Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515458/Gau-1638.inp" -scrdir="/scratch/webmo-13362/515458/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1639. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C14H12 cis stilbene ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.34854 B2 1.46607 B3 1.40765 B4 1.39334 B5 1.39521 B6 1.39844 B7 1.39103 B8 1.08599 B9 1.08698 B10 1.08654 B11 1.08686 B12 1.08778 B13 1.08917 B14 1.46607 B15 1.40765 B16 1.39334 B17 1.39521 B18 1.39844 B19 1.40919 B20 1.08599 B21 1.08698 B22 1.08654 B23 1.08686 B24 1.08778 B25 1.08917 A1 135. A2 118.63753 A3 121.39849 A4 120.077 A5 119.36998 A6 120.50569 A7 119.08921 A8 119.96104 A9 120.3712 A10 119.73519 A11 118.96606 A12 118.72881 A13 135. A14 118.63753 A15 121.39849 A16 120.077 A17 119.36998 A18 117.68466 A19 119.9466 A20 119.53327 A21 120.25882 A22 120.18781 A23 118.96606 A24 118.72881 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 -180. D14 180. D15 0. D16 0. D17 0. D18 -180. D19 -180. D20 -180. D21 -180. D22 -180. D23 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3485 estimate D2E/DX2 ! ! R2 R(1,15) 1.4661 estimate D2E/DX2 ! ! R3 R(1,26) 1.0892 estimate D2E/DX2 ! ! R4 R(2,3) 1.4661 estimate D2E/DX2 ! ! R5 R(2,14) 1.0892 estimate D2E/DX2 ! ! R6 R(3,4) 1.4077 estimate D2E/DX2 ! ! R7 R(3,8) 1.4092 estimate D2E/DX2 ! ! R8 R(4,5) 1.3933 estimate D2E/DX2 ! ! R9 R(4,13) 1.0878 estimate D2E/DX2 ! ! R10 R(5,6) 1.3952 estimate D2E/DX2 ! ! R11 R(5,12) 1.0869 estimate D2E/DX2 ! ! R12 R(6,7) 1.3984 estimate D2E/DX2 ! ! R13 R(6,11) 1.0865 estimate D2E/DX2 ! ! R14 R(7,8) 1.391 estimate D2E/DX2 ! ! R15 R(7,10) 1.087 estimate D2E/DX2 ! ! R16 R(8,9) 1.086 estimate D2E/DX2 ! ! R17 R(15,16) 1.4077 estimate D2E/DX2 ! ! R18 R(15,20) 1.4092 estimate D2E/DX2 ! ! R19 R(16,17) 1.3933 estimate D2E/DX2 ! ! R20 R(16,25) 1.0878 estimate D2E/DX2 ! ! R21 R(17,18) 1.3952 estimate D2E/DX2 ! ! R22 R(17,24) 1.0869 estimate D2E/DX2 ! ! R23 R(18,19) 1.3984 estimate D2E/DX2 ! ! R24 R(18,23) 1.0865 estimate D2E/DX2 ! ! R25 R(19,20) 1.391 estimate D2E/DX2 ! ! R26 R(19,22) 1.087 estimate D2E/DX2 ! ! R27 R(20,21) 1.086 estimate D2E/DX2 ! ! A1 A(2,1,15) 135.0 estimate D2E/DX2 ! ! A2 A(2,1,26) 118.7288 estimate D2E/DX2 ! ! A3 A(15,1,26) 106.2712 estimate D2E/DX2 ! ! A4 A(1,2,3) 135.0 estimate D2E/DX2 ! ! A5 A(1,2,14) 118.7288 estimate D2E/DX2 ! ! A6 A(3,2,14) 106.2712 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.6375 estimate D2E/DX2 ! ! A8 A(2,3,8) 123.6778 estimate D2E/DX2 ! ! A9 A(4,3,8) 117.6847 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.3985 estimate D2E/DX2 ! ! A11 A(3,4,13) 118.9661 estimate D2E/DX2 ! ! A12 A(5,4,13) 119.6355 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.077 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.7352 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.1878 estimate D2E/DX2 ! ! A16 A(5,6,7) 119.37 estimate D2E/DX2 ! ! A17 A(5,6,11) 120.3712 estimate D2E/DX2 ! ! A18 A(7,6,11) 120.2588 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.5057 estimate D2E/DX2 ! ! A20 A(6,7,10) 119.961 estimate D2E/DX2 ! ! A21 A(8,7,10) 119.5333 estimate D2E/DX2 ! ! A22 A(3,8,7) 120.9642 estimate D2E/DX2 ! ! A23 A(3,8,9) 119.9466 estimate D2E/DX2 ! ! A24 A(7,8,9) 119.0892 estimate D2E/DX2 ! ! A25 A(1,15,16) 118.6375 estimate D2E/DX2 ! ! A26 A(1,15,20) 123.6778 estimate D2E/DX2 ! ! A27 A(16,15,20) 117.6847 estimate D2E/DX2 ! ! A28 A(15,16,17) 121.3985 estimate D2E/DX2 ! ! A29 A(15,16,25) 118.9661 estimate D2E/DX2 ! ! A30 A(17,16,25) 119.6355 estimate D2E/DX2 ! ! A31 A(16,17,18) 120.077 estimate D2E/DX2 ! ! A32 A(16,17,24) 119.7352 estimate D2E/DX2 ! ! A33 A(18,17,24) 120.1878 estimate D2E/DX2 ! ! A34 A(17,18,19) 119.37 estimate D2E/DX2 ! ! A35 A(17,18,23) 120.3712 estimate D2E/DX2 ! ! A36 A(19,18,23) 120.2588 estimate D2E/DX2 ! ! A37 A(18,19,20) 120.5057 estimate D2E/DX2 ! ! A38 A(18,19,22) 119.961 estimate D2E/DX2 ! ! A39 A(20,19,22) 119.5333 estimate D2E/DX2 ! ! A40 A(15,20,19) 120.9642 estimate D2E/DX2 ! ! A41 A(15,20,21) 119.9466 estimate D2E/DX2 ! ! A42 A(19,20,21) 119.0892 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,15,16) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,15,20) 0.0 estimate D2E/DX2 ! ! D7 D(26,1,15,16) 0.0 estimate D2E/DX2 ! ! D8 D(26,1,15,20) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D12 D(14,2,3,8) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D17 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D18 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D19 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D20 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D23 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D27 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D28 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D31 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D32 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D34 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D35 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D36 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D37 D(1,15,16,17) 180.0 estimate D2E/DX2 ! ! D38 D(1,15,16,25) 0.0 estimate D2E/DX2 ! ! D39 D(20,15,16,17) 0.0 estimate D2E/DX2 ! ! D40 D(20,15,16,25) 180.0 estimate D2E/DX2 ! ! D41 D(1,15,20,19) 180.0 estimate D2E/DX2 ! ! D42 D(1,15,20,21) 0.0 estimate D2E/DX2 ! ! D43 D(16,15,20,19) 0.0 estimate D2E/DX2 ! ! D44 D(16,15,20,21) 180.0 estimate D2E/DX2 ! ! D45 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D46 D(15,16,17,24) 180.0 estimate D2E/DX2 ! ! D47 D(25,16,17,18) 180.0 estimate D2E/DX2 ! ! D48 D(25,16,17,24) 0.0 estimate D2E/DX2 ! ! D49 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D50 D(16,17,18,23) 180.0 estimate D2E/DX2 ! ! D51 D(24,17,18,19) 180.0 estimate D2E/DX2 ! ! D52 D(24,17,18,23) 0.0 estimate D2E/DX2 ! ! D53 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D54 D(17,18,19,22) 180.0 estimate D2E/DX2 ! ! D55 D(23,18,19,20) 180.0 estimate D2E/DX2 ! ! D56 D(23,18,19,22) 0.0 estimate D2E/DX2 ! ! D57 D(18,19,20,15) 0.0 estimate D2E/DX2 ! ! D58 D(18,19,20,21) 180.0 estimate D2E/DX2 ! ! D59 D(22,19,20,15) 180.0 estimate D2E/DX2 ! ! D60 D(22,19,20,21) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 139 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.348541 3 6 0 1.036670 0.000000 2.385211 4 6 0 0.640116 0.000000 3.735850 5 6 0 1.576756 0.000000 4.767406 6 6 0 2.940653 0.000000 4.473467 7 6 0 3.354369 0.000000 3.137622 8 6 0 2.418434 0.000000 2.108551 9 1 0 2.765259 0.000000 1.079432 10 1 0 4.414538 0.000000 2.897670 11 1 0 3.675176 0.000000 5.274126 12 1 0 1.240434 0.000000 5.800917 13 1 0 -0.421450 0.000000 3.973208 14 1 0 -0.955100 0.000000 1.872067 15 6 0 1.036670 0.000000 -1.036670 16 6 0 0.640116 0.000000 -2.387309 17 6 0 1.576756 0.000000 -3.418865 18 6 0 2.940653 0.000000 -3.124926 19 6 0 3.354369 0.000000 -1.789081 20 6 0 2.418434 0.000000 -0.760010 21 1 0 2.765259 0.000000 0.269109 22 1 0 4.414538 0.000000 -1.549129 23 1 0 3.675176 0.000000 -3.925584 24 1 0 1.240434 0.000000 -4.452375 25 1 0 -0.421450 0.000000 -2.624667 26 1 0 -0.955100 0.000000 -0.523526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348541 0.000000 3 C 2.600753 1.466073 0.000000 4 C 3.790294 2.471638 1.407651 0.000000 5 C 5.021386 3.764943 2.442652 1.393342 0.000000 6 C 5.353442 4.290991 2.825945 2.415895 1.395212 7 C 4.593088 3.801658 2.436770 2.779396 2.411661 8 C 3.208553 2.535042 1.409189 2.410501 2.788895 9 H 2.968473 2.778323 2.166351 3.401880 3.874750 10 H 5.280590 4.678455 3.416519 3.866368 3.398370 11 H 6.428322 5.377465 3.912485 3.402628 2.158734 12 H 5.932058 4.621939 3.421778 2.150553 1.086856 13 H 3.995498 2.658289 2.155887 1.087779 2.150251 14 H 2.101631 1.089172 2.056809 2.453243 3.846203 15 C 1.466073 2.600753 3.421881 4.788967 5.829150 16 C 2.471638 3.790294 4.788967 6.123160 7.215764 17 C 3.764943 5.021386 5.829150 7.215764 8.186271 18 C 4.290991 5.353442 5.829816 7.236209 8.009315 19 C 3.801658 4.593088 4.774562 6.155650 6.793190 20 C 2.535042 3.208553 3.435358 4.834788 5.591132 21 H 2.778323 2.968473 2.732382 4.066267 4.652658 22 H 4.678455 5.280590 5.185462 6.494402 6.924711 23 H 5.377465 6.428322 6.840165 8.240702 8.942676 24 H 4.621939 5.932058 6.840622 8.210202 9.225914 25 H 2.658289 3.995498 5.217758 6.448497 7.657387 26 H 1.089172 2.101631 3.525322 4.548297 5.865514 6 7 8 9 10 6 C 0.000000 7 C 1.398443 0.000000 8 C 2.421888 1.391029 0.000000 9 H 3.398563 2.140839 1.085989 0.000000 10 H 2.157655 1.086984 2.146425 2.454813 0.000000 11 H 1.086544 2.160455 3.405916 4.292249 2.488814 12 H 2.157050 3.400274 3.875725 4.961603 4.301602 13 H 3.399117 3.867172 3.397336 4.304539 4.954146 14 H 4.684460 4.491453 3.381812 3.803858 5.466705 15 C 5.829816 4.774562 3.435358 2.732382 5.185462 16 C 7.236209 6.155650 4.834788 4.066267 6.494402 17 C 8.009315 6.793190 5.591132 4.652658 6.924711 18 C 7.598393 6.276198 5.259467 4.208015 6.200322 19 C 6.276198 4.926702 4.008429 2.928382 4.805163 20 C 5.259467 4.008429 2.868561 1.871854 4.166899 21 H 4.208015 2.928382 1.871854 0.810324 3.103136 22 H 6.200322 4.805163 4.166899 3.103136 4.446799 23 H 8.431108 7.070488 6.163618 5.087056 6.863196 24 H 9.086331 7.878882 6.665841 5.738117 8.006129 25 H 7.854123 6.889179 5.519810 4.886253 7.340503 26 H 6.336152 5.654690 4.278850 4.050993 6.366913 11 12 13 14 15 11 H 0.000000 12 H 2.491080 0.000000 13 H 4.298224 2.470299 0.000000 14 H 5.745733 4.500691 2.167851 0.000000 15 C 6.840165 6.840622 5.217758 3.525322 0.000000 16 C 8.240702 8.210202 6.448497 4.548297 1.407651 17 C 8.942676 9.225914 7.657387 5.865514 2.442652 18 C 8.431108 9.086331 7.854123 6.336152 2.825945 19 C 7.070488 7.878882 6.889179 5.654690 2.436770 20 C 6.163618 6.665841 5.519810 4.278850 1.409189 21 H 5.087056 5.738117 4.886253 4.050993 2.166351 22 H 6.863196 8.006129 7.340503 6.366913 3.416519 23 H 9.199710 10.026604 8.897937 7.419718 3.912485 24 H 10.026604 10.253292 8.587917 6.694695 3.421778 25 H 8.897937 8.587917 6.597876 4.528289 2.155887 26 H 7.419718 6.694695 4.528289 2.395593 2.056809 16 17 18 19 20 16 C 0.000000 17 C 1.393342 0.000000 18 C 2.415895 1.395212 0.000000 19 C 2.779396 2.411661 1.398443 0.000000 20 C 2.410501 2.788895 2.421888 1.391029 0.000000 21 H 3.401880 3.874750 3.398563 2.140839 1.085989 22 H 3.866368 3.398370 2.157655 1.086984 2.146425 23 H 3.402628 2.158734 1.086544 2.160455 3.405916 24 H 2.150553 1.086856 2.157050 3.400274 3.875725 25 H 1.087779 2.150251 3.399117 3.867172 3.397336 26 H 2.453243 3.846203 4.684460 4.491453 3.381812 21 22 23 24 25 21 H 0.000000 22 H 2.454813 0.000000 23 H 4.292249 2.488814 0.000000 24 H 4.961603 4.301602 2.491080 0.000000 25 H 4.304539 4.954146 4.298224 2.470299 0.000000 26 H 3.803858 5.466705 5.745733 4.500691 2.167851 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2V[SGV(C14H12)] Deg. of freedom 25 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674271 1.719184 2 6 0 -0.000000 -0.674271 1.719184 3 6 0 0.000000 -1.710941 0.682514 4 6 0 0.000000 -3.061580 1.079068 5 6 0 0.000000 -4.093136 0.142429 6 6 0 0.000000 -3.799196 -1.221469 7 6 0 0.000000 -2.463351 -1.635185 8 6 0 0.000000 -1.434280 -0.699250 9 1 0 0.000000 -0.405162 -1.046075 10 1 0 0.000000 -2.223399 -2.695354 11 1 0 0.000000 -4.599855 -1.955992 12 1 0 0.000000 -5.126646 0.478750 13 1 0 0.000000 -3.298938 2.140635 14 1 0 0.000000 -1.197797 2.674284 15 6 0 0.000000 1.710941 0.682514 16 6 0 0.000000 3.061580 1.079068 17 6 0 0.000000 4.093136 0.142429 18 6 0 0.000000 3.799196 -1.221469 19 6 0 0.000000 2.463351 -1.635185 20 6 0 0.000000 1.434280 -0.699250 21 1 0 0.000000 0.405162 -1.046075 22 1 0 0.000000 2.223399 -2.695354 23 1 0 0.000000 4.599855 -1.955992 24 1 0 0.000000 5.126646 0.478750 25 1 0 0.000000 3.298938 2.140635 26 1 0 0.000000 1.197797 2.674284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8653367 0.3661149 0.3060463 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 28 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 89 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 89 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 759.8305627786 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 2.54D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A2) (B1) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. 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) = -540.619732977 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A2) (B1) (B1) (B2) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19937 -10.19937 -10.19272 -10.19195 -10.19073 Alpha occ. eigenvalues -- -10.19073 -10.19028 -10.19028 -10.18986 -10.18986 Alpha occ. eigenvalues -- -10.18902 -10.18902 -10.17790 -10.17789 -0.86246 Alpha occ. eigenvalues -- -0.85122 -0.79505 -0.76072 -0.75780 -0.73862 Alpha occ. eigenvalues -- -0.71504 -0.64331 -0.63325 -0.59660 -0.59606 Alpha occ. eigenvalues -- -0.55119 -0.54710 -0.49198 -0.48522 -0.47549 Alpha occ. eigenvalues -- -0.44818 -0.44216 -0.43383 -0.42147 -0.40696 Alpha occ. eigenvalues -- -0.39646 -0.37750 -0.37325 -0.36482 -0.35723 Alpha occ. eigenvalues -- -0.34835 -0.32674 -0.30701 -0.29106 -0.26152 Alpha occ. eigenvalues -- -0.25275 -0.24732 -0.20618 Alpha virt. eigenvalues -- -0.04848 -0.00570 0.00673 0.01387 0.08192 Alpha virt. eigenvalues -- 0.08288 0.10294 0.10606 0.14008 0.14736 Alpha virt. eigenvalues -- 0.15921 0.15998 0.16933 0.18005 0.19035 Alpha virt. eigenvalues -- 0.19417 0.21357 0.22427 0.23098 0.27826 Alpha virt. eigenvalues -- 0.27939 0.28674 0.31581 0.32067 0.33154 Alpha virt. eigenvalues -- 0.35002 0.36146 0.41709 0.42550 0.43111 Alpha virt. eigenvalues -- 0.50003 0.50790 0.51754 0.52942 0.54347 Alpha virt. eigenvalues -- 0.54915 0.55320 0.55941 0.56453 0.56881 Alpha virt. eigenvalues -- 0.57939 0.58234 0.58561 0.58756 0.59099 Alpha virt. eigenvalues -- 0.60335 0.61199 0.61387 0.61625 0.61868 Alpha virt. eigenvalues -- 0.62193 0.63146 0.64945 0.65057 0.65115 Alpha virt. eigenvalues -- 0.67160 0.70506 0.70571 0.75284 0.75335 Alpha virt. eigenvalues -- 0.76427 0.81910 0.82368 0.83228 0.83706 Alpha virt. eigenvalues -- 0.83964 0.84059 0.86633 0.87422 0.87701 Alpha virt. eigenvalues -- 0.90805 0.91381 0.92158 0.93333 0.93915 Alpha virt. eigenvalues -- 0.95667 0.96580 0.97320 0.98078 1.01736 Alpha virt. eigenvalues -- 1.05044 1.07374 1.09087 1.10665 1.11489 Alpha virt. eigenvalues -- 1.14582 1.15823 1.18151 1.22754 1.24839 Alpha virt. eigenvalues -- 1.25019 1.25672 1.27379 1.28008 1.31810 Alpha virt. eigenvalues -- 1.38195 1.38689 1.40084 1.41516 1.42924 Alpha virt. eigenvalues -- 1.45599 1.45781 1.46629 1.48503 1.49305 Alpha virt. eigenvalues -- 1.49586 1.50957 1.51097 1.51276 1.51324 Alpha virt. eigenvalues -- 1.53447 1.55068 1.73769 1.75486 1.80018 Alpha virt. eigenvalues -- 1.81077 1.81090 1.85105 1.85849 1.87666 Alpha virt. eigenvalues -- 1.90215 1.94062 1.95138 1.96608 1.97171 Alpha virt. eigenvalues -- 1.97331 1.99157 2.01355 2.02603 2.06716 Alpha virt. eigenvalues -- 2.08798 2.11656 2.14350 2.14715 2.15018 Alpha virt. eigenvalues -- 2.15826 2.16019 2.16071 2.20692 2.26059 Alpha virt. eigenvalues -- 2.26488 2.26819 2.29394 2.31105 2.31380 Alpha virt. eigenvalues -- 2.31569 2.32399 2.37295 2.42703 2.57241 Alpha virt. eigenvalues -- 2.57574 2.58919 2.59722 2.62624 2.65030 Alpha virt. eigenvalues -- 2.65172 2.67978 2.71435 2.74164 2.74671 Alpha virt. eigenvalues -- 2.74858 2.76386 2.80042 2.80490 2.83083 Alpha virt. eigenvalues -- 2.85652 2.93534 3.08593 3.08673 3.31052 Alpha virt. eigenvalues -- 3.39592 3.47867 4.06009 4.09391 4.09652 Alpha virt. eigenvalues -- 4.12170 4.12481 4.15508 4.18574 4.27713 Alpha virt. eigenvalues -- 4.33248 4.36255 4.38835 4.49719 4.68801 Alpha virt. eigenvalues -- 4.78522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130412 0.502603 -0.017488 0.009010 -0.000288 0.000013 2 C 0.502603 5.130412 0.406953 -0.042772 0.005418 0.000357 3 C -0.017488 0.406953 4.602743 0.487705 -0.015301 -0.036306 4 C 0.009010 -0.042772 0.487705 5.065771 0.509516 -0.031438 5 C -0.000288 0.005418 -0.015301 0.509516 4.873649 0.546196 6 C 0.000013 0.000357 -0.036306 -0.031438 0.546196 4.856864 7 C -0.000176 0.008117 -0.011238 -0.052817 -0.027725 0.543430 8 C -0.016448 -0.059562 0.541679 -0.051647 -0.039989 -0.032179 9 H 0.017901 -0.027787 -0.079643 0.012665 0.000801 0.005512 10 H -0.000003 -0.000171 0.003846 0.000782 0.004380 -0.043203 11 H -0.000000 0.000008 0.000919 0.004542 -0.043564 0.356491 12 H 0.000002 -0.000149 0.003328 -0.039016 0.358051 -0.042830 13 H 0.000366 -0.009357 -0.043901 0.350685 -0.045415 0.004655 14 H -0.040701 0.343173 -0.048909 -0.014782 0.000441 -0.000002 15 C 0.406953 -0.017488 -0.007117 -0.000133 0.000003 -0.000001 16 C -0.042772 0.009010 -0.000133 -0.000003 0.000000 -0.000000 17 C 0.005418 -0.000288 0.000003 0.000000 0.000000 -0.000000 18 C 0.000357 0.000013 -0.000001 -0.000000 -0.000000 -0.000000 19 C 0.008117 -0.000176 0.000174 0.000003 0.000000 0.000001 20 C -0.059562 -0.016448 0.001116 -0.000107 -0.000007 -0.000074 21 H -0.027787 0.017901 0.004407 -0.001807 -0.000051 -0.000239 22 H -0.000171 -0.000003 -0.000005 0.000000 0.000000 0.000000 23 H 0.000008 -0.000000 0.000000 0.000000 -0.000000 0.000000 24 H -0.000149 0.000002 -0.000000 -0.000000 0.000000 -0.000000 25 H -0.009357 0.000366 0.000010 0.000000 0.000000 0.000000 26 H 0.343173 -0.040701 0.004364 -0.000148 0.000001 -0.000000 7 8 9 10 11 12 1 C -0.000176 -0.016448 0.017901 -0.000003 -0.000000 0.000002 2 C 0.008117 -0.059562 -0.027787 -0.000171 0.000008 -0.000149 3 C -0.011238 0.541679 -0.079643 0.003846 0.000919 0.003328 4 C -0.052817 -0.051647 0.012665 0.000782 0.004542 -0.039016 5 C -0.027725 -0.039989 0.000801 0.004380 -0.043564 0.358051 6 C 0.543430 -0.032179 0.005512 -0.043203 0.356491 -0.042830 7 C 4.893759 0.501102 -0.032504 0.355113 -0.041786 0.004635 8 C 0.501102 5.121051 0.322877 -0.038868 0.004555 0.000803 9 H -0.032504 0.322877 0.876933 -0.011752 -0.000285 0.000014 10 H 0.355113 -0.038868 -0.011752 0.606505 -0.004788 -0.000192 11 H -0.041786 0.004555 -0.000285 -0.004788 0.600648 -0.005446 12 H 0.004635 0.000803 0.000014 -0.000192 -0.005446 0.595353 13 H 0.000565 0.005180 -0.000340 0.000020 -0.000177 -0.005578 14 H -0.000268 0.008173 0.000033 0.000004 -0.000000 -0.000015 15 C 0.000174 0.001116 0.004407 -0.000005 0.000000 -0.000000 16 C 0.000003 -0.000107 -0.001807 0.000000 0.000000 -0.000000 17 C 0.000000 -0.000007 -0.000051 0.000000 -0.000000 0.000000 18 C 0.000001 -0.000074 -0.000239 0.000000 0.000000 -0.000000 19 C -0.000255 0.003012 0.002074 0.000007 -0.000000 0.000000 20 C 0.003012 -0.055618 -0.079749 0.000206 0.000001 -0.000000 21 H 0.002074 -0.079749 -0.115435 0.002066 0.000013 0.000000 22 H 0.000007 0.000206 0.002066 -0.000009 -0.000000 0.000000 23 H -0.000000 0.000001 0.000013 -0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 0.000004 0.000033 -0.000000 -0.000000 0.000000 26 H 0.000004 0.000040 -0.000094 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000366 -0.040701 0.406953 -0.042772 0.005418 0.000357 2 C -0.009357 0.343173 -0.017488 0.009010 -0.000288 0.000013 3 C -0.043901 -0.048909 -0.007117 -0.000133 0.000003 -0.000001 4 C 0.350685 -0.014782 -0.000133 -0.000003 0.000000 -0.000000 5 C -0.045415 0.000441 0.000003 0.000000 0.000000 -0.000000 6 C 0.004655 -0.000002 -0.000001 -0.000000 -0.000000 -0.000000 7 C 0.000565 -0.000268 0.000174 0.000003 0.000000 0.000001 8 C 0.005180 0.008173 0.001116 -0.000107 -0.000007 -0.000074 9 H -0.000340 0.000033 0.004407 -0.001807 -0.000051 -0.000239 10 H 0.000020 0.000004 -0.000005 0.000000 0.000000 0.000000 11 H -0.000177 -0.000000 0.000000 0.000000 -0.000000 0.000000 12 H -0.005578 -0.000015 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.601147 0.010828 0.000010 0.000000 0.000000 0.000000 14 H 0.010828 0.622856 0.004364 -0.000148 0.000001 -0.000000 15 C 0.000010 0.004364 4.602743 0.487705 -0.015301 -0.036306 16 C 0.000000 -0.000148 0.487705 5.065771 0.509516 -0.031438 17 C 0.000000 0.000001 -0.015301 0.509516 4.873649 0.546196 18 C 0.000000 -0.000000 -0.036306 -0.031438 0.546196 4.856864 19 C -0.000000 0.000004 -0.011238 -0.052817 -0.027725 0.543430 20 C 0.000004 0.000040 0.541679 -0.051647 -0.039989 -0.032179 21 H 0.000033 -0.000094 -0.079643 0.012665 0.000801 0.005512 22 H -0.000000 -0.000000 0.003846 0.000782 0.004380 -0.043203 23 H -0.000000 0.000000 0.000919 0.004542 -0.043564 0.356491 24 H 0.000000 -0.000000 0.003328 -0.039016 0.358051 -0.042830 25 H -0.000000 -0.000023 -0.043901 0.350685 -0.045415 0.004655 26 H -0.000023 -0.010131 -0.048909 -0.014782 0.000441 -0.000002 19 20 21 22 23 24 1 C 0.008117 -0.059562 -0.027787 -0.000171 0.000008 -0.000149 2 C -0.000176 -0.016448 0.017901 -0.000003 -0.000000 0.000002 3 C 0.000174 0.001116 0.004407 -0.000005 0.000000 -0.000000 4 C 0.000003 -0.000107 -0.001807 0.000000 0.000000 -0.000000 5 C 0.000000 -0.000007 -0.000051 0.000000 -0.000000 0.000000 6 C 0.000001 -0.000074 -0.000239 0.000000 0.000000 -0.000000 7 C -0.000255 0.003012 0.002074 0.000007 -0.000000 0.000000 8 C 0.003012 -0.055618 -0.079749 0.000206 0.000001 -0.000000 9 H 0.002074 -0.079749 -0.115435 0.002066 0.000013 0.000000 10 H 0.000007 0.000206 0.002066 -0.000009 -0.000000 0.000000 11 H -0.000000 0.000001 0.000013 -0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 0.000004 0.000033 -0.000000 -0.000000 0.000000 14 H 0.000004 0.000040 -0.000094 -0.000000 0.000000 -0.000000 15 C -0.011238 0.541679 -0.079643 0.003846 0.000919 0.003328 16 C -0.052817 -0.051647 0.012665 0.000782 0.004542 -0.039016 17 C -0.027725 -0.039989 0.000801 0.004380 -0.043564 0.358051 18 C 0.543430 -0.032179 0.005512 -0.043203 0.356491 -0.042830 19 C 4.893759 0.501102 -0.032504 0.355113 -0.041786 0.004635 20 C 0.501102 5.121051 0.322877 -0.038868 0.004555 0.000803 21 H -0.032504 0.322877 0.876933 -0.011752 -0.000285 0.000014 22 H 0.355113 -0.038868 -0.011752 0.606505 -0.004788 -0.000192 23 H -0.041786 0.004555 -0.000285 -0.004788 0.600648 -0.005446 24 H 0.004635 0.000803 0.000014 -0.000192 -0.005446 0.595353 25 H 0.000565 0.005180 -0.000340 0.000020 -0.000177 -0.005578 26 H -0.000268 0.008173 0.000033 0.000004 -0.000000 -0.000015 25 26 1 C -0.009357 0.343173 2 C 0.000366 -0.040701 3 C 0.000010 0.004364 4 C 0.000000 -0.000148 5 C 0.000000 0.000001 6 C 0.000000 -0.000000 7 C -0.000000 0.000004 8 C 0.000004 0.000040 9 H 0.000033 -0.000094 10 H -0.000000 -0.000000 11 H -0.000000 0.000000 12 H 0.000000 -0.000000 13 H -0.000000 -0.000023 14 H -0.000023 -0.010131 15 C -0.043901 -0.048909 16 C 0.350685 -0.014782 17 C -0.045415 0.000441 18 C 0.004655 -0.000002 19 C 0.000565 -0.000268 20 C 0.005180 0.008173 21 H -0.000340 0.000033 22 H 0.000020 0.000004 23 H -0.000177 -0.000000 24 H -0.005578 -0.000015 25 H 0.601147 0.010828 26 H 0.010828 0.622856 Mulliken charges: 1 1 C -0.209429 2 C -0.209429 3 C 0.202794 4 C -0.206008 5 C -0.126114 6 C -0.127246 7 C -0.145228 8 C -0.135552 9 H 0.104355 10 H 0.126064 11 H 0.128869 12 H 0.131040 13 H 0.131296 14 H 0.125158 15 C 0.202794 16 C -0.206008 17 C -0.126114 18 C -0.127246 19 C -0.145228 20 C -0.135552 21 H 0.104355 22 H 0.126064 23 H 0.128869 24 H 0.131040 25 H 0.131296 26 H 0.125158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084271 2 C -0.084271 3 C 0.202794 4 C -0.074712 5 C 0.004926 6 C 0.001622 7 C -0.019164 8 C -0.031196 15 C 0.202794 16 C -0.074712 17 C 0.004926 18 C 0.001622 19 C -0.019164 20 C -0.031196 Electronic spatial extent (au): = 3435.5989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.3095 Tot= 0.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.7745 YY= -70.6340 ZZ= -72.5667 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7828 YY= 6.3577 ZZ= 4.4251 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -4.0040 XYY= -0.0000 XXY= 0.0000 XXZ= -0.2793 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.4330 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1059 YYYY= -3428.5762 ZZZZ= -796.9337 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -717.1025 XXZZ= -172.2012 YYZZ= -704.6572 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.598305627786D+02 E-N=-2.770932165240D+03 KE= 5.357063611759D+02 Symmetry A1 KE= 2.610929998162D+02 Symmetry A2 KE= 6.355759445830D+00 Symmetry B1 KE= 8.474044949301D+00 Symmetry B2 KE= 2.597835569646D+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 -0.002813040 0.000000000 -0.018329739 2 6 -0.002813040 0.000000000 0.018329739 3 6 0.009781969 0.000000000 -0.011861308 4 6 -0.000139798 -0.000000000 0.001365347 5 6 -0.001605867 -0.000000000 -0.000931146 6 6 0.002284563 -0.000000000 -0.000942469 7 6 -0.001563213 0.000000000 0.003885515 8 6 0.003676863 0.000000000 0.035185152 9 1 -0.002238071 -0.000000000 0.125277525 10 1 0.000648703 0.000000000 0.000198798 11 1 -0.000084917 -0.000000000 0.000357177 12 1 -0.000096723 -0.000000000 -0.000088374 13 1 -0.000107827 -0.000000000 0.000227835 14 1 -0.007742643 -0.000000000 -0.011559681 15 6 0.009781969 0.000000000 0.011861308 16 6 -0.000139798 0.000000000 -0.001365347 17 6 -0.001605867 -0.000000000 0.000931146 18 6 0.002284563 -0.000000000 0.000942469 19 6 -0.001563213 -0.000000000 -0.003885515 20 6 0.003676863 0.000000000 -0.035185152 21 1 -0.002238071 0.000000000 -0.125277525 22 1 0.000648703 0.000000000 -0.000198798 23 1 -0.000084917 -0.000000000 -0.000357177 24 1 -0.000096723 -0.000000000 0.000088374 25 1 -0.000107827 -0.000000000 -0.000227835 26 1 -0.007742643 -0.000000000 0.011559681 ------------------------------------------------------------------- Cartesian Forces: Max 0.125277525 RMS 0.021336426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.537195300 RMS 0.098651882 Search for a local minimum. Step number 1 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01215 0.01215 0.01744 0.01744 0.02002 Eigenvalues --- 0.02002 0.02062 0.02062 0.02072 0.02072 Eigenvalues --- 0.02090 0.02090 0.02129 0.02129 0.02134 Eigenvalues --- 0.02134 0.02149 0.02149 0.02165 0.02165 Eigenvalues --- 0.02168 0.02168 0.02769 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.23464 0.23464 0.25000 0.25000 Eigenvalues --- 0.34909 0.34909 0.35071 0.35071 0.35163 Eigenvalues --- 0.35163 0.35179 0.35179 0.35215 0.35215 Eigenvalues --- 0.35280 0.35280 0.36214 0.36214 0.41192 Eigenvalues --- 0.41192 0.41678 0.41678 0.44918 0.44918 Eigenvalues --- 0.45352 0.45352 0.46368 0.46368 0.46968 Eigenvalues --- 0.46968 0.55333 RFO step: Lambda=-1.00780477D+00 EMin= 1.21473984D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.27330460 RMS(Int)= 0.01387969 Iteration 2 RMS(Cart)= 0.19497622 RMS(Int)= 0.00439955 Iteration 3 RMS(Cart)= 0.00972518 RMS(Int)= 0.00000920 Iteration 4 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000916 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000916 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54837 0.15944 0.00000 0.03404 0.03404 2.58241 R2 2.77048 0.11542 0.00000 0.02808 0.02808 2.79856 R3 2.05824 0.00123 0.00000 0.00030 0.00030 2.05854 R4 2.77048 0.11542 0.00000 0.02808 0.02808 2.79856 R5 2.05824 0.00123 0.00000 0.00030 0.00030 2.05854 R6 2.66007 0.02450 0.00000 0.00569 0.00570 2.66577 R7 2.66298 -0.00206 0.00000 -0.00041 -0.00039 2.66259 R8 2.63303 -0.00570 0.00000 -0.00129 -0.00129 2.63174 R9 2.05560 0.00015 0.00000 0.00004 0.00004 2.05564 R10 2.63657 -0.02763 0.00000 -0.00632 -0.00634 2.63023 R11 2.05386 -0.00005 0.00000 -0.00001 -0.00001 2.05385 R12 2.64267 -0.02489 0.00000 -0.00571 -0.00573 2.63695 R13 2.05327 0.00021 0.00000 0.00005 0.00005 2.05332 R14 2.62866 0.00727 0.00000 0.00164 0.00165 2.63031 R15 2.05410 0.00059 0.00000 0.00014 0.00014 2.05425 R16 2.05222 -0.11943 0.00000 -0.02926 -0.02926 2.02297 R17 2.66007 0.02450 0.00000 0.00569 0.00570 2.66577 R18 2.66298 -0.00206 0.00000 -0.00041 -0.00039 2.66259 R19 2.63303 -0.00570 0.00000 -0.00129 -0.00129 2.63174 R20 2.05560 0.00015 0.00000 0.00004 0.00004 2.05564 R21 2.63657 -0.02763 0.00000 -0.00632 -0.00634 2.63023 R22 2.05386 -0.00005 0.00000 -0.00001 -0.00001 2.05385 R23 2.64267 -0.02489 0.00000 -0.00571 -0.00573 2.63695 R24 2.05327 0.00021 0.00000 0.00005 0.00005 2.05332 R25 2.62866 0.00727 0.00000 0.00164 0.00165 2.63031 R26 2.05410 0.00059 0.00000 0.00014 0.00014 2.05425 R27 2.05222 -0.11943 0.00000 -0.02926 -0.02926 2.02297 A1 2.35619 0.53720 0.00000 0.14583 0.14583 2.50202 A2 2.07221 -0.28286 0.00000 -0.07698 -0.07698 1.99522 A3 1.85478 -0.25434 0.00000 -0.06884 -0.06884 1.78594 A4 2.35619 0.53720 0.00000 0.14583 0.14583 2.50202 A5 2.07221 -0.28286 0.00000 -0.07698 -0.07698 1.99522 A6 1.85478 -0.25434 0.00000 -0.06884 -0.06884 1.78594 A7 2.07062 -0.21539 0.00000 -0.05710 -0.05712 2.01350 A8 2.15859 0.29773 0.00000 0.07886 0.07885 2.23743 A9 2.05398 -0.08235 0.00000 -0.02176 -0.02173 2.03226 A10 2.11880 0.05258 0.00000 0.01425 0.01426 2.13306 A11 2.07635 -0.02609 0.00000 -0.00707 -0.00707 2.06928 A12 2.08803 -0.02649 0.00000 -0.00718 -0.00719 2.08084 A13 2.09574 -0.00057 0.00000 -0.00033 -0.00035 2.09539 A14 2.08977 0.00016 0.00000 0.00013 0.00014 2.08991 A15 2.09767 0.00041 0.00000 0.00020 0.00021 2.09788 A16 2.08340 -0.02128 0.00000 -0.00602 -0.00605 2.07735 A17 2.10087 0.01033 0.00000 0.00292 0.00293 2.10381 A18 2.09891 0.01095 0.00000 0.00310 0.00311 2.10202 A19 2.10322 0.01406 0.00000 0.00366 0.00365 2.10687 A20 2.09372 -0.00738 0.00000 -0.00193 -0.00192 2.09179 A21 2.08625 -0.00669 0.00000 -0.00173 -0.00173 2.08452 A22 2.11122 0.03756 0.00000 0.01019 0.01021 2.12143 A23 2.09346 0.02010 0.00000 0.00600 0.00599 2.09946 A24 2.07850 -0.05766 0.00000 -0.01619 -0.01620 2.06230 A25 2.07062 -0.21539 0.00000 -0.05710 -0.05712 2.01350 A26 2.15859 0.29773 0.00000 0.07886 0.07885 2.23743 A27 2.05398 -0.08235 0.00000 -0.02176 -0.02173 2.03226 A28 2.11880 0.05258 0.00000 0.01425 0.01426 2.13306 A29 2.07635 -0.02609 0.00000 -0.00707 -0.00707 2.06928 A30 2.08803 -0.02649 0.00000 -0.00718 -0.00719 2.08084 A31 2.09574 -0.00057 0.00000 -0.00033 -0.00035 2.09539 A32 2.08977 0.00016 0.00000 0.00013 0.00014 2.08991 A33 2.09767 0.00041 0.00000 0.00020 0.00021 2.09788 A34 2.08340 -0.02128 0.00000 -0.00602 -0.00605 2.07735 A35 2.10087 0.01033 0.00000 0.00292 0.00293 2.10381 A36 2.09891 0.01095 0.00000 0.00310 0.00311 2.10202 A37 2.10322 0.01406 0.00000 0.00366 0.00365 2.10687 A38 2.09372 -0.00738 0.00000 -0.00193 -0.00192 2.09179 A39 2.08625 -0.00669 0.00000 -0.00173 -0.00173 2.08452 A40 2.11122 0.03756 0.00000 0.01019 0.01021 2.12143 A41 2.09346 0.02010 0.00000 0.00600 0.00599 2.09946 A42 2.07850 -0.05766 0.00000 -0.01619 -0.01620 2.06230 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D49 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.537195 0.000450 NO RMS Force 0.098652 0.000300 NO Maximum Displacement 1.664809 0.001800 NO RMS Displacement 0.461315 0.001200 NO Predicted change in Energy=-3.252743D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368454 0.000000 -0.009007 2 6 0 0.368454 -0.000000 1.357548 3 6 0 1.252351 -0.000000 2.545777 4 6 0 0.590290 -0.000000 3.791431 5 6 0 1.282275 -0.000000 5.000005 6 6 0 2.674119 -0.000000 5.006401 7 6 0 3.356729 -0.000000 3.789349 8 6 0 2.660815 -0.000000 2.583908 9 1 0 3.225571 -0.000000 1.674492 10 1 0 4.443737 -0.000000 3.778649 11 1 0 3.221931 -0.000000 5.944771 12 1 0 0.731262 -0.000000 5.936822 13 1 0 -0.497455 -0.000000 3.802259 14 1 0 -0.624226 -0.000000 1.806135 15 6 0 1.252351 0.000000 -1.197236 16 6 0 0.590290 0.000000 -2.442890 17 6 0 1.282275 0.000000 -3.651464 18 6 0 2.674119 0.000000 -3.657860 19 6 0 3.356729 0.000000 -2.440808 20 6 0 2.660815 0.000000 -1.235367 21 1 0 3.225571 0.000000 -0.325951 22 1 0 4.443737 0.000000 -2.430108 23 1 0 3.221931 0.000000 -4.596230 24 1 0 0.731262 0.000000 -4.588281 25 1 0 -0.497455 0.000000 -2.453718 26 1 0 -0.624226 0.000000 -0.457594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366555 0.000000 3 C 2.703367 1.480933 0.000000 4 C 3.806907 2.443972 1.410667 0.000000 5 C 5.091686 3.755338 2.454411 1.392657 0.000000 6 C 5.520001 4.316274 2.841847 2.412156 1.391859 7 C 4.832938 3.852719 2.444356 2.766440 2.401885 8 C 3.460943 2.599784 1.408980 2.396913 2.781708 9 H 3.316216 2.874643 2.157020 3.380258 3.851680 10 H 5.563656 4.740217 3.421245 3.853469 3.389182 11 H 6.602258 5.402310 3.928410 3.400354 2.157510 12 H 5.956887 4.593624 3.430848 2.150017 1.086849 13 H 3.908395 2.593533 2.154198 1.087799 2.145235 14 H 2.068853 1.089332 2.017080 2.327327 3.719617 15 C 1.480933 2.703367 3.743013 5.032408 6.197313 16 C 2.443972 3.806907 5.032408 6.234322 7.474994 17 C 3.755338 5.091686 6.197313 7.474994 8.651469 18 C 4.316274 5.520001 6.364475 7.735263 8.769029 19 C 3.852719 4.832938 5.412433 6.818650 7.724575 20 C 2.599784 3.460943 4.034949 5.436522 6.385940 21 H 2.874643 3.316216 3.484310 4.888512 5.669410 22 H 4.740217 5.563656 5.911377 7.318238 8.074740 23 H 5.402310 6.602258 7.408611 8.790814 9.790301 24 H 4.593624 5.956887 7.153063 8.380898 9.604105 25 H 2.593533 3.908395 5.296865 6.339171 7.663252 26 H 1.089332 2.068853 3.541437 4.419192 5.781015 6 7 8 9 10 6 C 0.000000 7 C 1.395412 0.000000 8 C 2.422530 1.391899 0.000000 9 H 3.377235 2.118920 1.070507 0.000000 10 H 2.153816 1.087061 2.146210 2.431338 0.000000 11 H 1.086571 2.159634 3.407382 4.270281 2.486945 12 H 2.154153 3.391861 3.868489 4.938525 4.294203 13 H 3.392468 3.854206 3.385123 4.288161 4.941249 14 H 4.595735 4.447599 3.375859 3.852047 5.438296 15 C 6.364475 5.412433 4.034949 3.484310 5.911377 16 C 7.735263 6.818650 5.436522 4.888512 7.318238 17 C 8.769029 7.724575 6.385940 5.669410 8.074740 18 C 8.664262 7.478427 6.241782 5.360791 7.644162 19 C 7.478427 6.230156 5.072678 4.117389 6.313733 20 C 6.241782 5.072678 3.819274 2.964157 5.321575 21 H 5.360791 4.117389 2.964157 2.000443 4.281550 22 H 7.644162 6.313733 5.321575 4.281550 6.208757 23 H 9.618245 8.386662 7.202029 6.270723 8.463534 24 H 9.789414 8.779394 7.427211 6.741209 9.153578 25 H 8.106310 7.336936 5.945784 5.559051 7.953476 26 H 6.382344 5.821041 4.476855 4.400764 6.605301 11 12 13 14 15 11 H 0.000000 12 H 2.490682 0.000000 13 H 4.292341 2.462946 0.000000 14 H 5.649888 4.347404 2.000146 0.000000 15 C 7.408611 7.153063 5.296865 3.541437 0.000000 16 C 8.790814 8.380898 6.339171 4.419192 1.410667 17 C 9.790301 9.604105 7.663252 5.781015 2.454411 18 C 9.618245 9.789414 8.106310 6.382344 2.841847 19 C 8.386662 8.779394 7.336936 5.821041 2.444356 20 C 7.202029 7.427211 5.945784 4.476855 1.408980 21 H 6.270723 6.741209 5.559051 4.400764 2.157020 22 H 8.463534 9.153578 7.953476 6.605301 3.421245 23 H 10.541001 10.823521 9.185231 7.468815 3.928410 24 H 10.823521 10.525102 8.480030 6.536505 3.430848 25 H 9.185231 8.480030 6.255978 4.261739 2.154198 26 H 7.468815 6.536505 4.261739 2.263729 2.017080 16 17 18 19 20 16 C 0.000000 17 C 1.392657 0.000000 18 C 2.412156 1.391859 0.000000 19 C 2.766440 2.401885 1.395412 0.000000 20 C 2.396913 2.781708 2.422530 1.391899 0.000000 21 H 3.380258 3.851680 3.377235 2.118920 1.070507 22 H 3.853469 3.389182 2.153816 1.087061 2.146210 23 H 3.400354 2.157510 1.086571 2.159634 3.407382 24 H 2.150017 1.086849 2.154153 3.391861 3.868489 25 H 1.087799 2.145235 3.392468 3.854206 3.385123 26 H 2.327327 3.719617 4.595735 4.447599 3.375859 21 22 23 24 25 21 H 0.000000 22 H 2.431338 0.000000 23 H 4.270281 2.486945 0.000000 24 H 4.938525 4.294203 2.490682 0.000000 25 H 4.288161 4.941249 4.292341 2.462946 0.000000 26 H 3.852047 5.438296 5.649888 4.347404 2.000146 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2V[SGV(C14H12)] Deg. of freedom 25 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.683277 1.373442 2 6 0 0.000000 -0.683277 1.373442 3 6 0 -0.000000 -1.871506 0.489545 4 6 0 -0.000000 -3.117161 1.151607 5 6 0 -0.000000 -4.325735 0.459621 6 6 0 -0.000000 -4.332131 -0.932223 7 6 0 -0.000000 -3.115078 -1.614833 8 6 0 -0.000000 -1.909637 -0.918919 9 1 0 -0.000000 -1.000221 -1.483675 10 1 0 -0.000000 -3.104378 -2.701841 11 1 0 -0.000000 -5.270501 -1.480035 12 1 0 -0.000000 -5.262551 1.010634 13 1 0 -0.000000 -3.127989 2.239352 14 1 0 -0.000000 -1.131864 2.366122 15 6 0 -0.000000 1.871506 0.489545 16 6 0 -0.000000 3.117161 1.151607 17 6 0 -0.000000 4.325735 0.459621 18 6 0 -0.000000 4.332131 -0.932223 19 6 0 -0.000000 3.115078 -1.614833 20 6 0 -0.000000 1.909637 -0.918919 21 1 0 -0.000000 1.000221 -1.483675 22 1 0 -0.000000 3.104378 -2.701841 23 1 0 -0.000000 5.270501 -1.480035 24 1 0 -0.000000 5.262551 1.010634 25 1 0 -0.000000 3.127989 2.239352 26 1 0 -0.000000 1.131864 2.366122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1176780 0.2965944 0.2601577 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 28 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 89 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 89 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.6694426934 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.95D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/515458/Gau-1639.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A2) (B1) (B1) (B2) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. 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) = -540.685516062 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0100 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 -0.001133966 -0.000000000 -0.005141798 2 6 -0.001133966 -0.000000000 0.005141798 3 6 0.008571827 -0.000000000 -0.008278922 4 6 -0.000871880 0.000000000 0.001808609 5 6 -0.003033966 0.000000000 -0.000496468 6 6 0.002149154 0.000000000 0.000275881 7 6 0.001132889 0.000000000 0.000188143 8 6 -0.003566938 -0.000000000 0.003137856 9 1 0.004198217 -0.000000000 -0.009560094 10 1 -0.000038238 -0.000000000 -0.000397409 11 1 0.000028854 0.000000000 -0.000041101 12 1 -0.000314511 0.000000000 -0.000205550 13 1 0.000149965 -0.000000000 0.000934300 14 1 -0.007271406 0.000000000 -0.013988490 15 6 0.008571827 -0.000000000 0.008278922 16 6 -0.000871880 -0.000000000 -0.001808609 17 6 -0.003033966 0.000000000 0.000496468 18 6 0.002149154 0.000000000 -0.000275881 19 6 0.001132889 0.000000000 -0.000188143 20 6 -0.003566938 -0.000000000 -0.003137856 21 1 0.004198217 -0.000000000 0.009560094 22 1 -0.000038238 -0.000000000 0.000397409 23 1 0.000028854 0.000000000 0.000041101 24 1 -0.000314511 0.000000000 0.000205550 25 1 0.000149965 -0.000000000 -0.000934300 26 1 -0.007271406 0.000000000 0.013988490 ------------------------------------------------------------------- Cartesian Forces: Max 0.013988490 RMS 0.003824940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031239021 RMS 0.006260366 Search for a local minimum. Step number 2 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.58D-02 DEPred=-3.25D-01 R= 2.02D-01 Trust test= 2.02D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01215 0.01215 0.01737 0.01737 0.02003 Eigenvalues --- 0.02003 0.02046 0.02046 0.02071 0.02071 Eigenvalues --- 0.02089 0.02089 0.02129 0.02129 0.02134 Eigenvalues --- 0.02134 0.02149 0.02149 0.02165 0.02165 Eigenvalues --- 0.02168 0.02168 0.02769 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23379 0.23455 0.24302 0.25000 0.34749 Eigenvalues --- 0.34909 0.34909 0.35071 0.35071 0.35163 Eigenvalues --- 0.35163 0.35179 0.35179 0.35215 0.35215 Eigenvalues --- 0.35280 0.35965 0.36214 0.41181 0.41244 Eigenvalues --- 0.41605 0.41606 0.44909 0.44927 0.45316 Eigenvalues --- 0.45351 0.46368 0.46369 0.46968 0.46969 Eigenvalues --- 0.54301 3.94503 RFO step: Lambda=-2.88265047D-03 EMin= 1.21473984D-02 Quartic linear search produced a step of -0.40376. Iteration 1 RMS(Cart)= 0.17091241 RMS(Int)= 0.00349042 Iteration 2 RMS(Cart)= 0.01673806 RMS(Int)= 0.00001758 Iteration 3 RMS(Cart)= 0.00004311 RMS(Int)= 0.00000382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 ClnCor: largest displacement from symmetrization is 3.84D-10 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58241 -0.02148 -0.01374 0.00856 -0.00518 2.57723 R2 2.79856 -0.00512 -0.01134 0.01317 0.00183 2.80039 R3 2.05854 0.00087 -0.00012 0.00169 0.00157 2.06011 R4 2.79856 -0.00512 -0.01134 0.01317 0.00183 2.80039 R5 2.05854 0.00087 -0.00012 0.00169 0.00157 2.06011 R6 2.66577 0.00140 -0.00230 0.00668 0.00437 2.67015 R7 2.66259 -0.00013 0.00016 -0.00061 -0.00046 2.66212 R8 2.63174 -0.00083 0.00052 -0.00213 -0.00161 2.63013 R9 2.05564 -0.00014 -0.00002 -0.00021 -0.00022 2.05542 R10 2.63023 0.00387 0.00256 -0.00046 0.00210 2.63233 R11 2.05385 -0.00002 0.00001 -0.00004 -0.00003 2.05381 R12 2.63695 0.00152 0.00231 -0.00294 -0.00062 2.63632 R13 2.05332 -0.00002 -0.00002 0.00000 -0.00002 2.05330 R14 2.63031 0.00020 -0.00066 0.00165 0.00098 2.63129 R15 2.05425 -0.00003 -0.00006 0.00005 -0.00001 2.05424 R16 2.02297 0.01034 0.01181 -0.00475 0.00706 2.03003 R17 2.66577 0.00140 -0.00230 0.00668 0.00437 2.67015 R18 2.66259 -0.00013 0.00016 -0.00061 -0.00046 2.66212 R19 2.63174 -0.00083 0.00052 -0.00213 -0.00161 2.63013 R20 2.05564 -0.00014 -0.00002 -0.00021 -0.00022 2.05542 R21 2.63023 0.00387 0.00256 -0.00046 0.00210 2.63233 R22 2.05385 -0.00002 0.00001 -0.00004 -0.00003 2.05381 R23 2.63695 0.00152 0.00231 -0.00294 -0.00062 2.63632 R24 2.05332 -0.00002 -0.00002 0.00000 -0.00002 2.05330 R25 2.63031 0.00020 -0.00066 0.00165 0.00098 2.63129 R26 2.05425 -0.00003 -0.00006 0.00005 -0.00001 2.05424 R27 2.02297 0.01034 0.01181 -0.00475 0.00706 2.03003 A1 2.50202 -0.03007 -0.05888 -0.01220 -0.07107 2.43095 A2 1.99522 -0.00117 0.03108 -0.05397 -0.02288 1.97234 A3 1.78594 0.03124 0.02780 0.06616 0.09396 1.87990 A4 2.50202 -0.03007 -0.05888 -0.01220 -0.07107 2.43095 A5 1.99522 -0.00117 0.03108 -0.05397 -0.02288 1.97234 A6 1.78594 0.03124 0.02780 0.06616 0.09396 1.87990 A7 2.01350 0.00903 0.02306 -0.01074 0.01233 2.02583 A8 2.23743 -0.01230 -0.03184 0.01498 -0.01685 2.22059 A9 2.03226 0.00327 0.00877 -0.00425 0.00451 2.03677 A10 2.13306 -0.00227 -0.00576 0.00112 -0.00464 2.12842 A11 2.06928 0.00209 0.00286 0.00297 0.00583 2.07511 A12 2.08084 0.00017 0.00290 -0.00409 -0.00119 2.07966 A13 2.09539 0.00002 0.00014 0.00067 0.00082 2.09621 A14 2.08991 -0.00039 -0.00006 -0.00175 -0.00181 2.08810 A15 2.09788 0.00038 -0.00008 0.00108 0.00099 2.09887 A16 2.07735 0.00079 0.00244 0.00008 0.00254 2.07989 A17 2.10381 -0.00035 -0.00118 0.00011 -0.00108 2.10273 A18 2.10202 -0.00044 -0.00126 -0.00020 -0.00146 2.10056 A19 2.10687 -0.00083 -0.00147 0.00000 -0.00147 2.10541 A20 2.09179 0.00082 0.00078 0.00148 0.00225 2.09404 A21 2.08452 0.00001 0.00070 -0.00148 -0.00078 2.08374 A22 2.12143 -0.00099 -0.00412 0.00237 -0.00176 2.11967 A23 2.09946 -0.00100 -0.00242 -0.00460 -0.00701 2.09244 A24 2.06230 0.00199 0.00654 0.00223 0.00877 2.07107 A25 2.01350 0.00903 0.02306 -0.01074 0.01233 2.02583 A26 2.23743 -0.01230 -0.03184 0.01498 -0.01685 2.22059 A27 2.03226 0.00327 0.00877 -0.00425 0.00451 2.03677 A28 2.13306 -0.00227 -0.00576 0.00112 -0.00464 2.12842 A29 2.06928 0.00209 0.00286 0.00297 0.00583 2.07511 A30 2.08084 0.00017 0.00290 -0.00409 -0.00119 2.07966 A31 2.09539 0.00002 0.00014 0.00067 0.00082 2.09621 A32 2.08991 -0.00039 -0.00006 -0.00175 -0.00181 2.08810 A33 2.09788 0.00038 -0.00008 0.00108 0.00099 2.09887 A34 2.07735 0.00079 0.00244 0.00008 0.00254 2.07989 A35 2.10381 -0.00035 -0.00118 0.00011 -0.00108 2.10273 A36 2.10202 -0.00044 -0.00126 -0.00020 -0.00146 2.10056 A37 2.10687 -0.00083 -0.00147 0.00000 -0.00147 2.10541 A38 2.09179 0.00082 0.00078 0.00148 0.00225 2.09404 A39 2.08452 0.00001 0.00070 -0.00148 -0.00078 2.08374 A40 2.12143 -0.00099 -0.00412 0.00237 -0.00176 2.11967 A41 2.09946 -0.00100 -0.00242 -0.00460 -0.00701 2.09244 A42 2.06230 0.00199 0.00654 0.00223 0.00877 2.07107 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D57 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.031239 0.000450 NO RMS Force 0.006260 0.000300 NO Maximum Displacement 0.658557 0.001800 NO RMS Displacement 0.185677 0.001200 NO Predicted change in Energy=-1.900810D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198891 0.000000 -0.007636 2 6 0 0.198891 0.000000 1.356177 3 6 0 1.165570 0.000000 2.479372 4 6 0 0.608674 0.000000 3.777980 5 6 0 1.403773 0.000000 4.920321 6 6 0 2.791990 0.000000 4.805341 7 6 0 3.369062 -0.000000 3.535206 8 6 0 2.571698 -0.000000 2.393698 9 1 0 3.049368 -0.000000 1.431496 10 1 0 4.451031 -0.000000 3.430155 11 1 0 3.418510 -0.000000 5.693084 12 1 0 0.935506 0.000000 5.901100 13 1 0 -0.473660 0.000000 3.885692 14 1 0 -0.804559 0.000000 1.782257 15 6 0 1.165570 0.000000 -1.130831 16 6 0 0.608674 -0.000000 -2.429439 17 6 0 1.403773 -0.000000 -3.571780 18 6 0 2.791990 -0.000000 -3.456800 19 6 0 3.369062 -0.000000 -2.186664 20 6 0 2.571698 -0.000000 -1.045157 21 1 0 3.049368 -0.000000 -0.082955 22 1 0 4.451031 -0.000000 -2.081614 23 1 0 3.418510 -0.000000 -4.344543 24 1 0 0.935506 -0.000000 -4.552559 25 1 0 -0.473660 0.000000 -2.537151 26 1 0 -0.804559 0.000000 -0.433716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363813 0.000000 3 C 2.668273 1.481903 0.000000 4 C 3.807730 2.456227 1.412981 0.000000 5 C 5.073116 3.762295 2.452544 1.391807 0.000000 6 C 5.467074 4.315193 2.838198 2.412952 1.392970 7 C 4.754126 3.846836 2.443391 2.771043 2.404352 8 C 3.375888 2.589723 1.408736 2.402020 2.783500 9 H 3.193168 2.851472 2.155630 3.385701 3.857445 10 H 5.468007 4.730970 3.420269 3.858068 3.392105 11 H 6.547072 5.401362 3.924752 3.400412 2.157853 12 H 5.954474 4.604229 3.429453 2.148129 1.086831 13 H 3.950991 2.617398 2.159817 1.087680 2.143644 14 H 2.051982 1.090164 2.089827 2.445432 3.837210 15 C 1.481903 2.668273 3.610204 4.940300 6.055839 16 C 2.456227 3.807730 4.940300 6.207419 7.392642 17 C 3.762295 5.073116 6.055839 7.392642 8.492102 18 C 4.315193 5.467074 6.154948 7.557043 8.491366 19 C 3.846836 4.754126 5.160163 6.572421 7.373711 20 C 2.589723 3.375888 3.794668 5.207313 6.078732 21 H 2.851472 3.193168 3.180286 4.567692 5.266950 22 H 4.730970 5.468007 5.621108 7.007036 7.636287 23 H 5.401362 6.547072 7.186206 8.594798 9.481396 24 H 4.604229 5.954474 7.035694 8.336948 9.484447 25 H 2.617398 3.950991 5.277555 6.407209 7.690166 26 H 1.090164 2.051982 3.516745 4.442478 5.791584 6 7 8 9 10 6 C 0.000000 7 C 1.395083 0.000000 8 C 2.421683 1.392418 0.000000 9 H 3.383647 2.127862 1.074244 0.000000 10 H 2.154890 1.087057 2.146191 2.441167 0.000000 11 H 1.086562 2.158445 3.406323 4.277546 2.487357 12 H 2.155741 3.394061 3.870271 4.944267 4.297032 13 H 3.392671 3.858672 3.391202 4.293577 4.945714 14 H 4.698319 4.526803 3.431177 3.869857 5.507885 15 C 6.154948 5.160163 3.794668 3.180286 5.621108 16 C 7.557043 6.572421 5.207313 4.567692 7.007036 17 C 8.491366 7.373711 6.078732 5.266950 7.636287 18 C 8.262140 7.015778 5.854643 4.895067 7.083965 19 C 7.015778 5.721870 4.649248 3.632257 5.720081 20 C 5.854643 4.649248 3.438855 2.522296 4.853897 21 H 4.895067 3.632257 2.522296 1.514451 3.782407 22 H 7.083965 5.720081 4.853897 3.782407 5.511770 23 H 9.171308 7.879904 6.791243 5.787823 7.842961 24 H 9.540273 8.445954 7.136358 6.346442 8.722537 25 H 8.035960 7.186099 5.795470 5.306777 7.737010 26 H 6.354752 5.759466 4.403792 4.281562 6.523092 11 12 13 14 15 11 H 0.000000 12 H 2.491702 0.000000 13 H 4.291346 2.459190 0.000000 14 H 5.755769 4.471319 2.129304 0.000000 15 C 7.186206 7.035694 5.277555 3.516745 0.000000 16 C 8.594798 8.336948 6.407209 4.442478 1.412981 17 C 9.481396 9.484447 7.690166 5.791584 2.452544 18 C 9.171308 9.540273 8.035960 6.354752 2.838198 19 C 7.879904 8.445954 7.186099 5.759466 2.443391 20 C 6.791243 7.136358 5.795470 4.403792 1.408736 21 H 5.787823 6.346442 5.306777 4.281562 2.155630 22 H 7.842961 8.722537 7.737010 6.523092 3.420269 23 H 10.037627 10.542225 9.104161 7.441236 3.924752 24 H 10.542225 10.453659 8.555106 6.569454 3.429453 25 H 9.104161 8.555106 6.422843 4.332064 2.159817 26 H 7.441236 6.569454 4.332064 2.215973 2.089827 16 17 18 19 20 16 C 0.000000 17 C 1.391807 0.000000 18 C 2.412952 1.392970 0.000000 19 C 2.771043 2.404352 1.395083 0.000000 20 C 2.402020 2.783500 2.421683 1.392418 0.000000 21 H 3.385701 3.857445 3.383647 2.127862 1.074244 22 H 3.858068 3.392105 2.154890 1.087057 2.146191 23 H 3.400412 2.157853 1.086562 2.158445 3.406323 24 H 2.148129 1.086831 2.155741 3.394061 3.870271 25 H 1.087680 2.143644 3.392671 3.858672 3.391202 26 H 2.445432 3.837210 4.698319 4.526803 3.431177 21 22 23 24 25 21 H 0.000000 22 H 2.441167 0.000000 23 H 4.277546 2.487357 0.000000 24 H 4.944267 4.297032 2.491702 0.000000 25 H 4.293577 4.945714 4.291346 2.459190 0.000000 26 H 3.869857 5.507885 5.755769 4.471319 2.129304 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2V[SGV(C14H12)] Deg. of freedom 25 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.681906 1.535154 2 6 0 0.000000 -0.681906 1.535154 3 6 0 0.000000 -1.805102 0.568475 4 6 0 0.000000 -3.103709 1.125370 5 6 0 0.000000 -4.246051 0.330272 6 6 0 0.000000 -4.131070 -1.057945 7 6 0 -0.000000 -2.860935 -1.635017 8 6 0 0.000000 -1.719427 -0.837653 9 1 0 -0.000000 -0.757226 -1.315324 10 1 0 -0.000000 -2.755885 -2.716986 11 1 0 0.000000 -5.018813 -1.684465 12 1 0 0.000000 -5.226830 0.798539 13 1 0 0.000000 -3.211422 2.207704 14 1 0 0.000000 -1.107987 2.538604 15 6 0 -0.000000 1.805102 0.568475 16 6 0 -0.000000 3.103709 1.125370 17 6 0 -0.000000 4.246051 0.330272 18 6 0 -0.000000 4.131070 -1.057945 19 6 0 -0.000000 2.860935 -1.635017 20 6 0 -0.000000 1.719427 -0.837653 21 1 0 -0.000000 0.757226 -1.315324 22 1 0 -0.000000 2.755885 -2.716986 23 1 0 -0.000000 5.018813 -1.684465 24 1 0 -0.000000 5.226830 0.798539 25 1 0 -0.000000 3.211422 2.207704 26 1 0 -0.000000 1.107987 2.538604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945895 0.3207159 0.2762903 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 28 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 89 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 89 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.3196415278 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.76D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/515458/Gau-1639.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (B1) (A2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. 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) = -540.690262743 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0100 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 0.003156076 -0.000000000 -0.003002786 2 6 0.003156076 -0.000000000 0.003002786 3 6 -0.000376047 -0.000000000 -0.006345004 4 6 -0.000347754 0.000000000 -0.000616814 5 6 -0.002459584 0.000000000 -0.000051089 6 6 0.002117290 0.000000000 0.000527725 7 6 0.000411219 0.000000000 -0.000212100 8 6 -0.002396968 -0.000000000 0.003868631 9 1 0.001857252 -0.000000000 0.002350447 10 1 -0.000053656 -0.000000000 -0.000166941 11 1 -0.000006288 0.000000000 0.000044234 12 1 -0.000071604 0.000000000 -0.000012644 13 1 0.000074018 0.000000000 -0.000104261 14 1 -0.001903954 0.000000000 -0.004610498 15 6 -0.000376047 -0.000000000 0.006345004 16 6 -0.000347754 -0.000000000 0.000616814 17 6 -0.002459584 0.000000000 0.000051089 18 6 0.002117290 0.000000000 -0.000527725 19 6 0.000411219 0.000000000 0.000212100 20 6 -0.002396968 -0.000000000 -0.003868631 21 1 0.001857252 -0.000000000 -0.002350447 22 1 -0.000053656 -0.000000000 0.000166941 23 1 -0.000006288 0.000000000 -0.000044234 24 1 -0.000071604 0.000000000 0.000012644 25 1 0.000074018 0.000000000 0.000104261 26 1 -0.001903954 0.000000000 0.004610498 ------------------------------------------------------------------- Cartesian Forces: Max 0.006345004 RMS 0.001794071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021159225 RMS 0.004116344 Search for a local minimum. Step number 3 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.75D-03 DEPred=-1.90D-02 R= 2.50D-01 Trust test= 2.50D-01 RLast= 1.74D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01215 0.01215 0.01739 0.01739 0.02003 Eigenvalues --- 0.02003 0.02019 0.02019 0.02071 0.02071 Eigenvalues --- 0.02089 0.02089 0.02129 0.02129 0.02134 Eigenvalues --- 0.02134 0.02149 0.02149 0.02165 0.02165 Eigenvalues --- 0.02168 0.02168 0.02769 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16026 0.18557 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22010 Eigenvalues --- 0.23373 0.23456 0.23755 0.25000 0.34656 Eigenvalues --- 0.34909 0.34918 0.35071 0.35071 0.35163 Eigenvalues --- 0.35163 0.35179 0.35179 0.35215 0.35215 Eigenvalues --- 0.35280 0.36214 0.36596 0.41149 0.41232 Eigenvalues --- 0.41626 0.41660 0.44926 0.44964 0.45300 Eigenvalues --- 0.45351 0.46365 0.46369 0.46965 0.46969 Eigenvalues --- 0.52874 0.90935 RFO step: Lambda=-2.89096074D-03 EMin= 1.21473984D-02 Quartic linear search produced a step of -0.19436. Iteration 1 RMS(Cart)= 0.07837957 RMS(Int)= 0.00089944 Iteration 2 RMS(Cart)= 0.00183007 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.10D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57723 -0.00233 0.00101 -0.01499 -0.01398 2.56325 R2 2.80039 -0.00136 -0.00036 -0.01093 -0.01129 2.78910 R3 2.06011 -0.00005 -0.00031 0.00029 -0.00002 2.06009 R4 2.80039 -0.00136 -0.00036 -0.01093 -0.01129 2.78910 R5 2.06011 -0.00005 -0.00031 0.00029 -0.00002 2.06009 R6 2.67015 0.00038 -0.00085 0.00019 -0.00066 2.66948 R7 2.66212 0.00052 0.00009 0.00090 0.00099 2.66312 R8 2.63013 -0.00054 0.00031 -0.00106 -0.00074 2.62939 R9 2.05542 -0.00008 0.00004 -0.00028 -0.00024 2.05518 R10 2.63233 0.00100 -0.00041 0.00433 0.00392 2.63625 R11 2.05381 0.00002 0.00001 0.00004 0.00005 2.05386 R12 2.63632 -0.00033 0.00012 0.00103 0.00115 2.63747 R13 2.05330 0.00003 0.00000 0.00006 0.00006 2.05336 R14 2.63129 0.00061 -0.00019 0.00089 0.00070 2.63199 R15 2.05424 -0.00004 0.00000 -0.00013 -0.00013 2.05411 R16 2.03003 -0.00128 -0.00137 0.00796 0.00659 2.03662 R17 2.67015 0.00038 -0.00085 0.00019 -0.00066 2.66948 R18 2.66212 0.00052 0.00009 0.00090 0.00099 2.66312 R19 2.63013 -0.00054 0.00031 -0.00106 -0.00074 2.62939 R20 2.05542 -0.00008 0.00004 -0.00028 -0.00024 2.05518 R21 2.63233 0.00100 -0.00041 0.00433 0.00392 2.63625 R22 2.05381 0.00002 0.00001 0.00004 0.00005 2.05386 R23 2.63632 -0.00033 0.00012 0.00103 0.00115 2.63747 R24 2.05330 0.00003 0.00000 0.00006 0.00006 2.05336 R25 2.63129 0.00061 -0.00019 0.00089 0.00070 2.63199 R26 2.05424 -0.00004 0.00000 -0.00013 -0.00013 2.05411 R27 2.03003 -0.00128 -0.00137 0.00796 0.00659 2.03662 A1 2.43095 0.02116 0.01381 0.00782 0.02164 2.45258 A2 1.97234 -0.01572 0.00445 -0.05506 -0.05061 1.92173 A3 1.87990 -0.00544 -0.01826 0.04724 0.02897 1.90887 A4 2.43095 0.02116 0.01381 0.00782 0.02164 2.45258 A5 1.97234 -0.01572 0.00445 -0.05506 -0.05061 1.92173 A6 1.87990 -0.00544 -0.01826 0.04724 0.02897 1.90887 A7 2.02583 -0.01121 -0.00240 -0.01501 -0.01741 2.00842 A8 2.22059 0.01404 0.00327 0.01664 0.01991 2.24050 A9 2.03677 -0.00283 -0.00088 -0.00163 -0.00250 2.03427 A10 2.12842 0.00240 0.00090 0.00241 0.00331 2.13173 A11 2.07511 -0.00130 -0.00113 -0.00016 -0.00129 2.07381 A12 2.07966 -0.00110 0.00023 -0.00225 -0.00202 2.07764 A13 2.09621 -0.00024 -0.00016 -0.00061 -0.00077 2.09545 A14 2.08810 0.00005 0.00035 -0.00068 -0.00033 2.08777 A15 2.09887 0.00019 -0.00019 0.00129 0.00109 2.09997 A16 2.07989 -0.00124 -0.00049 -0.00169 -0.00218 2.07771 A17 2.10273 0.00059 0.00021 0.00079 0.00100 2.10373 A18 2.10056 0.00065 0.00028 0.00089 0.00117 2.10174 A19 2.10541 0.00066 0.00029 0.00087 0.00116 2.10656 A20 2.09404 -0.00016 -0.00044 0.00117 0.00074 2.09478 A21 2.08374 -0.00051 0.00015 -0.00204 -0.00189 2.08185 A22 2.11967 0.00125 0.00034 0.00064 0.00098 2.12065 A23 2.09244 0.00212 0.00136 0.00680 0.00816 2.10060 A24 2.07107 -0.00337 -0.00170 -0.00744 -0.00914 2.06193 A25 2.02583 -0.01121 -0.00240 -0.01501 -0.01741 2.00842 A26 2.22059 0.01404 0.00327 0.01664 0.01991 2.24050 A27 2.03677 -0.00283 -0.00088 -0.00163 -0.00250 2.03427 A28 2.12842 0.00240 0.00090 0.00241 0.00331 2.13173 A29 2.07511 -0.00130 -0.00113 -0.00016 -0.00129 2.07381 A30 2.07966 -0.00110 0.00023 -0.00225 -0.00202 2.07764 A31 2.09621 -0.00024 -0.00016 -0.00061 -0.00077 2.09545 A32 2.08810 0.00005 0.00035 -0.00068 -0.00033 2.08777 A33 2.09887 0.00019 -0.00019 0.00129 0.00109 2.09997 A34 2.07989 -0.00124 -0.00049 -0.00169 -0.00218 2.07771 A35 2.10273 0.00059 0.00021 0.00079 0.00100 2.10373 A36 2.10056 0.00065 0.00028 0.00089 0.00117 2.10174 A37 2.10541 0.00066 0.00029 0.00087 0.00116 2.10656 A38 2.09404 -0.00016 -0.00044 0.00117 0.00074 2.09478 A39 2.08374 -0.00051 0.00015 -0.00204 -0.00189 2.08185 A40 2.11967 0.00125 0.00034 0.00064 0.00098 2.12065 A41 2.09244 0.00212 0.00136 0.00680 0.00816 2.10060 A42 2.07107 -0.00337 -0.00170 -0.00744 -0.00914 2.06193 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021159 0.000450 NO RMS Force 0.004116 0.000300 NO Maximum Displacement 0.272975 0.001800 NO RMS Displacement 0.078958 0.001200 NO Predicted change in Energy=-1.620558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270401 0.000000 -0.003937 2 6 0 0.270401 0.000000 1.352478 3 6 0 1.208757 0.000000 2.491714 4 6 0 0.601744 0.000000 3.767276 5 6 0 1.347544 0.000000 4.941929 6 6 0 2.741414 0.000000 4.884687 7 6 0 3.368361 0.000000 3.637735 8 6 0 2.617755 0.000000 2.464512 9 1 0 3.144354 -0.000000 1.524194 10 1 0 4.453514 -0.000000 3.574607 11 1 0 3.331412 0.000000 5.797149 12 1 0 0.837837 0.000000 5.901852 13 1 0 -0.483929 0.000000 3.831244 14 1 0 -0.753309 0.000000 1.727246 15 6 0 1.208757 -0.000000 -1.143173 16 6 0 0.601744 -0.000000 -2.418735 17 6 0 1.347544 -0.000000 -3.593388 18 6 0 2.741414 -0.000000 -3.536146 19 6 0 3.368361 -0.000000 -2.289194 20 6 0 2.617755 -0.000000 -1.115971 21 1 0 3.144354 -0.000000 -0.175653 22 1 0 4.453514 -0.000000 -2.226066 23 1 0 3.331412 -0.000000 -4.448608 24 1 0 0.837837 -0.000000 -4.553311 25 1 0 -0.483929 -0.000000 -2.482702 26 1 0 -0.753309 0.000000 -0.378705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356415 0.000000 3 C 2.666230 1.475930 0.000000 4 C 3.785741 2.437424 1.412630 0.000000 5 C 5.061801 3.747585 2.454143 1.391413 0.000000 6 C 5.477641 4.310732 2.841718 2.413876 1.395045 7 C 4.781122 3.849643 2.444843 2.769649 2.405125 8 C 3.406363 2.597439 1.409261 2.400311 2.784068 9 H 3.254963 2.879078 2.163939 3.390617 3.861275 10 H 5.504944 4.736696 3.420688 3.856586 3.393615 11 H 6.559145 5.396748 3.928303 3.401687 2.160355 12 H 5.932986 4.584625 3.430252 2.147593 1.086855 13 H 3.908660 2.591002 2.158593 1.087556 2.141942 14 H 2.011212 1.090153 2.105733 2.449059 3.840283 15 C 1.475930 2.666230 3.634887 4.947825 6.086685 16 C 2.437424 3.785741 4.947825 6.186010 7.398350 17 C 3.747585 5.061801 6.086685 7.398350 8.535317 18 C 4.310732 5.477641 6.219657 7.610398 8.591894 19 C 3.849643 4.781122 5.246043 6.658453 7.508185 20 C 2.597439 3.406363 3.873069 5.283029 6.189636 21 H 2.879078 3.254963 3.295661 4.691647 5.423852 22 H 4.736696 5.504944 5.725897 7.124344 7.811991 23 H 5.396748 6.559145 7.257667 8.657473 9.597808 24 H 4.584625 5.932986 7.054783 8.323936 9.508911 25 H 2.591002 3.908660 5.254522 6.343572 7.647186 26 H 1.090153 2.011212 3.476924 4.361802 5.720378 6 7 8 9 10 6 C 0.000000 7 C 1.395691 0.000000 8 C 2.423333 1.392789 0.000000 9 H 3.384565 2.125379 1.077731 0.000000 10 H 2.155828 1.086987 2.145303 2.432714 0.000000 11 H 1.086593 2.159731 3.408193 4.277048 2.489740 12 H 2.158293 3.395553 3.870842 4.948122 4.299906 13 H 3.393020 3.857147 3.389454 4.299641 4.944108 14 H 4.709833 4.542921 3.450744 3.902948 5.524830 15 C 6.219657 5.246043 3.873069 3.295661 5.725897 16 C 7.610398 6.658453 5.283029 4.691647 7.124344 17 C 8.591894 7.508185 6.189636 5.423852 7.811991 18 C 8.420834 7.201224 6.001932 5.076357 7.313966 19 C 7.201224 5.926928 4.812601 3.819961 5.963364 20 C 6.001932 4.812601 3.580482 2.692169 5.037016 21 H 5.076357 3.819961 2.692169 1.699846 3.972197 22 H 7.313966 5.963364 5.037016 3.972197 5.800673 23 H 9.351925 8.086427 6.949859 5.975730 8.101302 24 H 9.628054 8.573027 7.240024 6.500468 8.895852 25 H 8.042467 7.231866 5.839124 5.405520 7.814688 26 H 6.317941 5.754993 4.409983 4.337372 6.537559 11 12 13 14 15 11 H 0.000000 12 H 2.495772 0.000000 13 H 4.292041 2.456519 0.000000 14 H 5.766200 4.467559 2.121173 0.000000 15 C 7.257667 7.054783 5.254522 3.476924 0.000000 16 C 8.657473 8.323936 6.343572 4.361802 1.412630 17 C 9.597808 9.508911 7.647186 5.720378 2.454143 18 C 9.351925 9.628054 8.042467 6.317941 2.841718 19 C 8.086427 8.573027 7.231866 5.754993 2.444843 20 C 6.949859 7.240024 5.839124 4.409983 1.409261 21 H 5.975730 6.500468 5.405520 4.337372 2.163939 22 H 8.101302 8.895852 7.814688 6.537559 3.420688 23 H 10.245757 10.646593 9.116621 7.404466 3.928303 24 H 10.646593 10.455163 8.488099 6.478977 3.430252 25 H 9.116621 8.488099 6.313946 4.218558 2.158593 26 H 7.404466 6.478977 4.218558 2.105950 2.105733 16 17 18 19 20 16 C 0.000000 17 C 1.391413 0.000000 18 C 2.413876 1.395045 0.000000 19 C 2.769649 2.405125 1.395691 0.000000 20 C 2.400311 2.784068 2.423333 1.392789 0.000000 21 H 3.390617 3.861275 3.384565 2.125379 1.077731 22 H 3.856586 3.393615 2.155828 1.086987 2.145303 23 H 3.401687 2.160355 1.086593 2.159731 3.408193 24 H 2.147593 1.086855 2.158293 3.395553 3.870842 25 H 1.087556 2.141942 3.393020 3.857147 3.389454 26 H 2.449059 3.840283 4.709833 4.542921 3.450744 21 22 23 24 25 21 H 0.000000 22 H 2.432714 0.000000 23 H 4.277048 2.489740 0.000000 24 H 4.948122 4.299906 2.495772 0.000000 25 H 4.299641 4.944108 4.292041 2.456519 0.000000 26 H 3.902948 5.524830 5.766200 4.467559 2.121173 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2V[SGV(C14H12)] Deg. of freedom 25 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.678207 1.468468 2 6 0 0.000000 -0.678207 1.468468 3 6 0 0.000000 -1.817443 0.530113 4 6 0 0.000000 -3.093005 1.137126 5 6 0 0.000000 -4.267659 0.391326 6 6 0 -0.000000 -4.210417 -1.002545 7 6 0 -0.000000 -2.963464 -1.629492 8 6 0 -0.000000 -1.790241 -0.878885 9 1 0 -0.000000 -0.849923 -1.405484 10 1 0 -0.000000 -2.900337 -2.714644 11 1 0 -0.000000 -5.122879 -1.592543 12 1 0 0.000000 -5.227582 0.901033 13 1 0 0.000000 -3.156973 2.222798 14 1 0 0.000000 -1.052975 2.492178 15 6 0 -0.000000 1.817443 0.530113 16 6 0 -0.000000 3.093005 1.137126 17 6 0 -0.000000 4.267659 0.391326 18 6 0 -0.000000 4.210417 -1.002545 19 6 0 -0.000000 2.963464 -1.629492 20 6 0 -0.000000 1.790241 -0.878885 21 1 0 -0.000000 0.849923 -1.405484 22 1 0 -0.000000 2.900337 -2.714644 23 1 0 -0.000000 5.122879 -1.592543 24 1 0 -0.000000 5.227582 0.901033 25 1 0 -0.000000 3.156973 2.222798 26 1 0 -0.000000 1.052975 2.492178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406549 0.3121756 0.2707559 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 28 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 89 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 89 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 740.7975382801 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.85D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/515458/Gau-1639.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B1) (B2) (A1) (A2) (A2) (B1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. 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) = -540.691507080 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0100 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 0.001341801 -0.000000000 -0.005208954 2 6 0.001341801 -0.000000000 0.005208954 3 6 -0.001003322 -0.000000000 -0.002470121 4 6 0.000019294 0.000000000 0.001279779 5 6 -0.000554085 0.000000000 -0.000038368 6 6 0.000467028 0.000000000 -0.000011690 7 6 -0.000132094 0.000000000 0.000295119 8 6 -0.001631593 -0.000000000 -0.000559122 9 1 0.000616451 -0.000000000 -0.001007207 10 1 -0.000053983 -0.000000000 -0.000103026 11 1 -0.000035466 0.000000000 -0.000024985 12 1 0.000078760 0.000000000 0.000038076 13 1 0.000171395 0.000000000 -0.000124296 14 1 0.000715814 0.000000000 0.001406714 15 6 -0.001003322 -0.000000000 0.002470121 16 6 0.000019294 -0.000000000 -0.001279779 17 6 -0.000554085 0.000000000 0.000038368 18 6 0.000467028 0.000000000 0.000011690 19 6 -0.000132094 0.000000000 -0.000295119 20 6 -0.001631593 -0.000000000 0.000559122 21 1 0.000616451 -0.000000000 0.001007207 22 1 -0.000053983 -0.000000000 0.000103026 23 1 -0.000035466 0.000000000 0.000024985 24 1 0.000078760 0.000000000 -0.000038076 25 1 0.000171395 0.000000000 0.000124296 26 1 0.000715814 0.000000000 -0.001406714 ------------------------------------------------------------------- Cartesian Forces: Max 0.005208954 RMS 0.001077028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004488273 RMS 0.001043291 Search for a local minimum. Step number 4 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.24D-03 DEPred=-1.62D-03 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 5.0454D-01 3.0135D-01 Trust test= 7.68D-01 RLast= 1.00D-01 DXMaxT set to 3.01D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01215 0.01215 0.01738 0.01738 0.01996 Eigenvalues --- 0.01996 0.02003 0.02003 0.02071 0.02071 Eigenvalues --- 0.02089 0.02089 0.02129 0.02129 0.02134 Eigenvalues --- 0.02134 0.02149 0.02149 0.02165 0.02165 Eigenvalues --- 0.02168 0.02168 0.02769 0.14118 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16326 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22063 Eigenvalues --- 0.23066 0.23456 0.23722 0.25000 0.34543 Eigenvalues --- 0.34909 0.34922 0.35071 0.35074 0.35163 Eigenvalues --- 0.35164 0.35179 0.35179 0.35215 0.35215 Eigenvalues --- 0.35280 0.36214 0.37418 0.41174 0.41241 Eigenvalues --- 0.41619 0.41744 0.44927 0.45063 0.45352 Eigenvalues --- 0.45388 0.46273 0.46369 0.46968 0.46969 Eigenvalues --- 0.57800 1.10757 RFO step: Lambda=-8.45002916D-05 EMin= 1.21473984D-02 Quartic linear search produced a step of -0.18971. Iteration 1 RMS(Cart)= 0.01301802 RMS(Int)= 0.00002680 Iteration 2 RMS(Cart)= 0.00004505 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.65D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56325 0.00389 0.00265 0.00439 0.00704 2.57029 R2 2.78910 -0.00341 0.00214 -0.00776 -0.00562 2.78348 R3 2.06009 -0.00019 0.00000 -0.00038 -0.00038 2.05971 R4 2.78910 -0.00341 0.00214 -0.00776 -0.00562 2.78348 R5 2.06009 -0.00019 0.00000 -0.00038 -0.00038 2.05971 R6 2.66948 0.00088 0.00013 0.00185 0.00198 2.67146 R7 2.66312 -0.00114 -0.00019 -0.00193 -0.00212 2.66100 R8 2.62939 -0.00015 0.00014 -0.00045 -0.00031 2.62908 R9 2.05518 -0.00018 0.00004 -0.00045 -0.00040 2.05478 R10 2.63625 0.00040 -0.00074 0.00118 0.00044 2.63669 R11 2.05386 -0.00000 -0.00001 -0.00000 -0.00001 2.05385 R12 2.63747 0.00007 -0.00022 0.00000 -0.00022 2.63726 R13 2.05336 -0.00004 -0.00001 -0.00008 -0.00009 2.05328 R14 2.63199 0.00016 -0.00013 0.00046 0.00033 2.63232 R15 2.05411 -0.00005 0.00002 -0.00012 -0.00010 2.05401 R16 2.03662 0.00118 -0.00125 0.00214 0.00089 2.03750 R17 2.66948 0.00088 0.00013 0.00185 0.00198 2.67146 R18 2.66312 -0.00114 -0.00019 -0.00193 -0.00212 2.66100 R19 2.62939 -0.00015 0.00014 -0.00045 -0.00031 2.62908 R20 2.05518 -0.00018 0.00004 -0.00045 -0.00040 2.05478 R21 2.63625 0.00040 -0.00074 0.00118 0.00044 2.63669 R22 2.05386 -0.00000 -0.00001 -0.00000 -0.00001 2.05385 R23 2.63747 0.00007 -0.00022 0.00000 -0.00022 2.63726 R24 2.05336 -0.00004 -0.00001 -0.00008 -0.00009 2.05328 R25 2.63199 0.00016 -0.00013 0.00046 0.00033 2.63232 R26 2.05411 -0.00005 0.00002 -0.00012 -0.00010 2.05401 R27 2.03662 0.00118 -0.00125 0.00214 0.00089 2.03750 A1 2.45258 -0.00449 -0.00410 0.00005 -0.00405 2.44853 A2 1.92173 0.00386 0.00960 0.00176 0.01136 1.93309 A3 1.90887 0.00063 -0.00550 -0.00181 -0.00731 1.90156 A4 2.45258 -0.00449 -0.00410 0.00005 -0.00405 2.44853 A5 1.92173 0.00386 0.00960 0.00176 0.01136 1.93309 A6 1.90887 0.00063 -0.00550 -0.00181 -0.00731 1.90156 A7 2.00842 0.00212 0.00330 -0.00078 0.00252 2.01094 A8 2.24050 -0.00259 -0.00378 0.00149 -0.00229 2.23821 A9 2.03427 0.00047 0.00048 -0.00071 -0.00023 2.03403 A10 2.13173 -0.00022 -0.00063 0.00115 0.00052 2.13225 A11 2.07381 -0.00001 0.00025 -0.00113 -0.00088 2.07293 A12 2.07764 0.00023 0.00038 -0.00002 0.00037 2.07801 A13 2.09545 -0.00023 0.00015 -0.00078 -0.00064 2.09481 A14 2.08777 0.00020 0.00006 0.00073 0.00079 2.08856 A15 2.09997 0.00002 -0.00021 0.00005 -0.00016 2.09981 A16 2.07771 0.00002 0.00041 -0.00075 -0.00034 2.07737 A17 2.10373 -0.00003 -0.00019 0.00027 0.00008 2.10381 A18 2.10174 0.00001 -0.00022 0.00049 0.00026 2.10200 A19 2.10656 0.00021 -0.00022 0.00113 0.00091 2.10747 A20 2.09478 0.00001 -0.00014 0.00016 0.00002 2.09479 A21 2.08185 -0.00021 0.00036 -0.00128 -0.00092 2.08092 A22 2.12065 -0.00025 -0.00019 -0.00003 -0.00022 2.12043 A23 2.10060 0.00017 -0.00155 0.00295 0.00140 2.10201 A24 2.06193 0.00008 0.00173 -0.00292 -0.00119 2.06074 A25 2.00842 0.00212 0.00330 -0.00078 0.00252 2.01094 A26 2.24050 -0.00259 -0.00378 0.00149 -0.00229 2.23821 A27 2.03427 0.00047 0.00048 -0.00071 -0.00023 2.03403 A28 2.13173 -0.00022 -0.00063 0.00115 0.00052 2.13225 A29 2.07381 -0.00001 0.00025 -0.00113 -0.00088 2.07293 A30 2.07764 0.00023 0.00038 -0.00002 0.00037 2.07801 A31 2.09545 -0.00023 0.00015 -0.00078 -0.00064 2.09481 A32 2.08777 0.00020 0.00006 0.00073 0.00079 2.08856 A33 2.09997 0.00002 -0.00021 0.00005 -0.00016 2.09981 A34 2.07771 0.00002 0.00041 -0.00075 -0.00034 2.07737 A35 2.10373 -0.00003 -0.00019 0.00027 0.00008 2.10381 A36 2.10174 0.00001 -0.00022 0.00049 0.00026 2.10200 A37 2.10656 0.00021 -0.00022 0.00113 0.00091 2.10747 A38 2.09478 0.00001 -0.00014 0.00016 0.00002 2.09479 A39 2.08185 -0.00021 0.00036 -0.00128 -0.00092 2.08092 A40 2.12065 -0.00025 -0.00019 -0.00003 -0.00022 2.12043 A41 2.10060 0.00017 -0.00155 0.00295 0.00140 2.10201 A42 2.06193 0.00008 0.00173 -0.00292 -0.00119 2.06074 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004488 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.047730 0.001800 NO RMS Displacement 0.013025 0.001200 NO Predicted change in Energy=-1.010029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260607 0.000000 -0.005799 2 6 0 0.260607 0.000000 1.354341 3 6 0 1.201670 0.000000 2.487478 4 6 0 0.602611 0.000000 3.767952 5 6 0 1.355422 0.000000 4.937928 6 6 0 2.749108 0.000000 4.871349 7 6 0 3.367220 -0.000000 3.620121 8 6 0 2.609348 -0.000000 2.451372 9 1 0 3.131527 -0.000000 1.508056 10 1 0 4.451849 -0.000000 3.549350 11 1 0 3.345245 0.000000 5.779756 12 1 0 0.852305 0.000000 5.901316 13 1 0 -0.482468 0.000000 3.838082 14 1 0 -0.758591 0.000000 1.740642 15 6 0 1.201670 -0.000000 -1.138937 16 6 0 0.602611 -0.000000 -2.419411 17 6 0 1.355422 -0.000000 -3.589387 18 6 0 2.749108 -0.000000 -3.522808 19 6 0 3.367220 -0.000000 -2.271580 20 6 0 2.609348 -0.000000 -1.102831 21 1 0 3.131527 -0.000000 -0.159515 22 1 0 4.451849 -0.000000 -2.200809 23 1 0 3.345245 -0.000000 -4.431215 24 1 0 0.852305 -0.000000 -4.552775 25 1 0 -0.482468 0.000000 -2.489541 26 1 0 -0.758591 0.000000 -0.392101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360140 0.000000 3 C 2.664964 1.472956 0.000000 4 C 3.789217 2.437721 1.413678 0.000000 5 C 5.063503 3.747095 2.455269 1.391247 0.000000 6 C 5.475328 4.308362 2.842077 2.413491 1.395276 7 C 4.774761 3.845101 2.443866 2.768558 2.404983 8 C 3.399158 2.592309 1.408141 2.400079 2.784832 9 H 3.245603 2.875032 2.164167 3.391541 3.862457 10 H 5.495961 4.731233 3.419244 3.855440 3.393524 11 H 6.556497 5.394377 3.928614 3.401382 2.160572 12 H 5.936675 4.585312 3.431668 2.147927 1.086850 13 H 3.915046 2.592514 2.158808 1.087343 2.141846 14 H 2.022084 1.089951 2.097711 2.441896 3.832974 15 C 1.472956 2.664964 3.626415 4.943322 6.078810 16 C 2.437721 3.789217 4.943322 6.187362 7.395753 17 C 3.747095 5.063503 6.078810 7.395753 8.527315 18 C 4.308362 5.475328 6.206295 7.600173 8.574754 19 C 3.845101 4.774761 5.228598 6.642214 7.484940 20 C 2.592309 3.399158 3.856407 5.267971 6.169530 21 H 2.875032 3.245603 3.275808 4.671232 5.398006 22 H 4.731233 5.495961 5.704708 7.102305 7.781351 23 H 5.394377 6.556497 7.243151 8.645715 9.578113 24 H 4.585312 5.936675 7.048916 8.324472 9.504029 25 H 2.592514 3.915046 5.254240 6.350875 7.651479 26 H 1.089951 2.022084 3.483475 4.377089 5.733957 6 7 8 9 10 6 C 0.000000 7 C 1.395576 0.000000 8 C 2.424009 1.392962 0.000000 9 H 3.384964 2.125175 1.078201 0.000000 10 H 2.155691 1.086935 2.144845 2.431076 0.000000 11 H 1.086547 2.159747 3.408766 4.277044 2.489836 12 H 2.158401 3.395386 3.871603 4.949302 4.299821 13 H 3.392747 3.855853 3.388554 4.299999 4.942757 14 H 4.701626 4.533735 3.442115 3.897066 5.515443 15 C 6.206295 5.228598 3.856407 3.275808 5.704708 16 C 7.600173 6.642214 5.267971 4.671232 7.102305 17 C 8.574754 7.484940 6.169530 5.398006 7.781351 18 C 8.394156 7.169623 5.975814 5.045377 7.274251 19 C 7.169623 5.891701 4.783372 3.786977 5.921118 20 C 5.975814 4.783372 3.554203 2.662593 5.003758 21 H 5.045377 3.786977 2.662593 1.667571 3.936867 22 H 7.274251 5.921118 5.003758 3.936867 5.750158 23 H 9.321646 8.051366 6.921817 5.943115 8.056922 24 H 9.613114 8.551083 7.221168 6.475224 8.865728 25 H 8.039016 7.221362 5.828546 5.389039 7.798441 26 H 6.325176 5.755019 4.407761 4.329390 6.533277 11 12 13 14 15 11 H 0.000000 12 H 2.495903 0.000000 13 H 4.292027 2.457347 0.000000 14 H 5.758118 4.461636 2.115537 0.000000 15 C 7.243151 7.048916 5.254240 3.483475 0.000000 16 C 8.645715 8.324472 6.350875 4.377089 1.413678 17 C 9.578113 9.504029 7.651479 5.733957 2.455269 18 C 9.321646 9.613114 8.039016 6.325176 2.842077 19 C 8.051366 8.551083 7.221362 5.755019 2.443866 20 C 6.921817 7.221168 5.828546 4.407761 1.408141 21 H 5.943115 6.475224 5.389039 4.329390 2.164167 22 H 8.056922 8.865728 7.798441 6.533277 3.419244 23 H 10.210972 10.629014 9.112226 7.411700 3.928614 24 H 10.629014 10.454090 8.496357 6.496312 3.431668 25 H 9.112226 8.496357 6.327622 4.239185 2.158808 26 H 7.411700 6.496312 4.239185 2.132742 2.097711 16 17 18 19 20 16 C 0.000000 17 C 1.391247 0.000000 18 C 2.413491 1.395276 0.000000 19 C 2.768558 2.404983 1.395576 0.000000 20 C 2.400079 2.784832 2.424009 1.392962 0.000000 21 H 3.391541 3.862457 3.384964 2.125175 1.078201 22 H 3.855440 3.393524 2.155691 1.086935 2.144845 23 H 3.401382 2.160572 1.086547 2.159747 3.408766 24 H 2.147927 1.086850 2.158401 3.395386 3.871603 25 H 1.087343 2.141846 3.392747 3.855853 3.388554 26 H 2.441896 3.832974 4.701626 4.533735 3.442115 21 22 23 24 25 21 H 0.000000 22 H 2.431076 0.000000 23 H 4.277044 2.489836 0.000000 24 H 4.949302 4.299821 2.495903 0.000000 25 H 4.299999 4.942757 4.292027 2.457347 0.000000 26 H 3.897066 5.515443 5.758118 4.461636 2.115537 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2V[SGV(C14H12)] Deg. of freedom 25 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.680070 1.477222 2 6 0 0.000000 -0.680070 1.477222 3 6 0 0.000000 -1.813208 0.536159 4 6 0 0.000000 -3.093681 1.135218 5 6 0 0.000000 -4.263657 0.382407 6 6 0 0.000000 -4.197078 -1.011280 7 6 0 0.000000 -2.945851 -1.629391 8 6 0 0.000000 -1.777102 -0.871519 9 1 0 -0.000000 -0.833785 -1.393699 10 1 0 0.000000 -2.875079 -2.714020 11 1 0 0.000000 -5.105486 -1.607416 12 1 0 0.000000 -5.227045 0.885524 13 1 0 0.000000 -3.163811 2.220297 14 1 0 0.000000 -1.066371 2.496420 15 6 0 -0.000000 1.813208 0.536159 16 6 0 -0.000000 3.093681 1.135218 17 6 0 -0.000000 4.263657 0.382407 18 6 0 -0.000000 4.197078 -1.011280 19 6 0 -0.000000 2.945851 -1.629391 20 6 0 -0.000000 1.777102 -0.871519 21 1 0 -0.000000 0.833785 -1.393699 22 1 0 -0.000000 2.875079 -2.714020 23 1 0 -0.000000 5.105486 -1.607416 24 1 0 -0.000000 5.227045 0.885524 25 1 0 -0.000000 3.163811 2.220297 26 1 0 -0.000000 1.066371 2.496420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0357585 0.3137096 0.2718219 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 28 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 89 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 89 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 741.3959669066 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.83D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/515458/Gau-1639.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (A2) (B1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. 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) = -540.691622767 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0100 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 0.000399654 -0.000000000 -0.001265406 2 6 0.000399654 -0.000000000 0.001265406 3 6 -0.000355600 -0.000000000 -0.001316979 4 6 0.000186309 0.000000000 0.000749185 5 6 -0.000437728 0.000000000 -0.000204979 6 6 0.000389647 0.000000000 -0.000101822 7 6 0.000034110 0.000000000 0.000275071 8 6 -0.000381276 -0.000000000 -0.000124758 9 1 0.000235929 -0.000000000 -0.000063297 10 1 0.000007149 -0.000000000 -0.000036930 11 1 -0.000011964 0.000000000 -0.000011450 12 1 0.000021452 0.000000000 -0.000003608 13 1 -0.000005596 0.000000000 -0.000066329 14 1 -0.000082086 0.000000000 -0.000308899 15 6 -0.000355600 -0.000000000 0.001316979 16 6 0.000186309 -0.000000000 -0.000749185 17 6 -0.000437728 0.000000000 0.000204979 18 6 0.000389647 0.000000000 0.000101822 19 6 0.000034110 0.000000000 -0.000275071 20 6 -0.000381276 -0.000000000 0.000124758 21 1 0.000235929 -0.000000000 0.000063297 22 1 0.000007149 -0.000000000 0.000036930 23 1 -0.000011964 0.000000000 0.000011450 24 1 0.000021452 0.000000000 0.000003608 25 1 -0.000005596 0.000000000 0.000066329 26 1 -0.000082086 0.000000000 0.000308899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316979 RMS 0.000358767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899793 RMS 0.000204696 Search for a local minimum. Step number 5 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.16D-04 DEPred=-1.01D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0681D-01 7.1547D-02 Trust test= 1.15D+00 RLast= 2.38D-02 DXMaxT set to 3.01D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01215 0.01215 0.01738 0.01738 0.02001 Eigenvalues --- 0.02001 0.02003 0.02003 0.02071 0.02071 Eigenvalues --- 0.02089 0.02089 0.02129 0.02129 0.02134 Eigenvalues --- 0.02134 0.02149 0.02149 0.02165 0.02165 Eigenvalues --- 0.02168 0.02168 0.02769 0.14495 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16304 Eigenvalues --- 0.21970 0.22000 0.22000 0.22000 0.22023 Eigenvalues --- 0.22558 0.23456 0.23628 0.25000 0.34085 Eigenvalues --- 0.34909 0.34934 0.35008 0.35071 0.35082 Eigenvalues --- 0.35163 0.35167 0.35179 0.35185 0.35215 Eigenvalues --- 0.35225 0.35280 0.36214 0.41242 0.41412 Eigenvalues --- 0.41618 0.41897 0.44927 0.45022 0.45352 Eigenvalues --- 0.45431 0.46025 0.46369 0.46967 0.46969 Eigenvalues --- 0.57932 1.04929 RFO step: Lambda=-1.68765402D-05 EMin= 1.21473984D-02 Quartic linear search produced a step of 0.07452. Iteration 1 RMS(Cart)= 0.00342299 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.61D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57029 0.00005 0.00052 0.00041 0.00093 2.57123 R2 2.78348 -0.00090 -0.00042 -0.00296 -0.00338 2.78010 R3 2.05971 -0.00003 -0.00003 -0.00012 -0.00015 2.05956 R4 2.78348 -0.00090 -0.00042 -0.00296 -0.00338 2.78010 R5 2.05971 -0.00003 -0.00003 -0.00012 -0.00015 2.05956 R6 2.67146 0.00042 0.00015 0.00118 0.00133 2.67279 R7 2.66100 -0.00001 -0.00016 -0.00002 -0.00017 2.66083 R8 2.62908 -0.00024 -0.00002 -0.00062 -0.00065 2.62843 R9 2.05478 0.00000 -0.00003 -0.00001 -0.00004 2.05474 R10 2.63669 0.00028 0.00003 0.00072 0.00075 2.63744 R11 2.05385 -0.00001 -0.00000 -0.00004 -0.00004 2.05381 R12 2.63726 -0.00016 -0.00002 -0.00046 -0.00048 2.63678 R13 2.05328 -0.00002 -0.00001 -0.00005 -0.00006 2.05322 R14 2.63232 0.00017 0.00002 0.00046 0.00049 2.63280 R15 2.05401 0.00001 -0.00001 0.00002 0.00002 2.05403 R16 2.03750 0.00017 0.00007 0.00030 0.00037 2.03787 R17 2.67146 0.00042 0.00015 0.00118 0.00133 2.67279 R18 2.66100 -0.00001 -0.00016 -0.00002 -0.00017 2.66083 R19 2.62908 -0.00024 -0.00002 -0.00062 -0.00065 2.62843 R20 2.05478 0.00000 -0.00003 -0.00001 -0.00004 2.05474 R21 2.63669 0.00028 0.00003 0.00072 0.00075 2.63744 R22 2.05385 -0.00001 -0.00000 -0.00004 -0.00004 2.05381 R23 2.63726 -0.00016 -0.00002 -0.00046 -0.00048 2.63678 R24 2.05328 -0.00002 -0.00001 -0.00005 -0.00006 2.05322 R25 2.63232 0.00017 0.00002 0.00046 0.00049 2.63280 R26 2.05401 0.00001 -0.00001 0.00002 0.00002 2.05403 R27 2.03750 0.00017 0.00007 0.00030 0.00037 2.03787 A1 2.44853 -0.00081 -0.00030 -0.00134 -0.00164 2.44689 A2 1.93309 0.00008 0.00085 -0.00276 -0.00191 1.93118 A3 1.90156 0.00073 -0.00054 0.00410 0.00355 1.90512 A4 2.44853 -0.00081 -0.00030 -0.00134 -0.00164 2.44689 A5 1.93309 0.00008 0.00085 -0.00276 -0.00191 1.93118 A6 1.90156 0.00073 -0.00054 0.00410 0.00355 1.90512 A7 2.01094 0.00037 0.00019 0.00014 0.00033 2.01127 A8 2.23821 -0.00023 -0.00017 0.00086 0.00069 2.23890 A9 2.03403 -0.00014 -0.00002 -0.00100 -0.00102 2.03302 A10 2.13225 0.00006 0.00004 0.00066 0.00070 2.13295 A11 2.07293 -0.00010 -0.00007 -0.00083 -0.00090 2.07203 A12 2.07801 0.00004 0.00003 0.00017 0.00020 2.07821 A13 2.09481 0.00001 -0.00005 -0.00001 -0.00006 2.09475 A14 2.08856 0.00001 0.00006 0.00012 0.00018 2.08874 A15 2.09981 -0.00002 -0.00001 -0.00011 -0.00012 2.09969 A16 2.07737 -0.00003 -0.00003 -0.00037 -0.00039 2.07698 A17 2.10381 0.00001 0.00001 0.00015 0.00016 2.10397 A18 2.10200 0.00002 0.00002 0.00022 0.00024 2.10224 A19 2.10747 0.00005 0.00007 0.00032 0.00039 2.10786 A20 2.09479 0.00001 0.00000 0.00016 0.00016 2.09495 A21 2.08092 -0.00006 -0.00007 -0.00048 -0.00055 2.08037 A22 2.12043 0.00005 -0.00002 0.00040 0.00038 2.12082 A23 2.10201 0.00016 0.00010 0.00154 0.00165 2.10366 A24 2.06074 -0.00020 -0.00009 -0.00194 -0.00203 2.05871 A25 2.01094 0.00037 0.00019 0.00014 0.00033 2.01127 A26 2.23821 -0.00023 -0.00017 0.00086 0.00069 2.23890 A27 2.03403 -0.00014 -0.00002 -0.00100 -0.00102 2.03302 A28 2.13225 0.00006 0.00004 0.00066 0.00070 2.13295 A29 2.07293 -0.00010 -0.00007 -0.00083 -0.00090 2.07203 A30 2.07801 0.00004 0.00003 0.00017 0.00020 2.07821 A31 2.09481 0.00001 -0.00005 -0.00001 -0.00006 2.09475 A32 2.08856 0.00001 0.00006 0.00012 0.00018 2.08874 A33 2.09981 -0.00002 -0.00001 -0.00011 -0.00012 2.09969 A34 2.07737 -0.00003 -0.00003 -0.00037 -0.00039 2.07698 A35 2.10381 0.00001 0.00001 0.00015 0.00016 2.10397 A36 2.10200 0.00002 0.00002 0.00022 0.00024 2.10224 A37 2.10747 0.00005 0.00007 0.00032 0.00039 2.10786 A38 2.09479 0.00001 0.00000 0.00016 0.00016 2.09495 A39 2.08092 -0.00006 -0.00007 -0.00048 -0.00055 2.08037 A40 2.12043 0.00005 -0.00002 0.00040 0.00038 2.12082 A41 2.10201 0.00016 0.00010 0.00154 0.00165 2.10366 A42 2.06074 -0.00020 -0.00009 -0.00194 -0.00203 2.05871 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000900 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.012955 0.001800 NO RMS Displacement 0.003424 0.001200 NO Predicted change in Energy=-8.992701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258089 0.000000 -0.006047 2 6 0 0.258089 0.000000 1.354588 3 6 0 1.199865 0.000000 2.484805 4 6 0 0.603034 0.000000 3.767096 5 6 0 1.357149 0.000000 4.935826 6 6 0 2.751144 0.000000 4.867374 7 6 0 3.366988 0.000000 3.615310 8 6 0 2.607416 0.000000 2.447358 9 1 0 3.130343 -0.000000 1.504234 10 1 0 4.451491 -0.000000 3.542495 11 1 0 3.348613 0.000000 5.774870 12 1 0 0.855440 0.000000 5.899924 13 1 0 -0.481946 0.000000 3.838387 14 1 0 -0.761773 0.000000 1.738911 15 6 0 1.199865 -0.000000 -1.136264 16 6 0 0.603034 -0.000000 -2.418555 17 6 0 1.357149 -0.000000 -3.587285 18 6 0 2.751144 -0.000000 -3.518833 19 6 0 3.366988 -0.000000 -2.266769 20 6 0 2.607416 -0.000000 -1.098817 21 1 0 3.130343 -0.000000 -0.155693 22 1 0 4.451491 -0.000000 -2.193953 23 1 0 3.348613 -0.000000 -4.426329 24 1 0 0.855440 -0.000000 -4.551382 25 1 0 -0.481946 -0.000000 -2.489845 26 1 0 -0.761773 0.000000 -0.390370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360634 0.000000 3 C 2.662947 1.471168 0.000000 4 C 3.788877 2.437044 1.414382 0.000000 5 C 5.062612 3.746091 2.456062 1.390906 0.000000 6 C 5.474080 4.307551 2.843079 2.413501 1.395675 7 C 4.772785 3.843972 2.444271 2.768118 2.404832 8 C 3.396841 2.591039 1.408048 2.399844 2.784895 9 H 3.245118 2.876150 2.165240 3.392320 3.862647 10 H 5.493338 4.729858 3.419324 3.855005 3.393571 11 H 6.555177 5.393537 3.929586 3.401376 2.161001 12 H 5.936102 4.584420 3.432443 2.147711 1.086828 13 H 3.915012 2.591700 2.158859 1.087320 2.141645 14 H 2.021137 1.089872 2.098662 2.444633 3.835374 15 C 1.471168 2.662947 3.621069 4.939549 6.074127 16 C 2.437044 3.788877 4.939549 6.185650 7.392943 17 C 3.746091 5.062612 6.074127 7.392943 8.523111 18 C 4.307551 5.474080 6.200817 7.595994 8.568808 19 C 3.843972 4.772785 5.222440 6.636788 7.477755 20 C 2.591039 3.396841 3.850135 5.262570 6.162798 21 H 2.876150 3.245118 3.270928 4.666429 5.391454 22 H 4.729858 5.493338 5.697706 7.095402 7.772304 23 H 5.393537 6.555177 7.237465 8.641205 9.571619 24 H 4.584420 5.936102 7.044612 8.322307 9.500465 25 H 2.591700 3.915012 5.251251 6.350314 7.650024 26 H 1.089872 2.021137 3.480611 4.375753 5.732206 6 7 8 9 10 6 C 0.000000 7 C 1.395324 0.000000 8 C 2.424281 1.393220 0.000000 9 H 3.384450 2.124298 1.078395 0.000000 10 H 2.155571 1.086945 2.144746 2.428979 0.000000 11 H 1.086517 2.159639 3.409064 4.276211 2.489948 12 H 2.158669 3.395193 3.871644 4.949472 4.299890 13 H 3.392888 3.855393 3.388085 4.300803 4.942302 14 H 4.704027 4.535145 3.442866 3.899184 5.516433 15 C 6.200817 5.222440 3.850135 3.270928 5.697706 16 C 7.595994 6.636788 5.262570 4.666429 7.095402 17 C 8.568808 7.477755 6.162798 5.391454 7.772304 18 C 8.386207 7.160674 5.967922 5.037359 7.263162 19 C 7.160674 5.882079 4.774928 3.778420 5.909627 20 C 5.967922 4.774928 3.546174 2.655056 4.994235 21 H 5.037359 3.778420 2.655056 1.659926 3.927088 22 H 7.263162 5.909627 4.994235 3.927088 5.736448 23 H 9.312889 8.041660 6.913534 5.934578 8.044781 24 H 9.607636 8.544164 7.214692 6.468823 8.856773 25 H 8.036265 7.217147 5.824099 5.385286 7.792812 26 H 6.323326 5.752576 4.405012 4.328751 6.530355 11 12 13 14 15 11 H 0.000000 12 H 2.496307 0.000000 13 H 4.292220 2.457343 0.000000 14 H 5.760577 4.464236 2.118042 0.000000 15 C 7.237465 7.044612 5.251251 3.480611 0.000000 16 C 8.641205 8.322307 6.350314 4.375753 1.414382 17 C 9.571619 9.500465 7.650024 5.732206 2.456062 18 C 9.312889 9.607636 8.036265 6.323326 2.843079 19 C 8.041660 8.544164 7.217147 5.752576 2.444271 20 C 6.913534 7.214692 5.824099 4.405012 1.408048 21 H 5.934578 6.468823 5.385286 4.328751 2.165240 22 H 8.044781 8.856773 7.792812 6.530355 3.419324 23 H 10.201200 10.622966 9.109265 7.409822 3.929586 24 H 10.622966 10.451306 8.495694 6.494857 3.432443 25 H 9.109265 8.495694 6.328232 4.238004 2.158859 26 H 7.409822 6.494857 4.238004 2.129280 2.098662 16 17 18 19 20 16 C 0.000000 17 C 1.390906 0.000000 18 C 2.413501 1.395675 0.000000 19 C 2.768118 2.404832 1.395324 0.000000 20 C 2.399844 2.784895 2.424281 1.393220 0.000000 21 H 3.392320 3.862647 3.384450 2.124298 1.078395 22 H 3.855005 3.393571 2.155571 1.086945 2.144746 23 H 3.401376 2.161001 1.086517 2.159639 3.409064 24 H 2.147711 1.086828 2.158669 3.395193 3.871644 25 H 1.087320 2.141645 3.392888 3.855393 3.388085 26 H 2.444633 3.835374 4.704027 4.535145 3.442866 21 22 23 24 25 21 H 0.000000 22 H 2.428979 0.000000 23 H 4.276211 2.489948 0.000000 24 H 4.949472 4.299890 2.496307 0.000000 25 H 4.300803 4.942302 4.292220 2.457343 0.000000 26 H 3.899184 5.516433 5.760577 4.464236 2.118042 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2V[SGV(C14H12)] Deg. of freedom 25 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.680317 1.479501 2 6 0 0.000000 -0.680317 1.479501 3 6 0 0.000000 -1.810534 0.537724 4 6 0 0.000000 -3.092825 1.134555 5 6 0 0.000000 -4.261555 0.380440 6 6 0 0.000000 -4.193103 -1.013555 7 6 0 0.000000 -2.941039 -1.629399 8 6 0 0.000000 -1.773087 -0.869827 9 1 0 0.000000 -0.829963 -1.392754 10 1 0 0.000000 -2.868224 -2.713902 11 1 0 0.000000 -5.100600 -1.611024 12 1 0 0.000000 -5.225653 0.882149 13 1 0 0.000000 -3.164116 2.219535 14 1 0 0.000000 -1.064640 2.499362 15 6 0 -0.000000 1.810534 0.537724 16 6 0 -0.000000 3.092825 1.134555 17 6 0 -0.000000 4.261555 0.380440 18 6 0 -0.000000 4.193103 -1.013555 19 6 0 -0.000000 2.941039 -1.629399 20 6 0 -0.000000 1.773087 -0.869827 21 1 0 -0.000000 0.829963 -1.392754 22 1 0 -0.000000 2.868224 -2.713902 23 1 0 -0.000000 5.100600 -1.611024 24 1 0 -0.000000 5.225653 0.882149 25 1 0 -0.000000 3.164116 2.219535 26 1 0 -0.000000 1.064640 2.499362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0341365 0.3142615 0.2722072 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 28 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 89 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 89 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 741.6146389140 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.83D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/515458/Gau-1639.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B1) (B2) (A2) (A1) (A2) (B1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. 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) = -540.691631375 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0100 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 -0.000013800 -0.000000000 -0.000047277 2 6 -0.000013800 -0.000000000 0.000047277 3 6 -0.000056392 -0.000000000 -0.000126999 4 6 0.000122817 0.000000000 0.000284318 5 6 -0.000108859 0.000000000 -0.000113617 6 6 0.000095610 0.000000000 -0.000062970 7 6 -0.000007530 0.000000000 0.000135926 8 6 0.000012056 -0.000000000 -0.000076459 9 1 -0.000024511 -0.000000000 0.000142600 10 1 0.000004343 -0.000000000 -0.000017569 11 1 -0.000013556 0.000000000 0.000007052 12 1 0.000004155 0.000000000 0.000002360 13 1 -0.000029363 0.000000000 -0.000031492 14 1 0.000015030 0.000000000 0.000054475 15 6 -0.000056392 -0.000000000 0.000126999 16 6 0.000122817 -0.000000000 -0.000284318 17 6 -0.000108859 0.000000000 0.000113617 18 6 0.000095610 0.000000000 0.000062970 19 6 -0.000007530 0.000000000 -0.000135926 20 6 0.000012056 -0.000000000 0.000076459 21 1 -0.000024511 -0.000000000 -0.000142600 22 1 0.000004343 -0.000000000 0.000017569 23 1 -0.000013556 0.000000000 -0.000007052 24 1 0.000004155 0.000000000 -0.000002360 25 1 -0.000029363 0.000000000 0.000031492 26 1 0.000015030 0.000000000 -0.000054475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284318 RMS 0.000072785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283115 RMS 0.000068697 Search for a local minimum. Step number 6 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.61D-06 DEPred=-8.99D-06 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 9.48D-03 DXNew= 5.0681D-01 2.8447D-02 Trust test= 9.57D-01 RLast= 9.48D-03 DXMaxT set to 3.01D-01 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.01215 0.01215 0.01737 0.01737 0.01999 Eigenvalues --- 0.01999 0.02003 0.02003 0.02070 0.02070 Eigenvalues --- 0.02089 0.02089 0.02129 0.02129 0.02134 Eigenvalues --- 0.02134 0.02149 0.02149 0.02165 0.02165 Eigenvalues --- 0.02168 0.02168 0.02769 0.14037 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16017 0.16638 Eigenvalues --- 0.21401 0.22000 0.22000 0.22000 0.22009 Eigenvalues --- 0.22287 0.23242 0.23455 0.25000 0.33464 Eigenvalues --- 0.34892 0.34909 0.35047 0.35071 0.35131 Eigenvalues --- 0.35163 0.35173 0.35179 0.35195 0.35215 Eigenvalues --- 0.35250 0.35280 0.36214 0.41245 0.41615 Eigenvalues --- 0.41680 0.42173 0.44928 0.44998 0.45352 Eigenvalues --- 0.45499 0.45885 0.46369 0.46969 0.46990 Eigenvalues --- 0.57867 1.13470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-8.94491256D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01795 -0.01795 Iteration 1 RMS(Cart)= 0.00062643 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.57D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57123 0.00024 0.00002 0.00033 0.00034 2.57157 R2 2.78010 0.00011 -0.00006 0.00013 0.00007 2.78017 R3 2.05956 0.00001 -0.00000 0.00001 0.00001 2.05957 R4 2.78010 0.00011 -0.00006 0.00013 0.00007 2.78017 R5 2.05956 0.00001 -0.00000 0.00001 0.00001 2.05957 R6 2.67279 0.00014 0.00002 0.00032 0.00034 2.67314 R7 2.66083 0.00004 -0.00000 0.00009 0.00008 2.66091 R8 2.62843 -0.00012 -0.00001 -0.00027 -0.00028 2.62815 R9 2.05474 0.00003 -0.00000 0.00007 0.00007 2.05481 R10 2.63744 0.00002 0.00001 0.00007 0.00009 2.63753 R11 2.05381 0.00000 -0.00000 -0.00000 -0.00000 2.05381 R12 2.63678 -0.00009 -0.00001 -0.00018 -0.00019 2.63659 R13 2.05322 -0.00000 -0.00000 -0.00001 -0.00001 2.05321 R14 2.63280 0.00007 0.00001 0.00015 0.00015 2.63296 R15 2.05403 0.00001 0.00000 0.00002 0.00002 2.05404 R16 2.03787 -0.00014 0.00001 -0.00023 -0.00022 2.03765 R17 2.67279 0.00014 0.00002 0.00032 0.00034 2.67314 R18 2.66083 0.00004 -0.00000 0.00009 0.00008 2.66091 R19 2.62843 -0.00012 -0.00001 -0.00027 -0.00028 2.62815 R20 2.05474 0.00003 -0.00000 0.00007 0.00007 2.05481 R21 2.63744 0.00002 0.00001 0.00007 0.00009 2.63753 R22 2.05381 0.00000 -0.00000 -0.00000 -0.00000 2.05381 R23 2.63678 -0.00009 -0.00001 -0.00018 -0.00019 2.63659 R24 2.05322 -0.00000 -0.00000 -0.00001 -0.00001 2.05321 R25 2.63280 0.00007 0.00001 0.00015 0.00015 2.63296 R26 2.05403 0.00001 0.00000 0.00002 0.00002 2.05404 R27 2.03787 -0.00014 0.00001 -0.00023 -0.00022 2.03765 A1 2.44689 0.00028 -0.00003 0.00020 0.00017 2.44706 A2 1.93118 -0.00008 -0.00003 0.00025 0.00022 1.93140 A3 1.90512 -0.00020 0.00006 -0.00045 -0.00039 1.90473 A4 2.44689 0.00028 -0.00003 0.00020 0.00017 2.44706 A5 1.93118 -0.00008 -0.00003 0.00025 0.00022 1.93140 A6 1.90512 -0.00020 0.00006 -0.00045 -0.00039 1.90473 A7 2.01127 -0.00005 0.00001 0.00020 0.00020 2.01148 A8 2.23890 0.00017 0.00001 0.00015 0.00016 2.23906 A9 2.03302 -0.00012 -0.00002 -0.00035 -0.00036 2.03265 A10 2.13295 0.00007 0.00001 0.00020 0.00021 2.13316 A11 2.07203 -0.00007 -0.00002 -0.00031 -0.00033 2.07170 A12 2.07821 0.00000 0.00000 0.00011 0.00011 2.07832 A13 2.09475 0.00002 -0.00000 0.00005 0.00005 2.09480 A14 2.08874 -0.00001 0.00000 0.00001 0.00001 2.08875 A15 2.09969 -0.00002 -0.00000 -0.00006 -0.00006 2.09963 A16 2.07698 -0.00002 -0.00001 -0.00008 -0.00009 2.07689 A17 2.10397 -0.00001 0.00000 -0.00005 -0.00005 2.10392 A18 2.10224 0.00002 0.00000 0.00013 0.00014 2.10238 A19 2.10786 0.00002 0.00001 0.00006 0.00006 2.10792 A20 2.09495 0.00001 0.00000 0.00008 0.00009 2.09504 A21 2.08037 -0.00003 -0.00001 -0.00014 -0.00015 2.08022 A22 2.12082 0.00003 0.00001 0.00012 0.00013 2.12095 A23 2.10366 0.00003 0.00003 0.00015 0.00018 2.10384 A24 2.05871 -0.00007 -0.00004 -0.00028 -0.00031 2.05840 A25 2.01127 -0.00005 0.00001 0.00020 0.00020 2.01148 A26 2.23890 0.00017 0.00001 0.00015 0.00016 2.23906 A27 2.03302 -0.00012 -0.00002 -0.00035 -0.00036 2.03265 A28 2.13295 0.00007 0.00001 0.00020 0.00021 2.13316 A29 2.07203 -0.00007 -0.00002 -0.00031 -0.00033 2.07170 A30 2.07821 0.00000 0.00000 0.00011 0.00011 2.07832 A31 2.09475 0.00002 -0.00000 0.00005 0.00005 2.09480 A32 2.08874 -0.00001 0.00000 0.00001 0.00001 2.08875 A33 2.09969 -0.00002 -0.00000 -0.00006 -0.00006 2.09963 A34 2.07698 -0.00002 -0.00001 -0.00008 -0.00009 2.07689 A35 2.10397 -0.00001 0.00000 -0.00005 -0.00005 2.10392 A36 2.10224 0.00002 0.00000 0.00013 0.00014 2.10238 A37 2.10786 0.00002 0.00001 0.00006 0.00006 2.10792 A38 2.09495 0.00001 0.00000 0.00008 0.00009 2.09504 A39 2.08037 -0.00003 -0.00001 -0.00014 -0.00015 2.08022 A40 2.12082 0.00003 0.00001 0.00012 0.00013 2.12095 A41 2.10366 0.00003 0.00003 0.00015 0.00018 2.10384 A42 2.05871 -0.00007 -0.00004 -0.00028 -0.00031 2.05840 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.002110 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-4.472453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258337 -0.000000 -0.006137 2 6 0 0.258337 0.000000 1.354678 3 6 0 1.199944 0.000000 2.485084 4 6 0 0.603079 0.000000 3.767558 5 6 0 1.356902 0.000000 4.936301 6 6 0 2.750959 0.000000 4.868165 7 6 0 3.366932 0.000000 3.616276 8 6 0 2.607550 0.000000 2.448103 9 1 0 3.130907 0.000000 1.505350 10 1 0 4.451447 0.000000 3.543516 11 1 0 3.348174 0.000000 5.775824 12 1 0 0.855030 0.000000 5.900313 13 1 0 -0.481961 0.000000 3.838533 14 1 0 -0.761445 0.000000 1.739225 15 6 0 1.199944 -0.000000 -1.136543 16 6 0 0.603079 -0.000000 -2.419017 17 6 0 1.356902 -0.000000 -3.587760 18 6 0 2.750959 -0.000000 -3.519624 19 6 0 3.366932 -0.000000 -2.267735 20 6 0 2.607550 -0.000000 -1.099562 21 1 0 3.130907 -0.000000 -0.156809 22 1 0 4.451447 -0.000000 -2.194975 23 1 0 3.348174 -0.000000 -4.427283 24 1 0 0.855030 -0.000000 -4.551772 25 1 0 -0.481961 -0.000000 -2.489992 26 1 0 -0.761445 -0.000000 -0.390684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360815 0.000000 3 C 2.663232 1.471204 0.000000 4 C 3.789409 2.437383 1.414562 0.000000 5 C 5.063056 3.746314 2.456237 1.390759 0.000000 6 C 5.474667 4.307871 2.843365 2.413447 1.395721 7 C 4.773389 3.844241 2.444470 2.767990 2.404722 8 C 3.397366 2.591212 1.408093 2.399764 2.784826 9 H 3.245959 2.876518 2.165294 3.392270 3.862450 10 H 5.493833 4.730029 3.419437 3.854884 3.393532 11 H 6.555773 5.393850 3.929868 3.401276 2.161010 12 H 5.936514 4.584631 3.432602 2.147586 1.086828 13 H 3.915294 2.591829 2.158848 1.087358 2.141614 14 H 2.021447 1.089878 2.098417 2.444598 3.835191 15 C 1.471204 2.663232 3.621628 4.940289 6.074873 16 C 2.437383 3.789409 4.940289 6.186575 7.393846 17 C 3.746314 5.063056 6.074873 7.393846 8.524061 18 C 4.307871 5.474667 6.201788 7.597132 8.570068 19 C 3.844241 4.773389 5.223517 6.638046 7.479195 20 C 2.591212 3.397366 3.851109 5.263721 6.164070 21 H 2.876518 3.245959 3.272342 4.668037 5.393224 22 H 4.730029 5.493833 5.698704 7.096601 7.773758 23 H 5.393850 6.555773 7.238488 8.642393 9.572976 24 H 4.584631 5.936514 7.045305 8.323145 9.501337 25 H 2.591829 3.915294 5.251684 6.350924 7.650572 26 H 1.089878 2.021447 3.480961 4.376403 5.732728 6 7 8 9 10 6 C 0.000000 7 C 1.395223 0.000000 8 C 2.424308 1.393302 0.000000 9 H 3.384211 2.124080 1.078278 0.000000 10 H 2.155540 1.086953 2.144734 2.428569 0.000000 11 H 1.086513 2.159629 3.409143 4.275997 2.490062 12 H 2.158674 3.395066 3.871574 4.949274 4.299849 13 H 3.392921 3.855305 3.387975 4.300762 4.942221 14 H 4.703961 4.535066 3.442766 3.899372 5.516313 15 C 6.201788 5.223517 3.851109 3.272342 5.698704 16 C 7.597132 6.638046 5.263721 4.668037 7.096601 17 C 8.570068 7.479195 6.164070 5.393224 7.773758 18 C 8.387789 7.162437 5.969450 5.039318 7.264958 19 C 7.162437 5.884012 4.776587 3.780461 5.911584 20 C 5.969450 4.776587 3.547664 2.656966 4.995811 21 H 5.039318 3.780461 2.656966 1.662159 3.928897 22 H 7.264958 5.911584 4.995811 3.928897 5.738492 23 H 9.314613 8.043581 6.915161 5.936610 8.046791 24 H 9.608838 8.545564 7.215925 6.470575 8.858211 25 H 8.037055 7.218067 5.824934 5.386610 7.793698 26 H 6.323961 5.753193 4.405547 4.329590 6.530864 11 12 13 14 15 11 H 0.000000 12 H 2.496250 0.000000 13 H 4.292206 2.457333 0.000000 14 H 5.760478 4.464039 2.117830 0.000000 15 C 7.238488 7.045305 5.251684 3.480961 0.000000 16 C 8.642393 8.323145 6.350924 4.376403 1.414562 17 C 9.572976 9.501337 7.650572 5.732728 2.456237 18 C 9.314613 9.608838 8.037055 6.323961 2.843365 19 C 8.043581 8.545564 7.218067 5.753193 2.444470 20 C 6.915161 7.215925 5.824934 4.405547 1.408093 21 H 5.936610 6.470575 5.386610 4.329590 2.165294 22 H 8.046791 8.858211 7.793698 6.530864 3.419437 23 H 10.203107 10.624265 9.110085 7.410452 3.929868 24 H 10.624265 10.452086 8.496162 6.495356 3.432602 25 H 9.110085 8.496162 6.328525 4.238442 2.158848 26 H 7.410452 6.495356 4.238442 2.129910 2.098417 16 17 18 19 20 16 C 0.000000 17 C 1.390759 0.000000 18 C 2.413447 1.395721 0.000000 19 C 2.767990 2.404722 1.395223 0.000000 20 C 2.399764 2.784826 2.424308 1.393302 0.000000 21 H 3.392270 3.862450 3.384211 2.124080 1.078278 22 H 3.854884 3.393532 2.155540 1.086953 2.144734 23 H 3.401276 2.161010 1.086513 2.159629 3.409143 24 H 2.147586 1.086828 2.158674 3.395066 3.871574 25 H 1.087358 2.141614 3.392921 3.855305 3.387975 26 H 2.444598 3.835191 4.703961 4.535066 3.442766 21 22 23 24 25 21 H 0.000000 22 H 2.428569 0.000000 23 H 4.275997 2.490062 0.000000 24 H 4.949274 4.299849 2.496250 0.000000 25 H 4.300762 4.942221 4.292206 2.457333 0.000000 26 H 3.899372 5.516313 5.760478 4.464039 2.117830 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2V[SGV(C14H12)] Deg. of freedom 25 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.680408 1.479253 2 6 0 0.000000 -0.680408 1.479253 3 6 0 -0.000000 -1.810814 0.537647 4 6 0 -0.000000 -3.093287 1.134512 5 6 0 -0.000000 -4.262031 0.380689 6 6 0 -0.000000 -4.193895 -1.013368 7 6 0 -0.000000 -2.942006 -1.629341 8 6 0 -0.000000 -1.773832 -0.869959 9 1 0 -0.000000 -0.831080 -1.393316 10 1 0 -0.000000 -2.869246 -2.713856 11 1 0 -0.000000 -5.101553 -1.610583 12 1 0 -0.000000 -5.226043 0.882561 13 1 0 -0.000000 -3.164262 2.219552 14 1 0 -0.000000 -1.064955 2.499036 15 6 0 -0.000000 1.810814 0.537647 16 6 0 -0.000000 3.093287 1.134512 17 6 0 -0.000000 4.262031 0.380689 18 6 0 -0.000000 4.193895 -1.013368 19 6 0 -0.000000 2.942006 -1.629341 20 6 0 -0.000000 1.773832 -0.869959 21 1 0 -0.000000 0.831080 -1.393316 22 1 0 -0.000000 2.869246 -2.713856 23 1 0 -0.000000 5.101553 -1.610583 24 1 0 -0.000000 5.226043 0.882561 25 1 0 -0.000000 3.164262 2.219552 26 1 0 -0.000000 1.064955 2.499036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0343597 0.3141446 0.2721234 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 28 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 89 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 89 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 741.5615270591 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.83D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/515458/Gau-1639.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B1) (B2) (A2) (A1) (A2) (B1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. 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) = -540.691631865 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0100 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 -0.000005293 -0.000000000 0.000049693 2 6 -0.000005293 -0.000000000 -0.000049693 3 6 0.000035901 -0.000000000 -0.000018479 4 6 0.000018632 0.000000000 0.000059213 5 6 -0.000048633 0.000000000 -0.000037807 6 6 0.000047437 0.000000000 -0.000024785 7 6 -0.000001495 0.000000000 0.000051607 8 6 -0.000029479 -0.000000000 -0.000013590 9 1 0.000001761 -0.000000000 0.000005311 10 1 -0.000000247 -0.000000000 -0.000011261 11 1 -0.000006750 0.000000000 0.000004365 12 1 0.000000227 0.000000000 0.000001584 13 1 -0.000009531 0.000000000 -0.000010412 14 1 -0.000002529 0.000000000 0.000001835 15 6 0.000035901 -0.000000000 0.000018479 16 6 0.000018632 -0.000000000 -0.000059213 17 6 -0.000048633 0.000000000 0.000037807 18 6 0.000047437 0.000000000 0.000024785 19 6 -0.000001495 0.000000000 -0.000051607 20 6 -0.000029479 -0.000000000 0.000013590 21 1 0.000001761 -0.000000000 -0.000005311 22 1 -0.000000247 -0.000000000 0.000011261 23 1 -0.000006750 0.000000000 -0.000004365 24 1 0.000000227 0.000000000 -0.000001584 25 1 -0.000009531 0.000000000 0.000010412 26 1 -0.000002529 0.000000000 -0.000001835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059213 RMS 0.000021952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042111 RMS 0.000012281 Search for a local minimum. Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.91D-07 DEPred=-4.47D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.55D-03 DXMaxT set to 3.01D-01 ITU= 0 1 1 1 0 0 0 Eigenvalues --- 0.01215 0.01215 0.01737 0.01737 0.02000 Eigenvalues --- 0.02000 0.02003 0.02003 0.02070 0.02070 Eigenvalues --- 0.02088 0.02088 0.02129 0.02129 0.02134 Eigenvalues --- 0.02134 0.02149 0.02149 0.02165 0.02165 Eigenvalues --- 0.02168 0.02168 0.02769 0.13404 0.15814 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16033 0.16662 Eigenvalues --- 0.21357 0.22000 0.22000 0.22000 0.22023 Eigenvalues --- 0.22221 0.23455 0.23493 0.25000 0.33034 Eigenvalues --- 0.34909 0.34930 0.35071 0.35103 0.35163 Eigenvalues --- 0.35165 0.35175 0.35179 0.35215 0.35215 Eigenvalues --- 0.35280 0.35502 0.36214 0.41246 0.41614 Eigenvalues --- 0.41904 0.42773 0.43405 0.44928 0.45352 Eigenvalues --- 0.45519 0.46068 0.46369 0.46966 0.46969 Eigenvalues --- 0.60772 1.08494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-4.18222760D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14177 -0.13172 -0.01006 Iteration 1 RMS(Cart)= 0.00016241 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.87D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57157 -0.00004 0.00006 -0.00012 -0.00006 2.57151 R2 2.78017 0.00001 -0.00002 0.00002 -0.00001 2.78016 R3 2.05957 0.00000 -0.00000 0.00001 0.00001 2.05958 R4 2.78017 0.00001 -0.00002 0.00002 -0.00001 2.78016 R5 2.05957 0.00000 -0.00000 0.00001 0.00001 2.05958 R6 2.67314 0.00002 0.00006 0.00000 0.00006 2.67320 R7 2.66091 -0.00002 0.00001 -0.00006 -0.00005 2.66086 R8 2.62815 -0.00004 -0.00005 -0.00007 -0.00011 2.62804 R9 2.05481 0.00001 0.00001 0.00002 0.00003 2.05484 R10 2.63753 0.00003 0.00002 0.00006 0.00008 2.63761 R11 2.05381 0.00000 -0.00000 0.00000 0.00000 2.05381 R12 2.63659 -0.00002 -0.00003 -0.00003 -0.00006 2.63653 R13 2.05321 -0.00000 -0.00000 0.00000 -0.00000 2.05321 R14 2.63296 0.00002 0.00003 0.00003 0.00006 2.63302 R15 2.05404 0.00000 0.00000 -0.00000 0.00000 2.05405 R16 2.03765 -0.00000 -0.00003 0.00003 0.00000 2.03765 R17 2.67314 0.00002 0.00006 0.00000 0.00006 2.67320 R18 2.66091 -0.00002 0.00001 -0.00006 -0.00005 2.66086 R19 2.62815 -0.00004 -0.00005 -0.00007 -0.00011 2.62804 R20 2.05481 0.00001 0.00001 0.00002 0.00003 2.05484 R21 2.63753 0.00003 0.00002 0.00006 0.00008 2.63761 R22 2.05381 0.00000 -0.00000 0.00000 0.00000 2.05381 R23 2.63659 -0.00002 -0.00003 -0.00003 -0.00006 2.63653 R24 2.05321 -0.00000 -0.00000 0.00000 -0.00000 2.05321 R25 2.63296 0.00002 0.00003 0.00003 0.00006 2.63302 R26 2.05404 0.00000 0.00000 -0.00000 0.00000 2.05405 R27 2.03765 -0.00000 -0.00003 0.00003 0.00000 2.03765 A1 2.44706 0.00004 0.00001 0.00001 0.00002 2.44708 A2 1.93140 -0.00002 0.00001 -0.00002 -0.00000 1.93139 A3 1.90473 -0.00002 -0.00002 0.00000 -0.00002 1.90471 A4 2.44706 0.00004 0.00001 0.00001 0.00002 2.44708 A5 1.93140 -0.00002 0.00001 -0.00002 -0.00000 1.93139 A6 1.90473 -0.00002 -0.00002 0.00000 -0.00002 1.90471 A7 2.01148 -0.00003 0.00003 -0.00009 -0.00005 2.01142 A8 2.23906 0.00003 0.00003 0.00004 0.00007 2.23913 A9 2.03265 -0.00000 -0.00006 0.00005 -0.00002 2.03264 A10 2.13316 0.00000 0.00004 -0.00002 0.00001 2.13318 A11 2.07170 -0.00001 -0.00006 -0.00004 -0.00009 2.07161 A12 2.07832 0.00001 0.00002 0.00006 0.00008 2.07840 A13 2.09480 0.00000 0.00001 0.00001 0.00001 2.09481 A14 2.08875 -0.00000 0.00000 -0.00000 0.00000 2.08876 A15 2.09963 -0.00000 -0.00001 -0.00001 -0.00002 2.09961 A16 2.07689 -0.00000 -0.00002 -0.00000 -0.00002 2.07687 A17 2.10392 -0.00001 -0.00001 -0.00005 -0.00005 2.10387 A18 2.10238 0.00001 0.00002 0.00005 0.00007 2.10245 A19 2.10792 -0.00000 0.00001 -0.00001 0.00001 2.10793 A20 2.09504 0.00001 0.00001 0.00007 0.00008 2.09513 A21 2.08022 -0.00001 -0.00003 -0.00007 -0.00009 2.08013 A22 2.12095 -0.00000 0.00002 -0.00002 0.00000 2.12095 A23 2.10384 0.00000 0.00004 -0.00001 0.00003 2.10387 A24 2.05840 -0.00000 -0.00006 0.00003 -0.00003 2.05836 A25 2.01148 -0.00003 0.00003 -0.00009 -0.00005 2.01142 A26 2.23906 0.00003 0.00003 0.00004 0.00007 2.23913 A27 2.03265 -0.00000 -0.00006 0.00005 -0.00002 2.03264 A28 2.13316 0.00000 0.00004 -0.00002 0.00001 2.13318 A29 2.07170 -0.00001 -0.00006 -0.00004 -0.00009 2.07161 A30 2.07832 0.00001 0.00002 0.00006 0.00008 2.07840 A31 2.09480 0.00000 0.00001 0.00001 0.00001 2.09481 A32 2.08875 -0.00000 0.00000 -0.00000 0.00000 2.08876 A33 2.09963 -0.00000 -0.00001 -0.00001 -0.00002 2.09961 A34 2.07689 -0.00000 -0.00002 -0.00000 -0.00002 2.07687 A35 2.10392 -0.00001 -0.00001 -0.00005 -0.00005 2.10387 A36 2.10238 0.00001 0.00002 0.00005 0.00007 2.10245 A37 2.10792 -0.00000 0.00001 -0.00001 0.00001 2.10793 A38 2.09504 0.00001 0.00001 0.00007 0.00008 2.09513 A39 2.08022 -0.00001 -0.00003 -0.00007 -0.00009 2.08013 A40 2.12095 -0.00000 0.00002 -0.00002 0.00000 2.12095 A41 2.10384 0.00000 0.00004 -0.00001 0.00003 2.10387 A42 2.05840 -0.00000 -0.00006 0.00003 -0.00003 2.05836 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D46 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D52 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D55 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D58 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-2.367674D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3608 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4712 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4712 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4146 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4081 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0874 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3957 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0868 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3952 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3933 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0783 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4146 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4081 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3908 -DE/DX = 0.0 ! ! R20 R(16,25) 1.0874 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3957 -DE/DX = 0.0 ! ! R22 R(17,24) 1.0868 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3952 -DE/DX = 0.0 ! ! R24 R(18,23) 1.0865 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3933 -DE/DX = 0.0 ! ! R26 R(19,22) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,15) 140.2064 -DE/DX = 0.0 ! ! A2 A(2,1,26) 110.6608 -DE/DX = 0.0 ! ! A3 A(15,1,26) 109.1328 -DE/DX = 0.0 ! ! A4 A(1,2,3) 140.2064 -DE/DX = 0.0 ! ! A5 A(1,2,14) 110.6608 -DE/DX = 0.0 ! ! A6 A(3,2,14) 109.1328 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.249 -DE/DX = 0.0 ! ! A8 A(2,3,8) 128.2887 -DE/DX = 0.0 ! ! A9 A(4,3,8) 116.4623 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.2212 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.6999 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.0789 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0233 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6767 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.3 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.997 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.5457 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.4573 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.775 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.037 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.188 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.5213 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.5412 -DE/DX = 0.0 ! ! A24 A(7,8,9) 117.9375 -DE/DX = 0.0 ! ! A25 A(1,15,16) 115.249 -DE/DX = 0.0 ! ! A26 A(1,15,20) 128.2887 -DE/DX = 0.0 ! ! A27 A(16,15,20) 116.4623 -DE/DX = 0.0 ! ! A28 A(15,16,17) 122.2212 -DE/DX = 0.0 ! ! A29 A(15,16,25) 118.6999 -DE/DX = 0.0 ! ! A30 A(17,16,25) 119.0789 -DE/DX = 0.0 ! ! A31 A(16,17,18) 120.0233 -DE/DX = 0.0 ! ! A32 A(16,17,24) 119.6767 -DE/DX = 0.0 ! ! A33 A(18,17,24) 120.3 -DE/DX = 0.0 ! ! A34 A(17,18,19) 118.997 -DE/DX = 0.0 ! ! A35 A(17,18,23) 120.5457 -DE/DX = 0.0 ! ! A36 A(19,18,23) 120.4573 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.775 -DE/DX = 0.0 ! ! A38 A(18,19,22) 120.037 -DE/DX = 0.0 ! ! A39 A(20,19,22) 119.188 -DE/DX = 0.0 ! ! A40 A(15,20,19) 121.5213 -DE/DX = 0.0 ! ! A41 A(15,20,21) 120.5412 -DE/DX = 0.0 ! ! A42 A(19,20,21) 117.9375 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,15,16) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,15,20) 0.0 -DE/DX = 0.0 ! ! D7 D(26,1,15,16) 0.0 -DE/DX = 0.0 ! ! D8 D(26,1,15,20) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D27 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D28 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D37 D(1,15,16,17) 180.0 -DE/DX = 0.0 ! ! D38 D(1,15,16,25) 0.0 -DE/DX = 0.0 ! ! D39 D(20,15,16,17) 0.0 -DE/DX = 0.0 ! ! D40 D(20,15,16,25) 180.0 -DE/DX = 0.0 ! ! D41 D(1,15,20,19) 180.0 -DE/DX = 0.0 ! ! D42 D(1,15,20,21) 0.0 -DE/DX = 0.0 ! ! D43 D(16,15,20,19) 0.0 -DE/DX = 0.0 ! ! D44 D(16,15,20,21) 180.0 -DE/DX = 0.0 ! ! D45 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D46 D(15,16,17,24) 180.0 -DE/DX = 0.0 ! ! D47 D(25,16,17,18) 180.0 -DE/DX = 0.0 ! ! D48 D(25,16,17,24) 0.0 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D50 D(16,17,18,23) 180.0 -DE/DX = 0.0 ! ! D51 D(24,17,18,19) 180.0 -DE/DX = 0.0 ! ! D52 D(24,17,18,23) 0.0 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D54 D(17,18,19,22) 180.0 -DE/DX = 0.0 ! ! D55 D(23,18,19,20) 180.0 -DE/DX = 0.0 ! ! D56 D(23,18,19,22) 0.0 -DE/DX = 0.0 ! ! D57 D(18,19,20,15) 0.0 -DE/DX = 0.0 ! ! D58 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D59 D(22,19,20,15) 180.0 -DE/DX = 0.0 ! ! D60 D(22,19,20,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258337 -0.000000 -0.006137 2 6 0 0.258337 0.000000 1.354678 3 6 0 1.199944 0.000000 2.485084 4 6 0 0.603079 0.000000 3.767558 5 6 0 1.356902 0.000000 4.936301 6 6 0 2.750959 0.000000 4.868165 7 6 0 3.366932 0.000000 3.616276 8 6 0 2.607550 0.000000 2.448103 9 1 0 3.130907 0.000000 1.505350 10 1 0 4.451447 0.000000 3.543516 11 1 0 3.348174 0.000000 5.775824 12 1 0 0.855030 0.000000 5.900313 13 1 0 -0.481961 0.000000 3.838533 14 1 0 -0.761445 0.000000 1.739225 15 6 0 1.199944 -0.000000 -1.136543 16 6 0 0.603079 -0.000000 -2.419017 17 6 0 1.356902 -0.000000 -3.587760 18 6 0 2.750959 -0.000000 -3.519624 19 6 0 3.366932 -0.000000 -2.267735 20 6 0 2.607550 -0.000000 -1.099562 21 1 0 3.130907 -0.000000 -0.156809 22 1 0 4.451447 -0.000000 -2.194975 23 1 0 3.348174 -0.000000 -4.427283 24 1 0 0.855030 -0.000000 -4.551772 25 1 0 -0.481961 -0.000000 -2.489992 26 1 0 -0.761445 -0.000000 -0.390684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360815 0.000000 3 C 2.663232 1.471204 0.000000 4 C 3.789409 2.437383 1.414562 0.000000 5 C 5.063056 3.746314 2.456237 1.390759 0.000000 6 C 5.474667 4.307871 2.843365 2.413447 1.395721 7 C 4.773389 3.844241 2.444470 2.767990 2.404722 8 C 3.397366 2.591212 1.408093 2.399764 2.784826 9 H 3.245959 2.876518 2.165294 3.392270 3.862450 10 H 5.493833 4.730029 3.419437 3.854884 3.393532 11 H 6.555773 5.393850 3.929868 3.401276 2.161010 12 H 5.936514 4.584631 3.432602 2.147586 1.086828 13 H 3.915294 2.591829 2.158848 1.087358 2.141614 14 H 2.021447 1.089878 2.098417 2.444598 3.835191 15 C 1.471204 2.663232 3.621628 4.940289 6.074873 16 C 2.437383 3.789409 4.940289 6.186575 7.393846 17 C 3.746314 5.063056 6.074873 7.393846 8.524061 18 C 4.307871 5.474667 6.201788 7.597132 8.570068 19 C 3.844241 4.773389 5.223517 6.638046 7.479195 20 C 2.591212 3.397366 3.851109 5.263721 6.164070 21 H 2.876518 3.245959 3.272342 4.668037 5.393224 22 H 4.730029 5.493833 5.698704 7.096601 7.773758 23 H 5.393850 6.555773 7.238488 8.642393 9.572976 24 H 4.584631 5.936514 7.045305 8.323145 9.501337 25 H 2.591829 3.915294 5.251684 6.350924 7.650572 26 H 1.089878 2.021447 3.480961 4.376403 5.732728 6 7 8 9 10 6 C 0.000000 7 C 1.395223 0.000000 8 C 2.424308 1.393302 0.000000 9 H 3.384211 2.124080 1.078278 0.000000 10 H 2.155540 1.086953 2.144734 2.428569 0.000000 11 H 1.086513 2.159629 3.409143 4.275997 2.490062 12 H 2.158674 3.395066 3.871574 4.949274 4.299849 13 H 3.392921 3.855305 3.387975 4.300762 4.942221 14 H 4.703961 4.535066 3.442766 3.899372 5.516313 15 C 6.201788 5.223517 3.851109 3.272342 5.698704 16 C 7.597132 6.638046 5.263721 4.668037 7.096601 17 C 8.570068 7.479195 6.164070 5.393224 7.773758 18 C 8.387789 7.162437 5.969450 5.039318 7.264958 19 C 7.162437 5.884012 4.776587 3.780461 5.911584 20 C 5.969450 4.776587 3.547664 2.656966 4.995811 21 H 5.039318 3.780461 2.656966 1.662159 3.928897 22 H 7.264958 5.911584 4.995811 3.928897 5.738492 23 H 9.314613 8.043581 6.915161 5.936610 8.046791 24 H 9.608838 8.545564 7.215925 6.470575 8.858211 25 H 8.037055 7.218067 5.824934 5.386610 7.793698 26 H 6.323961 5.753193 4.405547 4.329590 6.530864 11 12 13 14 15 11 H 0.000000 12 H 2.496250 0.000000 13 H 4.292206 2.457333 0.000000 14 H 5.760478 4.464039 2.117830 0.000000 15 C 7.238488 7.045305 5.251684 3.480961 0.000000 16 C 8.642393 8.323145 6.350924 4.376403 1.414562 17 C 9.572976 9.501337 7.650572 5.732728 2.456237 18 C 9.314613 9.608838 8.037055 6.323961 2.843365 19 C 8.043581 8.545564 7.218067 5.753193 2.444470 20 C 6.915161 7.215925 5.824934 4.405547 1.408093 21 H 5.936610 6.470575 5.386610 4.329590 2.165294 22 H 8.046791 8.858211 7.793698 6.530864 3.419437 23 H 10.203107 10.624265 9.110085 7.410452 3.929868 24 H 10.624265 10.452086 8.496162 6.495356 3.432602 25 H 9.110085 8.496162 6.328525 4.238442 2.158848 26 H 7.410452 6.495356 4.238442 2.129910 2.098417 16 17 18 19 20 16 C 0.000000 17 C 1.390759 0.000000 18 C 2.413447 1.395721 0.000000 19 C 2.767990 2.404722 1.395223 0.000000 20 C 2.399764 2.784826 2.424308 1.393302 0.000000 21 H 3.392270 3.862450 3.384211 2.124080 1.078278 22 H 3.854884 3.393532 2.155540 1.086953 2.144734 23 H 3.401276 2.161010 1.086513 2.159629 3.409143 24 H 2.147586 1.086828 2.158674 3.395066 3.871574 25 H 1.087358 2.141614 3.392921 3.855305 3.387975 26 H 2.444598 3.835191 4.703961 4.535066 3.442766 21 22 23 24 25 21 H 0.000000 22 H 2.428569 0.000000 23 H 4.275997 2.490062 0.000000 24 H 4.949274 4.299849 2.496250 0.000000 25 H 4.300762 4.942221 4.292206 2.457333 0.000000 26 H 3.899372 5.516313 5.760478 4.464039 2.117830 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2V[SGV(C14H12)] Deg. of freedom 25 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.680408 1.479253 2 6 0 0.000000 -0.680408 1.479253 3 6 0 0.000000 -1.810814 0.537647 4 6 0 0.000000 -3.093287 1.134512 5 6 0 0.000000 -4.262031 0.380689 6 6 0 -0.000000 -4.193895 -1.013368 7 6 0 -0.000000 -2.942006 -1.629341 8 6 0 -0.000000 -1.773832 -0.869959 9 1 0 -0.000000 -0.831080 -1.393316 10 1 0 -0.000000 -2.869246 -2.713856 11 1 0 -0.000000 -5.101553 -1.610583 12 1 0 0.000000 -5.226043 0.882561 13 1 0 0.000000 -3.164262 2.219552 14 1 0 0.000000 -1.064955 2.499036 15 6 0 -0.000000 1.810814 0.537647 16 6 0 -0.000000 3.093287 1.134512 17 6 0 -0.000000 4.262031 0.380689 18 6 0 -0.000000 4.193895 -1.013368 19 6 0 -0.000000 2.942006 -1.629341 20 6 0 -0.000000 1.773832 -0.869959 21 1 0 -0.000000 0.831080 -1.393316 22 1 0 -0.000000 2.869246 -2.713856 23 1 0 -0.000000 5.101553 -1.610583 24 1 0 -0.000000 5.226043 0.882561 25 1 0 -0.000000 3.164262 2.219552 26 1 0 -0.000000 1.064955 2.499036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0343597 0.3141446 0.2721234 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B1) (B2) (A2) (A1) (A2) (B1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.20192 -10.20192 -10.19444 -10.19373 -10.19105 Alpha occ. eigenvalues -- -10.19105 -10.19041 -10.19041 -10.19007 -10.19007 Alpha occ. eigenvalues -- -10.18965 -10.18965 -10.18952 -10.18952 -0.85801 Alpha occ. eigenvalues -- -0.85296 -0.79265 -0.75893 -0.74594 -0.74275 Alpha occ. eigenvalues -- -0.71389 -0.63535 -0.61001 -0.59916 -0.59726 Alpha occ. eigenvalues -- -0.54979 -0.52496 -0.48980 -0.47812 -0.46782 Alpha occ. eigenvalues -- -0.45199 -0.43504 -0.43440 -0.42005 -0.41278 Alpha occ. eigenvalues -- -0.40220 -0.37552 -0.37301 -0.36620 -0.35235 Alpha occ. eigenvalues -- -0.34217 -0.33367 -0.33071 -0.30561 -0.26281 Alpha occ. eigenvalues -- -0.25100 -0.24963 -0.20566 Alpha virt. eigenvalues -- -0.05088 -0.00077 0.00319 0.01316 0.07569 Alpha virt. eigenvalues -- 0.08211 0.10125 0.10298 0.13651 0.13920 Alpha virt. eigenvalues -- 0.16168 0.16357 0.17026 0.17661 0.18083 Alpha virt. eigenvalues -- 0.18934 0.19188 0.23099 0.23921 0.27133 Alpha virt. eigenvalues -- 0.27605 0.28565 0.31230 0.31322 0.33087 Alpha virt. eigenvalues -- 0.34602 0.35652 0.37847 0.39747 0.42499 Alpha virt. eigenvalues -- 0.49205 0.50780 0.52093 0.52720 0.54845 Alpha virt. eigenvalues -- 0.55017 0.55443 0.55911 0.56571 0.56875 Alpha virt. eigenvalues -- 0.57413 0.58576 0.58802 0.59143 0.59311 Alpha virt. eigenvalues -- 0.59873 0.60865 0.61093 0.61586 0.62078 Alpha virt. eigenvalues -- 0.62113 0.63004 0.63711 0.65314 0.65423 Alpha virt. eigenvalues -- 0.66545 0.66567 0.68689 0.70788 0.76410 Alpha virt. eigenvalues -- 0.77402 0.79476 0.79868 0.82796 0.83341 Alpha virt. eigenvalues -- 0.83806 0.84275 0.84516 0.85649 0.85953 Alpha virt. eigenvalues -- 0.89585 0.91645 0.91732 0.92224 0.93948 Alpha virt. eigenvalues -- 0.94649 0.95271 0.96684 0.99188 1.00946 Alpha virt. eigenvalues -- 1.04138 1.05574 1.08498 1.09234 1.10064 Alpha virt. eigenvalues -- 1.13229 1.14504 1.17084 1.18858 1.20275 Alpha virt. eigenvalues -- 1.24639 1.25023 1.25667 1.26263 1.27414 Alpha virt. eigenvalues -- 1.33078 1.34461 1.36500 1.40628 1.42817 Alpha virt. eigenvalues -- 1.45513 1.45770 1.46184 1.46470 1.46938 Alpha virt. eigenvalues -- 1.48516 1.49273 1.49506 1.51194 1.51538 Alpha virt. eigenvalues -- 1.52453 1.54057 1.72811 1.73890 1.74520 Alpha virt. eigenvalues -- 1.79288 1.80435 1.83699 1.84483 1.88024 Alpha virt. eigenvalues -- 1.89967 1.91507 1.93632 1.95940 1.95985 Alpha virt. eigenvalues -- 1.97844 1.98941 2.01307 2.01643 2.04572 Alpha virt. eigenvalues -- 2.05956 2.07723 2.10337 2.13647 2.14331 Alpha virt. eigenvalues -- 2.15037 2.15070 2.16268 2.17234 2.20701 Alpha virt. eigenvalues -- 2.25861 2.26062 2.28898 2.30638 2.31306 Alpha virt. eigenvalues -- 2.31973 2.32036 2.37186 2.41449 2.54380 Alpha virt. eigenvalues -- 2.55189 2.58086 2.58820 2.59711 2.60914 Alpha virt. eigenvalues -- 2.64953 2.68434 2.69387 2.71404 2.73365 Alpha virt. eigenvalues -- 2.74942 2.76364 2.77061 2.78303 2.79364 Alpha virt. eigenvalues -- 2.86231 2.91195 3.06590 3.07813 3.34226 Alpha virt. eigenvalues -- 3.40231 3.44997 4.05032 4.08889 4.09498 Alpha virt. eigenvalues -- 4.11527 4.12018 4.12885 4.18590 4.27440 Alpha virt. eigenvalues -- 4.33749 4.33855 4.39430 4.51560 4.69540 Alpha virt. eigenvalues -- 4.79923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.133484 0.523683 -0.034486 0.008489 -0.000297 0.000014 2 C 0.523683 5.133484 0.385789 -0.024226 0.005149 0.000399 3 C -0.034486 0.385789 4.616579 0.489962 -0.017856 -0.034260 4 C 0.008489 -0.024226 0.489962 5.041567 0.511353 -0.031007 5 C -0.000297 0.005149 -0.017856 0.511353 4.876063 0.543974 6 C 0.000014 0.000399 -0.034260 -0.031007 0.543974 4.859846 7 C -0.000000 0.007081 -0.004070 -0.050087 -0.027638 0.545057 8 C -0.011275 -0.066325 0.537025 -0.058142 -0.041101 -0.034795 9 H 0.003579 -0.010415 -0.044417 0.006861 0.000434 0.005397 10 H 0.000000 -0.000164 0.003050 0.000825 0.004586 -0.043046 11 H -0.000000 0.000005 0.000741 0.004603 -0.042802 0.357751 12 H 0.000002 -0.000151 0.003447 -0.039045 0.358289 -0.043241 13 H 0.000588 -0.010214 -0.045659 0.352428 -0.045417 0.004766 14 H -0.032844 0.343103 -0.054251 -0.012687 0.000683 -0.000010 15 C 0.385789 -0.034486 -0.005687 -0.000026 0.000001 0.000000 16 C -0.024226 0.008489 -0.000026 -0.000000 0.000000 -0.000000 17 C 0.005149 -0.000297 0.000001 0.000000 0.000000 -0.000000 18 C 0.000399 0.000014 0.000000 -0.000000 -0.000000 0.000000 19 C 0.007081 -0.000000 -0.000002 0.000000 0.000000 0.000000 20 C -0.066325 -0.011275 0.000843 -0.000013 -0.000000 -0.000003 21 H -0.010415 0.003579 -0.001056 -0.000052 -0.000002 -0.000004 22 H -0.000164 0.000000 -0.000000 0.000000 0.000000 0.000000 23 H 0.000005 -0.000000 0.000000 0.000000 -0.000000 0.000000 24 H -0.000151 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 25 H -0.010214 0.000588 0.000007 0.000000 -0.000000 0.000000 26 H 0.343103 -0.032844 0.006173 -0.000182 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000000 -0.011275 0.003579 0.000000 -0.000000 0.000002 2 C 0.007081 -0.066325 -0.010415 -0.000164 0.000005 -0.000151 3 C -0.004070 0.537025 -0.044417 0.003050 0.000741 0.003447 4 C -0.050087 -0.058142 0.006861 0.000825 0.004603 -0.039045 5 C -0.027638 -0.041101 0.000434 0.004586 -0.042802 0.358289 6 C 0.545057 -0.034795 0.005397 -0.043046 0.357751 -0.043241 7 C 4.872112 0.514734 -0.049963 0.357873 -0.041966 0.004639 8 C 0.514734 5.035324 0.335154 -0.038415 0.004619 0.000754 9 H -0.049963 0.335154 0.613032 -0.006135 -0.000204 0.000017 10 H 0.357873 -0.038415 -0.006135 0.596271 -0.005235 -0.000193 11 H -0.041966 0.004619 -0.000204 -0.005235 0.596608 -0.005364 12 H 0.004639 0.000754 0.000017 -0.000193 -0.005364 0.595593 13 H 0.000474 0.005735 -0.000207 0.000018 -0.000184 -0.005930 14 H -0.000199 0.006341 -0.000071 0.000003 -0.000000 -0.000021 15 C -0.000002 0.000843 -0.001056 -0.000000 0.000000 -0.000000 16 C 0.000000 -0.000013 -0.000052 0.000000 0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000002 0.000000 -0.000000 -0.000000 18 C 0.000000 -0.000003 -0.000004 0.000000 0.000000 -0.000000 19 C -0.000005 0.000178 0.000402 0.000000 -0.000000 0.000000 20 C 0.000178 -0.004655 -0.003989 0.000009 0.000000 -0.000000 21 H 0.000402 -0.003989 0.011902 0.000004 0.000000 0.000000 22 H 0.000000 0.000009 0.000004 -0.000000 -0.000000 0.000000 23 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 H 0.000000 0.000001 0.000001 -0.000000 -0.000000 -0.000000 26 H 0.000002 -0.000036 -0.000016 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000588 -0.032844 0.385789 -0.024226 0.005149 0.000399 2 C -0.010214 0.343103 -0.034486 0.008489 -0.000297 0.000014 3 C -0.045659 -0.054251 -0.005687 -0.000026 0.000001 0.000000 4 C 0.352428 -0.012687 -0.000026 -0.000000 0.000000 -0.000000 5 C -0.045417 0.000683 0.000001 0.000000 0.000000 -0.000000 6 C 0.004766 -0.000010 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000474 -0.000199 -0.000002 0.000000 0.000000 0.000000 8 C 0.005735 0.006341 0.000843 -0.000013 -0.000000 -0.000003 9 H -0.000207 -0.000071 -0.001056 -0.000052 -0.000002 -0.000004 10 H 0.000018 0.000003 -0.000000 0.000000 0.000000 0.000000 11 H -0.000184 -0.000000 0.000000 0.000000 -0.000000 0.000000 12 H -0.005930 -0.000021 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.600837 0.010236 0.000007 0.000000 -0.000000 0.000000 14 H 0.010236 0.626059 0.006173 -0.000182 0.000002 0.000000 15 C 0.000007 0.006173 4.616579 0.489962 -0.017856 -0.034260 16 C 0.000000 -0.000182 0.489962 5.041567 0.511353 -0.031007 17 C -0.000000 0.000002 -0.017856 0.511353 4.876063 0.543974 18 C 0.000000 0.000000 -0.034260 -0.031007 0.543974 4.859846 19 C 0.000000 0.000002 -0.004070 -0.050087 -0.027638 0.545057 20 C 0.000001 -0.000036 0.537025 -0.058142 -0.041101 -0.034795 21 H 0.000001 -0.000016 -0.044417 0.006861 0.000434 0.005397 22 H -0.000000 -0.000000 0.003050 0.000825 0.004586 -0.043046 23 H -0.000000 0.000000 0.000741 0.004603 -0.042802 0.357751 24 H -0.000000 -0.000000 0.003447 -0.039045 0.358289 -0.043241 25 H -0.000000 -0.000047 -0.045659 0.352428 -0.045417 0.004766 26 H -0.000047 -0.017022 -0.054251 -0.012687 0.000683 -0.000010 19 20 21 22 23 24 1 C 0.007081 -0.066325 -0.010415 -0.000164 0.000005 -0.000151 2 C -0.000000 -0.011275 0.003579 0.000000 -0.000000 0.000002 3 C -0.000002 0.000843 -0.001056 -0.000000 0.000000 -0.000000 4 C 0.000000 -0.000013 -0.000052 0.000000 0.000000 -0.000000 5 C 0.000000 -0.000000 -0.000002 0.000000 -0.000000 -0.000000 6 C 0.000000 -0.000003 -0.000004 0.000000 0.000000 -0.000000 7 C -0.000005 0.000178 0.000402 0.000000 -0.000000 0.000000 8 C 0.000178 -0.004655 -0.003989 0.000009 0.000000 -0.000000 9 H 0.000402 -0.003989 0.011902 0.000004 0.000000 0.000000 10 H 0.000000 0.000009 0.000004 -0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 H 0.000000 0.000001 0.000001 -0.000000 -0.000000 -0.000000 14 H 0.000002 -0.000036 -0.000016 -0.000000 0.000000 -0.000000 15 C -0.004070 0.537025 -0.044417 0.003050 0.000741 0.003447 16 C -0.050087 -0.058142 0.006861 0.000825 0.004603 -0.039045 17 C -0.027638 -0.041101 0.000434 0.004586 -0.042802 0.358289 18 C 0.545057 -0.034795 0.005397 -0.043046 0.357751 -0.043241 19 C 4.872112 0.514734 -0.049963 0.357873 -0.041966 0.004639 20 C 0.514734 5.035324 0.335154 -0.038415 0.004619 0.000754 21 H -0.049963 0.335154 0.613032 -0.006135 -0.000204 0.000017 22 H 0.357873 -0.038415 -0.006135 0.596271 -0.005235 -0.000193 23 H -0.041966 0.004619 -0.000204 -0.005235 0.596608 -0.005364 24 H 0.004639 0.000754 0.000017 -0.000193 -0.005364 0.595593 25 H 0.000474 0.005735 -0.000207 0.000018 -0.000184 -0.005930 26 H -0.000199 0.006341 -0.000071 0.000003 -0.000000 -0.000021 25 26 1 C -0.010214 0.343103 2 C 0.000588 -0.032844 3 C 0.000007 0.006173 4 C 0.000000 -0.000182 5 C -0.000000 0.000002 6 C 0.000000 0.000000 7 C 0.000000 0.000002 8 C 0.000001 -0.000036 9 H 0.000001 -0.000016 10 H -0.000000 -0.000000 11 H -0.000000 0.000000 12 H -0.000000 -0.000000 13 H -0.000000 -0.000047 14 H -0.000047 -0.017022 15 C -0.045659 -0.054251 16 C 0.352428 -0.012687 17 C -0.045417 0.000683 18 C 0.004766 -0.000010 19 C 0.000474 -0.000199 20 C 0.005735 0.006341 21 H -0.000207 -0.000071 22 H 0.000018 0.000003 23 H -0.000184 -0.000000 24 H -0.005930 -0.000021 25 H 0.600837 0.010236 26 H 0.010236 0.626059 Mulliken charges: 1 1 C -0.220969 2 C -0.220969 3 C 0.198155 4 C -0.200620 5 C -0.125420 6 C -0.130838 7 C -0.128621 8 C -0.181969 9 H 0.139747 10 H 0.130549 11 H 0.131429 12 H 0.131205 13 H 0.132567 14 H 0.124785 15 C 0.198155 16 C -0.200620 17 C -0.125420 18 C -0.130838 19 C -0.128621 20 C -0.181969 21 H 0.139747 22 H 0.130549 23 H 0.131429 24 H 0.131205 25 H 0.132567 26 H 0.124785 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096184 2 C -0.096184 3 C 0.198155 4 C -0.068053 5 C 0.005784 6 C 0.000590 7 C 0.001928 8 C -0.042221 15 C 0.198155 16 C -0.068053 17 C 0.005784 18 C 0.000590 19 C 0.001928 20 C -0.042221 Electronic spatial extent (au): = 3831.2408 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.2111 Tot= 0.2111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9637 YY= -69.5465 ZZ= -71.9643 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4722 YY= 6.9450 ZZ= 4.5272 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2378 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1888 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.7379 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3331 YYYY= -3956.6599 ZZZZ= -735.3760 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -828.8860 XXZZ= -161.6424 YYZZ= -785.8052 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.415615270591D+02 E-N=-2.734246880974D+03 KE= 5.353543525693D+02 Symmetry A1 KE= 2.612802257338D+02 Symmetry A2 KE= 6.331715627888D+00 Symmetry B1 KE= 8.520235760553D+00 Symmetry B2 KE= 2.592221754471D+02 B after Tr= -0.034784 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 H,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,15,A23,20,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.36081541 B2=1.47120357 B3=1.41456217 B4=1.39075884 B5=1.39572104 B6=1.39522335 B7=1.393302 B8=1.07827827 B9=1.08695276 B10=1.08651309 B11=1.08682776 B12=1.08735848 B13=1.08987777 B14=1.47120357 B15=1.41456217 B16=1.39075884 B17=1.39572104 B18=1.39522335 B19=1.40809251 B20=1.07827827 B21=1.08695276 B22=1.08651309 B23=1.08682776 B24=1.08735848 B25=1.08987777 A1=140.20636781 A2=115.24903855 A3=122.22121693 A4=120.02328714 A5=118.99696869 A6=120.77496732 A7=117.9375053 A8=120.03701796 A9=120.5456875 A10=119.67673821 A11=118.69985408 A12=110.66081667 A13=140.20636781 A14=115.24903855 A15=122.22121693 A16=120.02328714 A17=118.99696869 A18=116.46230378 A19=120.54123856 A20=119.18801472 A21=120.45734381 A22=120.29997465 A23=118.69985408 A24=110.66081667 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=0. D13=180. D14=180. D15=0. D16=0. D17=0. D18=180. D19=180. D20=180. D21=180. D22=180. D23=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C14H12\BESSELMAN\10-Sep-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H12 cis stilbene \\0,1\C,0.2583374902,0.,-0.0061371696\C,0.2583374902,0.,1.354678237\C, 1.1999435366,0.,2.4850843534\C,0.6030786801,0.,3.7675579337\C,1.356901 8373,0.,4.9363011861\C,2.7509587627,0.,4.8681651407\C,3.3669318639,0., 3.6162764295\C,2.6075503217,0.,2.4481025774\H,3.1309067976,0.,1.505350 2114\H,4.4514466394,0.,3.5435164492\H,3.3481741391,0.,5.7758239387\H,0 .8550302061,0.,5.900313348\H,-0.4819609462,0.,3.8385330199\H,-0.761445 3903,0.,1.7392252959\C,1.1999435366,0.,-1.1365432861\C,0.6030786801,0. ,-2.4190168664\C,1.3569018373,0.,-3.5877601188\C,2.7509587627,0.,-3.51 96240733\C,3.3669318639,0.,-2.2677353621\C,2.6075503217,0.,-1.09956151 \H,3.1309067976,0.,-0.1568091441\H,4.4514466394,0.,-2.1949753818\H,3.3 481741391,0.,-4.4272828713\H,0.8550302061,0.,-4.5517722807\H,-0.481960 9462,0.,-2.4899919526\H,-0.7614453903,0.,-0.3906842286\\Version=ES64L- G16RevC.01\State=1-A1\HF=-540.6916319\RMSD=4.230e-09\RMSF=2.195e-05\Di pole=0.0830669,0.,0.\Quadrupole=3.3658865,-8.5293247,5.1634382,0.,0.,0 .\PG=C02V [SGV(C14H12)]\\@ The archive entry for this job was punched. THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 16 minutes 3.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 26.9 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 10 15:25:38 2020. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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: "/scratch/webmo-13362/515458/Gau-1639.chk" ------------------- C14H12 cis stilbene ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2583374902,0.,-0.0061371696 C,0,0.2583374902,0.,1.354678237 C,0,1.1999435366,0.,2.4850843534 C,0,0.6030786801,0.,3.7675579337 C,0,1.3569018373,0.,4.9363011861 C,0,2.7509587627,0.,4.8681651407 C,0,3.3669318639,0.,3.6162764295 C,0,2.6075503217,0.,2.4481025774 H,0,3.1309067976,0.,1.5053502114 H,0,4.4514466394,0.,3.5435164492 H,0,3.3481741391,0.,5.7758239387 H,0,0.8550302061,0.,5.900313348 H,0,-0.4819609462,0.,3.8385330199 H,0,-0.7614453903,0.,1.7392252959 C,0,1.1999435366,0.,-1.1365432861 C,0,0.6030786801,0.,-2.4190168664 C,0,1.3569018373,0.,-3.5877601188 C,0,2.7509587627,0.,-3.5196240733 C,0,3.3669318639,0.,-2.2677353621 C,0,2.6075503217,0.,-1.09956151 H,0,3.1309067976,0.,-0.1568091441 H,0,4.4514466394,0.,-2.1949753818 H,0,3.3481741391,0.,-4.4272828713 H,0,0.8550302061,0.,-4.5517722807 H,0,-0.4819609462,0.,-2.4899919526 H,0,-0.7614453903,0.,-0.3906842286 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3608 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4712 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4712 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4146 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4081 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3908 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0874 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3957 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3952 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0865 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3933 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.087 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0783 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4146 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.4081 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3908 calculate D2E/DX2 analytically ! ! R20 R(16,25) 1.0874 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3957 calculate D2E/DX2 analytically ! ! R22 R(17,24) 1.0868 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3952 calculate D2E/DX2 analytically ! ! R24 R(18,23) 1.0865 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3933 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.087 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.0783 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 140.2064 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 110.6608 calculate D2E/DX2 analytically ! ! A3 A(15,1,26) 109.1328 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 140.2064 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 110.6608 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 109.1328 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.249 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 128.2887 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 116.4623 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.2212 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 118.6999 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.0789 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0233 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6767 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.3 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 118.997 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 120.5457 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 120.4573 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.775 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 120.037 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 119.188 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 121.5213 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 120.5412 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 117.9375 calculate D2E/DX2 analytically ! ! A25 A(1,15,16) 115.249 calculate D2E/DX2 analytically ! ! A26 A(1,15,20) 128.2887 calculate D2E/DX2 analytically ! ! A27 A(16,15,20) 116.4623 calculate D2E/DX2 analytically ! ! A28 A(15,16,17) 122.2212 calculate D2E/DX2 analytically ! ! A29 A(15,16,25) 118.6999 calculate D2E/DX2 analytically ! ! A30 A(17,16,25) 119.0789 calculate D2E/DX2 analytically ! ! A31 A(16,17,18) 120.0233 calculate D2E/DX2 analytically ! ! A32 A(16,17,24) 119.6767 calculate D2E/DX2 analytically ! ! A33 A(18,17,24) 120.3 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 118.997 calculate D2E/DX2 analytically ! ! A35 A(17,18,23) 120.5457 calculate D2E/DX2 analytically ! ! A36 A(19,18,23) 120.4573 calculate D2E/DX2 analytically ! ! A37 A(18,19,20) 120.775 calculate D2E/DX2 analytically ! ! A38 A(18,19,22) 120.037 calculate D2E/DX2 analytically ! ! A39 A(20,19,22) 119.188 calculate D2E/DX2 analytically ! ! A40 A(15,20,19) 121.5213 calculate D2E/DX2 analytically ! ! A41 A(15,20,21) 120.5412 calculate D2E/DX2 analytically ! ! A42 A(19,20,21) 117.9375 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 180.0 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,15,16) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,15,20) 0.0 calculate D2E/DX2 analytically ! ! D7 D(26,1,15,16) 0.0 calculate D2E/DX2 analytically ! ! D8 D(26,1,15,20) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D23 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D38 D(1,15,16,25) 0.0 calculate D2E/DX2 analytically ! ! D39 D(20,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D40 D(20,15,16,25) 180.0 calculate D2E/DX2 analytically ! ! D41 D(1,15,20,19) 180.0 calculate D2E/DX2 analytically ! ! D42 D(1,15,20,21) 0.0 calculate D2E/DX2 analytically ! ! D43 D(16,15,20,19) 0.0 calculate D2E/DX2 analytically ! ! D44 D(16,15,20,21) 180.0 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D46 D(15,16,17,24) 180.0 calculate D2E/DX2 analytically ! ! D47 D(25,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D48 D(25,16,17,24) 0.0 calculate D2E/DX2 analytically ! ! D49 D(16,17,18,19) 0.0 calculate D2E/DX2 analytically ! ! D50 D(16,17,18,23) 180.0 calculate D2E/DX2 analytically ! ! D51 D(24,17,18,19) 180.0 calculate D2E/DX2 analytically ! ! D52 D(24,17,18,23) 0.0 calculate D2E/DX2 analytically ! ! D53 D(17,18,19,20) 0.0 calculate D2E/DX2 analytically ! ! D54 D(17,18,19,22) 180.0 calculate D2E/DX2 analytically ! ! D55 D(23,18,19,20) 180.0 calculate D2E/DX2 analytically ! ! D56 D(23,18,19,22) 0.0 calculate D2E/DX2 analytically ! ! D57 D(18,19,20,15) 0.0 calculate D2E/DX2 analytically ! ! D58 D(18,19,20,21) 180.0 calculate D2E/DX2 analytically ! ! D59 D(22,19,20,15) 180.0 calculate D2E/DX2 analytically ! ! D60 D(22,19,20,21) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.258337 -0.000000 -0.006137 2 6 0 0.258337 0.000000 1.354678 3 6 0 1.199944 0.000000 2.485084 4 6 0 0.603079 0.000000 3.767558 5 6 0 1.356902 0.000000 4.936301 6 6 0 2.750959 0.000000 4.868165 7 6 0 3.366932 0.000000 3.616276 8 6 0 2.607550 0.000000 2.448103 9 1 0 3.130907 0.000000 1.505350 10 1 0 4.451447 0.000000 3.543516 11 1 0 3.348174 0.000000 5.775824 12 1 0 0.855030 0.000000 5.900313 13 1 0 -0.481961 0.000000 3.838533 14 1 0 -0.761445 0.000000 1.739225 15 6 0 1.199944 -0.000000 -1.136543 16 6 0 0.603079 -0.000000 -2.419017 17 6 0 1.356902 -0.000000 -3.587760 18 6 0 2.750959 -0.000000 -3.519624 19 6 0 3.366932 -0.000000 -2.267735 20 6 0 2.607550 -0.000000 -1.099562 21 1 0 3.130907 -0.000000 -0.156809 22 1 0 4.451447 -0.000000 -2.194975 23 1 0 3.348174 -0.000000 -4.427283 24 1 0 0.855030 -0.000000 -4.551772 25 1 0 -0.481961 -0.000000 -2.489992 26 1 0 -0.761445 -0.000000 -0.390684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360815 0.000000 3 C 2.663232 1.471204 0.000000 4 C 3.789409 2.437383 1.414562 0.000000 5 C 5.063056 3.746314 2.456237 1.390759 0.000000 6 C 5.474667 4.307871 2.843365 2.413447 1.395721 7 C 4.773389 3.844241 2.444470 2.767990 2.404722 8 C 3.397366 2.591212 1.408093 2.399764 2.784826 9 H 3.245959 2.876518 2.165294 3.392270 3.862450 10 H 5.493833 4.730029 3.419437 3.854884 3.393532 11 H 6.555773 5.393850 3.929868 3.401276 2.161010 12 H 5.936514 4.584631 3.432602 2.147586 1.086828 13 H 3.915294 2.591829 2.158848 1.087358 2.141614 14 H 2.021447 1.089878 2.098417 2.444598 3.835191 15 C 1.471204 2.663232 3.621628 4.940289 6.074873 16 C 2.437383 3.789409 4.940289 6.186575 7.393846 17 C 3.746314 5.063056 6.074873 7.393846 8.524061 18 C 4.307871 5.474667 6.201788 7.597132 8.570068 19 C 3.844241 4.773389 5.223517 6.638046 7.479195 20 C 2.591212 3.397366 3.851109 5.263721 6.164070 21 H 2.876518 3.245959 3.272342 4.668037 5.393224 22 H 4.730029 5.493833 5.698704 7.096601 7.773758 23 H 5.393850 6.555773 7.238488 8.642393 9.572976 24 H 4.584631 5.936514 7.045305 8.323145 9.501337 25 H 2.591829 3.915294 5.251684 6.350924 7.650572 26 H 1.089878 2.021447 3.480961 4.376403 5.732728 6 7 8 9 10 6 C 0.000000 7 C 1.395223 0.000000 8 C 2.424308 1.393302 0.000000 9 H 3.384211 2.124080 1.078278 0.000000 10 H 2.155540 1.086953 2.144734 2.428569 0.000000 11 H 1.086513 2.159629 3.409143 4.275997 2.490062 12 H 2.158674 3.395066 3.871574 4.949274 4.299849 13 H 3.392921 3.855305 3.387975 4.300762 4.942221 14 H 4.703961 4.535066 3.442766 3.899372 5.516313 15 C 6.201788 5.223517 3.851109 3.272342 5.698704 16 C 7.597132 6.638046 5.263721 4.668037 7.096601 17 C 8.570068 7.479195 6.164070 5.393224 7.773758 18 C 8.387789 7.162437 5.969450 5.039318 7.264958 19 C 7.162437 5.884012 4.776587 3.780461 5.911584 20 C 5.969450 4.776587 3.547664 2.656966 4.995811 21 H 5.039318 3.780461 2.656966 1.662159 3.928897 22 H 7.264958 5.911584 4.995811 3.928897 5.738492 23 H 9.314613 8.043581 6.915161 5.936610 8.046791 24 H 9.608838 8.545564 7.215925 6.470575 8.858211 25 H 8.037055 7.218067 5.824934 5.386610 7.793698 26 H 6.323961 5.753193 4.405547 4.329590 6.530864 11 12 13 14 15 11 H 0.000000 12 H 2.496250 0.000000 13 H 4.292206 2.457333 0.000000 14 H 5.760478 4.464039 2.117830 0.000000 15 C 7.238488 7.045305 5.251684 3.480961 0.000000 16 C 8.642393 8.323145 6.350924 4.376403 1.414562 17 C 9.572976 9.501337 7.650572 5.732728 2.456237 18 C 9.314613 9.608838 8.037055 6.323961 2.843365 19 C 8.043581 8.545564 7.218067 5.753193 2.444470 20 C 6.915161 7.215925 5.824934 4.405547 1.408093 21 H 5.936610 6.470575 5.386610 4.329590 2.165294 22 H 8.046791 8.858211 7.793698 6.530864 3.419437 23 H 10.203107 10.624265 9.110085 7.410452 3.929868 24 H 10.624265 10.452086 8.496162 6.495356 3.432602 25 H 9.110085 8.496162 6.328525 4.238442 2.158848 26 H 7.410452 6.495356 4.238442 2.129910 2.098417 16 17 18 19 20 16 C 0.000000 17 C 1.390759 0.000000 18 C 2.413447 1.395721 0.000000 19 C 2.767990 2.404722 1.395223 0.000000 20 C 2.399764 2.784826 2.424308 1.393302 0.000000 21 H 3.392270 3.862450 3.384211 2.124080 1.078278 22 H 3.854884 3.393532 2.155540 1.086953 2.144734 23 H 3.401276 2.161010 1.086513 2.159629 3.409143 24 H 2.147586 1.086828 2.158674 3.395066 3.871574 25 H 1.087358 2.141614 3.392921 3.855305 3.387975 26 H 2.444598 3.835191 4.703961 4.535066 3.442766 21 22 23 24 25 21 H 0.000000 22 H 2.428569 0.000000 23 H 4.275997 2.490062 0.000000 24 H 4.949274 4.299849 2.496250 0.000000 25 H 4.300762 4.942221 4.292206 2.457333 0.000000 26 H 3.899372 5.516313 5.760478 4.464039 2.117830 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2V[SGV(C14H12)] Deg. of freedom 25 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.680408 1.479253 2 6 0 0.000000 -0.680408 1.479253 3 6 0 0.000000 -1.810814 0.537647 4 6 0 0.000000 -3.093287 1.134512 5 6 0 0.000000 -4.262031 0.380689 6 6 0 -0.000000 -4.193895 -1.013368 7 6 0 -0.000000 -2.942006 -1.629341 8 6 0 -0.000000 -1.773832 -0.869959 9 1 0 -0.000000 -0.831080 -1.393316 10 1 0 -0.000000 -2.869246 -2.713856 11 1 0 -0.000000 -5.101553 -1.610583 12 1 0 0.000000 -5.226043 0.882561 13 1 0 0.000000 -3.164262 2.219552 14 1 0 0.000000 -1.064955 2.499036 15 6 0 -0.000000 1.810814 0.537647 16 6 0 -0.000000 3.093287 1.134512 17 6 0 -0.000000 4.262031 0.380689 18 6 0 -0.000000 4.193895 -1.013368 19 6 0 -0.000000 2.942006 -1.629341 20 6 0 -0.000000 1.773832 -0.869959 21 1 0 -0.000000 0.831080 -1.393316 22 1 0 -0.000000 2.869246 -2.713856 23 1 0 -0.000000 5.101553 -1.610583 24 1 0 -0.000000 5.226043 0.882561 25 1 0 -0.000000 3.164262 2.219552 26 1 0 -0.000000 1.064955 2.499036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0343597 0.3141446 0.2721234 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 28 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 89 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 89 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 741.5615270591 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.83D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/515458/Gau-1639.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B1) (B2) (A2) (A1) (A2) (B1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. 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) = -540.691631865 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 234 NOA= 48 NOB= 48 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=479732086. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 2.13D-14 2.38D-09 XBig12= 4.71D+02 1.81D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.13D-14 2.38D-09 XBig12= 7.03D+01 1.62D+00. 42 vectors produced by pass 2 Test12= 2.13D-14 2.38D-09 XBig12= 4.09D+00 3.31D-01. 42 vectors produced by pass 3 Test12= 2.13D-14 2.38D-09 XBig12= 1.01D-01 4.41D-02. 42 vectors produced by pass 4 Test12= 2.13D-14 2.38D-09 XBig12= 1.72D-03 6.61D-03. 41 vectors produced by pass 5 Test12= 2.13D-14 2.38D-09 XBig12= 6.91D-06 2.66D-04. 19 vectors produced by pass 6 Test12= 2.13D-14 2.38D-09 XBig12= 1.93D-08 1.36D-05. 5 vectors produced by pass 7 Test12= 2.13D-14 2.38D-09 XBig12= 4.91D-11 7.62D-07. 2 vectors produced by pass 8 Test12= 2.13D-14 2.38D-09 XBig12= 1.05D-13 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 277 with 42 vectors. Isotropic polarizability for W= 0.000000 160.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B1) (B2) (A2) (A1) (A2) (B1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.20192 -10.20192 -10.19444 -10.19373 -10.19105 Alpha occ. eigenvalues -- -10.19105 -10.19041 -10.19041 -10.19007 -10.19007 Alpha occ. eigenvalues -- -10.18965 -10.18965 -10.18952 -10.18952 -0.85801 Alpha occ. eigenvalues -- -0.85296 -0.79265 -0.75893 -0.74594 -0.74275 Alpha occ. eigenvalues -- -0.71389 -0.63535 -0.61001 -0.59916 -0.59726 Alpha occ. eigenvalues -- -0.54979 -0.52496 -0.48980 -0.47812 -0.46782 Alpha occ. eigenvalues -- -0.45199 -0.43504 -0.43440 -0.42005 -0.41278 Alpha occ. eigenvalues -- -0.40220 -0.37552 -0.37301 -0.36620 -0.35235 Alpha occ. eigenvalues -- -0.34217 -0.33367 -0.33071 -0.30561 -0.26281 Alpha occ. eigenvalues -- -0.25100 -0.24963 -0.20566 Alpha virt. eigenvalues -- -0.05088 -0.00077 0.00319 0.01316 0.07569 Alpha virt. eigenvalues -- 0.08211 0.10125 0.10298 0.13651 0.13920 Alpha virt. eigenvalues -- 0.16168 0.16357 0.17026 0.17661 0.18083 Alpha virt. eigenvalues -- 0.18934 0.19188 0.23099 0.23921 0.27133 Alpha virt. eigenvalues -- 0.27605 0.28565 0.31230 0.31322 0.33087 Alpha virt. eigenvalues -- 0.34602 0.35652 0.37847 0.39747 0.42499 Alpha virt. eigenvalues -- 0.49205 0.50780 0.52093 0.52720 0.54845 Alpha virt. eigenvalues -- 0.55017 0.55443 0.55911 0.56571 0.56875 Alpha virt. eigenvalues -- 0.57413 0.58576 0.58802 0.59143 0.59311 Alpha virt. eigenvalues -- 0.59873 0.60865 0.61093 0.61586 0.62078 Alpha virt. eigenvalues -- 0.62113 0.63004 0.63711 0.65314 0.65423 Alpha virt. eigenvalues -- 0.66545 0.66567 0.68689 0.70788 0.76410 Alpha virt. eigenvalues -- 0.77402 0.79476 0.79868 0.82796 0.83341 Alpha virt. eigenvalues -- 0.83806 0.84275 0.84516 0.85649 0.85953 Alpha virt. eigenvalues -- 0.89585 0.91645 0.91732 0.92224 0.93948 Alpha virt. eigenvalues -- 0.94649 0.95271 0.96684 0.99188 1.00946 Alpha virt. eigenvalues -- 1.04138 1.05574 1.08498 1.09234 1.10064 Alpha virt. eigenvalues -- 1.13229 1.14504 1.17084 1.18858 1.20275 Alpha virt. eigenvalues -- 1.24639 1.25023 1.25667 1.26263 1.27414 Alpha virt. eigenvalues -- 1.33078 1.34461 1.36500 1.40628 1.42817 Alpha virt. eigenvalues -- 1.45513 1.45770 1.46184 1.46470 1.46938 Alpha virt. eigenvalues -- 1.48516 1.49273 1.49506 1.51194 1.51538 Alpha virt. eigenvalues -- 1.52453 1.54057 1.72811 1.73890 1.74520 Alpha virt. eigenvalues -- 1.79288 1.80435 1.83699 1.84483 1.88024 Alpha virt. eigenvalues -- 1.89967 1.91507 1.93632 1.95940 1.95985 Alpha virt. eigenvalues -- 1.97844 1.98941 2.01307 2.01643 2.04572 Alpha virt. eigenvalues -- 2.05956 2.07723 2.10337 2.13647 2.14331 Alpha virt. eigenvalues -- 2.15037 2.15070 2.16268 2.17234 2.20701 Alpha virt. eigenvalues -- 2.25861 2.26062 2.28898 2.30638 2.31306 Alpha virt. eigenvalues -- 2.31973 2.32036 2.37186 2.41449 2.54379 Alpha virt. eigenvalues -- 2.55189 2.58086 2.58820 2.59711 2.60914 Alpha virt. eigenvalues -- 2.64953 2.68434 2.69387 2.71404 2.73365 Alpha virt. eigenvalues -- 2.74942 2.76364 2.77061 2.78303 2.79364 Alpha virt. eigenvalues -- 2.86231 2.91195 3.06590 3.07813 3.34226 Alpha virt. eigenvalues -- 3.40231 3.44997 4.05032 4.08889 4.09498 Alpha virt. eigenvalues -- 4.11527 4.12018 4.12885 4.18590 4.27440 Alpha virt. eigenvalues -- 4.33749 4.33855 4.39430 4.51560 4.69540 Alpha virt. eigenvalues -- 4.79923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.133484 0.523683 -0.034486 0.008489 -0.000297 0.000014 2 C 0.523683 5.133484 0.385789 -0.024226 0.005149 0.000399 3 C -0.034486 0.385789 4.616579 0.489962 -0.017856 -0.034260 4 C 0.008489 -0.024226 0.489962 5.041568 0.511353 -0.031007 5 C -0.000297 0.005149 -0.017856 0.511353 4.876063 0.543974 6 C 0.000014 0.000399 -0.034260 -0.031007 0.543974 4.859845 7 C -0.000000 0.007081 -0.004070 -0.050087 -0.027638 0.545057 8 C -0.011275 -0.066325 0.537025 -0.058142 -0.041101 -0.034795 9 H 0.003579 -0.010415 -0.044417 0.006861 0.000434 0.005397 10 H 0.000000 -0.000164 0.003050 0.000825 0.004586 -0.043046 11 H -0.000000 0.000005 0.000741 0.004603 -0.042802 0.357751 12 H 0.000002 -0.000151 0.003447 -0.039045 0.358289 -0.043241 13 H 0.000588 -0.010214 -0.045659 0.352428 -0.045417 0.004766 14 H -0.032844 0.343103 -0.054251 -0.012687 0.000683 -0.000010 15 C 0.385789 -0.034486 -0.005687 -0.000026 0.000001 0.000000 16 C -0.024226 0.008489 -0.000026 -0.000000 0.000000 -0.000000 17 C 0.005149 -0.000297 0.000001 0.000000 0.000000 -0.000000 18 C 0.000399 0.000014 0.000000 -0.000000 -0.000000 0.000000 19 C 0.007081 -0.000000 -0.000002 0.000000 0.000000 0.000000 20 C -0.066325 -0.011275 0.000843 -0.000013 -0.000000 -0.000003 21 H -0.010415 0.003579 -0.001056 -0.000052 -0.000002 -0.000004 22 H -0.000164 0.000000 -0.000000 0.000000 0.000000 0.000000 23 H 0.000005 -0.000000 0.000000 0.000000 -0.000000 0.000000 24 H -0.000151 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 25 H -0.010214 0.000588 0.000007 0.000000 -0.000000 0.000000 26 H 0.343103 -0.032844 0.006173 -0.000182 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000000 -0.011275 0.003579 0.000000 -0.000000 0.000002 2 C 0.007081 -0.066325 -0.010415 -0.000164 0.000005 -0.000151 3 C -0.004070 0.537025 -0.044417 0.003050 0.000741 0.003447 4 C -0.050087 -0.058142 0.006861 0.000825 0.004603 -0.039045 5 C -0.027638 -0.041101 0.000434 0.004586 -0.042802 0.358289 6 C 0.545057 -0.034795 0.005397 -0.043046 0.357751 -0.043241 7 C 4.872112 0.514734 -0.049963 0.357873 -0.041966 0.004639 8 C 0.514734 5.035323 0.335154 -0.038415 0.004619 0.000754 9 H -0.049963 0.335154 0.613032 -0.006135 -0.000204 0.000017 10 H 0.357873 -0.038415 -0.006135 0.596271 -0.005235 -0.000193 11 H -0.041966 0.004619 -0.000204 -0.005235 0.596608 -0.005364 12 H 0.004639 0.000754 0.000017 -0.000193 -0.005364 0.595593 13 H 0.000474 0.005735 -0.000207 0.000018 -0.000184 -0.005930 14 H -0.000199 0.006341 -0.000071 0.000003 -0.000000 -0.000021 15 C -0.000002 0.000843 -0.001056 -0.000000 0.000000 -0.000000 16 C 0.000000 -0.000013 -0.000052 0.000000 0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000002 0.000000 -0.000000 -0.000000 18 C 0.000000 -0.000003 -0.000004 0.000000 0.000000 -0.000000 19 C -0.000005 0.000178 0.000402 0.000000 -0.000000 0.000000 20 C 0.000178 -0.004655 -0.003989 0.000009 0.000000 -0.000000 21 H 0.000402 -0.003989 0.011902 0.000004 0.000000 0.000000 22 H 0.000000 0.000009 0.000004 -0.000000 -0.000000 0.000000 23 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 H 0.000000 0.000001 0.000001 -0.000000 -0.000000 -0.000000 26 H 0.000002 -0.000036 -0.000016 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000588 -0.032844 0.385789 -0.024226 0.005149 0.000399 2 C -0.010214 0.343103 -0.034486 0.008489 -0.000297 0.000014 3 C -0.045659 -0.054251 -0.005687 -0.000026 0.000001 0.000000 4 C 0.352428 -0.012687 -0.000026 -0.000000 0.000000 -0.000000 5 C -0.045417 0.000683 0.000001 0.000000 0.000000 -0.000000 6 C 0.004766 -0.000010 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000474 -0.000199 -0.000002 0.000000 0.000000 0.000000 8 C 0.005735 0.006341 0.000843 -0.000013 -0.000000 -0.000003 9 H -0.000207 -0.000071 -0.001056 -0.000052 -0.000002 -0.000004 10 H 0.000018 0.000003 -0.000000 0.000000 0.000000 0.000000 11 H -0.000184 -0.000000 0.000000 0.000000 -0.000000 0.000000 12 H -0.005930 -0.000021 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.600837 0.010236 0.000007 0.000000 -0.000000 0.000000 14 H 0.010236 0.626059 0.006173 -0.000182 0.000002 0.000000 15 C 0.000007 0.006173 4.616579 0.489962 -0.017856 -0.034260 16 C 0.000000 -0.000182 0.489962 5.041568 0.511353 -0.031007 17 C -0.000000 0.000002 -0.017856 0.511353 4.876063 0.543974 18 C 0.000000 0.000000 -0.034260 -0.031007 0.543974 4.859845 19 C 0.000000 0.000002 -0.004070 -0.050087 -0.027638 0.545057 20 C 0.000001 -0.000036 0.537025 -0.058142 -0.041101 -0.034795 21 H 0.000001 -0.000016 -0.044417 0.006861 0.000434 0.005397 22 H -0.000000 -0.000000 0.003050 0.000825 0.004586 -0.043046 23 H -0.000000 0.000000 0.000741 0.004603 -0.042802 0.357751 24 H -0.000000 -0.000000 0.003447 -0.039045 0.358289 -0.043241 25 H -0.000000 -0.000047 -0.045659 0.352428 -0.045417 0.004766 26 H -0.000047 -0.017022 -0.054251 -0.012687 0.000683 -0.000010 19 20 21 22 23 24 1 C 0.007081 -0.066325 -0.010415 -0.000164 0.000005 -0.000151 2 C -0.000000 -0.011275 0.003579 0.000000 -0.000000 0.000002 3 C -0.000002 0.000843 -0.001056 -0.000000 0.000000 -0.000000 4 C 0.000000 -0.000013 -0.000052 0.000000 0.000000 -0.000000 5 C 0.000000 -0.000000 -0.000002 0.000000 -0.000000 -0.000000 6 C 0.000000 -0.000003 -0.000004 0.000000 0.000000 -0.000000 7 C -0.000005 0.000178 0.000402 0.000000 -0.000000 0.000000 8 C 0.000178 -0.004655 -0.003989 0.000009 0.000000 -0.000000 9 H 0.000402 -0.003989 0.011902 0.000004 0.000000 0.000000 10 H 0.000000 0.000009 0.000004 -0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 H 0.000000 0.000001 0.000001 -0.000000 -0.000000 -0.000000 14 H 0.000002 -0.000036 -0.000016 -0.000000 0.000000 -0.000000 15 C -0.004070 0.537025 -0.044417 0.003050 0.000741 0.003447 16 C -0.050087 -0.058142 0.006861 0.000825 0.004603 -0.039045 17 C -0.027638 -0.041101 0.000434 0.004586 -0.042802 0.358289 18 C 0.545057 -0.034795 0.005397 -0.043046 0.357751 -0.043241 19 C 4.872112 0.514734 -0.049963 0.357873 -0.041966 0.004639 20 C 0.514734 5.035323 0.335154 -0.038415 0.004619 0.000754 21 H -0.049963 0.335154 0.613032 -0.006135 -0.000204 0.000017 22 H 0.357873 -0.038415 -0.006135 0.596271 -0.005235 -0.000193 23 H -0.041966 0.004619 -0.000204 -0.005235 0.596608 -0.005364 24 H 0.004639 0.000754 0.000017 -0.000193 -0.005364 0.595593 25 H 0.000474 0.005735 -0.000207 0.000018 -0.000184 -0.005930 26 H -0.000199 0.006341 -0.000071 0.000003 -0.000000 -0.000021 25 26 1 C -0.010214 0.343103 2 C 0.000588 -0.032844 3 C 0.000007 0.006173 4 C 0.000000 -0.000182 5 C -0.000000 0.000002 6 C 0.000000 0.000000 7 C 0.000000 0.000002 8 C 0.000001 -0.000036 9 H 0.000001 -0.000016 10 H -0.000000 -0.000000 11 H -0.000000 0.000000 12 H -0.000000 -0.000000 13 H -0.000000 -0.000047 14 H -0.000047 -0.017022 15 C -0.045659 -0.054251 16 C 0.352428 -0.012687 17 C -0.045417 0.000683 18 C 0.004766 -0.000010 19 C 0.000474 -0.000199 20 C 0.005735 0.006341 21 H -0.000207 -0.000071 22 H 0.000018 0.000003 23 H -0.000184 -0.000000 24 H -0.005930 -0.000021 25 H 0.600837 0.010236 26 H 0.010236 0.626059 Mulliken charges: 1 1 C -0.220969 2 C -0.220969 3 C 0.198155 4 C -0.200621 5 C -0.125421 6 C -0.130838 7 C -0.128621 8 C -0.181968 9 H 0.139747 10 H 0.130549 11 H 0.131429 12 H 0.131205 13 H 0.132568 14 H 0.124785 15 C 0.198155 16 C -0.200621 17 C -0.125421 18 C -0.130838 19 C -0.128621 20 C -0.181968 21 H 0.139747 22 H 0.130549 23 H 0.131429 24 H 0.131205 25 H 0.132568 26 H 0.124785 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096184 2 C -0.096184 3 C 0.198155 4 C -0.068054 5 C 0.005784 6 C 0.000590 7 C 0.001929 8 C -0.042221 15 C 0.198155 16 C -0.068054 17 C 0.005784 18 C 0.000590 19 C 0.001929 20 C -0.042221 APT charges: 1 1 C 0.047396 2 C 0.047396 3 C 0.076514 4 C -0.065125 5 C 0.027997 6 C -0.046219 7 C -0.048414 8 C -0.063527 9 H 0.035953 10 H 0.013679 11 H 0.012111 12 H 0.006483 13 H 0.023340 14 H -0.020188 15 C 0.076514 16 C -0.065125 17 C 0.027997 18 C -0.046219 19 C -0.048414 20 C -0.063527 21 H 0.035953 22 H 0.013679 23 H 0.012111 24 H 0.006483 25 H 0.023340 26 H -0.020188 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027208 2 C 0.027208 3 C 0.076514 4 C -0.041785 5 C 0.034480 6 C -0.034108 7 C -0.034735 8 C -0.027574 15 C 0.076514 16 C -0.041785 17 C 0.034480 18 C -0.034108 19 C -0.034735 20 C -0.027574 Electronic spatial extent (au): = 3831.2408 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.2112 Tot= 0.2112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9637 YY= -69.5465 ZZ= -71.9643 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4722 YY= 6.9450 ZZ= 4.5272 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2378 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1888 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.7381 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3331 YYYY= -3956.6598 ZZZZ= -735.3760 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -828.8860 XXZZ= -161.6424 YYZZ= -785.8051 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.415615270591D+02 E-N=-2.734246882989D+03 KE= 5.353543532388D+02 Symmetry A1 KE= 2.612802259973D+02 Symmetry A2 KE= 6.331715692809D+00 Symmetry B1 KE= 8.520235863667D+00 Symmetry B2 KE= 2.592221756850D+02 Exact polarizability: 45.910 -0.000 281.320 -0.000 -0.000 154.260 Approx polarizability: 71.502 -0.000 418.585 0.000 0.000 272.866 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 --- -157.8402 -30.4559 -2.3921 -0.0002 0.0006 0.0007 Low frequencies --- 1.2172 2.2336 121.4636 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.0019382 4.0942195 0.7449488 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 A2 B1 A1 Frequencies -- -157.8402 -30.4494 121.4636 Red. masses -- 2.6922 3.9665 4.9548 Frc consts -- 0.0395 0.0022 0.0431 IR Inten -- 0.0000 0.0185 0.0115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 -0.18 -0.00 0.00 0.00 0.00 0.14 2 6 0.02 -0.00 -0.00 -0.18 -0.00 -0.00 -0.00 -0.00 0.14 3 6 0.05 -0.00 0.00 -0.07 0.00 -0.00 -0.00 0.05 0.08 4 6 -0.08 -0.00 0.00 0.10 0.00 -0.00 -0.00 0.00 -0.02 5 6 -0.10 -0.00 -0.00 0.21 0.00 0.00 -0.00 0.07 -0.13 6 6 -0.03 -0.00 -0.00 0.14 -0.00 0.00 0.00 0.18 -0.12 7 6 0.13 -0.00 -0.00 -0.05 -0.00 0.00 0.00 0.22 -0.02 8 6 0.20 -0.00 0.00 -0.15 0.00 -0.00 -0.00 0.15 0.09 9 1 0.55 -0.00 0.00 -0.32 -0.00 -0.00 -0.00 0.17 0.15 10 1 0.24 -0.00 -0.00 -0.11 -0.00 0.00 0.00 0.33 -0.01 11 1 -0.07 -0.00 -0.00 0.22 -0.00 0.00 0.00 0.22 -0.20 12 1 -0.18 -0.00 -0.00 0.34 0.00 0.00 -0.00 0.02 -0.21 13 1 -0.16 -0.00 0.00 0.16 0.00 -0.00 -0.00 -0.09 -0.03 14 1 0.02 0.00 -0.00 -0.24 -0.00 -0.00 -0.00 -0.03 0.13 15 6 -0.05 0.00 0.00 -0.07 0.00 0.00 0.00 -0.05 0.08 16 6 0.08 0.00 0.00 0.10 0.00 0.00 0.00 -0.00 -0.02 17 6 0.10 0.00 -0.00 0.21 0.00 -0.00 0.00 -0.07 -0.13 18 6 0.03 0.00 -0.00 0.14 -0.00 -0.00 -0.00 -0.18 -0.12 19 6 -0.13 0.00 -0.00 -0.05 -0.00 -0.00 -0.00 -0.22 -0.02 20 6 -0.20 0.00 0.00 -0.15 -0.00 0.00 0.00 -0.15 0.09 21 1 -0.55 0.00 0.00 -0.32 -0.00 0.00 0.00 -0.17 0.15 22 1 -0.24 0.00 -0.00 -0.11 -0.00 -0.00 -0.00 -0.33 -0.01 23 1 0.07 0.00 -0.00 0.22 -0.00 -0.00 -0.00 -0.22 -0.20 24 1 0.18 0.00 -0.00 0.34 0.00 -0.00 0.00 -0.02 -0.21 25 1 0.16 0.00 0.00 0.16 0.00 0.00 0.00 0.09 -0.03 26 1 -0.02 -0.00 -0.00 -0.24 -0.00 0.00 0.00 0.03 0.13 4 5 6 A2 B2 B1 Frequencies -- 121.5867 176.8333 211.4788 Red. masses -- 4.1169 4.4674 3.1115 Frc consts -- 0.0359 0.0823 0.0820 IR Inten -- 0.0000 1.0948 1.8373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 0.00 -0.06 -0.11 0.17 0.00 0.00 2 6 0.11 -0.00 0.00 0.00 -0.06 0.11 0.17 0.00 -0.00 3 6 0.17 0.00 0.00 -0.00 -0.09 0.17 -0.10 0.00 -0.00 4 6 0.20 0.00 -0.00 -0.00 -0.12 0.09 -0.14 0.00 -0.00 5 6 0.02 0.00 -0.00 0.00 -0.05 -0.04 -0.01 0.00 0.00 6 6 -0.19 0.00 -0.00 0.00 0.09 -0.04 0.15 -0.00 -0.00 7 6 -0.12 0.00 -0.00 0.00 0.15 0.07 0.02 -0.00 -0.00 8 6 0.08 0.00 0.00 -0.00 0.06 0.19 -0.13 -0.00 -0.00 9 1 0.18 0.00 0.00 -0.00 0.13 0.33 -0.17 -0.00 -0.00 10 1 -0.23 0.00 -0.00 0.00 0.25 0.08 0.07 -0.00 -0.00 11 1 -0.37 0.00 -0.00 0.00 0.15 -0.12 0.32 -0.00 0.00 12 1 0.02 0.00 -0.00 0.00 -0.10 -0.15 0.02 0.00 0.00 13 1 0.32 -0.00 -0.00 -0.00 -0.22 0.08 -0.18 0.00 -0.00 14 1 0.18 -0.00 0.00 0.00 0.05 0.15 0.48 0.00 -0.00 15 6 -0.17 -0.00 0.00 -0.00 -0.09 -0.17 -0.10 0.00 0.00 16 6 -0.20 -0.00 -0.00 -0.00 -0.12 -0.09 -0.14 0.00 0.00 17 6 -0.02 -0.00 -0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 18 6 0.19 -0.00 -0.00 0.00 0.09 0.04 0.15 -0.00 0.00 19 6 0.12 -0.00 -0.00 0.00 0.15 -0.07 0.02 -0.00 0.00 20 6 -0.08 -0.00 0.00 -0.00 0.06 -0.19 -0.13 -0.00 0.00 21 1 -0.18 -0.00 0.00 -0.00 0.13 -0.33 -0.17 -0.00 0.00 22 1 0.23 -0.00 -0.00 0.00 0.25 -0.08 0.07 -0.00 0.00 23 1 0.37 -0.00 -0.00 0.00 0.15 0.12 0.32 -0.00 -0.00 24 1 -0.02 -0.00 -0.00 0.00 -0.10 0.15 0.02 0.00 -0.00 25 1 -0.32 0.00 -0.00 -0.00 -0.22 -0.08 -0.18 0.00 0.00 26 1 -0.18 0.00 0.00 0.00 0.05 -0.15 0.48 0.00 0.00 7 8 9 A1 A2 A2 Frequencies -- 288.3113 358.7945 409.9109 Red. masses -- 5.3714 2.6745 3.2047 Frc consts -- 0.2631 0.2029 0.3173 IR Inten -- 0.0964 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.04 0.14 -0.00 -0.00 0.16 -0.00 0.00 2 6 0.00 0.03 -0.04 -0.14 0.00 -0.00 -0.16 0.00 0.00 3 6 0.00 0.16 -0.11 -0.11 0.00 -0.00 -0.08 0.00 0.00 4 6 0.00 0.24 0.00 -0.03 0.00 0.00 0.16 -0.00 -0.00 5 6 -0.00 0.19 0.12 0.16 0.00 0.00 -0.06 -0.00 -0.00 6 6 0.00 0.10 0.12 -0.07 0.00 0.00 -0.10 -0.00 -0.00 7 6 0.00 0.05 0.00 -0.09 0.00 -0.00 0.16 -0.00 0.00 8 6 0.00 0.11 -0.11 0.08 0.00 -0.00 -0.03 -0.00 0.00 9 1 -0.00 0.07 -0.19 0.46 0.00 -0.00 -0.18 -0.00 -0.00 10 1 0.00 -0.07 -0.01 -0.10 -0.00 -0.00 0.32 -0.00 0.00 11 1 -0.00 0.06 0.19 -0.11 0.00 0.00 -0.23 -0.00 -0.00 12 1 -0.00 0.23 0.19 0.37 0.00 0.00 -0.12 -0.00 -0.00 13 1 0.00 0.35 0.01 -0.03 0.00 0.00 0.36 -0.00 -0.00 14 1 0.00 -0.02 -0.06 -0.23 0.00 -0.00 -0.26 -0.00 0.00 15 6 -0.00 -0.16 -0.11 0.11 -0.00 -0.00 0.08 -0.00 0.00 16 6 -0.00 -0.24 0.00 0.03 -0.00 0.00 -0.16 0.00 -0.00 17 6 0.00 -0.19 0.12 -0.16 -0.00 0.00 0.06 0.00 -0.00 18 6 -0.00 -0.10 0.12 0.07 -0.00 0.00 0.10 0.00 -0.00 19 6 -0.00 -0.05 0.00 0.09 -0.00 -0.00 -0.16 0.00 0.00 20 6 -0.00 -0.11 -0.11 -0.08 -0.00 -0.00 0.03 0.00 0.00 21 1 0.00 -0.07 -0.19 -0.46 -0.00 -0.00 0.18 0.00 -0.00 22 1 -0.00 0.07 -0.01 0.10 0.00 -0.00 -0.32 0.00 0.00 23 1 0.00 -0.06 0.19 0.11 -0.00 0.00 0.23 0.00 -0.00 24 1 0.00 -0.23 0.19 -0.37 -0.00 0.00 0.12 0.00 -0.00 25 1 -0.00 -0.35 0.01 0.03 -0.00 0.00 -0.36 0.00 -0.00 26 1 -0.00 0.02 -0.06 0.23 -0.00 -0.00 0.26 0.00 0.00 10 11 12 B1 B1 A1 Frequencies -- 412.2843 473.7661 513.6372 Red. masses -- 2.9255 2.5873 6.0828 Frc consts -- 0.2930 0.3422 0.9455 IR Inten -- 0.0730 11.5461 0.5131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.34 2 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.34 3 6 0.00 0.00 -0.00 0.20 -0.00 -0.00 0.00 0.15 0.00 4 6 0.15 0.00 -0.00 -0.03 0.00 -0.00 -0.00 0.09 -0.16 5 6 -0.15 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 -0.07 6 6 -0.01 0.00 0.00 0.13 0.00 0.00 0.00 -0.17 -0.06 7 6 0.15 0.00 0.00 -0.09 0.00 0.00 -0.00 -0.13 0.01 8 6 -0.14 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.03 -0.05 9 1 -0.35 0.00 -0.00 -0.24 0.00 -0.00 -0.00 -0.12 -0.23 10 1 0.29 -0.00 0.00 -0.28 -0.00 0.00 -0.00 -0.11 0.00 11 1 -0.03 0.00 0.00 0.21 0.00 0.00 -0.00 -0.19 -0.03 12 1 -0.32 0.00 0.00 -0.27 0.00 0.00 -0.00 0.10 0.09 13 1 0.32 0.00 -0.00 -0.20 0.00 -0.00 -0.00 0.02 -0.16 14 1 0.01 -0.00 0.00 -0.37 -0.00 0.00 -0.00 -0.17 0.28 15 6 0.00 0.00 0.00 0.20 -0.00 0.00 -0.00 -0.15 0.00 16 6 0.15 0.00 0.00 -0.03 0.00 0.00 0.00 -0.09 -0.16 17 6 -0.15 0.00 -0.00 -0.09 0.00 -0.00 -0.00 -0.01 -0.07 18 6 -0.01 0.00 -0.00 0.13 0.00 -0.00 -0.00 0.17 -0.06 19 6 0.15 0.00 -0.00 -0.09 0.00 -0.00 0.00 0.13 0.01 20 6 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.00 0.03 -0.05 21 1 -0.35 0.00 0.00 -0.24 0.00 0.00 0.00 0.12 -0.23 22 1 0.29 -0.00 -0.00 -0.28 -0.00 -0.00 0.00 0.11 0.00 23 1 -0.03 0.00 -0.00 0.21 0.00 -0.00 0.00 0.19 -0.03 24 1 -0.32 0.00 -0.00 -0.27 0.00 -0.00 0.00 -0.10 0.09 25 1 0.32 0.00 0.00 -0.20 0.00 0.00 0.00 -0.02 -0.16 26 1 0.01 -0.00 -0.00 -0.37 -0.00 -0.00 0.00 0.17 0.28 13 14 15 B2 A2 B2 Frequencies -- 534.4640 573.7061 633.3899 Red. masses -- 5.9138 2.5048 6.3997 Frc consts -- 0.9953 0.4857 1.5127 IR Inten -- 12.7137 0.0000 1.2619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.29 -0.05 0.17 -0.00 -0.00 -0.00 0.02 -0.03 2 6 -0.00 0.29 0.05 -0.17 0.00 -0.00 -0.00 0.02 0.03 3 6 0.00 0.10 0.13 0.13 -0.00 0.00 -0.00 0.10 -0.05 4 6 0.00 0.00 -0.05 0.02 -0.00 0.00 0.00 -0.03 -0.24 5 6 -0.00 -0.00 -0.14 -0.04 -0.00 0.00 0.00 -0.22 0.01 6 6 0.00 -0.16 -0.15 0.08 0.00 0.00 0.00 -0.10 0.05 7 6 0.00 -0.10 0.01 -0.06 0.00 0.00 -0.00 0.04 0.26 8 6 -0.00 -0.13 0.11 0.10 0.00 0.00 0.00 0.20 -0.00 9 1 -0.00 -0.18 0.01 -0.32 0.00 0.00 0.00 0.12 -0.16 10 1 -0.00 0.09 0.02 -0.36 0.00 0.00 0.00 -0.03 0.26 11 1 0.00 -0.17 -0.14 -0.01 0.00 -0.00 -0.00 0.06 -0.20 12 1 -0.00 0.03 -0.07 -0.26 -0.00 -0.00 0.00 -0.15 0.16 13 1 -0.00 -0.18 -0.05 -0.20 -0.00 0.00 0.00 0.04 -0.23 14 1 -0.00 0.37 0.09 -0.31 0.00 -0.00 0.00 0.00 0.02 15 6 0.00 0.10 -0.13 -0.13 0.00 0.00 -0.00 0.10 0.05 16 6 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 -0.03 0.24 17 6 -0.00 -0.00 0.14 0.04 0.00 0.00 -0.00 -0.22 -0.01 18 6 0.00 -0.16 0.15 -0.08 -0.00 0.00 0.00 -0.10 -0.05 19 6 -0.00 -0.10 -0.01 0.06 -0.00 0.00 -0.00 0.04 -0.26 20 6 0.00 -0.13 -0.11 -0.10 -0.00 0.00 0.00 0.20 0.00 21 1 -0.00 -0.18 -0.01 0.32 -0.00 0.00 0.00 0.12 0.16 22 1 -0.00 0.09 -0.02 0.36 -0.00 0.00 0.00 -0.03 -0.26 23 1 0.00 -0.17 0.14 0.01 -0.00 -0.00 -0.00 0.06 0.20 24 1 -0.00 0.03 0.07 0.26 0.00 -0.00 0.00 -0.15 -0.16 25 1 -0.00 -0.18 0.05 0.20 0.00 0.00 0.00 0.04 0.23 26 1 -0.00 0.37 -0.09 0.31 -0.00 -0.00 0.00 0.00 -0.02 16 17 18 A1 A2 B1 Frequencies -- 640.7038 648.8786 695.8166 Red. masses -- 6.3819 1.8421 2.2269 Frc consts -- 1.5435 0.4570 0.6352 IR Inten -- 0.0024 0.0000 31.6081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.03 0.00 0.00 0.03 0.00 0.00 2 6 -0.00 0.01 0.04 -0.03 -0.00 0.00 0.03 0.00 -0.00 3 6 0.00 -0.05 0.08 -0.01 0.00 -0.00 0.08 -0.00 -0.00 4 6 0.00 0.07 0.20 0.08 -0.00 -0.00 -0.09 -0.00 0.00 5 6 -0.00 0.25 -0.05 -0.11 -0.00 0.00 0.12 -0.00 0.00 6 6 0.00 0.03 -0.08 0.09 -0.00 0.00 -0.09 0.00 0.00 7 6 -0.00 -0.08 -0.25 -0.09 0.00 0.00 0.12 0.00 -0.00 8 6 -0.00 -0.22 0.03 -0.05 0.00 -0.00 -0.07 0.00 -0.00 9 1 0.00 -0.14 0.15 0.51 0.00 -0.00 -0.38 0.00 0.00 10 1 0.00 0.04 -0.24 0.09 -0.00 0.00 -0.04 -0.00 -0.00 11 1 0.00 -0.14 0.18 0.35 0.00 -0.00 -0.39 0.00 -0.00 12 1 -0.00 0.20 -0.13 -0.05 -0.00 0.00 -0.01 -0.00 -0.00 13 1 0.00 -0.05 0.20 0.24 0.00 -0.00 -0.34 -0.00 0.00 14 1 -0.00 0.02 0.05 -0.06 -0.00 0.00 -0.17 0.00 -0.00 15 6 -0.00 0.05 0.08 0.01 -0.00 -0.00 0.08 -0.00 0.00 16 6 -0.00 -0.07 0.20 -0.08 0.00 -0.00 -0.09 -0.00 -0.00 17 6 0.00 -0.25 -0.05 0.11 0.00 0.00 0.12 -0.00 -0.00 18 6 -0.00 -0.03 -0.08 -0.09 0.00 0.00 -0.09 0.00 -0.00 19 6 0.00 0.08 -0.25 0.09 -0.00 0.00 0.12 0.00 -0.00 20 6 0.00 0.22 0.03 0.05 -0.00 -0.00 -0.07 0.00 0.00 21 1 -0.00 0.14 0.15 -0.51 -0.00 -0.00 -0.38 0.00 -0.00 22 1 -0.00 -0.04 -0.24 -0.09 0.00 0.00 -0.04 -0.00 -0.00 23 1 -0.00 0.14 0.18 -0.35 -0.00 -0.00 -0.39 0.00 0.00 24 1 0.00 -0.20 -0.13 0.05 0.00 0.00 -0.01 -0.00 0.00 25 1 -0.00 0.05 0.20 -0.24 -0.00 -0.00 -0.34 -0.00 -0.00 26 1 0.00 -0.02 0.05 0.06 0.00 0.00 -0.17 0.00 0.00 19 20 21 B1 B2 A1 Frequencies -- 730.9214 738.5133 753.0135 Red. masses -- 1.2743 6.0000 5.7256 Frc consts -- 0.4011 1.9280 1.9128 IR Inten -- 39.9776 12.8045 0.0150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 0.26 0.25 -0.00 -0.04 -0.19 2 6 -0.06 0.00 -0.00 0.00 0.26 -0.25 0.00 0.04 -0.19 3 6 -0.04 -0.00 -0.00 0.00 -0.07 -0.05 -0.00 0.09 0.07 4 6 0.04 -0.00 0.00 -0.00 -0.16 0.10 0.00 0.12 -0.06 5 6 0.01 -0.00 0.00 -0.00 -0.19 0.06 -0.00 0.14 -0.11 6 6 0.05 0.00 0.00 -0.00 0.09 0.04 0.00 -0.14 -0.11 7 6 0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.00 -0.02 0.20 8 6 0.06 0.00 -0.00 0.00 0.02 -0.05 0.00 -0.05 0.20 9 1 -0.18 0.00 0.00 -0.00 0.09 0.08 -0.00 -0.08 0.13 10 1 -0.31 -0.00 -0.00 0.00 -0.06 -0.07 -0.00 0.25 0.22 11 1 -0.27 0.00 -0.00 0.00 0.15 -0.05 0.00 -0.13 -0.12 12 1 -0.30 -0.00 -0.00 0.00 -0.29 -0.13 0.00 0.24 0.09 13 1 -0.18 -0.00 0.00 0.00 -0.08 0.11 0.00 -0.01 -0.08 14 1 0.40 0.00 -0.00 -0.00 0.17 -0.28 0.00 0.14 -0.16 15 6 -0.04 -0.00 0.00 0.00 -0.07 0.05 0.00 -0.09 0.07 16 6 0.04 -0.00 -0.00 -0.00 -0.16 -0.10 -0.00 -0.12 -0.06 17 6 0.01 -0.00 -0.00 -0.00 -0.19 -0.06 0.00 -0.14 -0.11 18 6 0.05 0.00 -0.00 -0.00 0.09 -0.04 -0.00 0.14 -0.11 19 6 0.00 0.00 0.00 -0.00 0.05 0.06 0.00 0.02 0.20 20 6 0.06 0.00 0.00 0.00 0.02 0.05 -0.00 0.05 0.20 21 1 -0.18 0.00 -0.00 -0.00 0.09 -0.08 0.00 0.08 0.13 22 1 -0.31 -0.00 0.00 0.00 -0.06 0.07 0.00 -0.25 0.22 23 1 -0.27 0.00 0.00 0.00 0.15 0.05 -0.00 0.13 -0.12 24 1 -0.30 -0.00 0.00 0.00 -0.29 0.13 -0.00 -0.24 0.09 25 1 -0.18 -0.00 -0.00 0.00 -0.08 -0.11 -0.00 0.01 -0.08 26 1 0.40 0.00 0.00 -0.00 0.17 0.28 -0.00 -0.14 -0.16 22 23 24 A2 A2 B1 Frequencies -- 778.9857 792.5682 827.0246 Red. masses -- 2.9428 1.3388 1.5666 Frc consts -- 1.0521 0.4955 0.6313 IR Inten -- 0.0000 0.0000 32.3876 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.00 0.02 -0.00 0.00 -0.09 0.00 -0.00 2 6 -0.08 -0.00 -0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 3 6 0.19 0.00 0.00 0.07 -0.00 -0.00 0.10 0.00 0.00 4 6 -0.02 0.00 -0.00 -0.06 -0.00 0.00 0.02 -0.00 0.00 5 6 0.07 0.00 -0.00 -0.03 -0.00 0.00 0.02 -0.00 0.00 6 6 -0.06 -0.00 -0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 7 6 0.04 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.00 -0.00 8 6 -0.19 -0.00 0.00 0.03 0.00 -0.00 -0.06 0.00 -0.00 9 1 0.36 -0.00 0.00 -0.21 0.00 -0.00 0.17 0.00 -0.00 10 1 0.31 0.00 0.00 0.20 -0.00 -0.00 0.32 -0.00 -0.00 11 1 -0.02 -0.00 -0.00 0.39 0.00 0.00 0.22 0.00 0.00 12 1 -0.06 0.00 0.00 0.43 -0.00 -0.00 -0.01 -0.00 -0.00 13 1 -0.42 0.00 -0.00 0.23 -0.00 0.00 -0.31 -0.00 0.00 14 1 -0.10 0.00 -0.00 -0.08 -0.00 0.00 0.44 0.00 0.00 15 6 -0.19 -0.00 0.00 -0.07 0.00 -0.00 0.10 0.00 -0.00 16 6 0.02 -0.00 -0.00 0.06 0.00 0.00 0.02 -0.00 -0.00 17 6 -0.07 -0.00 -0.00 0.03 0.00 0.00 0.02 -0.00 -0.00 18 6 0.06 0.00 -0.00 0.07 -0.00 0.00 -0.05 0.00 -0.00 19 6 -0.04 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 20 6 0.19 0.00 0.00 -0.03 -0.00 -0.00 -0.06 0.00 0.00 21 1 -0.36 0.00 0.00 0.21 -0.00 -0.00 0.17 0.00 0.00 22 1 -0.31 -0.00 0.00 -0.20 0.00 -0.00 0.32 -0.00 0.00 23 1 0.02 0.00 -0.00 -0.39 -0.00 0.00 0.22 0.00 -0.00 24 1 0.06 -0.00 0.00 -0.43 0.00 -0.00 -0.01 -0.00 0.00 25 1 0.42 -0.00 -0.00 -0.23 0.00 0.00 -0.31 -0.00 -0.00 26 1 0.10 -0.00 -0.00 0.08 0.00 0.00 0.44 0.00 -0.00 25 26 27 B1 B2 A2 Frequencies -- 843.5108 865.4969 895.0292 Red. masses -- 1.3113 4.2739 1.4045 Frc consts -- 0.5497 1.8863 0.6629 IR Inten -- 14.0587 4.5929 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.00 -0.05 0.27 0.01 0.00 0.00 2 6 0.04 0.00 -0.00 -0.00 -0.05 -0.27 -0.01 -0.00 0.00 3 6 -0.04 0.00 -0.00 0.00 -0.04 -0.04 0.05 -0.00 -0.00 4 6 0.05 -0.00 0.00 -0.00 0.05 -0.01 -0.07 0.00 -0.00 5 6 0.04 -0.00 0.00 -0.00 0.11 -0.05 -0.03 0.00 -0.00 6 6 0.04 0.00 -0.00 -0.00 -0.04 -0.05 0.05 -0.00 0.00 7 6 -0.03 0.00 0.00 0.00 0.01 0.16 0.07 0.00 0.00 8 6 -0.06 -0.00 0.00 0.00 -0.05 0.14 -0.05 0.00 0.00 9 1 0.42 -0.00 0.00 -0.00 -0.03 0.19 0.16 0.00 0.00 10 1 0.14 0.00 0.00 -0.00 0.22 0.18 -0.38 0.00 0.00 11 1 -0.20 0.00 -0.00 0.00 -0.02 -0.08 -0.31 -0.00 0.00 12 1 -0.38 -0.00 -0.00 0.00 0.16 0.04 0.23 0.00 0.00 13 1 -0.24 -0.00 0.00 -0.00 0.02 -0.01 0.39 0.00 -0.00 14 1 -0.23 0.00 -0.00 0.00 -0.27 -0.35 -0.08 -0.00 0.00 15 6 -0.04 0.00 0.00 0.00 -0.04 0.04 -0.05 0.00 -0.00 16 6 0.05 -0.00 -0.00 -0.00 0.05 0.01 0.07 -0.00 -0.00 17 6 0.04 -0.00 -0.00 -0.00 0.11 0.05 0.03 -0.00 -0.00 18 6 0.04 0.00 0.00 -0.00 -0.04 0.05 -0.05 0.00 0.00 19 6 -0.03 0.00 -0.00 0.00 0.01 -0.16 -0.07 -0.00 0.00 20 6 -0.06 -0.00 -0.00 0.00 -0.05 -0.14 0.05 -0.00 0.00 21 1 0.42 -0.00 -0.00 -0.00 -0.03 -0.19 -0.16 -0.00 0.00 22 1 0.14 0.00 -0.00 0.00 0.22 -0.18 0.38 -0.00 0.00 23 1 -0.20 0.00 0.00 0.00 -0.02 0.08 0.31 0.00 0.00 24 1 -0.38 -0.00 0.00 0.00 0.16 -0.04 -0.23 -0.00 0.00 25 1 -0.24 -0.00 -0.00 -0.00 0.02 0.01 -0.39 -0.00 -0.00 26 1 -0.23 -0.00 0.00 0.00 -0.27 0.35 0.08 0.00 0.00 28 29 30 B1 A2 B1 Frequencies -- 922.5926 949.6800 957.5997 Red. masses -- 1.4920 1.3489 1.3612 Frc consts -- 0.7483 0.7168 0.7354 IR Inten -- 10.0486 0.0000 2.1351 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 2 6 0.04 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 3 6 -0.07 -0.00 -0.00 0.02 0.00 0.00 0.02 -0.00 -0.00 4 6 0.06 0.00 -0.00 -0.07 -0.00 0.00 -0.07 0.00 0.00 5 6 0.02 0.00 -0.00 0.05 -0.00 0.00 0.06 0.00 -0.00 6 6 -0.06 -0.00 0.00 0.04 0.00 -0.00 0.03 -0.00 -0.00 7 6 -0.03 -0.00 0.00 -0.07 -0.00 -0.00 -0.07 0.00 0.00 8 6 0.08 0.00 -0.00 0.02 -0.00 -0.00 0.04 0.00 -0.00 9 1 -0.37 0.00 -0.00 -0.07 -0.00 -0.00 -0.21 -0.00 -0.00 10 1 0.18 -0.00 0.00 0.42 -0.00 -0.00 0.43 0.00 0.00 11 1 0.38 -0.00 0.00 -0.24 0.00 -0.00 -0.15 -0.00 0.00 12 1 -0.16 0.00 0.00 -0.30 -0.00 -0.00 -0.31 0.00 -0.00 13 1 -0.33 0.00 -0.00 0.38 -0.00 0.00 0.37 0.00 0.00 14 1 -0.16 0.00 0.00 -0.12 0.00 -0.00 0.06 0.00 0.00 15 6 -0.07 -0.00 0.00 -0.02 -0.00 0.00 0.02 -0.00 0.00 16 6 0.06 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 -0.00 17 6 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 18 6 -0.06 -0.00 -0.00 -0.04 -0.00 -0.00 0.03 -0.00 0.00 19 6 -0.03 -0.00 -0.00 0.07 0.00 -0.00 -0.07 0.00 -0.00 20 6 0.08 0.00 0.00 -0.02 0.00 -0.00 0.04 0.00 0.00 21 1 -0.37 0.00 0.00 0.07 0.00 -0.00 -0.21 -0.00 0.00 22 1 0.18 -0.00 -0.00 -0.42 0.00 -0.00 0.43 0.00 -0.00 23 1 0.38 -0.00 -0.00 0.24 -0.00 -0.00 -0.15 -0.00 -0.00 24 1 -0.16 0.00 -0.00 0.30 0.00 -0.00 -0.31 0.00 0.00 25 1 -0.33 0.00 0.00 -0.38 0.00 0.00 0.37 0.00 -0.00 26 1 -0.16 0.00 -0.00 0.12 -0.00 -0.00 0.06 0.00 -0.00 31 32 33 A2 B1 A2 Frequencies -- 987.5170 993.2264 1012.6340 Red. masses -- 1.2651 1.2631 1.2548 Frc consts -- 0.7269 0.7342 0.7581 IR Inten -- 0.0000 0.2583 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.00 0.01 -0.00 0.00 0.10 0.00 0.00 2 6 -0.03 0.00 -0.00 0.01 -0.00 -0.00 -0.10 -0.00 0.00 3 6 0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 4 6 0.03 -0.00 0.00 0.04 -0.00 0.00 -0.03 0.00 -0.00 5 6 -0.06 -0.00 0.00 -0.06 -0.00 0.00 0.02 0.00 -0.00 6 6 0.06 -0.00 -0.00 0.06 0.00 -0.00 -0.02 0.00 0.00 7 6 -0.04 -0.00 -0.00 -0.05 0.00 -0.00 0.01 0.00 0.00 8 6 0.01 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.07 -0.00 -0.00 -0.15 -0.00 -0.00 0.01 -0.00 0.00 10 1 0.28 0.00 -0.00 0.32 0.00 0.00 -0.07 0.00 0.00 11 1 -0.39 0.00 -0.00 -0.37 0.00 -0.00 0.10 0.00 0.00 12 1 0.39 -0.00 -0.00 0.40 -0.00 -0.00 -0.16 0.00 0.00 13 1 -0.20 -0.00 0.00 -0.25 -0.00 0.00 0.17 0.00 -0.00 14 1 0.25 0.00 -0.00 -0.03 -0.00 -0.00 0.65 -0.00 0.00 15 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 16 6 -0.03 0.00 0.00 0.04 -0.00 -0.00 0.03 -0.00 0.00 17 6 0.06 0.00 0.00 -0.06 -0.00 -0.00 -0.02 -0.00 -0.00 18 6 -0.06 0.00 -0.00 0.06 0.00 0.00 0.02 0.00 -0.00 19 6 0.04 -0.00 -0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 20 6 -0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.07 0.00 -0.00 -0.15 -0.00 0.00 -0.01 -0.00 -0.00 22 1 -0.28 -0.00 -0.00 0.32 0.00 -0.00 0.07 0.00 0.00 23 1 0.39 -0.00 -0.00 -0.37 0.00 0.00 -0.10 0.00 0.00 24 1 -0.39 0.00 -0.00 0.40 -0.00 0.00 0.16 -0.00 -0.00 25 1 0.20 0.00 0.00 -0.25 -0.00 -0.00 -0.17 0.00 0.00 26 1 -0.25 -0.00 -0.00 -0.03 -0.00 0.00 -0.65 0.00 0.00 34 35 36 B2 A1 B2 Frequencies -- 1013.1963 1018.8797 1055.4867 Red. masses -- 5.8564 5.3224 2.0685 Frc consts -- 3.5421 3.2554 1.3577 IR Inten -- 0.1248 0.0136 4.2665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.02 2 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.02 3 6 0.00 -0.01 -0.01 0.00 0.02 -0.00 0.00 -0.00 -0.01 4 6 -0.00 -0.04 0.28 -0.00 -0.04 0.27 0.00 -0.04 0.01 5 6 0.00 0.06 -0.05 0.00 0.04 -0.04 -0.00 0.06 -0.09 6 6 -0.00 -0.20 -0.13 -0.00 -0.17 -0.13 0.00 0.11 0.05 7 6 0.00 -0.02 0.07 0.00 -0.02 0.08 0.00 -0.04 0.12 8 6 -0.00 0.23 -0.14 -0.00 0.21 -0.15 -0.00 -0.04 -0.05 9 1 0.00 0.17 -0.27 0.00 0.10 -0.35 0.00 -0.22 -0.37 10 1 -0.00 -0.07 0.06 -0.00 -0.07 0.06 -0.00 -0.24 0.11 11 1 0.00 -0.21 -0.13 0.00 -0.15 -0.16 -0.00 0.15 0.01 12 1 -0.00 0.02 -0.11 -0.00 -0.02 -0.15 0.00 -0.07 -0.35 13 1 0.00 -0.13 0.28 0.00 -0.13 0.28 -0.00 -0.20 -0.00 14 1 0.00 0.03 0.01 0.00 0.03 0.01 -0.00 0.02 0.02 15 6 -0.00 -0.01 0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.01 16 6 0.00 -0.04 -0.28 0.00 0.04 0.27 0.00 -0.04 -0.01 17 6 -0.00 0.06 0.05 -0.00 -0.04 -0.04 -0.00 0.06 0.09 18 6 0.00 -0.20 0.13 0.00 0.17 -0.13 0.00 0.11 -0.05 19 6 -0.00 -0.02 -0.07 -0.00 0.02 0.08 0.00 -0.04 -0.12 20 6 -0.00 0.23 0.14 0.00 -0.21 -0.15 -0.00 -0.04 0.05 21 1 0.00 0.17 0.27 -0.00 -0.10 -0.35 0.00 -0.22 0.37 22 1 0.00 -0.07 -0.06 0.00 0.07 0.06 -0.00 -0.24 -0.11 23 1 -0.00 -0.21 0.13 -0.00 0.15 -0.16 -0.00 0.15 -0.01 24 1 0.00 0.02 0.11 0.00 0.02 -0.15 0.00 -0.07 0.35 25 1 -0.00 -0.13 -0.28 -0.00 0.13 0.28 0.00 -0.20 0.00 26 1 -0.00 0.03 -0.01 -0.00 -0.03 0.01 0.00 0.02 -0.02 37 38 39 A1 B2 A1 Frequencies -- 1061.7001 1113.0165 1125.2601 Red. masses -- 2.6837 1.6083 1.8264 Frc consts -- 1.7823 1.1739 1.3625 IR Inten -- 0.4587 0.6110 3.9499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.02 -0.00 0.03 0.01 -0.00 0.03 0.00 2 6 0.00 -0.02 0.02 -0.00 0.03 -0.01 0.00 -0.03 0.00 3 6 -0.00 -0.05 -0.02 0.00 -0.05 0.02 -0.00 -0.09 0.01 4 6 0.00 -0.05 -0.02 0.00 -0.04 -0.07 0.00 -0.04 -0.06 5 6 -0.00 0.11 -0.11 -0.00 0.07 -0.05 -0.00 0.07 -0.02 6 6 0.00 0.11 0.08 0.00 -0.02 0.06 0.00 -0.06 0.04 7 6 -0.00 -0.06 0.14 -0.00 -0.03 -0.02 -0.00 0.02 -0.04 8 6 0.00 -0.03 -0.04 -0.00 0.07 0.00 0.00 0.10 0.00 9 1 -0.00 -0.12 -0.21 0.00 0.23 0.29 -0.00 0.22 0.25 10 1 0.00 -0.35 0.13 0.00 -0.28 -0.04 0.00 -0.07 -0.05 11 1 -0.00 0.11 0.11 -0.00 -0.19 0.34 -0.00 -0.28 0.36 12 1 0.00 -0.00 -0.36 0.00 0.11 0.01 -0.00 0.20 0.21 13 1 0.00 -0.27 -0.04 -0.00 -0.29 -0.09 0.00 -0.21 -0.08 14 1 -0.00 -0.05 0.01 -0.00 0.05 -0.00 -0.00 -0.00 0.01 15 6 0.00 0.05 -0.02 0.00 -0.05 -0.02 0.00 0.09 0.01 16 6 -0.00 0.05 -0.02 0.00 -0.04 0.07 -0.00 0.04 -0.06 17 6 0.00 -0.11 -0.11 -0.00 0.07 0.05 0.00 -0.07 -0.02 18 6 -0.00 -0.11 0.08 0.00 -0.02 -0.06 -0.00 0.06 0.04 19 6 0.00 0.06 0.14 -0.00 -0.03 0.02 0.00 -0.02 -0.04 20 6 -0.00 0.03 -0.04 -0.00 0.07 -0.00 -0.00 -0.10 0.00 21 1 0.00 0.12 -0.21 0.00 0.23 -0.29 0.00 -0.22 0.25 22 1 -0.00 0.35 0.13 0.00 -0.28 0.04 -0.00 0.07 -0.05 23 1 0.00 -0.11 0.11 -0.00 -0.19 -0.34 0.00 0.28 0.36 24 1 -0.00 0.00 -0.36 0.00 0.11 -0.01 0.00 -0.20 0.21 25 1 -0.00 0.27 -0.04 0.00 -0.29 0.09 -0.00 0.21 -0.08 26 1 0.00 0.05 0.01 -0.00 0.05 0.00 0.00 0.00 0.01 40 41 42 A1 B2 A1 Frequencies -- 1169.4930 1191.1353 1196.4790 Red. masses -- 2.6253 1.1015 1.1231 Frc consts -- 2.1155 0.9207 0.9473 IR Inten -- 0.1239 2.3474 0.0282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.07 0.00 -0.01 0.01 -0.00 0.01 0.01 2 6 -0.00 0.06 -0.07 0.00 -0.01 -0.01 0.00 -0.01 0.01 3 6 0.00 0.19 0.12 -0.00 0.02 0.01 -0.00 -0.02 -0.03 4 6 -0.00 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 5 6 0.00 -0.05 -0.02 0.00 -0.02 -0.02 -0.00 -0.01 -0.02 6 6 -0.00 0.01 0.05 -0.00 -0.02 0.03 0.00 -0.02 0.03 7 6 0.00 -0.03 -0.08 0.00 0.04 -0.01 -0.00 0.03 0.02 8 6 -0.00 0.04 0.02 0.00 0.00 -0.00 0.00 -0.01 -0.01 9 1 0.00 -0.01 -0.10 -0.00 -0.09 -0.17 -0.00 -0.06 -0.09 10 1 -0.00 -0.20 -0.10 -0.00 0.39 0.01 0.00 0.39 0.04 11 1 0.00 -0.16 0.32 0.00 -0.27 0.40 -0.00 -0.23 0.34 12 1 0.00 -0.18 -0.26 -0.00 -0.13 -0.23 -0.00 -0.16 -0.31 13 1 -0.00 -0.34 -0.02 0.00 0.02 -0.00 0.00 0.21 0.01 14 1 0.00 0.15 -0.04 0.00 -0.03 -0.02 -0.00 -0.02 0.01 15 6 -0.00 -0.19 0.12 -0.00 0.02 -0.01 0.00 0.02 -0.03 16 6 0.00 0.03 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 17 6 -0.00 0.05 -0.02 0.00 -0.02 0.02 0.00 0.01 -0.02 18 6 0.00 -0.01 0.05 -0.00 -0.02 -0.03 -0.00 0.02 0.03 19 6 -0.00 0.03 -0.08 0.00 0.04 0.01 0.00 -0.03 0.02 20 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 21 1 -0.00 0.01 -0.10 0.00 -0.09 0.17 0.00 0.06 -0.09 22 1 0.00 0.20 -0.10 -0.00 0.39 -0.01 -0.00 -0.39 0.04 23 1 -0.00 0.16 0.32 0.00 -0.27 -0.40 0.00 0.23 0.34 24 1 -0.00 0.18 -0.26 0.00 -0.13 0.23 0.00 0.16 -0.31 25 1 0.00 0.34 -0.02 -0.00 0.02 0.00 -0.00 -0.21 0.01 26 1 -0.00 -0.15 -0.04 0.00 -0.03 0.02 0.00 0.02 0.01 43 44 45 B2 A1 B2 Frequencies -- 1215.3505 1232.2089 1239.3382 Red. masses -- 1.1498 1.1470 2.7290 Frc consts -- 1.0006 1.0260 2.4697 IR Inten -- 2.6841 0.5384 0.0526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.07 0.05 2 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 -0.05 3 6 0.00 -0.01 -0.02 -0.00 -0.02 -0.00 -0.00 0.22 0.06 4 6 0.00 0.05 0.01 0.00 0.05 0.00 -0.00 -0.01 0.03 5 6 -0.00 -0.02 -0.03 -0.00 -0.01 -0.03 0.00 -0.05 0.03 6 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.02 -0.01 7 6 0.00 -0.02 0.02 -0.00 -0.03 -0.00 0.00 -0.06 -0.07 8 6 -0.00 0.00 0.01 0.00 0.03 0.03 0.00 0.03 0.07 9 1 -0.00 0.14 0.27 -0.00 0.18 0.31 -0.00 0.02 0.03 10 1 -0.00 -0.18 0.01 0.00 -0.37 -0.03 0.00 -0.29 -0.09 11 1 -0.00 -0.02 0.02 -0.00 -0.00 -0.03 0.00 -0.00 0.01 12 1 -0.00 -0.21 -0.39 0.00 -0.14 -0.27 0.00 -0.18 -0.21 13 1 -0.00 0.41 0.03 0.00 0.37 0.02 0.00 -0.30 0.02 14 1 -0.00 0.03 0.03 -0.00 0.04 0.02 0.00 -0.36 -0.17 15 6 0.00 -0.01 0.02 0.00 0.02 -0.00 -0.00 0.22 -0.06 16 6 0.00 0.05 -0.01 -0.00 -0.05 0.00 -0.00 -0.01 -0.03 17 6 -0.00 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.05 -0.03 18 6 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.02 0.01 19 6 0.00 -0.02 -0.02 0.00 0.03 -0.00 0.00 -0.06 0.07 20 6 -0.00 0.00 -0.01 -0.00 -0.03 0.03 0.00 0.03 -0.07 21 1 -0.00 0.14 -0.27 0.00 -0.18 0.31 -0.00 0.02 -0.03 22 1 0.00 -0.18 -0.01 -0.00 0.37 -0.03 0.00 -0.29 0.09 23 1 -0.00 -0.02 -0.02 0.00 0.00 -0.03 0.00 -0.00 -0.01 24 1 0.00 -0.21 0.39 -0.00 0.14 -0.27 0.00 -0.18 0.21 25 1 -0.00 0.41 -0.03 -0.00 -0.37 0.02 0.00 -0.30 -0.02 26 1 -0.00 0.03 -0.03 0.00 -0.04 0.02 0.00 -0.36 0.17 46 47 48 A1 B2 B2 Frequencies -- 1315.2574 1341.4329 1365.1860 Red. masses -- 2.3617 1.9447 3.0370 Frc consts -- 2.4071 2.0618 3.3349 IR Inten -- 0.3985 10.4698 2.6028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.02 -0.00 -0.02 0.07 -0.00 -0.01 0.02 2 6 0.00 0.02 -0.02 -0.00 -0.02 -0.07 0.00 -0.01 -0.02 3 6 -0.00 -0.09 0.16 0.00 -0.04 0.15 -0.00 -0.01 0.09 4 6 0.00 0.07 -0.03 -0.00 0.04 -0.02 -0.00 0.15 0.02 5 6 -0.00 -0.03 -0.07 -0.00 -0.03 -0.05 0.00 -0.05 -0.08 6 6 0.00 -0.02 0.05 0.00 -0.01 0.01 -0.00 -0.08 0.12 7 6 -0.00 0.08 -0.01 -0.00 0.06 -0.03 0.00 0.09 0.01 8 6 0.00 -0.01 -0.08 -0.00 0.03 0.01 0.00 -0.08 -0.13 9 1 -0.00 -0.15 -0.34 0.00 -0.17 -0.36 0.00 0.13 0.25 10 1 0.00 -0.15 -0.03 0.00 -0.38 -0.07 -0.00 0.13 0.01 11 1 -0.00 0.03 -0.04 -0.00 -0.06 0.07 0.00 0.17 -0.26 12 1 -0.00 0.09 0.17 0.00 0.07 0.15 0.00 -0.07 -0.10 13 1 0.00 0.25 -0.02 -0.00 0.33 -0.00 -0.00 -0.44 -0.01 14 1 -0.00 0.40 0.13 0.00 0.05 -0.04 0.00 -0.07 -0.04 15 6 0.00 0.09 0.16 0.00 -0.04 -0.15 -0.00 -0.01 -0.09 16 6 -0.00 -0.07 -0.03 0.00 0.04 0.02 0.00 0.15 -0.02 17 6 0.00 0.03 -0.07 -0.00 -0.03 0.05 -0.00 -0.05 0.08 18 6 -0.00 0.02 0.05 0.00 -0.01 -0.01 -0.00 -0.08 -0.12 19 6 0.00 -0.08 -0.01 -0.00 0.06 0.03 0.00 0.09 -0.01 20 6 -0.00 0.01 -0.08 -0.00 0.03 -0.01 0.00 -0.08 0.13 21 1 0.00 0.15 -0.34 0.00 -0.17 0.36 0.00 0.13 -0.25 22 1 -0.00 0.15 -0.03 0.00 -0.38 0.07 -0.00 0.13 -0.01 23 1 0.00 -0.03 -0.04 -0.00 -0.06 -0.07 0.00 0.17 0.26 24 1 0.00 -0.09 0.17 0.00 0.07 -0.15 0.00 -0.07 0.10 25 1 -0.00 -0.25 -0.02 -0.00 0.33 0.00 -0.00 -0.44 0.01 26 1 0.00 -0.40 0.13 0.00 0.05 0.04 0.00 -0.07 0.04 49 50 51 A1 A1 B2 Frequencies -- 1374.2744 1452.8184 1480.2280 Red. masses -- 1.8388 1.3616 1.9003 Frc consts -- 2.0461 1.6933 2.4531 IR Inten -- 0.3406 0.5835 1.1430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 -0.04 0.01 -0.00 -0.04 0.06 2 6 0.00 -0.01 -0.00 -0.00 0.04 0.01 -0.00 -0.04 -0.06 3 6 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.03 0.06 4 6 0.00 -0.10 -0.02 0.00 -0.03 -0.03 -0.00 -0.00 -0.06 5 6 -0.00 0.03 0.04 0.00 0.05 0.05 -0.00 0.07 0.07 6 6 0.00 0.06 -0.09 -0.00 0.00 0.01 0.00 -0.03 0.04 7 6 -0.00 -0.05 -0.01 0.00 -0.08 -0.01 -0.00 -0.08 -0.05 8 6 0.00 0.05 0.09 -0.00 0.03 -0.01 0.00 0.07 0.02 9 1 0.00 -0.19 -0.36 0.00 0.08 0.07 -0.00 -0.00 -0.13 10 1 0.00 -0.15 -0.01 -0.00 0.27 0.01 0.00 0.24 -0.04 11 1 -0.00 -0.14 0.22 0.00 0.11 -0.15 -0.00 0.19 -0.30 12 1 -0.00 0.08 0.15 0.00 -0.06 -0.16 0.00 -0.13 -0.31 13 1 0.00 0.42 0.01 -0.00 -0.03 -0.04 -0.00 -0.04 -0.07 14 1 -0.00 0.07 0.03 0.00 0.55 0.20 0.00 0.36 0.09 15 6 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.03 -0.06 16 6 0.00 0.10 -0.02 -0.00 0.03 -0.03 -0.00 -0.00 0.06 17 6 0.00 -0.03 0.04 -0.00 -0.05 0.05 -0.00 0.07 -0.07 18 6 -0.00 -0.06 -0.09 0.00 -0.00 0.01 0.00 -0.03 -0.04 19 6 0.00 0.05 -0.01 -0.00 0.08 -0.01 -0.00 -0.08 0.05 20 6 -0.00 -0.05 0.09 0.00 -0.03 -0.01 0.00 0.07 -0.02 21 1 -0.00 0.19 -0.36 -0.00 -0.08 0.07 -0.00 -0.00 0.13 22 1 -0.00 0.15 -0.01 0.00 -0.27 0.01 0.00 0.24 0.04 23 1 0.00 0.14 0.22 -0.00 -0.11 -0.15 -0.00 0.19 0.30 24 1 0.00 -0.08 0.15 -0.00 0.06 -0.16 0.00 -0.13 0.31 25 1 -0.00 -0.42 0.01 0.00 0.03 -0.04 -0.00 -0.04 0.07 26 1 0.00 -0.07 0.03 -0.00 -0.55 0.20 0.00 0.36 -0.09 52 53 54 A1 B2 B2 Frequencies -- 1498.2240 1527.0690 1543.6300 Red. masses -- 1.9323 1.4641 2.2344 Frc consts -- 2.5556 2.0115 3.1369 IR Inten -- 15.5320 8.1585 24.8980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.02 0.00 -0.08 0.06 0.00 -0.02 0.02 2 6 -0.00 0.07 0.02 0.00 -0.08 -0.06 0.00 -0.02 -0.02 3 6 0.00 0.05 -0.08 -0.00 0.06 -0.03 -0.00 0.07 0.08 4 6 -0.00 -0.02 0.06 -0.00 0.02 0.03 -0.00 -0.09 0.01 5 6 0.00 -0.06 -0.07 0.00 -0.04 -0.02 0.00 -0.00 -0.10 6 6 -0.00 0.05 -0.04 -0.00 0.03 -0.03 -0.00 0.05 0.06 7 6 0.00 0.03 0.06 0.00 0.01 0.02 0.00 -0.11 0.01 8 6 -0.00 -0.07 -0.04 0.00 -0.03 -0.01 0.00 0.01 -0.08 9 1 0.00 0.09 0.26 -0.00 0.02 0.10 -0.00 0.16 0.19 10 1 -0.00 -0.09 0.06 -0.00 -0.06 0.02 0.00 0.35 0.04 11 1 0.00 -0.15 0.28 0.00 -0.08 0.15 0.00 0.11 -0.02 12 1 0.00 0.13 0.31 0.00 0.02 0.11 0.00 0.18 0.23 13 1 -0.00 0.00 0.07 -0.00 -0.10 0.02 0.00 0.39 0.05 14 1 0.00 0.37 0.13 0.00 0.61 0.20 -0.00 -0.05 -0.03 15 6 -0.00 -0.05 -0.08 -0.00 0.06 0.03 -0.00 0.07 -0.08 16 6 0.00 0.02 0.06 -0.00 0.02 -0.03 -0.00 -0.09 -0.01 17 6 -0.00 0.06 -0.07 0.00 -0.04 0.02 0.00 -0.00 0.10 18 6 0.00 -0.05 -0.04 -0.00 0.03 0.03 -0.00 0.05 -0.06 19 6 -0.00 -0.03 0.06 0.00 0.01 -0.02 0.00 -0.11 -0.01 20 6 0.00 0.07 -0.04 0.00 -0.03 0.01 0.00 0.01 0.08 21 1 -0.00 -0.09 0.26 -0.00 0.02 -0.10 -0.00 0.16 -0.19 22 1 0.00 0.09 0.06 -0.00 -0.06 -0.02 0.00 0.35 -0.04 23 1 -0.00 0.15 0.28 0.00 -0.08 -0.15 0.00 0.11 0.02 24 1 -0.00 -0.13 0.31 0.00 0.02 -0.11 0.00 0.18 -0.23 25 1 0.00 -0.00 0.07 -0.00 -0.10 -0.02 0.00 0.39 -0.05 26 1 -0.00 -0.37 0.13 0.00 0.61 -0.20 -0.00 -0.05 0.03 55 56 57 A1 A1 B2 Frequencies -- 1549.5610 1630.8622 1631.6872 Red. masses -- 2.0174 5.1901 5.0851 Frc consts -- 2.8540 8.1332 7.9767 IR Inten -- 0.0489 1.1899 0.1223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 -0.16 0.04 0.00 -0.02 -0.02 2 6 -0.00 -0.01 -0.02 -0.00 0.16 0.04 0.00 -0.02 0.02 3 6 0.00 0.06 0.08 0.00 0.02 -0.17 -0.00 0.09 -0.17 4 6 -0.00 -0.09 0.01 -0.00 -0.09 0.05 -0.00 -0.12 0.06 5 6 0.00 0.01 -0.09 0.00 0.04 -0.13 0.00 0.05 -0.14 6 6 -0.00 0.02 0.07 -0.00 -0.13 0.20 -0.00 -0.15 0.21 7 6 0.00 -0.09 -0.00 0.00 0.10 -0.10 0.00 0.12 -0.10 8 6 -0.00 0.01 -0.07 -0.00 0.02 0.16 0.00 -0.01 0.14 9 1 0.00 0.16 0.20 0.00 -0.21 -0.25 -0.00 -0.16 -0.12 10 1 -0.00 0.31 0.03 -0.00 -0.10 -0.13 -0.00 -0.12 -0.13 11 1 0.00 0.13 -0.07 0.00 0.20 -0.31 0.00 0.20 -0.31 12 1 0.00 0.16 0.18 0.00 0.13 0.02 0.00 0.15 0.03 13 1 -0.00 0.38 0.05 -0.00 0.14 0.06 -0.00 0.19 0.08 14 1 0.00 -0.22 -0.10 0.00 0.05 -0.02 0.00 0.18 0.08 15 6 -0.00 -0.06 0.08 -0.00 -0.02 -0.17 -0.00 0.09 0.17 16 6 0.00 0.09 0.01 0.00 0.09 0.05 -0.00 -0.12 -0.06 17 6 -0.00 -0.01 -0.09 -0.00 -0.04 -0.13 0.00 0.05 0.14 18 6 0.00 -0.02 0.07 0.00 0.13 0.20 -0.00 -0.15 -0.21 19 6 -0.00 0.09 -0.00 -0.00 -0.10 -0.10 0.00 0.12 0.10 20 6 0.00 -0.01 -0.07 0.00 -0.02 0.16 0.00 -0.01 -0.14 21 1 -0.00 -0.16 0.20 -0.00 0.21 -0.25 -0.00 -0.16 0.12 22 1 0.00 -0.31 0.03 0.00 0.10 -0.13 -0.00 -0.12 0.13 23 1 -0.00 -0.13 -0.07 -0.00 -0.20 -0.31 0.00 0.20 0.31 24 1 -0.00 -0.16 0.18 -0.00 -0.13 0.02 0.00 0.15 -0.03 25 1 0.00 -0.38 0.05 0.00 -0.14 0.06 0.00 0.19 -0.08 26 1 -0.00 0.22 -0.10 -0.00 -0.05 -0.02 0.00 0.18 -0.08 58 59 60 A1 B2 A1 Frequencies -- 1652.1994 1661.1298 1677.6021 Red. masses -- 5.2219 5.6390 5.3953 Frc consts -- 8.3986 9.1676 8.9463 IR Inten -- 0.5086 5.9709 0.1342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.16 -0.02 -0.00 0.02 -0.02 -0.00 0.36 -0.02 2 6 0.00 -0.16 -0.02 -0.00 0.02 0.02 0.00 -0.36 -0.02 3 6 -0.00 0.14 0.02 0.00 -0.11 -0.09 -0.00 0.06 -0.08 4 6 0.00 -0.19 -0.04 0.00 0.20 0.08 0.00 0.08 0.07 5 6 0.00 0.13 0.10 -0.00 -0.15 -0.16 -0.00 -0.07 -0.12 6 6 -0.00 -0.11 0.00 0.00 0.09 0.06 0.00 0.01 0.08 7 6 0.00 0.20 0.03 -0.00 -0.20 -0.06 -0.00 -0.06 -0.05 8 6 0.00 -0.13 -0.09 -0.00 0.14 0.15 0.00 0.04 0.11 9 1 -0.00 0.02 0.19 0.00 -0.06 -0.22 -0.00 -0.07 -0.09 10 1 0.00 -0.28 -0.00 -0.00 0.26 -0.04 0.00 0.06 -0.05 11 1 0.00 -0.04 -0.12 -0.00 0.09 0.07 -0.00 0.08 -0.01 12 1 -0.00 -0.02 -0.21 -0.00 0.07 0.27 -0.00 0.07 0.16 13 1 0.00 0.26 -0.02 -0.00 -0.28 0.05 0.00 -0.10 0.06 14 1 -0.00 0.22 0.13 -0.00 -0.03 -0.00 -0.00 0.40 0.27 15 6 0.00 -0.14 0.02 0.00 -0.11 0.09 0.00 -0.06 -0.08 16 6 -0.00 0.19 -0.04 0.00 0.20 -0.08 -0.00 -0.08 0.07 17 6 -0.00 -0.13 0.10 -0.00 -0.15 0.16 0.00 0.07 -0.12 18 6 0.00 0.11 0.00 0.00 0.09 -0.06 -0.00 -0.01 0.08 19 6 -0.00 -0.20 0.03 -0.00 -0.20 0.06 0.00 0.06 -0.05 20 6 -0.00 0.13 -0.09 -0.00 0.14 -0.15 -0.00 -0.04 0.11 21 1 0.00 -0.02 0.19 0.00 -0.06 0.22 0.00 0.07 -0.09 22 1 0.00 0.28 -0.00 0.00 0.26 0.04 -0.00 -0.06 -0.05 23 1 -0.00 0.04 -0.12 -0.00 0.09 -0.07 0.00 -0.08 -0.01 24 1 0.00 0.02 -0.21 -0.00 0.07 -0.27 0.00 -0.07 0.16 25 1 -0.00 -0.26 -0.02 -0.00 -0.28 -0.05 -0.00 0.10 0.06 26 1 0.00 -0.22 0.13 -0.00 -0.03 0.00 0.00 -0.40 0.27 61 62 63 B2 A1 B2 Frequencies -- 3121.4641 3147.8676 3177.8525 Red. masses -- 1.0834 1.0883 1.0856 Frc consts -- 6.2197 6.3537 6.4595 IR Inten -- 0.1907 28.6192 4.1773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 0.00 -0.02 -0.06 0.00 0.00 0.00 2 6 0.00 0.02 -0.05 -0.00 0.02 -0.06 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.04 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.18 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.19 -0.12 12 1 -0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.34 -0.18 13 1 0.00 0.00 -0.06 -0.00 0.00 -0.10 -0.00 -0.03 0.51 14 1 -0.00 -0.25 0.66 0.00 -0.25 0.65 -0.00 -0.01 0.04 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.18 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.19 0.12 24 1 -0.00 -0.01 -0.00 -0.00 0.02 0.01 0.00 0.34 0.18 25 1 0.00 0.00 0.06 0.00 -0.00 -0.10 -0.00 -0.03 -0.51 26 1 -0.00 -0.25 -0.66 0.00 0.25 0.65 -0.00 -0.01 -0.04 64 65 66 A1 B2 A1 Frequencies -- 3178.0979 3185.5591 3185.9497 Red. masses -- 1.0855 1.0879 1.0880 Frc consts -- 6.4598 6.5043 6.5066 IR Inten -- 12.5316 0.2580 0.0502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.04 -0.00 -0.00 0.03 0.00 -0.00 0.03 5 6 0.00 -0.03 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.02 0.01 -0.00 0.02 0.02 -0.00 0.02 0.02 7 6 0.00 0.00 -0.01 -0.00 0.00 -0.04 0.00 0.00 -0.04 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 0.01 -0.01 0.00 0.04 -0.02 0.00 0.03 -0.02 10 1 -0.00 -0.01 0.17 -0.00 -0.03 0.52 -0.00 -0.03 0.51 11 1 0.00 -0.19 -0.12 0.00 -0.28 -0.19 0.00 -0.29 -0.19 12 1 0.00 0.34 -0.18 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.03 0.51 -0.00 0.02 -0.33 -0.00 0.02 -0.33 14 1 0.00 -0.03 0.08 0.00 0.01 -0.03 -0.00 0.02 -0.04 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.04 -0.00 -0.00 -0.03 -0.00 0.00 0.03 17 6 0.00 0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.02 0.01 -0.00 0.02 -0.02 -0.00 -0.02 0.02 19 6 -0.00 -0.00 -0.01 0.00 0.00 0.04 -0.00 -0.00 -0.04 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.00 -0.01 -0.01 0.00 0.04 0.02 -0.00 -0.03 -0.02 22 1 -0.00 0.01 0.17 -0.00 -0.03 -0.52 0.00 0.03 0.51 23 1 0.00 0.19 -0.12 -0.00 -0.28 0.19 0.00 0.29 -0.19 24 1 -0.00 -0.34 -0.18 0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.00 0.03 0.51 0.00 0.02 0.33 0.00 -0.02 -0.33 26 1 0.00 0.03 0.08 0.00 0.01 0.03 -0.00 -0.02 -0.04 67 68 69 B2 A1 B2 Frequencies -- 3195.6441 3195.8304 3209.0259 Red. masses -- 1.0926 1.0927 1.0974 Frc consts -- 6.5740 6.5752 6.6582 IR Inten -- 4.3996 65.0284 69.9291 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 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.03 0.00 -0.00 0.03 -0.00 0.00 0.01 5 6 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.03 0.02 6 6 -0.00 0.02 0.01 -0.00 0.02 0.01 -0.00 -0.04 -0.03 7 6 0.00 -0.00 0.03 0.00 -0.00 0.03 0.00 0.00 -0.02 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 0.03 -0.02 10 1 -0.00 0.03 -0.36 -0.00 0.03 -0.37 -0.00 -0.02 0.24 11 1 0.00 -0.21 -0.13 0.00 -0.20 -0.13 0.00 0.43 0.29 12 1 0.00 0.40 -0.21 0.00 0.40 -0.21 0.00 0.34 -0.18 13 1 -0.00 0.02 -0.32 -0.00 0.02 -0.31 -0.00 0.01 -0.15 14 1 -0.00 0.01 -0.02 -0.00 0.01 -0.03 -0.00 0.00 -0.01 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 -0.03 -0.00 0.00 0.03 -0.00 0.00 -0.01 17 6 -0.00 -0.04 -0.02 0.00 0.04 0.02 -0.00 -0.03 -0.02 18 6 -0.00 0.02 -0.01 0.00 -0.02 0.01 -0.00 -0.04 0.03 19 6 0.00 -0.00 -0.03 -0.00 0.00 0.03 0.00 0.00 0.02 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.00 -0.03 -0.02 -0.00 0.02 0.01 0.00 0.03 0.02 22 1 -0.00 0.03 0.36 0.00 -0.03 -0.37 -0.00 -0.02 -0.24 23 1 -0.00 -0.21 0.13 0.00 0.20 -0.13 0.00 0.43 -0.29 24 1 0.00 0.40 0.21 -0.00 -0.40 -0.21 0.00 0.34 0.18 25 1 -0.00 0.02 0.32 0.00 -0.02 -0.31 -0.00 0.01 0.15 26 1 -0.00 0.01 0.02 0.00 -0.01 -0.03 -0.00 0.00 0.01 70 71 72 A1 B2 A1 Frequencies -- 3209.4281 3277.8368 3315.9472 Red. masses -- 1.0974 1.0919 1.0821 Frc consts -- 6.6602 6.9121 7.0099 IR Inten -- 2.9322 3.6618 7.3037 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 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.03 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.04 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.05 0.03 0.00 -0.05 0.03 9 1 0.00 0.02 -0.01 -0.00 0.62 -0.33 -0.00 0.62 -0.33 10 1 -0.00 -0.02 0.25 -0.00 0.00 -0.07 0.00 0.00 -0.04 11 1 0.00 0.43 0.28 0.00 -0.01 -0.00 0.00 -0.00 -0.00 12 1 0.00 0.33 -0.18 -0.00 -0.01 0.00 0.00 -0.00 0.00 13 1 -0.00 0.01 -0.15 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.04 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 -0.00 -0.05 -0.03 0.00 0.05 0.03 21 1 -0.00 -0.02 -0.01 0.00 0.62 0.33 0.00 -0.62 -0.33 22 1 0.00 0.02 0.25 -0.00 0.00 0.07 -0.00 -0.00 -0.04 23 1 -0.00 -0.43 0.28 0.00 -0.01 0.00 -0.00 0.00 -0.00 24 1 -0.00 -0.33 -0.18 0.00 -0.01 -0.00 -0.00 0.00 0.00 25 1 0.00 -0.01 -0.15 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 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 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 180.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 887.129859 5744.938461 6632.068320 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09763 0.01508 0.01306 Rotational constants (GHZ): 2.03436 0.31414 0.27212 2 imaginary frequencies ignored. Zero-point vibrational energy 565813.0 (Joules/Mol) 135.23255 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 174.76 174.94 254.42 304.27 414.82 (Kelvin) 516.23 589.77 593.19 681.64 739.01 768.97 825.44 911.31 921.83 933.59 1001.12 1051.63 1062.56 1083.42 1120.79 1140.33 1189.90 1213.62 1245.26 1287.75 1327.41 1366.38 1377.77 1420.82 1429.03 1456.95 1457.76 1465.94 1518.61 1527.55 1601.38 1619.00 1682.64 1713.78 1721.47 1748.62 1772.87 1783.13 1892.36 1930.02 1964.20 1977.27 2090.28 2129.72 2155.61 2197.11 2220.94 2229.47 2346.45 2347.63 2377.15 2390.00 2413.70 4491.09 4529.08 4572.22 4572.57 4583.31 4583.87 4597.82 4598.09 4617.07 4617.65 4716.08 4770.91 Zero-point correction= 0.215507 (Hartree/Particle) Thermal correction to Energy= 0.224928 Thermal correction to Enthalpy= 0.225873 Thermal correction to Gibbs Free Energy= 0.181082 Sum of electronic and zero-point Energies= -540.476125 Sum of electronic and thermal Energies= -540.466703 Sum of electronic and thermal Enthalpies= -540.465759 Sum of electronic and thermal Free Energies= -540.510550 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 141.145 40.704 94.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.472 Rotational 0.889 2.981 30.514 Vibrational 139.367 34.743 22.284 Vibration 1 0.609 1.931 3.077 Vibration 2 0.609 1.931 3.075 Vibration 3 0.628 1.871 2.362 Vibration 4 0.643 1.823 2.031 Vibration 5 0.685 1.695 1.484 Vibration 6 0.734 1.557 1.127 Vibration 7 0.774 1.449 0.927 Vibration 8 0.776 1.444 0.919 Vibration 9 0.831 1.308 0.727 Vibration 10 0.869 1.220 0.625 Vibration 11 0.889 1.174 0.577 Vibration 12 0.930 1.088 0.497 Q Log10(Q) Ln(Q) Total Bot 0.510675D-83 -83.291855 -191.786585 Total V=0 0.682811D+16 15.834301 36.459825 Vib (Bot) 0.516614D-97 -97.286834 -224.011214 Vib (Bot) 1 0.168188D+01 0.225796 0.519914 Vib (Bot) 2 0.168013D+01 0.225343 0.518872 Vib (Bot) 3 0.113705D+01 0.055779 0.128436 Vib (Bot) 4 0.938619D+00 -0.027511 -0.063346 Vib (Bot) 5 0.663896D+00 -0.177900 -0.409630 Vib (Bot) 6 0.511260D+00 -0.291358 -0.670877 Vib (Bot) 7 0.431639D+00 -0.364879 -0.840165 Vib (Bot) 8 0.428391D+00 -0.368159 -0.847718 Vib (Bot) 9 0.354896D+00 -0.449898 -1.035929 Vib (Bot) 10 0.316085D+00 -0.500196 -1.151743 Vib (Bot) 11 0.297986D+00 -0.525804 -1.210709 Vib (Bot) 12 0.267282D+00 -0.573030 -1.319451 Vib (V=0) 0.690752D+02 1.839322 4.235195 Vib (V=0) 1 0.225463D+01 0.353076 0.812987 Vib (V=0) 2 0.225295D+01 0.352752 0.812242 Vib (V=0) 3 0.174213D+01 0.241080 0.555107 Vib (V=0) 4 0.156349D+01 0.194094 0.446919 Vib (V=0) 5 0.133112D+01 0.124217 0.286020 Vib (V=0) 6 0.121511D+01 0.084617 0.194837 Vib (V=0) 7 0.116054D+01 0.064660 0.148885 Vib (V=0) 8 0.115842D+01 0.063867 0.147059 Vib (V=0) 9 0.111315D+01 0.046553 0.107193 Vib (V=0) 10 0.109153D+01 0.038036 0.087582 Vib (V=0) 11 0.108206D+01 0.034252 0.078868 Vib (V=0) 12 0.106696D+01 0.028147 0.064810 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949954D+08 7.977702 18.369339 Rotational 0.104058D+07 6.017276 13.855291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005286 -0.000000000 0.000049694 2 6 -0.000005286 -0.000000000 -0.000049694 3 6 0.000036052 0.000000000 -0.000018590 4 6 0.000018573 -0.000000000 0.000059233 5 6 -0.000048569 -0.000000000 -0.000037706 6 6 0.000047528 -0.000000000 -0.000024861 7 6 -0.000001555 -0.000000000 0.000051584 8 6 -0.000029462 -0.000000000 -0.000013521 9 1 0.000001728 -0.000000000 0.000005339 10 1 -0.000000293 -0.000000000 -0.000011252 11 1 -0.000006774 -0.000000000 0.000004356 12 1 0.000000204 -0.000000000 0.000001590 13 1 -0.000009590 -0.000000000 -0.000010405 14 1 -0.000002556 0.000000000 0.000001849 15 6 0.000036052 -0.000000000 0.000018590 16 6 0.000018573 -0.000000000 -0.000059233 17 6 -0.000048569 0.000000000 0.000037706 18 6 0.000047528 0.000000000 0.000024861 19 6 -0.000001555 0.000000000 -0.000051584 20 6 -0.000029462 -0.000000000 0.000013521 21 1 0.000001728 -0.000000000 -0.000005339 22 1 -0.000000293 -0.000000000 0.000011252 23 1 -0.000006774 0.000000000 -0.000004356 24 1 0.000000204 0.000000000 -0.000001590 25 1 -0.000009590 0.000000000 0.000010405 26 1 -0.000002556 0.000000000 -0.000001849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059233 RMS 0.000021958 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042078 RMS 0.000012281 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 --- -0.05299 -0.00204 0.00879 0.01293 0.01381 Eigenvalues --- 0.01686 0.01693 0.01774 0.01776 0.02224 Eigenvalues --- 0.02258 0.02260 0.02353 0.02421 0.02464 Eigenvalues --- 0.02620 0.02631 0.02641 0.02661 0.02713 Eigenvalues --- 0.02796 0.02814 0.02983 0.10022 0.11077 Eigenvalues --- 0.11120 0.11581 0.12075 0.12182 0.12481 Eigenvalues --- 0.12493 0.12930 0.13105 0.14149 0.14965 Eigenvalues --- 0.15742 0.17186 0.17377 0.19285 0.19389 Eigenvalues --- 0.19404 0.19431 0.20804 0.20925 0.28972 Eigenvalues --- 0.29080 0.32050 0.33311 0.34842 0.34984 Eigenvalues --- 0.35766 0.35828 0.35957 0.35964 0.36137 Eigenvalues --- 0.36193 0.36213 0.36223 0.36613 0.37924 Eigenvalues --- 0.41103 0.41551 0.42827 0.42991 0.46600 Eigenvalues --- 0.46638 0.47153 0.47199 0.51220 0.51297 Eigenvalues --- 0.55248 1.05804 Eigenvalue 1 is -5.30D-02 should be greater than 0.000000 Eigenvector: D8 D12 D1 D6 D10 1 -0.33157 -0.33157 -0.29755 -0.27866 -0.27866 D7 D11 D3 D2 D5 1 -0.27494 -0.27494 -0.24413 -0.24413 -0.22203 Eigenvalue 2 is -2.04D-03 should be greater than 0.000000 Eigenvector: D6 D10 D5 D9 D12 1 0.39823 -0.39823 0.38179 -0.38179 -0.30084 D8 D11 D7 D2 D3 1 0.30084 -0.28440 0.28440 -0.09833 0.09833 Angle between quadratic step and forces= 37.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015704 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.72D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57157 -0.00004 0.00000 -0.00010 -0.00010 2.57147 R2 2.78017 0.00001 0.00000 0.00003 0.00003 2.78020 R3 2.05957 0.00000 0.00000 0.00001 0.00001 2.05958 R4 2.78017 0.00001 0.00000 0.00003 0.00003 2.78020 R5 2.05957 0.00000 0.00000 0.00001 0.00001 2.05958 R6 2.67314 0.00002 0.00000 0.00009 0.00009 2.67322 R7 2.66091 -0.00002 0.00000 -0.00009 -0.00009 2.66082 R8 2.62815 -0.00004 0.00000 -0.00013 -0.00013 2.62802 R9 2.05481 0.00001 0.00000 0.00002 0.00002 2.05483 R10 2.63753 0.00003 0.00000 0.00011 0.00011 2.63764 R11 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R12 2.63659 -0.00002 0.00000 -0.00010 -0.00010 2.63649 R13 2.05321 -0.00000 0.00000 -0.00000 -0.00000 2.05321 R14 2.63296 0.00002 0.00000 0.00009 0.00009 2.63305 R15 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R16 2.03765 -0.00000 0.00000 0.00001 0.00001 2.03766 R17 2.67314 0.00002 0.00000 0.00009 0.00009 2.67322 R18 2.66091 -0.00002 0.00000 -0.00009 -0.00009 2.66082 R19 2.62815 -0.00004 0.00000 -0.00013 -0.00013 2.62802 R20 2.05481 0.00001 0.00000 0.00002 0.00002 2.05483 R21 2.63753 0.00003 0.00000 0.00011 0.00011 2.63764 R22 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R23 2.63659 -0.00002 0.00000 -0.00010 -0.00010 2.63649 R24 2.05321 -0.00000 0.00000 -0.00000 -0.00000 2.05321 R25 2.63296 0.00002 0.00000 0.00009 0.00009 2.63305 R26 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R27 2.03765 -0.00000 0.00000 0.00001 0.00001 2.03766 A1 2.44706 0.00004 0.00000 0.00001 0.00001 2.44707 A2 1.93140 -0.00002 0.00000 0.00002 0.00002 1.93141 A3 1.90473 -0.00002 0.00000 -0.00002 -0.00002 1.90470 A4 2.44706 0.00004 0.00000 0.00001 0.00001 2.44707 A5 1.93140 -0.00002 0.00000 0.00002 0.00002 1.93141 A6 1.90473 -0.00002 0.00000 -0.00002 -0.00002 1.90470 A7 2.01148 -0.00003 0.00000 -0.00008 -0.00008 2.01140 A8 2.23906 0.00003 0.00000 0.00008 0.00008 2.23914 A9 2.03265 -0.00000 0.00000 -0.00000 -0.00000 2.03265 A10 2.13316 0.00000 0.00000 -0.00000 -0.00000 2.13316 A11 2.07170 -0.00001 0.00000 -0.00010 -0.00010 2.07160 A12 2.07832 0.00001 0.00000 0.00010 0.00010 2.07842 A13 2.09480 0.00000 0.00000 0.00002 0.00002 2.09482 A14 2.08875 -0.00000 0.00000 0.00003 0.00003 2.08878 A15 2.09963 -0.00000 0.00000 -0.00005 -0.00005 2.09958 A16 2.07689 -0.00000 0.00000 -0.00002 -0.00002 2.07687 A17 2.10392 -0.00001 0.00000 -0.00008 -0.00008 2.10383 A18 2.10238 0.00001 0.00000 0.00010 0.00010 2.10248 A19 2.10792 -0.00000 0.00000 0.00000 0.00000 2.10792 A20 2.09504 0.00001 0.00000 0.00011 0.00011 2.09516 A21 2.08022 -0.00001 0.00000 -0.00012 -0.00012 2.08011 A22 2.12095 -0.00000 0.00000 -0.00000 -0.00000 2.12095 A23 2.10384 0.00000 0.00000 0.00004 0.00004 2.10388 A24 2.05840 -0.00000 0.00000 -0.00004 -0.00004 2.05836 A25 2.01148 -0.00003 0.00000 -0.00008 -0.00008 2.01140 A26 2.23906 0.00003 0.00000 0.00008 0.00008 2.23914 A27 2.03265 -0.00000 0.00000 -0.00000 -0.00000 2.03265 A28 2.13316 0.00000 0.00000 -0.00000 -0.00000 2.13316 A29 2.07170 -0.00001 0.00000 -0.00010 -0.00010 2.07160 A30 2.07832 0.00001 0.00000 0.00010 0.00010 2.07842 A31 2.09480 0.00000 0.00000 0.00002 0.00002 2.09482 A32 2.08875 -0.00000 0.00000 0.00003 0.00003 2.08878 A33 2.09963 -0.00000 0.00000 -0.00005 -0.00005 2.09958 A34 2.07689 -0.00000 0.00000 -0.00002 -0.00002 2.07687 A35 2.10392 -0.00001 0.00000 -0.00008 -0.00008 2.10383 A36 2.10238 0.00001 0.00000 0.00010 0.00010 2.10248 A37 2.10792 -0.00000 0.00000 0.00000 0.00000 2.10792 A38 2.09504 0.00001 0.00000 0.00011 0.00011 2.09516 A39 2.08022 -0.00001 0.00000 -0.00012 -0.00012 2.08011 A40 2.12095 -0.00000 0.00000 -0.00000 -0.00000 2.12095 A41 2.10384 0.00000 0.00000 0.00004 0.00004 2.10388 A42 2.05840 -0.00000 0.00000 -0.00004 -0.00004 2.05836 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D52 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D57 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-3.078422D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3608 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4712 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4712 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4146 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4081 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0874 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3957 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0868 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3952 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3933 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0783 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4146 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4081 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3908 -DE/DX = 0.0 ! ! R20 R(16,25) 1.0874 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3957 -DE/DX = 0.0 ! ! R22 R(17,24) 1.0868 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3952 -DE/DX = 0.0 ! ! R24 R(18,23) 1.0865 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3933 -DE/DX = 0.0 ! ! R26 R(19,22) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,15) 140.2064 -DE/DX = 0.0 ! ! A2 A(2,1,26) 110.6608 -DE/DX = 0.0 ! ! A3 A(15,1,26) 109.1328 -DE/DX = 0.0 ! ! A4 A(1,2,3) 140.2064 -DE/DX = 0.0 ! ! A5 A(1,2,14) 110.6608 -DE/DX = 0.0 ! ! A6 A(3,2,14) 109.1328 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.249 -DE/DX = 0.0 ! ! A8 A(2,3,8) 128.2887 -DE/DX = 0.0 ! ! A9 A(4,3,8) 116.4623 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.2212 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.6999 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.0789 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0233 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6767 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.3 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.997 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.5457 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.4573 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.775 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.037 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.188 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.5213 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.5412 -DE/DX = 0.0 ! ! A24 A(7,8,9) 117.9375 -DE/DX = 0.0 ! ! A25 A(1,15,16) 115.249 -DE/DX = 0.0 ! ! A26 A(1,15,20) 128.2887 -DE/DX = 0.0 ! ! A27 A(16,15,20) 116.4623 -DE/DX = 0.0 ! ! A28 A(15,16,17) 122.2212 -DE/DX = 0.0 ! ! A29 A(15,16,25) 118.6999 -DE/DX = 0.0 ! ! A30 A(17,16,25) 119.0789 -DE/DX = 0.0 ! ! A31 A(16,17,18) 120.0233 -DE/DX = 0.0 ! ! A32 A(16,17,24) 119.6767 -DE/DX = 0.0 ! ! A33 A(18,17,24) 120.3 -DE/DX = 0.0 ! ! A34 A(17,18,19) 118.997 -DE/DX = 0.0 ! ! A35 A(17,18,23) 120.5457 -DE/DX = 0.0 ! ! A36 A(19,18,23) 120.4573 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.775 -DE/DX = 0.0 ! ! A38 A(18,19,22) 120.037 -DE/DX = 0.0 ! ! A39 A(20,19,22) 119.188 -DE/DX = 0.0 ! ! A40 A(15,20,19) 121.5213 -DE/DX = 0.0 ! ! A41 A(15,20,21) 120.5412 -DE/DX = 0.0 ! ! A42 A(19,20,21) 117.9375 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,15,16) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,15,20) 0.0 -DE/DX = 0.0 ! ! D7 D(26,1,15,16) 0.0 -DE/DX = 0.0 ! ! D8 D(26,1,15,20) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D27 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D28 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D37 D(1,15,16,17) 180.0 -DE/DX = 0.0 ! ! D38 D(1,15,16,25) 0.0 -DE/DX = 0.0 ! ! D39 D(20,15,16,17) 0.0 -DE/DX = 0.0 ! ! D40 D(20,15,16,25) 180.0 -DE/DX = 0.0 ! ! D41 D(1,15,20,19) 180.0 -DE/DX = 0.0 ! ! D42 D(1,15,20,21) 0.0 -DE/DX = 0.0 ! ! D43 D(16,15,20,19) 0.0 -DE/DX = 0.0 ! ! D44 D(16,15,20,21) 180.0 -DE/DX = 0.0 ! ! D45 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D46 D(15,16,17,24) 180.0 -DE/DX = 0.0 ! ! D47 D(25,16,17,18) 180.0 -DE/DX = 0.0 ! ! D48 D(25,16,17,24) 0.0 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D50 D(16,17,18,23) 180.0 -DE/DX = 0.0 ! ! D51 D(24,17,18,19) 180.0 -DE/DX = 0.0 ! ! D52 D(24,17,18,23) 0.0 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D54 D(17,18,19,22) 180.0 -DE/DX = 0.0 ! ! D55 D(23,18,19,20) 180.0 -DE/DX = 0.0 ! ! D56 D(23,18,19,22) 0.0 -DE/DX = 0.0 ! ! D57 D(18,19,20,15) 0.0 -DE/DX = 0.0 ! ! D58 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D59 D(22,19,20,15) 180.0 -DE/DX = 0.0 ! ! D60 D(22,19,20,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.830734D-01 0.211152D+00 0.704326D+00 x 0.830734D-01 0.211152D+00 0.704326D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.160497D+03 0.237831D+02 0.264623D+02 aniso 0.204085D+03 0.302423D+02 0.336491D+02 xx 0.154260D+03 0.228589D+02 0.254340D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.459103D+02 0.680320D+01 0.756959D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.281320D+03 0.416873D+02 0.463833D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01159757 -0.00000000 0.48818710 6 -2.55997085 0.00000000 0.48818710 6 -4.69612882 0.00000000 2.26756465 6 -7.11965265 0.00000000 1.13965354 6 -9.32825731 0.00000000 2.56417285 6 -9.19949884 0.00000000 5.19855864 6 -6.83377204 0.00000000 6.36257910 6 -4.62624340 0.00000000 4.92755596 1 -2.84469962 0.00000000 5.91655637 1 -6.69627561 0.00000000 8.41201501 1 -10.91472539 0.00000000 6.32713214 1 -11.14997628 0.00000000 1.61577292 1 -7.25377613 0.00000000 -0.91077419 1 -3.28665948 0.00000000 -1.43892325 6 2.14775554 -0.00000000 2.26756465 6 4.57127937 -0.00000000 1.13965354 6 6.77988403 -0.00000000 2.56417285 6 6.65112556 -0.00000000 5.19855864 6 4.28539876 -0.00000000 6.36257910 6 2.07787011 -0.00000000 4.92755596 1 0.29632634 -0.00000000 5.91655637 1 4.14790232 -0.00000000 8.41201501 1 8.36635210 -0.00000000 6.32713214 1 8.60160299 -0.00000000 1.61577292 1 4.70540284 -0.00000000 -0.91077419 1 0.73828619 -0.00000000 -1.43892325 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.830734D-01 0.211152D+00 0.704326D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.830734D-01 0.211152D+00 0.704326D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.160497D+03 0.237831D+02 0.264623D+02 aniso 0.204085D+03 0.302423D+02 0.336491D+02 xx 0.281320D+03 0.416873D+02 0.463833D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.459103D+02 0.680320D+01 0.756959D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.154260D+03 0.228589D+02 0.254340D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\C14H12\BESSELMAN\10-Sep-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C14H12 cis stilbene\\0,1\C,0.2583374902,0.,-0.0061371696\C,0.2583 374902,0.,1.354678237\C,1.1999435366,0.,2.4850843534\C,0.6030786801,0. ,3.7675579337\C,1.3569018373,0.,4.9363011861\C,2.7509587627,0.,4.86816 51407\C,3.3669318639,0.,3.6162764295\C,2.6075503217,0.,2.4481025774\H, 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QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 20 minutes 11.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 41.6 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 10 15:27:20 2020.