.426106 3.319449 2.710962 2.184126 2.719977 13 H 5.551664 4.252848 3.387981 2.176446 2.744878 14 H 4.667409 3.702035 2.601421 2.163448 3.414687 15 C 1.542496 2.424498 3.330227 4.536746 4.720531 16 H 2.176446 3.387981 4.252848 5.551664 5.785352 17 H 2.163448 2.601421 3.702035 4.667409 4.500210 18 H 2.184126 2.710962 3.319449 4.426106 4.733847 19 C 1.479594 2.483886 2.607208 4.095215 4.940319 20 N 2.639180 3.531582 3.359998 4.773799 5.818490 21 C 1.542496 2.424498 3.330227 4.536746 4.720531 22 H 2.176446 3.387981 4.252848 5.551664 5.785352 23 H 2.184126 2.710962 3.319449 4.426106 4.733847 24 H 2.163448 2.601421 3.702035 4.667409 4.500210 6 7 8 9 10 6 N 0.000000 7 C 3.470305 0.000000 8 H 3.535046 1.093725 0.000000 9 H 4.485141 1.093754 1.779302 0.000000 10 H 3.548834 1.093722 1.777763 1.783531 0.000000 11 C 3.470305 2.547692 3.500827 2.777593 2.790326 12 H 3.535046 3.500827 4.341008 3.777983 3.793232 13 H 3.548834 2.790326 3.793232 3.130349 2.586534 14 H 4.485141 2.777593 3.777983 2.558677 3.130349 15 C 5.211482 5.692934 5.710755 5.892118 6.618897 16 H 6.261379 6.618897 6.576097 6.732674 7.589635 17 H 4.752886 5.892118 5.843534 6.278312 6.732674 18 H 5.301459 5.710755 5.933668 5.843534 6.576097 19 C 5.818490 4.720531 4.733847 4.500210 5.785352 20 N 6.782007 5.211482 5.301459 4.752886 6.261379 21 C 5.211482 5.091047 4.642539 5.310210 6.100829 22 H 6.261379 6.100829 5.658346 6.221800 7.135293 23 H 5.301459 4.642539 4.045252 4.799964 5.658346 24 H 4.752886 5.310210 4.799964 5.733269 6.221800 11 12 13 14 15 11 C 0.000000 12 H 1.093725 0.000000 13 H 1.093722 1.777763 0.000000 14 H 1.093754 1.779302 1.783531 0.000000 15 C 5.091047 4.642539 6.100829 5.310210 0.000000 16 H 6.100829 5.658346 7.135293 6.221800 1.093722 17 H 5.310210 4.799964 6.221800 5.733269 1.093754 18 H 4.642539 4.045252 5.658346 4.799964 1.093725 19 C 4.720531 4.733847 5.785352 4.500210 2.474815 20 N 5.211482 5.301459 6.261379 4.752886 3.470305 21 C 5.692934 5.710755 6.618897 5.892118 2.547692 22 H 6.618897 6.576097 7.589635 6.732674 2.790326 23 H 5.710755 5.933668 6.576097 5.843534 3.500827 24 H 5.892118 5.843534 6.732674 6.278312 2.777593 16 17 18 19 20 16 H 0.000000 17 H 1.783531 0.000000 18 H 1.777763 1.779302 0.000000 19 C 2.744878 3.414687 2.719977 0.000000 20 N 3.548834 4.485141 3.535046 1.160328 0.000000 21 C 2.790326 2.777593 3.500827 2.474815 3.470305 22 H 2.586534 3.130349 3.793232 2.744878 3.548834 23 H 3.793232 3.777983 4.341008 2.719977 3.535046 24 H 3.130349 2.558677 3.777983 3.414687 4.485141 21 22 23 24 21 C 0.000000 22 H 1.093722 0.000000 23 H 1.093725 1.777763 0.000000 24 H 1.093754 1.783531 1.779302 0.000000 Stoichiometry C8H12N4 Framework group C2H[SGH(C4N4),X(C4H12)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249664 1.347830 0.000000 2 7 0 0.050340 0.615947 0.000000 3 7 0 -0.050340 -0.615947 0.000000 4 6 0 1.249664 -1.347830 0.000000 5 6 0 2.428214 -0.453281 0.000000 6 7 0 3.384904 0.203305 0.000000 7 6 0 1.249664 -2.217663 1.273846 8 1 0 1.248415 -1.591376 2.170504 9 1 0 0.353544 -2.844749 1.279339 10 1 0 2.136979 -2.856820 1.293267 11 6 0 1.249664 -2.217663 -1.273846 12 1 0 1.248415 -1.591376 -2.170504 13 1 0 2.136979 -2.856820 -1.293267 14 1 0 0.353544 -2.844749 -1.279339 15 6 0 -1.249664 2.217663 -1.273846 16 1 0 -2.136979 2.856820 -1.293267 17 1 0 -0.353544 2.844749 -1.279339 18 1 0 -1.248415 1.591376 -2.170504 19 6 0 -2.428214 0.453281 0.000000 20 7 0 -3.384904 -0.203305 0.000000 21 6 0 -1.249664 2.217663 1.273846 22 1 0 -2.136979 2.856820 1.293267 23 1 0 -1.248415 1.591376 2.170504 24 1 0 -0.353544 2.844749 1.279339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4367905 0.6009887 0.5198240 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of BG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. There are 65 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.7828618092 Hartrees. NAtoms= 24 NActive= 24 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 204 RedAO= T NBF= 65 37 37 65 NBsUse= 204 1.00D-06 NBFU= 65 37 37 65 Initial guess read from the checkpoint file: /tmp/webmo-5066/71024/Gau-21109.chk 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 (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) Virtual (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AG) (BU) (AU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) 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(RB3LYP) = -531.007283678 A.U. after 1 cycles Convg = 0.3977D-08 -V/T = 2.0095 Range of M.O.s used for correlation: 1 204 NBasis= 204 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 204 NOA= 44 NOB= 44 NVA= 160 NVB= 160 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 2.61D-14 3.70D-09 XBig12= 9.42D+01 4.44D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.61D-14 3.70D-09 XBig12= 4.01D+01 1.77D+00. 27 vectors produced by pass 2 Test12= 2.61D-14 3.70D-09 XBig12= 2.25D+00 1.92D-01. 27 vectors produced by pass 3 Test12= 2.61D-14 3.70D-09 XBig12= 6.36D-02 3.85D-02. 27 vectors produced by pass 4 Test12= 2.61D-14 3.70D-09 XBig12= 5.28D-04 3.26D-03. 27 vectors produced by pass 5 Test12= 2.61D-14 3.70D-09 XBig12= 4.00D-06 3.50D-04. 19 vectors produced by pass 6 Test12= 2.61D-14 3.70D-09 XBig12= 1.12D-08 1.11D-05. 10 vectors produced by pass 7 Test12= 2.61D-14 3.70D-09 XBig12= 2.38D-11 4.94D-07. 3 vectors produced by pass 8 Test12= 2.61D-14 3.70D-09 XBig12= 6.57D-14 2.75D-08. Inverted reduced A of dimension 194 with in-core refinement. Isotropic polarizability for W= 0.000000 103.57 Bohr**3. 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 (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) Virtual (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AG) (BU) (AU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -14.41507 -14.41452 -14.33900 -14.33900 -10.28172 Alpha occ. eigenvalues -- -10.28172 -10.22919 -10.22919 -10.20995 -10.20995 Alpha occ. eigenvalues -- -10.20995 -10.20995 -1.07115 -0.91317 -0.90565 Alpha occ. eigenvalues -- -0.86960 -0.82546 -0.72234 -0.72081 -0.70187 Alpha occ. eigenvalues -- -0.64656 -0.63743 -0.57098 -0.49792 -0.48531 Alpha occ. eigenvalues -- -0.47675 -0.45471 -0.45066 -0.42477 -0.42403 Alpha occ. eigenvalues -- -0.42032 -0.41646 -0.40402 -0.39618 -0.39176 Alpha occ. eigenvalues -- -0.38641 -0.36305 -0.36232 -0.35755 -0.33599 Alpha occ. eigenvalues -- -0.33010 -0.32863 -0.32592 -0.26020 Alpha virt. eigenvalues -- -0.06654 0.01388 0.02890 0.03076 0.03276 Alpha virt. eigenvalues -- 0.07650 0.08245 0.11735 0.12322 0.12806 Alpha virt. eigenvalues -- 0.13046 0.13929 0.15818 0.16279 0.16747 Alpha virt. eigenvalues -- 0.17898 0.17977 0.18441 0.18573 0.18595 Alpha virt. eigenvalues -- 0.21018 0.22575 0.22815 0.23216 0.30311 Alpha virt. eigenvalues -- 0.32783 0.35311 0.45697 0.47780 0.48520 Alpha virt. eigenvalues -- 0.50486 0.50849 0.51589 0.53412 0.53494 Alpha virt. eigenvalues -- 0.56630 0.56731 0.57807 0.59562 0.59797 Alpha virt. eigenvalues -- 0.62298 0.62675 0.62948 0.63706 0.66268 Alpha virt. eigenvalues -- 0.66593 0.66628 0.69899 0.69964 0.73606 Alpha virt. eigenvalues -- 0.74827 0.75326 0.75773 0.78134 0.80721 Alpha virt. eigenvalues -- 0.81942 0.84970 0.86186 0.87236 0.87357 Alpha virt. eigenvalues -- 0.87926 0.88272 0.88306 0.89868 0.90967 Alpha virt. eigenvalues -- 0.92208 0.92676 0.93760 0.94060 0.94448 Alpha virt. eigenvalues -- 0.95822 0.96653 0.97153 0.98216 0.98415 Alpha virt. eigenvalues -- 0.99454 1.03192 1.04764 1.19919 1.24605 Alpha virt. eigenvalues -- 1.28062 1.30020 1.31599 1.38869 1.43202 Alpha virt. eigenvalues -- 1.44586 1.47997 1.53848 1.53990 1.55033 Alpha virt. eigenvalues -- 1.56701 1.57912 1.58124 1.59433 1.61857 Alpha virt. eigenvalues -- 1.65546 1.65762 1.68891 1.70385 1.76244 Alpha virt. eigenvalues -- 1.78020 1.81881 1.83266 1.83705 1.84123 Alpha virt. eigenvalues -- 1.89022 1.90105 1.94126 1.96331 1.96988 Alpha virt. eigenvalues -- 1.98096 1.99143 2.00202 2.00351 2.00822 Alpha virt. eigenvalues -- 2.05393 2.08188 2.09301 2.10047 2.10626 Alpha virt. eigenvalues -- 2.15003 2.18561 2.22098 2.23346 2.23786 Alpha virt. eigenvalues -- 2.23882 2.32033 2.32254 2.32968 2.35583 Alpha virt. eigenvalues -- 2.40855 2.44614 2.48984 2.51944 2.59015 Alpha virt. eigenvalues -- 2.60138 2.64877 2.65518 2.68613 2.77299 Alpha virt. eigenvalues -- 2.78311 2.84748 2.86673 2.90030 2.94699 Alpha virt. eigenvalues -- 3.05153 3.26326 3.26500 3.71863 4.00633 Alpha virt. eigenvalues -- 4.05721 4.13126 4.15717 4.18645 4.26812 Alpha virt. eigenvalues -- 4.29041 4.36157 4.40058 4.82534 4.82975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.046138 0.173202 -0.069010 0.014805 -0.000643 0.000041 2 N 0.173202 6.949396 0.255484 -0.069010 -0.000598 -0.007615 3 N -0.069010 0.255484 6.949396 0.173202 -0.035151 0.002160 4 C 0.014805 -0.069010 0.173202 5.046138 0.233672 -0.079094 5 C -0.000643 -0.000598 -0.035151 0.233672 4.716229 0.842300 6 N 0.000041 -0.007615 0.002160 -0.079094 0.842300 6.713917 7 C -0.000617 0.001134 -0.058431 0.372103 -0.055531 -0.002260 8 H -0.000123 0.001584 -0.001527 -0.027049 -0.003857 0.000083 9 H -0.000046 0.000096 0.001355 -0.029348 0.005449 -0.000026 10 H 0.000005 -0.000056 0.004096 -0.025093 -0.002678 -0.000154 11 C -0.000617 0.001134 -0.058431 0.372103 -0.055531 -0.002260 12 H -0.000123 0.001584 -0.001527 -0.027049 -0.003857 0.000083 13 H 0.000005 -0.000056 0.004096 -0.025093 -0.002678 -0.000154 14 H -0.000046 0.000096 0.001355 -0.029348 0.005449 -0.000026 15 C 0.372103 -0.058431 0.001134 -0.000617 0.000028 0.000001 16 H -0.025093 0.004096 -0.000056 0.000005 0.000000 0.000000 17 H -0.029348 0.001355 0.000096 -0.000046 0.000041 -0.000007 18 H -0.027049 -0.001527 0.001584 -0.000123 0.000013 0.000000 19 C 0.233672 -0.035151 -0.000598 -0.000643 -0.000165 -0.000004 20 N -0.079094 0.002160 -0.007615 0.000041 -0.000004 0.000000 21 C 0.372103 -0.058431 0.001134 -0.000617 0.000028 0.000001 22 H -0.025093 0.004096 -0.000056 0.000005 0.000000 0.000000 23 H -0.027049 -0.001527 0.001584 -0.000123 0.000013 0.000000 24 H -0.029348 0.001355 0.000096 -0.000046 0.000041 -0.000007 7 8 9 10 11 12 1 C -0.000617 -0.000123 -0.000046 0.000005 -0.000617 -0.000123 2 N 0.001134 0.001584 0.000096 -0.000056 0.001134 0.001584 3 N -0.058431 -0.001527 0.001355 0.004096 -0.058431 -0.001527 4 C 0.372103 -0.027049 -0.029348 -0.025093 0.372103 -0.027049 5 C -0.055531 -0.003857 0.005449 -0.002678 -0.055531 -0.003857 6 N -0.002260 0.000083 -0.000026 -0.000154 -0.002260 0.000083 7 C 5.140685 0.368233 0.365259 0.366672 -0.053914 0.004928 8 H 0.368233 0.534542 -0.024950 -0.025184 0.004928 -0.000168 9 H 0.365259 -0.024950 0.527468 -0.024239 -0.004753 -0.000013 10 H 0.366672 -0.025184 -0.024239 0.534357 -0.003846 -0.000026 11 C -0.053914 0.004928 -0.004753 -0.003846 5.140685 0.368233 12 H 0.004928 -0.000168 -0.000013 -0.000026 0.368233 0.534542 13 H -0.003846 -0.000026 0.000041 0.003208 0.366672 -0.025184 14 H -0.004753 -0.000013 0.003872 0.000041 0.365259 -0.024950 15 C -0.000004 0.000002 0.000000 0.000000 0.000076 0.000003 16 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000002 18 H 0.000002 0.000000 0.000000 0.000000 0.000003 0.000074 19 C 0.000028 0.000013 0.000041 0.000000 0.000028 0.000013 20 N 0.000001 0.000000 -0.000007 0.000000 0.000001 0.000000 21 C 0.000076 0.000003 0.000003 -0.000001 -0.000004 0.000002 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000003 0.000074 0.000002 0.000000 0.000002 0.000000 24 H 0.000003 0.000002 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000005 -0.000046 0.372103 -0.025093 -0.029348 -0.027049 2 N -0.000056 0.000096 -0.058431 0.004096 0.001355 -0.001527 3 N 0.004096 0.001355 0.001134 -0.000056 0.000096 0.001584 4 C -0.025093 -0.029348 -0.000617 0.000005 -0.000046 -0.000123 5 C -0.002678 0.005449 0.000028 0.000000 0.000041 0.000013 6 N -0.000154 -0.000026 0.000001 0.000000 -0.000007 0.000000 7 C -0.003846 -0.004753 -0.000004 0.000000 0.000000 0.000002 8 H -0.000026 -0.000013 0.000002 0.000000 0.000000 0.000000 9 H 0.000041 0.003872 0.000000 0.000000 0.000000 0.000000 10 H 0.003208 0.000041 0.000000 0.000000 0.000000 0.000000 11 C 0.366672 0.365259 0.000076 -0.000001 0.000003 0.000003 12 H -0.025184 -0.024950 0.000003 0.000000 0.000002 0.000074 13 H 0.534357 -0.024239 -0.000001 0.000000 0.000000 0.000000 14 H -0.024239 0.527468 0.000003 0.000000 0.000000 0.000002 15 C -0.000001 0.000003 5.140685 0.366672 0.365259 0.368233 16 H 0.000000 0.000000 0.366672 0.534357 -0.024239 -0.025184 17 H 0.000000 0.000000 0.365259 -0.024239 0.527468 -0.024950 18 H 0.000000 0.000002 0.368233 -0.025184 -0.024950 0.534542 19 C 0.000000 0.000041 -0.055531 -0.002678 0.005449 -0.003857 20 N 0.000000 -0.000007 -0.002260 -0.000154 -0.000026 0.000083 21 C 0.000000 0.000000 -0.053914 -0.003846 -0.004753 0.004928 22 H 0.000000 0.000000 -0.003846 0.003208 0.000041 -0.000026 23 H 0.000000 0.000000 0.004928 -0.000026 -0.000013 -0.000168 24 H 0.000000 0.000000 -0.004753 0.000041 0.003872 -0.000013 19 20 21 22 23 24 1 C 0.233672 -0.079094 0.372103 -0.025093 -0.027049 -0.029348 2 N -0.035151 0.002160 -0.058431 0.004096 -0.001527 0.001355 3 N -0.000598 -0.007615 0.001134 -0.000056 0.001584 0.000096 4 C -0.000643 0.000041 -0.000617 0.000005 -0.000123 -0.000046 5 C -0.000165 -0.000004 0.000028 0.000000 0.000013 0.000041 6 N -0.000004 0.000000 0.000001 0.000000 0.000000 -0.000007 7 C 0.000028 0.000001 0.000076 -0.000001 0.000003 0.000003 8 H 0.000013 0.000000 0.000003 0.000000 0.000074 0.000002 9 H 0.000041 -0.000007 0.000003 0.000000 0.000002 0.000000 10 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 11 C 0.000028 0.000001 -0.000004 0.000000 0.000002 0.000000 12 H 0.000013 0.000000 0.000002 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000041 -0.000007 0.000000 0.000000 0.000000 0.000000 15 C -0.055531 -0.002260 -0.053914 -0.003846 0.004928 -0.004753 16 H -0.002678 -0.000154 -0.003846 0.003208 -0.000026 0.000041 17 H 0.005449 -0.000026 -0.004753 0.000041 -0.000013 0.003872 18 H -0.003857 0.000083 0.004928 -0.000026 -0.000168 -0.000013 19 C 4.716229 0.842300 -0.055531 -0.002678 -0.003857 0.005449 20 N 0.842300 6.713917 -0.002260 -0.000154 0.000083 -0.000026 21 C -0.055531 -0.002260 5.140685 0.366672 0.368233 0.365259 22 H -0.002678 -0.000154 0.366672 0.534357 -0.025184 -0.024239 23 H -0.003857 0.000083 0.368233 -0.025184 0.534542 -0.024950 24 H 0.005449 -0.000026 0.365259 -0.024239 -0.024950 0.527468 Mulliken atomic charges: 1 1 C 0.101225 2 N -0.164370 3 N -0.164370 4 C 0.101225 5 C 0.357425 6 N -0.466981 7 C -0.439772 8 H 0.173432 9 H 0.179794 10 H 0.172896 11 C -0.439772 12 H 0.173432 13 H 0.172896 14 H 0.179794 15 C -0.439772 16 H 0.172896 17 H 0.179794 18 H 0.173432 19 C 0.357425 20 N -0.466981 21 C -0.439772 22 H 0.172896 23 H 0.173432 24 H 0.179794 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101225 2 N -0.164370 3 N -0.164370 4 C 0.101225 5 C 0.357425 6 N -0.466981 7 C 0.086351 11 C 0.086351 15 C 0.086351 19 C 0.357425 20 N -0.466981 21 C 0.086351 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.323582 2 N -0.124486 3 N -0.124486 4 C 0.323582 5 C -0.035506 6 N -0.256949 7 C 0.015822 8 H 0.005482 9 H 0.020004 10 H 0.005371 11 C 0.015822 12 H 0.005482 13 H 0.005371 14 H 0.020004 15 C 0.015822 16 H 0.005371 17 H 0.020004 18 H 0.005482 19 C -0.035506 20 N -0.256949 21 C 0.015822 22 H 0.005371 23 H 0.005482 24 H 0.020004 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.323582 2 N -0.124486 3 N -0.124486 4 C 0.323582 5 C -0.035506 6 N -0.256949 7 C 0.046679 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.046679 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.046679 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.035506 20 N -0.256949 21 C 0.046679 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2333.7553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.5685 YY= -60.4387 ZZ= -66.5009 XY= -12.9397 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7325 YY= 14.3974 ZZ= 8.3351 XY= -12.9397 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2044.7092 YYYY= -1074.6528 ZZZZ= -392.7662 XXXY= 217.3756 XXXZ= 0.0000 YYYX= 268.5259 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -425.6181 XXZZ= -328.8092 YYZZ= -248.5252 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 94.2875 N-N= 6.677828618092D+02 E-N=-2.567273287006D+03 KE= 5.260023157333D+02 Symmetry AG KE= 2.195094140196D+02 Symmetry BG KE= 4.404279163251D+01 Symmetry AU KE= 4.737062698973D+01 Symmetry BU KE= 2.150794830915D+02 Exact polarizability: 117.716 -4.261 111.554 0.000 0.000 81.441 Approx polarizability: 172.808 19.578 164.633 0.000 0.000 111.868 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0445 -2.9164 -0.0006 -0.0004 0.0005 9.7186 Low frequencies --- 22.2637 85.7529 90.9405 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU BG BU Frequencies -- 22.2637 85.7504 90.9405 Red. masses -- 4.3074 4.4172 6.5703 Frc consts -- 0.0013 0.0191 0.0320 IR Inten -- 7.0975 0.0000 6.9541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.09 0.03 -0.07 0.00 2 7 0.00 0.00 -0.02 0.00 0.00 0.25 -0.04 -0.16 0.00 3 7 0.00 0.00 -0.02 0.00 0.00 -0.25 -0.04 -0.16 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 -0.09 0.03 -0.07 0.00 5 6 0.00 0.00 0.11 0.00 0.00 -0.05 -0.09 0.09 0.00 6 7 0.00 0.00 0.23 0.00 0.00 -0.07 -0.22 0.29 0.00 7 6 -0.05 -0.13 -0.13 -0.15 0.10 -0.02 0.14 -0.07 0.00 8 1 -0.10 -0.22 -0.06 -0.22 0.18 -0.07 0.05 -0.07 0.00 9 1 -0.05 -0.14 -0.23 -0.16 0.13 -0.05 0.22 -0.18 0.00 10 1 -0.05 -0.12 -0.15 -0.17 0.08 0.12 0.22 0.04 0.00 11 6 0.05 0.13 -0.13 0.15 -0.10 -0.02 0.14 -0.07 0.00 12 1 0.10 0.22 -0.06 0.22 -0.18 -0.07 0.05 -0.07 0.00 13 1 0.05 0.12 -0.15 0.17 -0.08 0.12 0.22 0.04 0.00 14 1 0.05 0.14 -0.23 0.16 -0.13 -0.05 0.22 -0.18 0.00 15 6 -0.05 -0.13 -0.13 0.15 -0.10 0.02 0.14 -0.07 0.00 16 1 -0.05 -0.12 -0.15 0.17 -0.08 -0.12 0.22 0.04 0.00 17 1 -0.05 -0.14 -0.23 0.16 -0.13 0.05 0.22 -0.18 0.00 18 1 -0.10 -0.22 -0.06 0.22 -0.18 0.07 0.05 -0.07 0.00 19 6 0.00 0.00 0.11 0.00 0.00 0.05 -0.09 0.09 0.00 20 7 0.00 0.00 0.23 0.00 0.00 0.07 -0.22 0.29 0.00 21 6 0.05 0.13 -0.13 -0.15 0.10 0.02 0.14 -0.07 0.00 22 1 0.05 0.12 -0.15 -0.17 0.08 -0.12 0.22 0.04 0.00 23 1 0.10 0.22 -0.06 -0.22 0.18 0.07 0.05 -0.07 0.00 24 1 0.05 0.14 -0.23 -0.16 0.13 0.05 0.22 -0.18 0.00 4 5 6 AU AG AU Frequencies -- 92.0446 131.6584 187.6767 Red. masses -- 3.4676 8.9390 3.0627 Frc consts -- 0.0173 0.0913 0.0636 IR Inten -- 0.2390 0.0000 5.4245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.09 -0.07 0.00 0.00 0.00 -0.07 2 7 0.00 0.00 0.17 -0.05 0.00 0.00 0.00 0.00 -0.03 3 7 0.00 0.00 0.17 0.05 0.00 0.00 0.00 0.00 -0.03 4 6 0.00 0.00 0.05 0.09 0.07 0.00 0.00 0.00 -0.07 5 6 0.00 0.00 -0.02 0.15 0.00 0.00 0.00 0.00 -0.07 6 7 0.00 0.00 -0.11 0.37 -0.32 0.00 0.00 0.00 0.19 7 6 0.13 -0.12 -0.04 0.14 0.07 0.00 0.12 0.07 -0.02 8 1 0.24 -0.20 0.02 0.12 0.07 0.00 0.33 0.13 -0.06 9 1 0.12 -0.10 0.01 0.17 0.02 0.02 0.07 0.14 0.17 10 1 0.12 -0.13 -0.20 0.17 0.11 0.00 0.08 0.00 -0.13 11 6 -0.13 0.12 -0.04 0.14 0.07 0.00 -0.12 -0.07 -0.02 12 1 -0.24 0.20 0.02 0.12 0.07 0.00 -0.33 -0.13 -0.06 13 1 -0.12 0.13 -0.20 0.17 0.11 0.00 -0.08 0.00 -0.13 14 1 -0.12 0.10 0.01 0.17 0.02 -0.02 -0.07 -0.14 0.17 15 6 0.13 -0.12 -0.04 -0.14 -0.07 0.00 0.12 0.07 -0.02 16 1 0.12 -0.13 -0.20 -0.17 -0.11 0.00 0.08 0.00 -0.13 17 1 0.12 -0.10 0.01 -0.17 -0.02 -0.02 0.07 0.14 0.17 18 1 0.24 -0.20 0.02 -0.12 -0.07 0.00 0.33 0.13 -0.06 19 6 0.00 0.00 -0.02 -0.15 0.00 0.00 0.00 0.00 -0.07 20 7 0.00 0.00 -0.11 -0.37 0.32 0.00 0.00 0.00 0.19 21 6 -0.13 0.12 -0.04 -0.14 -0.07 0.00 -0.12 -0.07 -0.02 22 1 -0.12 0.13 -0.20 -0.17 -0.11 0.00 -0.08 0.00 -0.13 23 1 -0.24 0.20 0.02 -0.12 -0.07 0.00 -0.33 -0.13 -0.06 24 1 -0.12 0.10 0.01 -0.17 -0.02 0.02 -0.07 -0.14 0.17 7 8 9 BG BU BG Frequencies -- 188.8944 210.0987 216.2415 Red. masses -- 3.6313 2.2859 1.0682 Frc consts -- 0.0763 0.0595 0.0294 IR Inten -- 0.0000 5.0786 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.05 -0.03 0.00 0.00 0.00 0.02 2 7 0.00 0.00 0.06 0.09 0.06 0.00 0.00 0.00 0.00 3 7 0.00 0.00 -0.06 0.09 0.06 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.10 0.05 -0.03 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 -0.09 0.07 -0.06 0.00 0.00 0.00 -0.02 6 7 0.00 0.00 0.21 -0.05 0.12 0.00 0.00 0.00 0.02 7 6 0.10 0.10 -0.03 -0.06 -0.04 -0.01 0.02 0.02 -0.01 8 1 0.28 0.19 -0.08 0.15 -0.06 0.00 -0.25 0.03 -0.02 9 1 0.06 0.17 0.16 -0.21 0.17 0.03 0.17 -0.20 -0.11 10 1 0.06 0.04 -0.10 -0.22 -0.26 -0.08 0.17 0.23 0.13 11 6 -0.10 -0.10 -0.03 -0.06 -0.04 0.01 -0.02 -0.02 -0.01 12 1 -0.28 -0.19 -0.08 0.15 -0.06 0.00 0.25 -0.03 -0.02 13 1 -0.06 -0.04 -0.10 -0.22 -0.26 0.08 -0.17 -0.23 0.13 14 1 -0.06 -0.17 0.16 -0.21 0.17 -0.03 -0.17 0.20 -0.11 15 6 -0.10 -0.10 0.03 -0.06 -0.04 -0.01 -0.02 -0.02 0.01 16 1 -0.06 -0.04 0.10 -0.22 -0.26 -0.08 -0.17 -0.23 -0.13 17 1 -0.06 -0.17 -0.16 -0.21 0.17 0.03 -0.17 0.20 0.11 18 1 -0.28 -0.19 0.08 0.15 -0.06 0.00 0.25 -0.03 0.02 19 6 0.00 0.00 0.09 0.07 -0.06 0.00 0.00 0.00 0.02 20 7 0.00 0.00 -0.21 -0.05 0.12 0.00 0.00 0.00 -0.02 21 6 0.10 0.10 0.03 -0.06 -0.04 0.01 0.02 0.02 0.01 22 1 0.06 0.04 0.10 -0.22 -0.26 0.08 0.17 0.23 -0.13 23 1 0.28 0.19 0.08 0.15 -0.06 0.00 -0.25 0.03 0.02 24 1 0.06 0.17 -0.16 -0.21 0.17 -0.03 0.17 -0.20 0.11 10 11 12 AU AG AG Frequencies -- 219.7139 248.0871 265.1950 Red. masses -- 1.1032 1.0619 2.7860 Frc consts -- 0.0314 0.0385 0.1154 IR Inten -- 0.1936 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.00 0.00 0.03 -0.05 0.00 2 7 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 3 7 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.01 0.02 0.00 0.00 -0.03 0.05 0.00 5 6 0.00 0.00 0.01 0.03 -0.01 0.00 -0.02 0.05 0.00 6 7 0.00 0.00 -0.02 0.01 0.02 0.00 0.02 -0.01 0.00 7 6 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.10 0.15 0.06 8 1 0.22 -0.02 0.01 0.28 -0.01 0.00 -0.12 0.26 -0.01 9 1 -0.20 0.21 0.10 -0.15 0.22 0.12 -0.14 0.20 0.09 10 1 -0.20 -0.23 -0.11 -0.15 -0.22 -0.13 -0.13 0.11 0.18 11 6 0.04 0.01 0.00 0.00 0.00 0.00 -0.10 0.15 -0.06 12 1 -0.22 0.02 0.01 0.28 -0.01 0.00 -0.12 0.26 0.01 13 1 0.20 0.23 -0.11 -0.15 -0.22 0.13 -0.13 0.11 -0.18 14 1 0.20 -0.21 0.10 -0.15 0.22 -0.12 -0.14 0.20 -0.09 15 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.10 -0.15 -0.06 16 1 -0.20 -0.23 -0.11 0.15 0.22 0.13 0.13 -0.11 -0.18 17 1 -0.20 0.21 0.10 0.15 -0.22 -0.12 0.14 -0.20 -0.09 18 1 0.22 -0.02 0.01 -0.28 0.01 0.00 0.12 -0.26 0.01 19 6 0.00 0.00 0.01 -0.03 0.01 0.00 0.02 -0.05 0.00 20 7 0.00 0.00 -0.02 -0.01 -0.02 0.00 -0.02 0.01 0.00 21 6 0.04 0.01 0.00 0.00 0.00 0.00 0.10 -0.15 0.06 22 1 0.20 0.23 -0.11 0.15 0.22 -0.13 0.13 -0.11 0.18 23 1 -0.22 0.02 0.01 -0.28 0.01 0.00 0.12 -0.26 -0.01 24 1 0.20 -0.21 0.10 0.15 -0.22 0.12 0.14 -0.20 0.09 13 14 15 BU AG BU Frequencies -- 273.5905 346.7479 349.2790 Red. masses -- 1.3670 3.5063 2.4492 Frc consts -- 0.0603 0.2484 0.1760 IR Inten -- 3.1986 0.0000 0.4005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.12 -0.02 0.00 0.03 -0.08 0.00 2 7 -0.05 -0.04 0.00 -0.07 0.00 0.00 0.02 -0.07 0.00 3 7 -0.05 -0.04 0.00 0.07 0.00 0.00 0.02 -0.07 0.00 4 6 -0.02 0.01 0.00 0.12 0.02 0.00 0.03 -0.08 0.00 5 6 -0.05 0.04 0.00 0.20 -0.04 0.00 0.02 -0.09 0.00 6 7 0.01 -0.04 0.00 0.10 0.12 0.00 -0.04 0.01 0.00 7 6 0.05 0.02 0.00 -0.09 -0.03 -0.04 -0.01 0.08 0.12 8 1 0.34 0.02 0.00 -0.28 -0.09 0.00 -0.02 0.27 -0.01 9 1 -0.07 0.19 0.18 -0.10 -0.02 -0.27 -0.03 0.11 0.23 10 1 -0.07 -0.15 -0.16 -0.10 -0.05 0.11 -0.02 0.08 0.27 11 6 0.05 0.02 0.00 -0.09 -0.03 0.04 -0.01 0.08 -0.12 12 1 0.34 0.02 0.00 -0.28 -0.09 0.00 -0.02 0.27 0.01 13 1 -0.07 -0.15 0.16 -0.10 -0.05 -0.11 -0.02 0.08 -0.27 14 1 -0.07 0.19 -0.18 -0.10 -0.02 0.27 -0.03 0.11 -0.23 15 6 0.05 0.02 0.00 0.09 0.03 0.04 -0.01 0.08 0.12 16 1 -0.07 -0.15 -0.16 0.10 0.05 -0.11 -0.02 0.08 0.27 17 1 -0.07 0.19 0.18 0.10 0.02 0.27 -0.03 0.11 0.23 18 1 0.34 0.02 0.00 0.28 0.09 0.00 -0.02 0.27 -0.01 19 6 -0.05 0.04 0.00 -0.20 0.04 0.00 0.02 -0.09 0.00 20 7 0.01 -0.04 0.00 -0.10 -0.12 0.00 -0.04 0.01 0.00 21 6 0.05 0.02 0.00 0.09 0.03 -0.04 -0.01 0.08 -0.12 22 1 -0.07 -0.15 0.16 0.10 0.05 0.11 -0.02 0.08 -0.27 23 1 0.34 0.02 0.00 0.28 0.09 0.00 -0.02 0.27 0.01 24 1 -0.07 0.19 -0.18 0.10 0.02 -0.27 -0.03 0.11 -0.23 16 17 18 AG BG BU Frequencies -- 394.9711 404.3519 460.0705 Red. masses -- 4.0422 4.7494 4.5347 Frc consts -- 0.3715 0.4575 0.5655 IR Inten -- 0.0000 0.0000 3.6999 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 0.00 0.00 0.00 -0.08 -0.09 0.01 0.00 2 7 0.02 0.00 0.00 0.00 0.00 0.29 0.04 0.22 0.00 3 7 -0.02 0.00 0.00 0.00 0.00 -0.29 0.04 0.22 0.00 4 6 -0.06 0.12 0.00 0.00 0.00 0.08 -0.09 0.01 0.00 5 6 -0.12 0.25 0.00 0.00 0.00 0.16 -0.04 -0.20 0.00 6 7 0.08 -0.04 0.00 0.00 0.00 -0.05 -0.15 -0.06 0.00 7 6 -0.05 -0.02 -0.12 0.11 -0.06 0.05 0.09 0.00 0.00 8 1 -0.04 -0.20 0.01 0.17 -0.13 0.10 0.17 0.00 0.00 9 1 -0.08 0.01 -0.25 0.18 -0.17 0.11 0.18 -0.13 0.15 10 1 -0.09 -0.07 -0.25 0.18 0.02 -0.11 0.18 0.13 -0.15 11 6 -0.05 -0.02 0.12 -0.11 0.06 0.05 0.09 0.00 0.00 12 1 -0.04 -0.20 -0.01 -0.17 0.13 0.10 0.17 0.00 0.00 13 1 -0.09 -0.07 0.25 -0.18 -0.02 -0.11 0.18 0.13 0.15 14 1 -0.08 0.01 0.25 -0.18 0.17 0.11 0.18 -0.13 -0.15 15 6 0.05 0.02 0.12 -0.11 0.06 -0.05 0.09 0.00 0.00 16 1 0.09 0.07 0.25 -0.18 -0.02 0.11 0.18 0.13 -0.15 17 1 0.08 -0.01 0.25 -0.18 0.17 -0.11 0.18 -0.13 0.15 18 1 0.04 0.20 -0.01 -0.17 0.13 -0.10 0.17 0.00 0.00 19 6 0.12 -0.25 0.00 0.00 0.00 -0.16 -0.04 -0.20 0.00 20 7 -0.08 0.04 0.00 0.00 0.00 0.05 -0.15 -0.06 0.00 21 6 0.05 0.02 -0.12 0.11 -0.06 -0.05 0.09 0.00 0.00 22 1 0.09 0.07 -0.25 0.18 0.02 0.11 0.18 0.13 0.15 23 1 0.04 0.20 0.01 0.17 -0.13 -0.10 0.17 0.00 0.00 24 1 0.08 -0.01 -0.25 0.18 -0.17 -0.11 0.18 -0.13 -0.15 19 20 21 AU BG AU Frequencies -- 489.5374 581.8372 599.3019 Red. masses -- 5.6307 5.7761 5.0802 Frc consts -- 0.7950 1.1521 1.0750 IR Inten -- 8.3124 0.0000 4.4096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 -0.10 2 7 0.00 0.00 0.29 0.00 0.00 -0.09 0.00 0.00 0.16 3 7 0.00 0.00 0.29 0.00 0.00 0.09 0.00 0.00 0.16 4 6 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 -0.10 5 6 0.00 0.00 -0.28 0.00 0.00 0.37 0.00 0.00 0.29 6 7 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 -0.07 7 6 -0.08 0.04 -0.05 0.02 0.11 -0.11 0.00 0.12 -0.13 8 1 -0.19 0.09 -0.08 0.07 0.24 -0.20 0.02 0.27 -0.23 9 1 -0.15 0.13 -0.15 0.03 0.10 0.06 0.00 0.13 0.00 10 1 -0.14 -0.04 0.13 0.04 0.14 -0.06 0.01 0.13 -0.01 11 6 0.08 -0.04 -0.05 -0.02 -0.11 -0.11 0.00 -0.12 -0.13 12 1 0.19 -0.09 -0.08 -0.07 -0.24 -0.20 -0.02 -0.27 -0.23 13 1 0.14 0.04 0.13 -0.04 -0.14 -0.06 -0.01 -0.13 -0.01 14 1 0.15 -0.13 -0.15 -0.03 -0.10 0.06 0.00 -0.13 0.00 15 6 -0.08 0.04 -0.05 -0.02 -0.11 0.11 0.00 0.12 -0.13 16 1 -0.14 -0.04 0.13 -0.04 -0.14 0.06 0.01 0.13 -0.01 17 1 -0.15 0.13 -0.15 -0.03 -0.10 -0.06 0.00 0.13 0.00 18 1 -0.19 0.09 -0.08 -0.07 -0.24 0.20 0.02 0.27 -0.23 19 6 0.00 0.00 -0.28 0.00 0.00 -0.37 0.00 0.00 0.29 20 7 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 -0.07 21 6 0.08 -0.04 -0.05 0.02 0.11 0.11 0.00 -0.12 -0.13 22 1 0.14 0.04 0.13 0.04 0.14 0.06 -0.01 -0.13 -0.01 23 1 0.19 -0.09 -0.08 0.07 0.24 0.20 -0.02 -0.27 -0.23 24 1 0.15 -0.13 -0.15 0.03 0.10 -0.06 0.00 -0.13 0.00 22 23 24 BU AG BU Frequencies -- 601.6282 625.5188 709.3101 Red. masses -- 9.7321 4.2455 4.5057 Frc consts -- 2.0755 0.9787 1.3356 IR Inten -- 6.4081 0.0000 5.3943 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 0.00 0.08 -0.12 0.00 -0.07 -0.03 0.00 2 7 0.34 0.09 0.00 0.00 -0.01 0.00 -0.11 0.13 0.00 3 7 0.34 0.09 0.00 0.00 0.01 0.00 -0.11 0.13 0.00 4 6 0.07 -0.07 0.00 -0.08 0.12 0.00 -0.07 -0.03 0.00 5 6 -0.33 0.28 0.00 0.06 -0.20 0.00 0.06 0.09 0.00 6 7 -0.07 -0.15 0.00 -0.08 -0.01 0.00 0.11 0.07 0.00 7 6 -0.01 -0.06 0.09 0.00 0.11 -0.16 -0.01 -0.12 0.17 8 1 -0.06 0.00 0.05 0.06 0.01 -0.09 0.05 -0.10 0.15 9 1 -0.06 0.01 0.04 0.06 0.04 -0.14 0.04 -0.19 0.29 10 1 -0.05 -0.11 0.20 0.05 0.18 -0.33 0.04 -0.05 0.11 11 6 -0.01 -0.06 -0.09 0.00 0.11 0.16 -0.01 -0.12 -0.17 12 1 -0.06 0.00 -0.05 0.06 0.01 0.09 0.05 -0.10 -0.15 13 1 -0.05 -0.11 -0.20 0.05 0.18 0.33 0.04 -0.05 -0.11 14 1 -0.06 0.01 -0.04 0.06 0.04 0.14 0.04 -0.19 -0.29 15 6 -0.01 -0.06 0.09 0.00 -0.11 0.16 -0.01 -0.12 0.17 16 1 -0.05 -0.11 0.20 -0.05 -0.18 0.33 0.04 -0.05 0.11 17 1 -0.06 0.01 0.04 -0.06 -0.04 0.14 0.04 -0.19 0.29 18 1 -0.06 0.00 0.05 -0.06 -0.01 0.09 0.05 -0.10 0.15 19 6 -0.33 0.28 0.00 -0.06 0.20 0.00 0.06 0.09 0.00 20 7 -0.07 -0.15 0.00 0.08 0.01 0.00 0.11 0.07 0.00 21 6 -0.01 -0.06 -0.09 0.00 -0.11 -0.16 -0.01 -0.12 -0.17 22 1 -0.05 -0.11 -0.20 -0.05 -0.18 -0.33 0.04 -0.05 -0.11 23 1 -0.06 0.00 -0.05 -0.06 -0.01 -0.09 0.05 -0.10 -0.15 24 1 -0.06 0.01 -0.04 -0.06 -0.04 -0.14 0.04 -0.19 -0.29 25 26 27 AG BU AG Frequencies -- 763.0947 864.2336 905.9768 Red. masses -- 3.4732 2.5749 4.1208 Frc consts -- 1.1916 1.1331 1.9928 IR Inten -- 0.0000 8.3137 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.01 0.00 0.16 0.00 0.00 -0.05 0.18 0.00 2 7 0.12 -0.01 0.00 -0.13 0.09 0.00 0.25 -0.02 0.00 3 7 -0.12 0.01 0.00 -0.13 0.09 0.00 -0.25 0.02 0.00 4 6 -0.21 0.01 0.00 0.16 0.00 0.00 0.05 -0.18 0.00 5 6 0.13 0.02 0.00 -0.04 -0.02 0.00 0.02 0.03 0.00 6 7 0.11 0.10 0.00 -0.04 -0.04 0.00 0.04 0.02 0.00 7 6 -0.04 -0.03 0.04 0.06 -0.01 0.01 0.03 0.02 -0.12 8 1 0.12 -0.04 0.05 -0.12 -0.03 0.03 -0.05 0.23 -0.26 9 1 0.08 -0.20 0.28 -0.07 0.17 -0.24 -0.04 0.12 -0.05 10 1 0.08 0.13 -0.18 -0.08 -0.20 0.26 -0.04 -0.07 0.18 11 6 -0.04 -0.03 -0.04 0.06 -0.01 -0.01 0.03 0.02 0.12 12 1 0.12 -0.04 -0.05 -0.12 -0.03 -0.03 -0.05 0.23 0.26 13 1 0.08 0.13 0.18 -0.08 -0.20 -0.26 -0.04 -0.07 -0.18 14 1 0.08 -0.20 -0.28 -0.07 0.17 0.24 -0.04 0.12 0.05 15 6 0.04 0.03 -0.04 0.06 -0.01 0.01 -0.03 -0.02 0.12 16 1 -0.08 -0.13 0.18 -0.08 -0.20 0.26 0.04 0.07 -0.18 17 1 -0.08 0.20 -0.28 -0.07 0.17 -0.24 0.04 -0.12 0.05 18 1 -0.12 0.04 -0.05 -0.12 -0.03 0.03 0.05 -0.23 0.26 19 6 -0.13 -0.02 0.00 -0.04 -0.02 0.00 -0.02 -0.03 0.00 20 7 -0.11 -0.10 0.00 -0.04 -0.04 0.00 -0.04 -0.02 0.00 21 6 0.04 0.03 0.04 0.06 -0.01 -0.01 -0.03 -0.02 -0.12 22 1 -0.08 -0.13 -0.18 -0.08 -0.20 -0.26 0.04 0.07 0.18 23 1 -0.12 0.04 0.05 -0.12 -0.03 -0.03 0.05 -0.23 -0.26 24 1 -0.08 0.20 0.28 -0.07 0.17 0.24 0.04 -0.12 -0.05 28 29 30 BG AU BU Frequencies -- 962.1994 963.3231 985.9032 Red. masses -- 1.5503 1.5052 2.2238 Frc consts -- 0.8457 0.8230 1.2735 IR Inten -- 0.0000 1.2004 0.3354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.16 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.08 0.00 0.16 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 7 6 0.00 -0.09 0.02 0.00 0.09 -0.01 0.00 0.02 0.10 8 1 0.00 0.22 -0.20 0.00 -0.23 0.20 -0.02 -0.28 0.31 9 1 -0.03 -0.04 0.26 0.03 0.03 -0.25 0.01 0.00 -0.17 10 1 0.02 -0.05 0.27 -0.02 0.06 -0.28 -0.03 -0.03 -0.12 11 6 0.00 0.09 0.02 0.00 -0.09 -0.01 0.00 0.02 -0.10 12 1 0.00 -0.22 -0.20 0.00 0.23 0.20 -0.02 -0.28 -0.31 13 1 -0.02 0.05 0.27 0.02 -0.06 -0.28 -0.03 -0.03 0.12 14 1 0.03 0.04 0.26 -0.03 -0.03 -0.25 0.01 0.00 0.17 15 6 0.00 0.09 -0.02 0.00 0.09 -0.01 0.00 0.02 0.10 16 1 -0.02 0.05 -0.27 -0.02 0.06 -0.28 -0.03 -0.03 -0.12 17 1 0.03 0.04 -0.26 0.03 0.03 -0.25 0.01 0.00 -0.17 18 1 0.00 -0.22 0.20 0.00 -0.23 0.20 -0.02 -0.28 0.31 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 21 6 0.00 -0.09 -0.02 0.00 -0.09 -0.01 0.00 0.02 -0.10 22 1 0.02 -0.05 -0.27 0.02 -0.06 -0.28 -0.03 -0.03 0.12 23 1 0.00 0.22 0.20 0.00 0.23 0.20 -0.02 -0.28 -0.31 24 1 -0.03 -0.04 -0.26 -0.03 -0.03 -0.25 0.01 0.00 0.17 31 32 33 AG BG AU Frequencies -- 1002.1829 1037.3659 1044.9711 Red. masses -- 2.2426 1.2900 1.2986 Frc consts -- 1.3271 0.8179 0.8355 IR Inten -- 0.0000 0.0000 0.0100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 7 0.15 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.02 3 7 -0.15 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 4 6 0.02 0.10 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 6 7 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 0.02 0.07 0.08 0.00 -0.01 -0.08 0.00 0.00 8 1 -0.09 -0.23 0.25 -0.15 0.01 -0.01 0.15 0.02 -0.02 9 1 -0.02 0.10 -0.25 -0.08 0.21 -0.25 0.07 -0.21 0.26 10 1 -0.07 -0.14 0.03 -0.08 -0.20 0.25 0.08 0.21 -0.23 11 6 0.04 0.02 -0.07 -0.08 0.00 -0.01 0.08 0.00 0.00 12 1 -0.09 -0.23 -0.25 0.15 -0.01 -0.01 -0.15 -0.02 -0.02 13 1 -0.07 -0.14 -0.03 0.08 0.20 0.25 -0.08 -0.21 -0.23 14 1 -0.02 0.10 0.25 0.08 -0.21 -0.25 -0.07 0.21 0.26 15 6 -0.04 -0.02 -0.07 -0.08 0.00 0.01 -0.08 0.00 0.00 16 1 0.07 0.14 -0.03 0.08 0.20 -0.25 0.08 0.21 -0.23 17 1 0.02 -0.10 0.25 0.08 -0.21 0.25 0.07 -0.21 0.26 18 1 0.09 0.23 -0.25 0.15 -0.01 0.01 0.15 0.02 -0.02 19 6 -0.01 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 20 7 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 -0.02 0.07 0.08 0.00 0.01 0.08 0.00 0.00 22 1 0.07 0.14 0.03 -0.08 -0.20 -0.25 -0.08 -0.21 -0.23 23 1 0.09 0.23 0.25 -0.15 0.01 0.01 -0.15 -0.02 -0.02 24 1 0.02 -0.10 -0.25 -0.08 0.21 0.25 -0.07 0.21 0.26 34 35 36 BG AG AU Frequencies -- 1164.0147 1198.5934 1200.8658 Red. masses -- 3.4169 2.0415 3.8454 Frc consts -- 2.7277 1.7280 3.2673 IR Inten -- 0.0000 0.0000 13.4456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.29 -0.12 0.13 0.00 0.00 0.00 0.32 2 7 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.05 3 7 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.29 0.12 -0.13 0.00 0.00 0.00 0.32 5 6 0.00 0.00 0.04 -0.01 0.02 0.00 0.00 0.00 -0.04 6 7 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 7 6 0.01 0.00 0.11 -0.06 0.07 0.02 0.01 -0.01 -0.11 8 1 -0.02 -0.26 0.29 0.12 -0.17 0.18 0.00 0.25 -0.28 9 1 0.04 -0.05 -0.14 0.10 -0.15 -0.05 -0.06 0.10 0.10 10 1 -0.05 -0.10 -0.09 0.01 0.13 -0.31 0.05 0.07 0.12 11 6 -0.01 0.00 0.11 -0.06 0.07 -0.02 -0.01 0.01 -0.11 12 1 0.02 0.26 0.29 0.12 -0.17 -0.18 0.00 -0.25 -0.28 13 1 0.05 0.10 -0.09 0.01 0.13 0.31 -0.05 -0.07 0.12 14 1 -0.04 0.05 -0.14 0.10 -0.15 0.05 0.06 -0.10 0.10 15 6 -0.01 0.00 -0.11 0.06 -0.07 -0.02 0.01 -0.01 -0.11 16 1 0.05 0.10 0.09 -0.01 -0.13 0.31 0.05 0.07 0.12 17 1 -0.04 0.05 0.14 -0.10 0.15 0.05 -0.06 0.10 0.10 18 1 0.02 0.26 -0.29 -0.12 0.17 -0.18 0.00 0.25 -0.28 19 6 0.00 0.00 -0.04 0.01 -0.02 0.00 0.00 0.00 -0.04 20 7 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 21 6 0.01 0.00 -0.11 0.06 -0.07 0.02 -0.01 0.01 -0.11 22 1 -0.05 -0.10 0.09 -0.01 -0.13 -0.31 -0.05 -0.07 0.12 23 1 -0.02 -0.26 -0.29 -0.12 0.17 0.18 0.00 -0.25 -0.28 24 1 0.04 -0.05 0.14 -0.10 0.15 -0.05 0.06 -0.10 0.10 37 38 39 BU BU AG Frequencies -- 1206.1809 1258.6297 1283.0986 Red. masses -- 2.2814 2.7346 3.0992 Frc consts -- 1.9556 2.5524 3.0062 IR Inten -- 46.1009 46.6781 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.12 0.00 0.15 0.18 0.00 0.19 0.18 0.00 2 7 -0.04 0.02 0.00 -0.02 -0.02 0.00 -0.09 0.02 0.00 3 7 -0.04 0.02 0.00 -0.02 -0.02 0.00 0.09 -0.02 0.00 4 6 0.15 -0.12 0.00 0.15 0.18 0.00 -0.19 -0.18 0.00 5 6 -0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 6 7 0.00 -0.01 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 7 6 -0.07 0.06 0.01 -0.06 -0.07 -0.02 0.07 0.06 0.01 8 1 0.15 -0.14 0.14 0.15 0.13 -0.15 -0.18 -0.09 0.11 9 1 0.10 -0.18 -0.01 -0.01 -0.12 0.30 -0.01 0.15 -0.30 10 1 0.02 0.16 -0.30 0.11 0.15 0.09 -0.10 -0.16 -0.07 11 6 -0.07 0.06 -0.01 -0.06 -0.07 0.02 0.07 0.06 -0.01 12 1 0.15 -0.14 -0.14 0.15 0.13 0.15 -0.18 -0.09 -0.11 13 1 0.02 0.16 0.30 0.11 0.15 -0.09 -0.10 -0.16 0.07 14 1 0.10 -0.18 0.01 -0.01 -0.12 -0.30 -0.01 0.15 0.30 15 6 -0.07 0.06 0.01 -0.06 -0.07 -0.02 -0.07 -0.06 -0.01 16 1 0.02 0.16 -0.30 0.11 0.15 0.09 0.10 0.16 0.07 17 1 0.10 -0.18 -0.01 -0.01 -0.12 0.30 0.01 -0.15 0.30 18 1 0.15 -0.14 0.14 0.15 0.13 -0.15 0.18 0.09 -0.11 19 6 -0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 20 7 0.00 -0.01 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 21 6 -0.07 0.06 -0.01 -0.06 -0.07 0.02 -0.07 -0.06 0.01 22 1 0.02 0.16 0.30 0.11 0.15 -0.09 0.10 0.16 -0.07 23 1 0.15 -0.14 -0.14 0.15 0.13 0.15 0.18 0.09 0.11 24 1 0.10 -0.18 0.01 -0.01 -0.12 -0.30 0.01 -0.15 -0.30 40 41 42 BG AU BU Frequencies -- 1420.1698 1421.2724 1442.1164 Red. masses -- 1.2026 1.2052 1.2042 Frc consts -- 1.4291 1.4344 1.4755 IR Inten -- 0.0000 9.7976 4.1551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 0.04 -0.05 8 1 0.00 -0.23 0.14 0.00 0.23 -0.14 0.00 -0.22 0.14 9 1 0.11 -0.12 0.24 -0.11 0.12 -0.25 0.12 -0.14 0.24 10 1 -0.11 -0.12 0.24 0.11 0.12 -0.24 -0.13 -0.13 0.24 11 6 0.00 -0.04 -0.05 0.00 0.04 0.05 0.00 0.04 0.05 12 1 0.00 0.23 0.14 0.00 -0.23 -0.14 0.00 -0.22 -0.14 13 1 0.11 0.12 0.24 -0.11 -0.12 -0.24 -0.13 -0.13 -0.24 14 1 -0.11 0.12 0.24 0.11 -0.12 -0.25 0.12 -0.14 -0.24 15 6 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 0.04 -0.05 16 1 0.11 0.12 -0.24 0.11 0.12 -0.24 -0.13 -0.13 0.24 17 1 -0.11 0.12 -0.24 -0.11 0.12 -0.25 0.12 -0.14 0.24 18 1 0.00 0.23 -0.14 0.00 0.23 -0.14 0.00 -0.22 0.14 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.04 0.05 0.00 0.04 0.05 0.00 0.04 0.05 22 1 -0.11 -0.12 -0.24 -0.11 -0.12 -0.24 -0.13 -0.13 -0.24 23 1 0.00 -0.23 -0.14 0.00 -0.23 -0.14 0.00 -0.22 -0.14 24 1 0.11 -0.12 -0.24 0.11 -0.12 -0.25 0.12 -0.14 -0.24 43 44 45 AG BG AU Frequencies -- 1443.3828 1505.8415 1506.4563 Red. masses -- 1.2116 1.0465 1.0474 Frc consts -- 1.4872 1.3981 1.4004 IR Inten -- 0.0000 0.0000 6.6052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 7 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.04 0.05 -0.01 -0.02 -0.02 0.01 0.02 0.02 8 1 0.01 0.22 -0.14 0.09 -0.17 0.10 -0.06 0.18 -0.10 9 1 -0.12 0.13 -0.23 -0.17 0.22 0.02 0.18 -0.23 -0.04 10 1 0.13 0.14 -0.23 0.19 0.26 0.15 -0.19 -0.26 -0.13 11 6 0.00 -0.04 -0.05 0.01 0.02 -0.02 -0.01 -0.02 0.02 12 1 0.01 0.22 0.14 -0.09 0.17 0.10 0.06 -0.18 -0.10 13 1 0.13 0.14 0.23 -0.19 -0.26 0.15 0.19 0.26 -0.13 14 1 -0.12 0.13 0.23 0.17 -0.22 0.02 -0.18 0.23 -0.04 15 6 0.00 0.04 -0.05 0.01 0.02 0.02 0.01 0.02 0.02 16 1 -0.13 -0.14 0.23 -0.19 -0.26 -0.15 -0.19 -0.26 -0.13 17 1 0.12 -0.13 0.23 0.17 -0.22 -0.02 0.18 -0.23 -0.04 18 1 -0.01 -0.22 0.14 -0.09 0.17 -0.10 -0.06 0.18 -0.10 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.04 0.05 -0.01 -0.02 0.02 -0.01 -0.02 0.02 22 1 -0.13 -0.14 -0.23 0.19 0.26 -0.15 0.19 0.26 -0.13 23 1 -0.01 -0.22 -0.14 0.09 -0.17 -0.10 0.06 -0.18 -0.10 24 1 0.12 -0.13 -0.23 -0.17 0.22 -0.02 -0.18 0.23 -0.04 46 47 48 BG AU AG Frequencies -- 1512.1542 1512.2881 1522.3140 Red. masses -- 1.0448 1.0441 1.0529 Frc consts -- 1.4076 1.4069 1.4376 IR Inten -- 0.0000 0.0297 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.01 0.00 -0.03 0.00 0.00 0.00 0.01 0.02 8 1 0.35 0.05 -0.03 0.35 0.03 -0.02 0.00 0.20 -0.12 9 1 0.08 -0.13 -0.25 0.06 -0.12 -0.24 0.17 -0.24 -0.08 10 1 -0.02 0.01 0.20 -0.01 0.03 0.21 -0.18 -0.24 -0.10 11 6 0.03 -0.01 0.00 0.03 0.00 0.00 0.00 0.01 -0.02 12 1 -0.35 -0.05 -0.03 -0.35 -0.03 -0.02 0.00 0.20 0.12 13 1 0.02 -0.01 0.20 0.01 -0.03 0.21 -0.18 -0.24 0.10 14 1 -0.08 0.13 -0.25 -0.06 0.12 -0.24 0.17 -0.24 0.08 15 6 0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.02 16 1 0.02 -0.01 -0.20 -0.01 0.03 0.21 0.18 0.24 0.10 17 1 -0.08 0.13 0.25 0.06 -0.12 -0.24 -0.17 0.24 0.08 18 1 -0.35 -0.05 0.03 0.35 0.03 -0.02 0.00 -0.20 0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.03 0.01 0.00 0.03 0.00 0.00 0.00 -0.01 0.02 22 1 -0.02 0.01 -0.20 0.01 -0.03 0.21 0.18 0.24 -0.10 23 1 0.35 0.05 0.03 -0.35 -0.03 -0.02 0.00 -0.20 -0.12 24 1 0.08 -0.13 0.25 -0.06 0.12 -0.24 -0.17 0.24 -0.08 49 50 51 BU BU AG Frequencies -- 1522.6780 1535.4243 1536.0414 Red. masses -- 1.0521 1.0511 1.0534 Frc consts -- 1.4372 1.4599 1.4644 IR Inten -- 15.6744 15.2270 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 -0.03 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 -0.02 -0.02 0.00 0.00 -0.02 0.00 0.00 8 1 0.04 -0.20 0.12 0.35 0.02 -0.01 0.35 0.00 0.00 9 1 -0.17 0.24 0.06 0.04 -0.09 -0.25 0.03 -0.07 -0.25 10 1 0.18 0.25 0.12 0.00 0.03 0.23 0.02 0.05 0.24 11 6 0.00 -0.01 0.02 -0.02 0.00 0.00 -0.02 0.00 0.00 12 1 0.04 -0.20 -0.12 0.35 0.02 0.01 0.35 0.00 0.00 13 1 0.18 0.25 -0.12 0.00 0.03 -0.23 0.02 0.05 -0.24 14 1 -0.17 0.24 -0.06 0.04 -0.09 0.25 0.03 -0.07 0.25 15 6 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.02 0.00 0.00 16 1 0.18 0.25 0.12 0.00 0.03 0.23 -0.02 -0.05 -0.24 17 1 -0.17 0.24 0.06 0.04 -0.09 -0.25 -0.03 0.07 0.25 18 1 0.04 -0.20 0.12 0.35 0.02 -0.01 -0.35 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.02 -0.02 0.00 0.00 0.02 0.00 0.00 22 1 0.18 0.25 -0.12 0.00 0.03 -0.23 -0.02 -0.05 0.24 23 1 0.04 -0.20 -0.12 0.35 0.02 0.01 -0.35 0.00 0.00 24 1 -0.17 0.24 -0.06 0.04 -0.09 0.25 -0.03 0.07 -0.25 52 53 54 AG BU AG Frequencies -- 1680.9894 2362.7380 2362.8016 Red. masses -- 13.5297 12.7042 12.7029 Frc consts -- 22.5253 41.7859 41.7837 IR Inten -- 0.0000 1.7697 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.05 -0.04 0.00 -0.05 -0.04 0.00 2 7 0.05 0.69 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 7 -0.05 -0.69 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.02 0.01 0.00 -0.05 -0.04 0.00 0.05 0.04 0.00 5 6 0.01 -0.01 0.00 0.46 0.32 0.00 -0.46 -0.32 0.00 6 7 0.00 0.00 0.00 -0.35 -0.24 0.00 0.35 0.24 0.00 7 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.04 -0.01 0.00 -0.01 0.01 0.00 0.01 10 1 -0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.00 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 15 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.00 -0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 18 1 -0.02 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 19 6 -0.01 0.01 0.00 0.46 0.32 0.00 0.46 0.32 0.00 20 7 0.00 0.00 0.00 -0.35 -0.24 0.00 -0.35 -0.24 0.00 21 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 23 1 -0.02 0.06 0.04 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.00 0.00 0.04 -0.01 0.00 0.01 -0.01 0.00 0.01 55 56 57 BG AU BU Frequencies -- 3069.6812 3069.7434 3072.2311 Red. masses -- 1.0330 1.0331 1.0338 Frc consts -- 5.7353 5.7356 5.7488 IR Inten -- 0.0000 20.9541 15.2211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.02 8 1 0.00 0.17 0.23 0.00 -0.17 -0.23 0.00 0.17 0.24 9 1 -0.24 -0.16 0.00 0.24 0.16 0.00 -0.23 -0.16 0.00 10 1 0.24 -0.17 0.00 -0.24 0.17 0.00 0.23 -0.17 0.00 11 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 0.01 0.02 12 1 0.00 -0.17 0.23 0.00 0.17 -0.23 0.00 0.17 -0.24 13 1 -0.24 0.17 0.00 0.24 -0.17 0.00 0.23 -0.17 0.00 14 1 0.24 0.16 0.00 -0.24 -0.16 0.00 -0.23 -0.16 0.00 15 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.01 -0.02 16 1 -0.24 0.17 0.00 -0.24 0.17 0.00 0.23 -0.17 0.00 17 1 0.24 0.16 0.00 0.24 0.16 0.00 -0.23 -0.16 0.00 18 1 0.00 -0.17 -0.23 0.00 -0.17 -0.23 0.00 0.17 0.24 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.01 0.02 22 1 0.24 -0.17 0.00 0.24 -0.17 0.00 0.23 -0.17 0.00 23 1 0.00 0.17 -0.23 0.00 0.17 -0.23 0.00 0.17 -0.24 24 1 -0.24 -0.16 0.00 -0.24 -0.16 0.00 -0.23 -0.16 0.00 58 59 60 AG BG AU Frequencies -- 3072.5042 3149.8718 3150.2100 Red. masses -- 1.0338 1.1043 1.1044 Frc consts -- 5.7502 6.4557 6.4574 IR Inten -- 0.0000 0.0000 15.7567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.02 8 1 0.00 -0.17 -0.24 0.00 0.21 0.29 0.00 0.20 0.29 9 1 0.23 0.16 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 10 1 -0.23 0.17 0.00 -0.28 0.20 -0.01 -0.29 0.20 -0.01 11 6 0.00 -0.01 -0.02 -0.02 0.03 -0.02 -0.02 0.03 -0.02 12 1 0.00 -0.17 0.24 0.00 -0.21 0.29 0.00 -0.20 0.29 13 1 -0.23 0.17 0.00 0.28 -0.20 -0.01 0.29 -0.20 -0.01 14 1 0.23 0.16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.01 -0.02 -0.02 0.03 0.02 0.02 -0.03 -0.02 16 1 0.23 -0.17 0.00 0.28 -0.20 0.01 -0.29 0.20 -0.01 17 1 -0.23 -0.16 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 0.17 0.24 0.00 -0.21 -0.29 0.00 0.20 0.29 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.01 0.02 0.02 -0.03 0.02 -0.02 0.03 -0.02 22 1 0.23 -0.17 0.00 -0.28 0.20 0.01 0.29 -0.20 -0.01 23 1 0.00 0.17 -0.24 0.00 0.21 -0.29 0.00 -0.20 0.29 24 1 -0.23 -0.16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 61 62 63 BU AG BG Frequencies -- 3151.0357 3151.1990 3152.2206 Red. masses -- 1.1042 1.1042 1.1046 Frc consts -- 6.4597 6.4605 6.4669 IR Inten -- 25.1565 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.04 -0.03 0.01 -0.04 -0.03 0.04 0.02 0.01 8 1 0.00 0.23 0.32 0.00 0.23 0.32 0.01 -0.11 -0.16 9 1 0.12 0.07 0.00 0.12 0.08 0.00 -0.33 -0.23 0.00 10 1 -0.22 0.15 -0.01 -0.22 0.15 -0.01 -0.17 0.13 0.00 11 6 0.01 -0.04 0.03 0.01 -0.04 0.03 -0.04 -0.02 0.01 12 1 0.00 0.23 -0.32 0.00 0.23 -0.32 -0.01 0.11 -0.16 13 1 -0.22 0.15 0.01 -0.22 0.15 0.01 0.17 -0.13 0.00 14 1 0.12 0.07 0.00 0.12 0.08 0.00 0.33 0.23 0.00 15 6 0.01 -0.04 -0.03 -0.01 0.04 0.03 -0.04 -0.02 -0.01 16 1 -0.22 0.15 -0.01 0.22 -0.15 0.01 0.17 -0.13 0.00 17 1 0.12 0.07 0.00 -0.12 -0.08 0.00 0.33 0.23 0.00 18 1 0.00 0.23 0.32 0.00 -0.23 -0.32 -0.01 0.11 0.16 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.04 0.03 -0.01 0.04 -0.03 0.04 0.02 -0.01 22 1 -0.22 0.15 0.01 0.22 -0.15 -0.01 -0.17 0.13 0.00 23 1 0.00 0.23 -0.32 0.00 -0.23 0.32 0.01 -0.11 0.16 24 1 0.12 0.07 0.00 -0.12 -0.08 0.00 -0.33 -0.23 0.00 64 65 66 AU AG BU Frequencies -- 3152.2800 3155.9450 3156.0120 Red. masses -- 1.1047 1.1039 1.1039 Frc consts -- 6.4674 6.4779 6.4783 IR Inten -- 5.4449 0.0000 32.2742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.02 -0.01 -0.05 -0.01 -0.01 0.05 0.01 0.01 8 1 -0.01 0.12 0.17 -0.01 0.04 0.06 0.01 -0.04 -0.06 9 1 0.33 0.23 0.00 0.31 0.22 0.00 -0.31 -0.22 0.00 10 1 0.16 -0.12 0.00 0.25 -0.18 0.00 -0.25 0.18 0.00 11 6 0.04 0.02 -0.01 -0.05 -0.01 0.01 0.05 0.01 -0.01 12 1 0.01 -0.12 0.17 -0.01 0.04 -0.06 0.01 -0.04 0.06 13 1 -0.16 0.12 0.00 0.25 -0.18 0.00 -0.25 0.18 0.00 14 1 -0.33 -0.23 0.00 0.31 0.22 0.00 -0.31 -0.22 0.00 15 6 -0.04 -0.02 -0.01 0.05 0.01 0.01 0.05 0.01 0.01 16 1 0.16 -0.12 0.00 -0.25 0.18 0.00 -0.25 0.18 0.00 17 1 0.33 0.23 0.00 -0.31 -0.22 0.00 -0.31 -0.22 0.00 18 1 -0.01 0.12 0.17 0.01 -0.04 -0.06 0.01 -0.04 -0.06 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 0.02 -0.01 0.05 0.01 -0.01 0.05 0.01 -0.01 22 1 -0.16 0.12 0.00 -0.25 0.18 0.00 -0.25 0.18 0.00 23 1 0.01 -0.12 0.17 0.01 -0.04 0.06 0.01 -0.04 0.06 24 1 -0.33 -0.23 0.00 -0.31 -0.22 0.00 -0.31 -0.22 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 7 and mass 14.00307 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 164.10620 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1256.092103002.953433471.83127 X 0.85617 0.51669 0.00000 Y -0.51669 0.85617 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06895 0.02884 0.02495 Rotational constants (GHZ): 1.43679 0.60099 0.51982 Zero-point vibrational energy 510954.6 (Joules/Mol) 122.12109 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.03 123.38 130.84 132.43 189.43 (Kelvin) 270.02 271.78 302.28 311.12 316.12 356.94 381.56 393.64 498.89 502.53 568.27 581.77 661.94 704.33 837.13 862.26 865.61 899.98 1020.54 1097.92 1243.44 1303.50 1384.39 1386.01 1418.49 1441.92 1492.54 1503.48 1674.76 1724.51 1727.78 1735.42 1810.89 1846.09 2043.31 2044.89 2074.88 2076.70 2166.57 2167.45 2175.65 2175.84 2190.27 2190.79 2209.13 2210.02 2418.57 3399.45 3399.54 4416.58 4416.67 4420.25 4420.64 4531.96 4532.44 4533.63 4533.87 4535.34 4535.42 4540.70 4540.79 Zero-point correction= 0.194612 (Hartree/Particle) Thermal correction to Energy= 0.208624 Thermal correction to Enthalpy= 0.209568 Thermal correction to Gibbs Free Energy= 0.154522 Sum of electronic and zero-point Energies= -530.812671 Sum of electronic and thermal Energies= -530.798660 Sum of electronic and thermal Enthalpies= -530.797715 Sum of electronic and thermal Free Energies= -530.852761 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.914 49.948 115.854 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.195 Rotational 0.889 2.981 29.572 Vibrational 129.136 43.986 45.087 Vibration 1 0.593 1.985 6.421 Vibration 2 0.601 1.959 3.755 Vibration 3 0.602 1.956 3.640 Vibration 4 0.602 1.955 3.616 Vibration 5 0.612 1.922 2.922 Vibration 6 0.632 1.857 2.251 Vibration 7 0.633 1.855 2.239 Vibration 8 0.642 1.825 2.043 Vibration 9 0.645 1.816 1.990 Vibration 10 0.647 1.811 1.961 Vibration 11 0.662 1.766 1.744 Vibration 12 0.671 1.737 1.627 Vibration 13 0.676 1.722 1.573 Vibration 14 0.725 1.582 1.181 Vibration 15 0.727 1.577 1.169 Vibration 16 0.762 1.481 0.981 Vibration 17 0.770 1.461 0.947 Vibration 18 0.818 1.339 0.766 Vibration 19 0.845 1.273 0.685 Vibration 20 0.939 1.071 0.482 Vibration 21 0.957 1.033 0.451 Vibration 22 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.841036D-71 -71.075186 -163.656663 Total V=0 0.275479D+19 18.440088 42.459871 Vib (Bot) 0.157142D-84 -84.803709 -195.267756 Vib (Bot) 1 0.930326D+01 0.968635 2.230365 Vib (Bot) 2 0.239945D+01 0.380112 0.875239 Vib (Bot) 3 0.226050D+01 0.354205 0.815587 Vib (Bot) 4 0.223295D+01 0.348879 0.803324 Vib (Bot) 5 0.154779D+01 0.189713 0.436831 Vib (Bot) 6 0.106731D+01 0.028289 0.065138 Vib (Bot) 7 0.105996D+01 0.025290 0.058231 Vib (Bot) 8 0.945310D+00 -0.024426 -0.056242 Vib (Bot) 9 0.916166D+00 -0.038026 -0.087558 Vib (Bot) 10 0.900387D+00 -0.045571 -0.104931 Vib (Bot) 11 0.787417D+00 -0.103795 -0.238997 Vib (Bot) 12 0.730525D+00 -0.136365 -0.313992 Vib (Bot) 13 0.705090D+00 -0.151755 -0.349429 Vib (Bot) 14 0.533205D+00 -0.273106 -0.628849 Vib (Bot) 15 0.528477D+00 -0.276974 -0.637756 Vib (Bot) 16 0.452919D+00 -0.343979 -0.792042 Vib (Bot) 17 0.439387D+00 -0.357153 -0.822376 Vib (Bot) 18 0.369678D+00 -0.432176 -0.995122 Vib (Bot) 19 0.338836D+00 -0.470010 -1.082239 Vib (Bot) 20 0.261416D+00 -0.582667 -1.341641 Vib (Bot) 21 0.249335D+00 -0.603217 -1.388958 Vib (Bot) 22 0.247777D+00 -0.605939 -1.395226 Vib (V=0) 0.514712D+05 4.711564 10.848778 Vib (V=0) 1 0.981669D+01 0.991965 2.284084 Vib (V=0) 2 0.295099D+01 0.469968 1.082141 Vib (V=0) 3 0.281514D+01 0.449500 1.035012 Vib (V=0) 4 0.278825D+01 0.445331 1.025413 Vib (V=0) 5 0.212655D+01 0.327676 0.754501 Vib (V=0) 6 0.167862D+01 0.224952 0.517972 Vib (V=0) 7 0.167197D+01 0.223229 0.514003 Vib (V=0) 8 0.156940D+01 0.195733 0.450692 Vib (V=0) 9 0.154372D+01 0.188570 0.434198 Vib (V=0) 10 0.152990D+01 0.184663 0.425203 Vib (V=0) 11 0.143275D+01 0.156171 0.359597 Vib (V=0) 12 0.138525D+01 0.141528 0.325880 Vib (V=0) 13 0.136438D+01 0.134935 0.310700 Vib (V=0) 14 0.123096D+01 0.090245 0.207797 Vib (V=0) 15 0.122752D+01 0.089029 0.204997 Vib (V=0) 16 0.117464D+01 0.069904 0.160960 Vib (V=0) 17 0.116563D+01 0.066560 0.153260 Vib (V=0) 18 0.112182D+01 0.049924 0.114954 Vib (V=0) 19 0.110399D+01 0.042967 0.098935 Vib (V=0) 20 0.106421D+01 0.027029 0.062237 Vib (V=0) 21 0.105872D+01 0.024781 0.057061 Vib (V=0) 22 0.105803D+01 0.024497 0.056405 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.826309D+08 7.917143 18.229895 Rotational 0.647710D+06 5.811381 13.381199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135970 0.000000000 -0.000081522 2 7 0.000030003 0.000000000 -0.000019274 3 7 -0.000030003 0.000000000 0.000019274 4 6 0.000135970 0.000000000 0.000081522 5 6 -0.000061552 0.000000000 -0.000018700 6 7 0.000008822 0.000000000 0.000012372 7 6 -0.000046359 0.000044204 -0.000033647 8 1 0.000009488 -0.000003281 0.000005632 9 1 -0.000003959 -0.000013424 0.000013392 10 1 -0.000000055 -0.000004282 -0.000006427 11 6 -0.000046359 -0.000044204 -0.000033647 12 1 0.000009488 0.000003281 0.000005632 13 1 -0.000000055 0.000004282 -0.000006427 14 1 -0.000003959 0.000013424 0.000013392 15 6 0.000046359 -0.000044204 0.000033647 16 1 0.000000055 0.000004282 0.000006427 17 1 0.000003959 0.000013424 -0.000013392 18 1 -0.000009488 0.000003281 -0.000005632 19 6 0.000061552 0.000000000 0.000018700 20 7 -0.000008822 0.000000000 -0.000012372 21 6 0.000046359 0.000044204 0.000033647 22 1 0.000000055 -0.000004282 0.000006427 23 1 -0.000009488 -0.000003281 -0.000005632 24 1 0.000003959 -0.000013424 -0.000013392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135970 RMS 0.000034311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047389 RMS 0.000016006 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00199 0.00207 0.00277 0.00304 0.00305 Eigenvalues --- 0.00359 0.04490 0.04538 0.04634 0.04640 Eigenvalues --- 0.04687 0.04693 0.04772 0.04780 0.04823 Eigenvalues --- 0.04830 0.05836 0.05981 0.06754 0.06790 Eigenvalues --- 0.06948 0.07028 0.08086 0.08213 0.10294 Eigenvalues --- 0.12459 0.12605 0.12969 0.12980 0.12983 Eigenvalues --- 0.13542 0.13964 0.13971 0.15076 0.15188 Eigenvalues --- 0.15656 0.15742 0.17287 0.18848 0.19330 Eigenvalues --- 0.20149 0.20857 0.21045 0.27876 0.28037 Eigenvalues --- 0.28045 0.28246 0.31826 0.32046 0.34370 Eigenvalues --- 0.34380 0.34465 0.34470 0.34523 0.34527 Eigenvalues --- 0.34580 0.34582 0.35145 0.35148 0.35183 Eigenvalues --- 0.35184 0.39081 0.40059 0.81267 1.27064 Eigenvalues --- 1.27081 Angle between quadratic step and forces= 44.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023272 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.87D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81922 0.00002 0.00000 0.00014 0.00014 2.81935 R2 2.91489 -0.00004 0.00000 -0.00025 -0.00025 2.91465 R3 2.79603 0.00004 0.00000 0.00021 0.00021 2.79624 R4 2.91489 -0.00004 0.00000 -0.00025 -0.00025 2.91465 R5 2.33570 0.00001 0.00000 -0.00002 -0.00002 2.33568 R6 2.81922 0.00002 0.00000 0.00014 0.00014 2.81935 R7 2.79603 0.00004 0.00000 0.00021 0.00021 2.79624 R8 2.91489 -0.00004 0.00000 -0.00025 -0.00025 2.91465 R9 2.91489 -0.00004 0.00000 -0.00025 -0.00025 2.91465 R10 2.19270 0.00000 0.00000 0.00000 0.00000 2.19270 R11 2.06684 0.00000 0.00000 -0.00001 -0.00001 2.06683 R12 2.06690 -0.00001 0.00000 -0.00001 -0.00001 2.06689 R13 2.06683 -0.00001 0.00000 -0.00001 -0.00001 2.06683 R14 2.06684 0.00000 0.00000 -0.00001 -0.00001 2.06683 R15 2.06683 -0.00001 0.00000 -0.00001 -0.00001 2.06683 R16 2.06690 -0.00001 0.00000 -0.00001 -0.00001 2.06689 R17 2.06683 -0.00001 0.00000 -0.00001 -0.00001 2.06683 R18 2.06690 -0.00001 0.00000 -0.00001 -0.00001 2.06689 R19 2.06684 0.00000 0.00000 -0.00001 -0.00001 2.06683 R20 2.19270 0.00000 0.00000 0.00000 0.00000 2.19270 R21 2.06683 -0.00001 0.00000 -0.00001 -0.00001 2.06683 R22 2.06684 0.00000 0.00000 -0.00001 -0.00001 2.06683 R23 2.06690 -0.00001 0.00000 -0.00001 -0.00001 2.06689 A1 1.85110 -0.00001 0.00000 -0.00001 -0.00001 1.85108 A2 1.97958 0.00000 0.00000 -0.00016 -0.00016 1.97943 A3 1.85110 -0.00001 0.00000 -0.00001 -0.00001 1.85108 A4 1.91871 -0.00001 0.00000 -0.00005 -0.00005 1.91866 A5 1.94336 0.00003 0.00000 0.00030 0.00030 1.94367 A6 1.91871 -0.00001 0.00000 -0.00005 -0.00005 1.91866 A7 2.00201 0.00005 0.00000 0.00009 0.00009 2.00209 A8 2.00201 0.00005 0.00000 0.00009 0.00009 2.00209 A9 1.97958 0.00000 0.00000 -0.00016 -0.00016 1.97943 A10 1.85110 -0.00001 0.00000 -0.00001 -0.00001 1.85108 A11 1.85110 -0.00001 0.00000 -0.00001 -0.00001 1.85108 A12 1.91871 -0.00001 0.00000 -0.00005 -0.00005 1.91866 A13 1.91871 -0.00001 0.00000 -0.00005 -0.00005 1.91866 A14 1.94336 0.00003 0.00000 0.00030 0.00030 1.94367 A15 1.93278 0.00001 0.00000 0.00009 0.00009 1.93287 A16 1.90441 0.00002 0.00000 0.00017 0.00017 1.90458 A17 1.92219 0.00000 0.00000 0.00004 0.00004 1.92223 A18 1.89996 -0.00001 0.00000 -0.00010 -0.00010 1.89986 A19 1.89758 -0.00001 0.00000 -0.00009 -0.00009 1.89750 A20 1.90662 -0.00001 0.00000 -0.00013 -0.00013 1.90649 A21 1.93278 0.00001 0.00000 0.00009 0.00009 1.93287 A22 1.92219 0.00000 0.00000 0.00004 0.00004 1.92223 A23 1.90441 0.00002 0.00000 0.00017 0.00017 1.90458 A24 1.89758 -0.00001 0.00000 -0.00009 -0.00009 1.89750 A25 1.89996 -0.00001 0.00000 -0.00010 -0.00010 1.89986 A26 1.90662 -0.00001 0.00000 -0.00013 -0.00013 1.90649 A27 1.92219 0.00000 0.00000 0.00004 0.00004 1.92223 A28 1.90441 0.00002 0.00000 0.00017 0.00017 1.90458 A29 1.93278 0.00001 0.00000 0.00009 0.00009 1.93287 A30 1.90662 -0.00001 0.00000 -0.00013 -0.00013 1.90649 A31 1.89758 -0.00001 0.00000 -0.00009 -0.00009 1.89750 A32 1.89996 -0.00001 0.00000 -0.00010 -0.00010 1.89986 A33 1.92219 0.00000 0.00000 0.00004 0.00004 1.92223 A34 1.93278 0.00001 0.00000 0.00009 0.00009 1.93287 A35 1.90441 0.00002 0.00000 0.00017 0.00017 1.90458 A36 1.89758 -0.00001 0.00000 -0.00009 -0.00009 1.89750 A37 1.90662 -0.00001 0.00000 -0.00013 -0.00013 1.90649 A38 1.89996 -0.00001 0.00000 -0.00010 -0.00010 1.89986 A39 3.18741 0.00004 0.00000 0.00053 0.00053 3.18794 A40 3.18741 0.00004 0.00000 0.00053 0.00053 3.18794 A41 3.15577 0.00001 0.00000 0.00017 0.00017 3.15593 A42 3.12742 -0.00001 0.00000 -0.00017 -0.00017 3.12725 D1 -2.10755 0.00001 0.00000 0.00017 0.00017 -2.10738 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.10755 -0.00001 0.00000 -0.00017 -0.00017 2.10738 D4 -3.04932 0.00000 0.00000 -0.00026 -0.00026 -3.04958 D5 -0.95662 -0.00001 0.00000 -0.00029 -0.00029 -0.95691 D6 1.13437 0.00000 0.00000 -0.00024 -0.00024 1.13413 D7 1.08739 0.00001 0.00000 -0.00003 -0.00003 1.08735 D8 -3.10310 0.00000 0.00000 -0.00006 -0.00006 -3.10316 D9 -1.01210 0.00001 0.00000 -0.00001 -0.00001 -1.01212 D10 -1.04332 0.00000 0.00000 -0.00013 -0.00013 -1.04346 D11 1.04938 0.00000 0.00000 -0.00016 -0.00016 1.04922 D12 3.14037 0.00000 0.00000 -0.00011 -0.00011 3.14026 D13 3.04932 0.00000 0.00000 0.00026 0.00026 3.04958 D14 -1.13437 0.00000 0.00000 0.00024 0.00024 -1.13413 D15 0.95662 0.00001 0.00000 0.00029 0.00029 0.95691 D16 1.04332 0.00000 0.00000 0.00013 0.00013 1.04346 D17 -3.14037 0.00000 0.00000 0.00011 0.00011 -3.14026 D18 -1.04938 0.00000 0.00000 0.00016 0.00016 -1.04922 D19 -1.08739 -0.00001 0.00000 0.00003 0.00003 -1.08735 D20 1.01210 -0.00001 0.00000 0.00001 0.00001 1.01212 D21 3.10310 0.00000 0.00000 0.00006 0.00006 3.10316 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.10755 -0.00001 0.00000 -0.00017 -0.00017 2.10738 D25 -2.10755 0.00001 0.00000 0.00017 0.00017 -2.10738 D26 -1.13437 0.00000 0.00000 0.00024 0.00024 -1.13413 D27 0.95662 0.00001 0.00000 0.00029 0.00029 0.95691 D28 3.04932 0.00000 0.00000 0.00026 0.00026 3.04958 D29 1.01210 -0.00001 0.00000 0.00001 0.00001 1.01212 D30 3.10310 0.00000 0.00000 0.00006 0.00006 3.10316 D31 -1.08739 -0.00001 0.00000 0.00003 0.00003 -1.08735 D32 -3.14037 0.00000 0.00000 0.00011 0.00011 -3.14026 D33 -1.04938 0.00000 0.00000 0.00016 0.00016 -1.04922 D34 1.04332 0.00000 0.00000 0.00013 0.00013 1.04346 D35 1.13437 0.00000 0.00000 -0.00024 -0.00024 1.13413 D36 -3.04932 0.00000 0.00000 -0.00026 -0.00026 -3.04958 D37 -0.95662 -0.00001 0.00000 -0.00029 -0.00029 -0.95691 D38 -1.01210 0.00001 0.00000 -0.00001 -0.00001 -1.01212 D39 1.08739 0.00001 0.00000 -0.00003 -0.00003 1.08735 D40 -3.10310 0.00000 0.00000 -0.00006 -0.00006 -3.10316 D41 3.14037 0.00000 0.00000 -0.00011 -0.00011 3.14026 D42 -1.04332 0.00000 0.00000 -0.00013 -0.00013 -1.04346 D43 1.04938 0.00000 0.00000 -0.00016 -0.00016 1.04922 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001033 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-9.837802D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4919 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5425 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4796 -DE/DX = 0.0 ! ! R4 R(1,21) 1.5425 -DE/DX = 0.0 ! ! R5 R(2,3) 1.236 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4919 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4796 -DE/DX = 0.0 ! ! R8 R(4,7) 1.5425 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5425 -DE/DX = 0.0 ! ! R10 R(5,6) 1.1603 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0937 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0938 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0937 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0937 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0937 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0938 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0937 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0938 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0937 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1603 -DE/DX = 0.0 ! ! R21 R(21,22) 1.0937 -DE/DX = 0.0 ! ! R22 R(21,23) 1.0937 -DE/DX = 0.0 ! ! R23 R(21,24) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,15) 106.0601 -DE/DX = 0.0 ! ! A2 A(2,1,19) 113.4217 -DE/DX = 0.0 ! ! A3 A(2,1,21) 106.0601 -DE/DX = 0.0 ! ! A4 A(15,1,19) 109.9339 -DE/DX = 0.0 ! ! A5 A(15,1,21) 111.3464 -DE/DX = 0.0 ! ! A6 A(19,1,21) 109.9339 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7066 -DE/DX = 0.0 ! ! A8 A(2,3,4) 114.7066 -DE/DX = 0.0 ! ! A9 A(3,4,5) 113.4217 -DE/DX = 0.0 ! ! A10 A(3,4,7) 106.0601 -DE/DX = 0.0 ! ! A11 A(3,4,11) 106.0601 -DE/DX = 0.0 ! ! A12 A(5,4,7) 109.9339 -DE/DX = 0.0 ! ! A13 A(5,4,11) 109.9339 -DE/DX = 0.0 ! ! A14 A(7,4,11) 111.3464 -DE/DX = 0.0 ! ! A15 A(4,7,8) 110.7401 -DE/DX = 0.0 ! ! A16 A(4,7,9) 109.1145 -DE/DX = 0.0 ! ! A17 A(4,7,10) 110.1334 -DE/DX = 0.0 ! ! A18 A(8,7,9) 108.8595 -DE/DX = 0.0 ! ! A19 A(8,7,10) 108.7235 -DE/DX = 0.0 ! ! A20 A(9,7,10) 109.2414 -DE/DX = 0.0 ! ! A21 A(4,11,12) 110.7401 -DE/DX = 0.0 ! ! A22 A(4,11,13) 110.1334 -DE/DX = 0.0 ! ! A23 A(4,11,14) 109.1145 -DE/DX = 0.0 ! ! A24 A(12,11,13) 108.7235 -DE/DX = 0.0 ! ! A25 A(12,11,14) 108.8595 -DE/DX = 0.0 ! ! A26 A(13,11,14) 109.2414 -DE/DX = 0.0 ! ! A27 A(1,15,16) 110.1334 -DE/DX = 0.0 ! ! A28 A(1,15,17) 109.1145 -DE/DX = 0.0 ! ! A29 A(1,15,18) 110.7401 -DE/DX = 0.0 ! ! A30 A(16,15,17) 109.2414 -DE/DX = 0.0 ! ! A31 A(16,15,18) 108.7235 -DE/DX = 0.0 ! ! A32 A(17,15,18) 108.8595 -DE/DX = 0.0 ! ! A33 A(1,21,22) 110.1334 -DE/DX = 0.0 ! ! A34 A(1,21,23) 110.7401 -DE/DX = 0.0 ! ! A35 A(1,21,24) 109.1145 -DE/DX = 0.0 ! ! A36 A(22,21,23) 108.7235 -DE/DX = 0.0 ! ! A37 A(22,21,24) 109.2414 -DE/DX = 0.0 ! ! A38 A(23,21,24) 108.8595 -DE/DX = 0.0 ! ! A39 L(4,5,6,15,-1) 182.6253 -DE/DX = 0.0 ! ! A40 L(1,19,20,7,-1) 182.6253 -DE/DX = 0.0 ! ! A41 L(4,5,6,15,-2) 180.8121 -DE/DX = 0.0 ! ! A42 L(1,19,20,7,-2) 179.1879 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -120.7536 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 120.7536 -DE/DX = 0.0 ! ! D4 D(2,1,15,16) -174.7133 -DE/DX = 0.0 ! ! D5 D(2,1,15,17) -54.8103 -DE/DX = 0.0 ! ! D6 D(2,1,15,18) 64.9948 -DE/DX = 0.0 ! ! D7 D(19,1,15,16) 62.3027 -DE/DX = 0.0 ! ! D8 D(19,1,15,17) -177.7943 -DE/DX = 0.0 ! ! D9 D(19,1,15,18) -57.9893 -DE/DX = 0.0 ! ! D10 D(21,1,15,16) -59.778 -DE/DX = 0.0 ! ! D11 D(21,1,15,17) 60.125 -DE/DX = 0.0 ! ! D12 D(21,1,15,18) 179.93 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) 174.7133 -DE/DX = 0.0 ! ! D14 D(2,1,21,23) -64.9948 -DE/DX = 0.0 ! ! D15 D(2,1,21,24) 54.8103 -DE/DX = 0.0 ! ! D16 D(15,1,21,22) 59.778 -DE/DX = 0.0 ! ! D17 D(15,1,21,23) -179.93 -DE/DX = 0.0 ! ! D18 D(15,1,21,24) -60.125 -DE/DX = 0.0 ! ! D19 D(19,1,21,22) -62.3027 -DE/DX = 0.0 ! ! D20 D(19,1,21,23) 57.9893 -DE/DX = 0.0 ! ! D21 D(19,1,21,24) 177.7943 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) 120.7536 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) -120.7536 -DE/DX = 0.0 ! ! D26 D(3,4,7,8) -64.9948 -DE/DX = 0.0 ! ! D27 D(3,4,7,9) 54.8103 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) 174.7133 -DE/DX = 0.0 ! ! D29 D(5,4,7,8) 57.9893 -DE/DX = 0.0 ! ! D30 D(5,4,7,9) 177.7943 -DE/DX = 0.0 ! ! D31 D(5,4,7,10) -62.3027 -DE/DX = 0.0 ! ! D32 D(11,4,7,8) -179.93 -DE/DX = 0.0 ! ! D33 D(11,4,7,9) -60.125 -DE/DX = 0.0 ! ! D34 D(11,4,7,10) 59.778 -DE/DX = 0.0 ! ! D35 D(3,4,11,12) 64.9948 -DE/DX = 0.0 ! ! D36 D(3,4,11,13) -174.7133 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -54.8103 -DE/DX = 0.0 ! ! D38 D(5,4,11,12) -57.9893 -DE/DX = 0.0 ! ! D39 D(5,4,11,13) 62.3027 -DE/DX = 0.0 ! ! D40 D(5,4,11,14) -177.7943 -DE/DX = 0.0 ! ! D41 D(7,4,11,12) 179.93 -DE/DX = 0.0 ! ! D42 D(7,4,11,13) -59.778 -DE/DX = 0.0 ! ! 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