Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/133844/Gau-94929.inp" -scrdir="/scratch/webmo-1704971/133844/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 94930. 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 22-Apr-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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; ----------------------------------------------- C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2 TS ----------------------------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 14 B20 13 A19 12 D18 0 H 13 B21 12 A20 17 D19 0 H 11 B22 10 A21 9 D20 0 H 10 B23 9 A22 8 D21 0 H 9 B24 8 A23 5 D22 0 H 8 B25 5 A24 6 D23 0 H 4 B26 5 A25 6 D24 0 H 3 B27 4 A26 5 D25 0 H 2 B28 1 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.39553 B2 1.39864 B3 1.39085 B4 1.40999 B5 1.39306 B6 1.08773 B7 1.46201 B8 1.35415 B9 1.44222 B10 1.35415 B11 1.46201 B12 1.40999 B13 1.39085 B14 1.39864 B15 1.39553 B16 1.39306 B17 1.08773 B18 1.08688 B19 1.08653 B20 1.08698 B21 1.08608 B22 1.09068 B23 1.08959 B24 1.08959 B25 1.09068 B26 1.08608 B27 1.08698 B28 1.08653 B29 1.08688 A1 119.38764 A2 120.50041 A3 120.95539 A4 120.09945 A5 119.68997 A6 118.83054 A7 127.74315 A8 123.75519 A9 123.75519 A10 127.74315 A11 123.47528 A12 120.95539 A13 120.50041 A14 119.38764 A15 120.09945 A16 119.68997 A17 120.16387 A18 120.25802 A19 119.54646 A20 119.88027 A21 117.42318 A22 116.20257 A23 120.04224 A24 114.83367 A25 119.88027 A26 119.54646 A27 120.35434 A28 120.16387 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 90. D9 180. D10 0. D11 -180. D12 0. D13 0. D14 0. D15 -180. D16 180. D17 180. D18 180. D19 180. D20 0. D21 -90. D22 0. D23 0. D24 180. D25 180. D26 180. D27 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,6) 1.3931 estimate D2E/DX2 ! ! R3 R(1,30) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.3986 estimate D2E/DX2 ! ! R5 R(2,29) 1.0865 estimate D2E/DX2 ! ! R6 R(3,4) 1.3908 estimate D2E/DX2 ! ! R7 R(3,28) 1.087 estimate D2E/DX2 ! ! R8 R(4,5) 1.41 estimate D2E/DX2 ! ! R9 R(4,27) 1.0861 estimate D2E/DX2 ! ! R10 R(5,6) 1.4085 estimate D2E/DX2 ! ! R11 R(5,8) 1.462 estimate D2E/DX2 ! ! R12 R(6,7) 1.0877 estimate D2E/DX2 ! ! R13 R(8,9) 1.3541 estimate D2E/DX2 ! ! R14 R(8,26) 1.0907 estimate D2E/DX2 ! ! R15 R(9,10) 1.4422 estimate D2E/DX2 ! ! R16 R(9,25) 1.0896 estimate D2E/DX2 ! ! R17 R(10,11) 1.3541 estimate D2E/DX2 ! ! R18 R(10,24) 1.0896 estimate D2E/DX2 ! ! R19 R(11,12) 1.462 estimate D2E/DX2 ! ! R20 R(11,23) 1.0907 estimate D2E/DX2 ! ! R21 R(12,13) 1.41 estimate D2E/DX2 ! ! R22 R(12,17) 1.4085 estimate D2E/DX2 ! ! R23 R(13,14) 1.3908 estimate D2E/DX2 ! ! R24 R(13,22) 1.0861 estimate D2E/DX2 ! ! R25 R(14,15) 1.3986 estimate D2E/DX2 ! ! R26 R(14,21) 1.087 estimate D2E/DX2 ! ! R27 R(15,16) 1.3955 estimate D2E/DX2 ! ! R28 R(15,20) 1.0865 estimate D2E/DX2 ! ! R29 R(16,17) 1.3931 estimate D2E/DX2 ! ! R30 R(16,19) 1.0869 estimate D2E/DX2 ! ! R31 R(17,18) 1.0877 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0995 estimate D2E/DX2 ! ! A2 A(2,1,30) 120.1639 estimate D2E/DX2 ! ! A3 A(6,1,30) 119.7367 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.3876 estimate D2E/DX2 ! ! A5 A(1,2,29) 120.3543 estimate D2E/DX2 ! ! A6 A(3,2,29) 120.258 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.5004 estimate D2E/DX2 ! ! A8 A(2,3,28) 119.9531 estimate D2E/DX2 ! ! A9 A(4,3,28) 119.5465 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.9554 estimate D2E/DX2 ! ! A11 A(3,4,27) 119.1643 estimate D2E/DX2 ! ! A12 A(5,4,27) 119.8803 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.6942 estimate D2E/DX2 ! ! A14 A(4,5,8) 123.4753 estimate D2E/DX2 ! ! A15 A(6,5,8) 118.8305 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.3629 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.69 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.9471 estimate D2E/DX2 ! ! A19 A(5,8,9) 127.7432 estimate D2E/DX2 ! ! A20 A(5,8,26) 114.8337 estimate D2E/DX2 ! ! A21 A(9,8,26) 117.4232 estimate D2E/DX2 ! ! A22 A(8,9,10) 123.7552 estimate D2E/DX2 ! ! A23 A(8,9,25) 120.0422 estimate D2E/DX2 ! ! A24 A(10,9,25) 116.2026 estimate D2E/DX2 ! ! A25 A(9,10,11) 123.7552 estimate D2E/DX2 ! ! A26 A(9,10,24) 116.2026 estimate D2E/DX2 ! ! A27 A(11,10,24) 120.0422 estimate D2E/DX2 ! ! A28 A(10,11,12) 127.7432 estimate D2E/DX2 ! ! A29 A(10,11,23) 117.4232 estimate D2E/DX2 ! ! A30 A(12,11,23) 114.8337 estimate D2E/DX2 ! ! A31 A(11,12,13) 123.4753 estimate D2E/DX2 ! ! A32 A(11,12,17) 118.8305 estimate D2E/DX2 ! ! A33 A(13,12,17) 117.6942 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.9554 estimate D2E/DX2 ! ! A35 A(12,13,22) 119.8803 estimate D2E/DX2 ! ! A36 A(14,13,22) 119.1643 estimate D2E/DX2 ! ! A37 A(13,14,15) 120.5004 estimate D2E/DX2 ! ! A38 A(13,14,21) 119.5465 estimate D2E/DX2 ! ! A39 A(15,14,21) 119.9531 estimate D2E/DX2 ! ! A40 A(14,15,16) 119.3876 estimate D2E/DX2 ! ! A41 A(14,15,20) 120.258 estimate D2E/DX2 ! ! A42 A(16,15,20) 120.3543 estimate D2E/DX2 ! ! A43 A(15,16,17) 120.0995 estimate D2E/DX2 ! ! A44 A(15,16,19) 120.1639 estimate D2E/DX2 ! ! A45 A(17,16,19) 119.7367 estimate D2E/DX2 ! ! A46 A(12,17,16) 121.3629 estimate D2E/DX2 ! ! A47 A(12,17,18) 118.9471 estimate D2E/DX2 ! ! A48 A(16,17,18) 119.69 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,29) 180.0 estimate D2E/DX2 ! ! D3 D(30,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(30,1,2,29) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(30,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(30,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,28) 180.0 estimate D2E/DX2 ! ! D11 D(29,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(29,2,3,28) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,27) 180.0 estimate D2E/DX2 ! ! D15 D(28,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(28,3,4,27) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(27,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(27,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,8,26) 180.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,8,26) 0.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(5,8,9,25) 0.0 estimate D2E/DX2 ! ! D31 D(26,8,9,10) 0.0 estimate D2E/DX2 ! ! D32 D(26,8,9,25) 180.0 estimate D2E/DX2 ! ! D33 D(8,9,10,11) 90.0 estimate D2E/DX2 ! ! D34 D(8,9,10,24) -90.0 estimate D2E/DX2 ! ! D35 D(25,9,10,11) -90.0 estimate D2E/DX2 ! ! D36 D(25,9,10,24) 90.0 estimate D2E/DX2 ! ! D37 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D38 D(9,10,11,23) 0.0 estimate D2E/DX2 ! ! D39 D(24,10,11,12) 0.0 estimate D2E/DX2 ! ! D40 D(24,10,11,23) 180.0 estimate D2E/DX2 ! ! D41 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D42 D(10,11,12,17) 180.0 estimate D2E/DX2 ! ! D43 D(23,11,12,13) 180.0 estimate D2E/DX2 ! ! D44 D(23,11,12,17) 0.0 estimate D2E/DX2 ! ! D45 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D46 D(11,12,13,22) 0.0 estimate D2E/DX2 ! ! D47 D(17,12,13,14) 0.0 estimate D2E/DX2 ! ! D48 D(17,12,13,22) 180.0 estimate D2E/DX2 ! ! D49 D(11,12,17,16) 180.0 estimate D2E/DX2 ! ! D50 D(11,12,17,18) 0.0 estimate D2E/DX2 ! ! D51 D(13,12,17,16) 0.0 estimate D2E/DX2 ! ! D52 D(13,12,17,18) 180.0 estimate D2E/DX2 ! ! D53 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D54 D(12,13,14,21) 180.0 estimate D2E/DX2 ! ! D55 D(22,13,14,15) -180.0 estimate D2E/DX2 ! ! D56 D(22,13,14,21) 0.0 estimate D2E/DX2 ! ! D57 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D58 D(13,14,15,20) 180.0 estimate D2E/DX2 ! ! D59 D(21,14,15,16) 180.0 estimate D2E/DX2 ! ! D60 D(21,14,15,20) 0.0 estimate D2E/DX2 ! ! D61 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D62 D(14,15,16,19) -180.0 estimate D2E/DX2 ! ! D63 D(20,15,16,17) 180.0 estimate D2E/DX2 ! ! D64 D(20,15,16,19) 0.0 estimate D2E/DX2 ! ! D65 D(15,16,17,12) 0.0 estimate D2E/DX2 ! ! D66 D(15,16,17,18) 180.0 estimate D2E/DX2 ! ! D67 D(19,16,17,12) -180.0 estimate D2E/DX2 ! ! D68 D(19,16,17,18) 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= 157 maximum allowed number of steps= 180. Search for a saddle point of order 1. 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 1.395534 3 6 0 1.218664 0.000000 2.081869 4 6 0 2.421811 0.000000 1.384094 5 6 0 2.442566 0.000000 -0.025745 6 6 0 1.205216 0.000000 -0.698624 7 1 0 1.197442 0.000000 -1.786328 8 6 0 3.673804 0.000000 -0.814119 9 6 0 4.949288 0.000000 -0.359313 10 6 0 6.106834 0.000000 -1.219603 11 6 0 6.710738 1.125862 -1.668426 12 6 0 7.881325 1.227541 -2.538408 13 6 0 8.569669 0.108368 -3.049987 14 6 0 9.678785 0.266006 -3.874284 15 6 0 10.135240 1.543802 -4.213523 16 6 0 9.467115 2.663874 -3.716971 17 6 0 8.356260 2.505683 -2.891381 18 1 0 7.840519 3.383323 -2.508082 19 1 0 9.810996 3.662743 -3.972544 20 1 0 11.002095 1.662381 -4.857771 21 1 0 10.192252 -0.612775 -4.255894 22 1 0 8.233887 -0.893896 -2.800433 23 1 0 6.288727 2.081430 -1.354786 24 1 0 6.492975 -0.977626 -1.506584 25 1 0 5.146303 0.000000 0.712322 26 1 0 3.525817 0.000000 -1.894709 27 1 0 3.355446 0.000000 1.938969 28 1 0 1.229391 0.000000 3.168798 29 1 0 -0.937587 0.000000 1.944609 30 1 0 -0.939709 0.000000 -0.546131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395534 0.000000 3 C 2.412327 1.398641 0.000000 4 C 2.789424 2.421838 1.390846 0.000000 5 C 2.442702 2.825980 2.437207 1.409992 0.000000 6 C 1.393062 2.416204 2.780526 2.412015 1.408475 7 H 2.150543 3.399723 3.868256 3.398625 2.156382 8 C 3.762928 4.287121 3.796639 2.529749 1.462013 9 C 4.962314 5.251185 4.458355 3.070441 2.528818 10 C 6.227427 6.643219 5.898638 4.512054 3.853849 11 C 7.006084 7.462535 6.745010 5.383340 4.709911 12 C 8.370523 8.893708 8.200297 6.833680 6.115589 13 C 9.096889 9.654721 8.965767 7.580830 6.833680 14 C 10.428793 11.023640 10.349888 8.965767 8.200297 15 C 11.084232 11.686229 11.023640 9.654721 8.893708 16 C 10.513722 11.084232 10.428793 9.096889 8.370523 17 C 9.190518 9.720245 9.053008 7.731483 7.032929 18 H 8.900061 9.389294 8.738621 7.480529 6.837161 19 H 11.200555 11.768075 11.131028 9.834089 9.126153 20 H 12.141151 12.763754 12.109403 10.739910 9.968827 21 H 11.062103 11.670310 11.003092 9.621056 8.850270 22 H 8.742904 9.284508 8.593561 7.217309 6.483621 23 H 6.761352 7.172496 6.469041 5.175602 4.570739 24 H 6.736785 7.178911 6.453767 5.087843 4.422041 25 H 5.195367 5.191456 4.159569 2.806089 2.802666 26 H 4.002662 4.822560 4.597405 3.459679 2.160198 27 H 3.875386 3.399167 2.141555 1.086075 2.166437 28 H 3.398924 2.157746 1.086982 2.146400 3.417148 29 H 2.158837 1.086533 2.160615 3.405838 3.912510 30 H 1.086882 2.157108 3.400729 3.876285 3.422073 6 7 8 9 10 6 C 0.000000 7 H 1.087732 0.000000 8 C 2.471288 2.660368 0.000000 9 C 3.759416 4.014065 1.354145 0.000000 10 C 4.929227 4.941994 2.466587 1.442224 0.000000 11 C 5.702531 5.628312 3.349683 2.466587 1.354145 12 C 7.032929 6.837161 4.709911 3.853849 2.528818 13 C 7.731483 7.480529 5.383340 4.512054 3.070441 14 C 9.053008 8.738621 6.745010 5.898638 4.458355 15 C 9.720245 9.389294 7.462535 6.643219 5.251185 16 C 9.190518 8.900061 7.006084 6.227427 4.962314 17 C 7.888223 7.664741 5.702531 4.929227 3.759416 18 H 7.664741 7.489878 5.628312 4.941994 4.014065 19 H 9.909273 9.611895 7.813863 7.078653 5.891960 20 H 10.772226 10.408097 8.533374 7.722442 6.321658 21 H 9.684858 9.347772 7.396720 6.561060 5.126909 22 H 7.390458 7.165125 5.053598 4.188879 2.796861 23 H 5.532177 5.517224 3.385630 2.667848 2.093731 24 H 5.437733 5.392279 3.063166 2.157534 1.089594 25 H 4.186041 4.672981 2.120914 1.089594 2.157534 26 H 2.610710 2.330896 1.090676 2.093731 2.667848 27 H 3.402996 4.305208 2.771434 2.796861 4.188879 28 H 3.867498 4.955229 4.673199 5.126909 6.561060 29 H 3.402688 4.298633 5.373594 6.321658 7.722442 30 H 2.150339 2.470932 4.621290 5.891960 7.078653 11 12 13 14 15 11 C 0.000000 12 C 1.462013 0.000000 13 C 2.529749 1.409992 0.000000 14 C 3.796639 2.437207 1.390846 0.000000 15 C 4.287121 2.825980 2.421838 1.398641 0.000000 16 C 3.762928 2.442702 2.789424 2.412327 1.395534 17 C 2.471288 1.408475 2.412015 2.780526 2.416204 18 H 2.660368 2.156382 3.398625 3.868256 3.399723 19 H 4.621290 3.422073 3.876285 3.400729 2.157108 20 H 5.373594 3.912510 3.405838 2.160615 1.086533 21 H 4.673199 3.417148 2.146400 1.086982 2.157746 22 H 2.771434 2.166437 1.086075 2.141555 3.399167 23 H 1.090676 2.160198 3.459679 4.597405 4.822560 24 H 2.120914 2.802666 2.806089 4.159569 5.191456 25 H 3.063166 4.422041 5.087843 6.453767 7.178911 26 H 3.385630 4.570739 5.175602 6.469041 7.172496 27 H 5.053598 6.483621 7.217309 8.593561 9.284508 28 H 7.396720 8.850270 9.621056 11.003092 11.670310 29 H 8.533374 9.968827 10.739910 12.109403 12.763754 30 H 7.813863 9.126153 9.834090 11.131028 11.768075 16 17 18 19 20 16 C 0.000000 17 C 1.393062 0.000000 18 H 2.150543 1.087732 0.000000 19 H 1.086882 2.150339 2.470932 0.000000 20 H 2.158837 3.402688 4.298633 2.490741 0.000000 21 H 3.398924 3.867498 4.955229 4.301824 2.488862 22 H 3.875386 3.402996 4.305208 4.962265 4.293036 23 H 4.002662 2.610710 2.330896 4.664717 5.887473 24 H 5.195367 4.186041 4.672981 6.214760 6.207436 25 H 6.736785 5.437733 5.392279 7.557977 8.251045 26 H 6.761352 5.532177 5.517224 7.565485 8.212063 27 H 8.742904 7.390458 7.165125 9.488719 10.364865 28 H 11.062103 9.684858 9.347772 11.749825 12.755197 29 H 12.141151 10.772226 10.408097 12.804703 13.841672 30 H 11.200555 9.909273 9.611895 11.863121 12.804703 21 22 23 24 25 21 H 0.000000 22 H 2.456132 0.000000 23 H 5.559916 3.837461 0.000000 24 H 4.623470 2.170676 3.069623 0.000000 25 H 7.107760 4.761478 3.148082 2.773593 0.000000 26 H 7.098735 4.877019 3.501077 3.148082 3.069623 27 H 9.246282 6.860042 4.877019 4.761478 2.170676 28 H 11.654802 9.246282 7.098735 7.107760 4.623470 29 H 12.755197 10.364865 8.212063 8.251045 6.207436 30 H 11.749825 9.488720 7.565485 7.557977 6.214760 26 27 28 29 30 26 H 0.000000 27 H 3.837461 0.000000 28 H 5.559916 2.456132 0.000000 29 H 5.887473 4.293036 2.488862 0.000000 30 H 4.664717 4.962265 4.301824 2.490741 0.000000 Stoichiometry C16H14 Framework group C2[X(C16H14)] Deg. of freedom 43 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350332 5.245175 1.048583 2 6 0 -0.652182 5.806603 0.256573 3 6 0 -1.347480 4.996433 -0.646965 4 6 0 -1.045896 3.643261 -0.758432 5 6 0 -0.036551 3.057576 0.032943 6 6 0 0.652182 3.889817 0.936726 7 1 0 1.434849 3.459159 1.557311 8 6 0 0.325455 1.642916 -0.038955 9 6 0 -0.212949 0.688952 -0.835060 10 6 0 0.212949 -0.688952 -0.835060 11 6 0 -0.325455 -1.642916 -0.038955 12 6 0 0.036551 -3.057576 0.032943 13 6 0 1.045896 -3.643261 -0.758432 14 6 0 1.347480 -4.996433 -0.646965 15 6 0 0.652182 -5.806603 0.256573 16 6 0 -0.350332 -5.245175 1.048583 17 6 0 -0.652182 -3.889817 0.936726 18 1 0 -1.434849 -3.459159 1.557311 19 1 0 -0.898614 -5.863097 1.754891 20 1 0 0.891017 -6.863240 0.340421 21 1 0 2.130080 -5.424146 -1.268357 22 1 0 1.599452 -3.034271 -1.467140 23 1 0 -1.126281 -1.340103 0.636734 24 1 0 1.015480 -0.944461 -1.526346 25 1 0 -1.015480 0.944461 -1.526346 26 1 0 1.126281 1.340103 0.636734 27 1 0 -1.599452 3.034271 -1.467140 28 1 0 -2.130080 5.424146 -1.268357 29 1 0 -0.891017 6.863240 0.340421 30 1 0 0.898614 5.863097 1.754891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3297885 0.1466708 0.1461922 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted cartesian basis functions of B symmetry. There are 134 symmetry adapted basis functions of A symmetry. There are 134 symmetry adapted basis functions of B symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.3883145927 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 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= 268 RedAO= T EigKep= 4.59D-04 NBF= 134 134 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 134 134 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 (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.100199197 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19719 -10.19719 -10.19102 -10.19098 -10.18983 Alpha occ. eigenvalues -- -10.18947 -10.18943 -10.18943 -10.18899 -10.18899 Alpha occ. eigenvalues -- -10.18849 -10.18849 -10.18818 -10.18818 -10.18801 Alpha occ. eigenvalues -- -10.18801 -0.85571 -0.85379 -0.81085 -0.77700 Alpha occ. eigenvalues -- -0.74599 -0.74292 -0.74172 -0.69886 -0.63836 Alpha occ. eigenvalues -- -0.61003 -0.60291 -0.59271 -0.56621 -0.53785 Alpha occ. eigenvalues -- -0.51285 -0.51278 -0.47449 -0.46182 -0.45610 Alpha occ. eigenvalues -- -0.44787 -0.43861 -0.42501 -0.41787 -0.41769 Alpha occ. eigenvalues -- -0.40625 -0.38295 -0.37147 -0.36910 -0.36644 Alpha occ. eigenvalues -- -0.34980 -0.33987 -0.33693 -0.33431 -0.29313 Alpha occ. eigenvalues -- -0.29203 -0.24911 -0.24911 -0.21685 -0.21625 Alpha virt. eigenvalues -- -0.03360 -0.03182 0.00253 0.00255 0.05625 Alpha virt. eigenvalues -- 0.06351 0.09415 0.09729 0.11321 0.11465 Alpha virt. eigenvalues -- 0.13924 0.14786 0.16096 0.16253 0.17113 Alpha virt. eigenvalues -- 0.17310 0.17643 0.17889 0.19273 0.19746 Alpha virt. eigenvalues -- 0.22647 0.22864 0.25745 0.26886 0.29358 Alpha virt. eigenvalues -- 0.29731 0.30489 0.30647 0.32379 0.33546 Alpha virt. eigenvalues -- 0.35142 0.38716 0.39093 0.41614 0.42774 Alpha virt. eigenvalues -- 0.45513 0.50582 0.51554 0.51861 0.52927 Alpha virt. eigenvalues -- 0.53649 0.55202 0.55343 0.56179 0.56607 Alpha virt. eigenvalues -- 0.56808 0.57107 0.57490 0.58367 0.58820 Alpha virt. eigenvalues -- 0.59722 0.59797 0.60069 0.60448 0.60722 Alpha virt. eigenvalues -- 0.60902 0.61979 0.62007 0.62371 0.62401 Alpha virt. eigenvalues -- 0.63234 0.63434 0.64934 0.65173 0.67655 Alpha virt. eigenvalues -- 0.68231 0.69901 0.74507 0.74899 0.75203 Alpha virt. eigenvalues -- 0.79113 0.79157 0.81580 0.83229 0.83343 Alpha virt. eigenvalues -- 0.83391 0.83931 0.84126 0.85285 0.85375 Alpha virt. eigenvalues -- 0.87216 0.87923 0.88048 0.91311 0.91588 Alpha virt. eigenvalues -- 0.92915 0.93206 0.94389 0.94465 0.95288 Alpha virt. eigenvalues -- 0.96089 0.99749 1.00810 1.01908 1.01961 Alpha virt. eigenvalues -- 1.03888 1.04672 1.08736 1.10375 1.14673 Alpha virt. eigenvalues -- 1.15049 1.17460 1.17861 1.20175 1.21417 Alpha virt. eigenvalues -- 1.22751 1.25624 1.25750 1.27212 1.30029 Alpha virt. eigenvalues -- 1.32430 1.34180 1.37642 1.43183 1.43449 Alpha virt. eigenvalues -- 1.44071 1.45112 1.46101 1.46489 1.47713 Alpha virt. eigenvalues -- 1.47715 1.49405 1.49428 1.51318 1.51403 Alpha virt. eigenvalues -- 1.51885 1.54338 1.54477 1.58508 1.75361 Alpha virt. eigenvalues -- 1.77632 1.77734 1.79618 1.80799 1.81298 Alpha virt. eigenvalues -- 1.82397 1.84311 1.89046 1.89925 1.90106 Alpha virt. eigenvalues -- 1.91323 1.91951 1.93331 1.94497 1.97807 Alpha virt. eigenvalues -- 1.98101 2.00671 2.01532 2.04883 2.05212 Alpha virt. eigenvalues -- 2.09558 2.10309 2.13775 2.13828 2.14444 Alpha virt. eigenvalues -- 2.15028 2.15855 2.16578 2.16733 2.21560 Alpha virt. eigenvalues -- 2.23975 2.25921 2.26940 2.28078 2.29300 Alpha virt. eigenvalues -- 2.31392 2.31413 2.33806 2.35063 2.37736 Alpha virt. eigenvalues -- 2.48695 2.50561 2.53495 2.53659 2.59116 Alpha virt. eigenvalues -- 2.59238 2.63169 2.64367 2.64405 2.66012 Alpha virt. eigenvalues -- 2.67148 2.68967 2.71293 2.75140 2.75482 Alpha virt. eigenvalues -- 2.76051 2.77163 2.78892 2.88197 2.89523 Alpha virt. eigenvalues -- 2.89721 2.98198 3.01359 3.17148 3.20746 Alpha virt. eigenvalues -- 3.41981 3.42370 4.08135 4.08378 4.10278 Alpha virt. eigenvalues -- 4.10476 4.11929 4.11943 4.19416 4.19834 Alpha virt. eigenvalues -- 4.29064 4.32960 4.33168 4.35325 4.44317 Alpha virt. eigenvalues -- 4.48434 4.71779 4.72368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.874824 0.548484 -0.024991 -0.043472 -0.011090 0.505446 2 C 0.548484 4.860270 0.542640 -0.036003 -0.033987 -0.034473 3 C -0.024991 0.542640 4.871602 0.520370 -0.010682 -0.047080 4 C -0.043472 -0.036003 0.520370 5.022934 0.527100 -0.061344 5 C -0.011090 -0.033987 -0.010682 0.527100 4.603404 0.506846 6 C 0.505446 -0.034473 -0.047080 -0.061344 0.506846 5.045867 7 H -0.046384 0.004801 0.000332 0.006213 -0.044880 0.353635 8 C 0.006583 0.000411 0.007170 -0.066458 0.380621 -0.041990 9 C -0.000315 0.000028 0.000089 -0.014851 -0.015782 0.006862 10 C 0.000001 0.000000 -0.000004 0.000369 0.004705 -0.000231 11 C 0.000000 -0.000000 0.000000 0.000008 0.000132 -0.000007 12 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 -0.000002 -0.000056 -0.000001 24 H -0.000000 -0.000000 0.000000 0.000006 -0.000112 0.000004 25 H 0.000008 -0.000004 0.000117 0.003873 -0.012543 0.000023 26 H 0.000347 -0.000007 -0.000151 0.006498 -0.040744 -0.010382 27 H 0.000248 0.004898 -0.048434 0.349804 -0.037407 0.006460 28 H 0.004572 -0.043059 0.357293 -0.039114 0.003234 0.000872 29 H -0.042945 0.358820 -0.043001 0.004751 0.000659 0.004692 30 H 0.357388 -0.043025 0.004619 0.000801 0.003331 -0.038939 7 8 9 10 11 12 1 C -0.046384 0.006583 -0.000315 0.000001 0.000000 0.000000 2 C 0.004801 0.000411 0.000028 0.000000 -0.000000 0.000000 3 C 0.000332 0.007170 0.000089 -0.000004 0.000000 0.000000 4 C 0.006213 -0.066458 -0.014851 0.000369 0.000008 -0.000000 5 C -0.044880 0.380621 -0.015782 0.004705 0.000132 0.000000 6 C 0.353635 -0.041990 0.006862 -0.000231 -0.000007 -0.000000 7 H 0.605394 -0.010015 0.000252 -0.000010 -0.000001 -0.000000 8 C -0.010015 5.003862 0.601295 -0.024260 -0.005525 0.000132 9 C 0.000252 0.601295 5.014804 0.361697 -0.024260 0.004705 10 C -0.000010 -0.024260 0.361697 5.014804 0.601295 -0.015782 11 C -0.000001 -0.005525 -0.024260 0.601295 5.003862 0.380621 12 C -0.000000 0.000132 0.004705 -0.015782 0.380621 4.603404 13 C -0.000000 0.000008 0.000369 -0.014851 -0.066458 0.527100 14 C 0.000000 0.000000 -0.000004 0.000089 0.007170 -0.010682 15 C -0.000000 -0.000000 0.000000 0.000028 0.000411 -0.033987 16 C -0.000000 0.000000 0.000001 -0.000315 0.006583 -0.011090 17 C 0.000000 -0.000007 -0.000231 0.006862 -0.041990 0.506846 18 H -0.000000 -0.000001 -0.000010 0.000252 -0.010015 -0.044880 19 H 0.000000 -0.000000 -0.000000 0.000002 -0.000165 0.003331 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000659 21 H 0.000000 0.000000 -0.000000 0.000003 -0.000182 0.003234 22 H 0.000000 -0.000007 -0.000010 0.005788 -0.014854 -0.037407 23 H 0.000000 0.001652 -0.004441 -0.064573 0.355177 -0.040744 24 H 0.000000 -0.002447 -0.050370 0.353301 -0.038390 -0.012543 25 H 0.000006 -0.038390 0.353301 -0.050370 -0.002447 -0.000112 26 H 0.007760 0.355177 -0.064573 -0.004441 0.001652 -0.000056 27 H -0.000174 -0.014854 0.005788 -0.000010 -0.000007 -0.000000 28 H 0.000018 -0.000182 0.000003 -0.000000 0.000000 -0.000000 29 H -0.000180 0.000005 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.005668 -0.000165 0.000002 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 2 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 3 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 6 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 C 0.000008 0.000000 -0.000000 0.000000 -0.000007 -0.000001 9 C 0.000369 -0.000004 0.000000 0.000001 -0.000231 -0.000010 10 C -0.014851 0.000089 0.000028 -0.000315 0.006862 0.000252 11 C -0.066458 0.007170 0.000411 0.006583 -0.041990 -0.010015 12 C 0.527100 -0.010682 -0.033987 -0.011090 0.506846 -0.044880 13 C 5.022934 0.520370 -0.036003 -0.043472 -0.061344 0.006213 14 C 0.520370 4.871602 0.542640 -0.024991 -0.047080 0.000332 15 C -0.036003 0.542640 4.860270 0.548484 -0.034473 0.004801 16 C -0.043472 -0.024991 0.548484 4.874824 0.505446 -0.046384 17 C -0.061344 -0.047080 -0.034473 0.505446 5.045867 0.353635 18 H 0.006213 0.000332 0.004801 -0.046384 0.353635 0.605394 19 H 0.000801 0.004619 -0.043025 0.357388 -0.038939 -0.005668 20 H 0.004751 -0.043001 0.358820 -0.042945 0.004692 -0.000180 21 H -0.039114 0.357293 -0.043059 0.004572 0.000872 0.000018 22 H 0.349804 -0.048434 0.004898 0.000248 0.006460 -0.000174 23 H 0.006498 -0.000151 -0.000007 0.000347 -0.010382 0.007760 24 H 0.003873 0.000117 -0.000004 0.000008 0.000023 0.000006 25 H 0.000006 0.000000 -0.000000 -0.000000 0.000004 0.000000 26 H -0.000002 -0.000000 0.000000 -0.000000 -0.000001 0.000000 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 C 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000006 5 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000056 -0.000112 6 C 0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000000 0.000000 0.000000 -0.000007 0.001652 -0.002447 9 C -0.000000 -0.000000 -0.000000 -0.000010 -0.004441 -0.050370 10 C 0.000002 -0.000000 0.000003 0.005788 -0.064573 0.353301 11 C -0.000165 0.000005 -0.000182 -0.014854 0.355177 -0.038390 12 C 0.003331 0.000659 0.003234 -0.037407 -0.040744 -0.012543 13 C 0.000801 0.004751 -0.039114 0.349804 0.006498 0.003873 14 C 0.004619 -0.043001 0.357293 -0.048434 -0.000151 0.000117 15 C -0.043025 0.358820 -0.043059 0.004898 -0.000007 -0.000004 16 C 0.357388 -0.042945 0.004572 0.000248 0.000347 0.000008 17 C -0.038939 0.004692 0.000872 0.006460 -0.010382 0.000023 18 H -0.005668 -0.000180 0.000018 -0.000174 0.007760 0.000006 19 H 0.597113 -0.005478 -0.000189 0.000017 -0.000010 0.000000 20 H -0.005478 0.598708 -0.005438 -0.000179 -0.000000 -0.000000 21 H -0.000189 -0.005438 0.597738 -0.005646 0.000002 0.000004 22 H 0.000017 -0.000179 -0.005646 0.606483 -0.000027 0.005579 23 H -0.000010 -0.000000 0.000002 -0.000027 0.613442 0.006506 24 H 0.000000 -0.000000 0.000004 0.005579 0.006506 0.588748 25 H 0.000000 0.000000 0.000000 0.000005 0.000753 0.003144 26 H 0.000000 0.000000 0.000000 0.000002 0.000243 0.000753 27 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000005 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000008 0.000347 0.000248 0.004572 -0.042945 0.357388 2 C -0.000004 -0.000007 0.004898 -0.043059 0.358820 -0.043025 3 C 0.000117 -0.000151 -0.048434 0.357293 -0.043001 0.004619 4 C 0.003873 0.006498 0.349804 -0.039114 0.004751 0.000801 5 C -0.012543 -0.040744 -0.037407 0.003234 0.000659 0.003331 6 C 0.000023 -0.010382 0.006460 0.000872 0.004692 -0.038939 7 H 0.000006 0.007760 -0.000174 0.000018 -0.000180 -0.005668 8 C -0.038390 0.355177 -0.014854 -0.000182 0.000005 -0.000165 9 C 0.353301 -0.064573 0.005788 0.000003 -0.000000 0.000002 10 C -0.050370 -0.004441 -0.000010 -0.000000 -0.000000 -0.000000 11 C -0.002447 0.001652 -0.000007 0.000000 0.000000 -0.000000 12 C -0.000112 -0.000056 -0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000006 -0.000002 0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 C 0.000004 -0.000001 0.000000 0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000005 0.000002 0.000000 0.000000 0.000000 0.000000 23 H 0.000753 0.000243 0.000002 0.000000 0.000000 0.000000 24 H 0.003144 0.000753 0.000005 0.000000 0.000000 0.000000 25 H 0.588748 0.006506 0.005579 0.000004 -0.000000 0.000000 26 H 0.006506 0.613442 -0.000027 0.000002 -0.000000 -0.000010 27 H 0.005579 -0.000027 0.606483 -0.005646 -0.000179 0.000017 28 H 0.000004 0.000002 -0.005646 0.597738 -0.005438 -0.000189 29 H -0.000000 -0.000000 -0.000179 -0.005438 0.598708 -0.005478 30 H 0.000000 -0.000010 0.000017 -0.000189 -0.005478 0.597113 Mulliken charges: 1 1 C -0.128704 2 C -0.129794 3 C -0.129889 4 C -0.181483 5 C 0.177251 6 C -0.196260 7 H 0.128902 8 C -0.152615 9 C -0.174346 10 C -0.174346 11 C -0.152615 12 C 0.177251 13 C -0.181483 14 C -0.129889 15 C -0.129794 16 C -0.128704 17 C -0.196260 18 H 0.128902 19 H 0.130203 20 H 0.129587 21 H 0.129892 22 H 0.127456 23 H 0.128012 24 H 0.141789 25 H 0.141789 26 H 0.128012 27 H 0.127456 28 H 0.129892 29 H 0.129587 30 H 0.130203 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001498 2 C -0.000207 3 C 0.000004 4 C -0.054027 5 C 0.177251 6 C -0.067358 8 C -0.024603 9 C -0.032557 10 C -0.032557 11 C -0.024603 12 C 0.177251 13 C -0.054027 14 C 0.000004 15 C -0.000207 16 C 0.001498 17 C -0.067358 Electronic spatial extent (au): = 7119.0759 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0411 Tot= 0.0411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.6072 YY= -82.1849 ZZ= -91.2705 XY= -2.5291 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5863 YY= 5.8360 ZZ= -3.2496 XY= -2.5291 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.5482 XYY= 0.0000 XXY= 0.0000 XXZ= -4.7670 XZZ= 0.0000 YZZ= -0.0000 YYZ= 21.0014 XYZ= 31.7854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.2075 YYYY= -8158.8189 ZZZZ= -433.9100 XXXY= 337.9077 XXXZ= -0.0000 YYYX= 179.4151 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1550.1395 XXZZ= -132.2450 YYZZ= -1568.3054 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 125.5246 N-N= 8.713883145927D+02 E-N=-3.173168800682D+03 KE= 6.120287444903D+02 Symmetry A KE= 3.074520057061D+02 Symmetry B KE= 3.045767387842D+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 -0.000603992 0.000008050 0.000794591 2 6 0.000263033 -0.000001366 -0.000403920 3 6 -0.000533899 0.000000817 0.000143460 4 6 0.000061301 0.000020739 -0.001524864 5 6 -0.005214411 -0.000154834 0.003755517 6 6 0.002067544 -0.000010135 0.000350089 7 1 0.000019612 0.000008903 -0.000030518 8 6 0.012491276 0.000423144 0.001880818 9 6 -0.029898557 0.001356717 0.009257883 10 6 0.022883215 0.010404079 -0.018697230 11 6 -0.007398638 -0.008960641 0.004971474 12 6 0.005249394 0.000096188 -0.003708447 13 6 -0.000781903 0.001187307 0.000555272 14 6 0.000412125 0.000203329 -0.000307310 15 6 -0.000362008 0.000167291 0.000270747 16 6 0.000764698 -0.000277465 -0.000578355 17 6 -0.001158226 -0.001514280 0.000873424 18 1 -0.000032555 0.000012795 0.000013103 19 1 0.000016974 0.000011591 -0.000012005 20 1 0.000021119 -0.000000039 -0.000016896 21 1 0.000033394 -0.000012022 -0.000023027 22 1 -0.000093420 -0.000014506 0.000069609 23 1 -0.000296390 -0.000617087 0.000000441 24 1 0.003054050 -0.000949527 -0.000320661 25 1 -0.001554498 -0.001564382 0.002338352 26 1 0.000559235 0.000176444 0.000353225 27 1 0.000102158 -0.000000143 -0.000057851 28 1 -0.000025365 -0.000001438 0.000033830 29 1 -0.000021671 0.000000963 0.000016154 30 1 -0.000023596 -0.000000490 0.000003095 ------------------------------------------------------------------- Cartesian Forces: Max 0.029898557 RMS 0.005167460 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027994183 RMS 0.002735119 Search for a saddle point. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01268 0.01268 0.01530 0.01754 0.01754 Eigenvalues --- 0.01993 0.01993 0.01998 0.01998 0.02067 Eigenvalues --- 0.02067 0.02086 0.02086 0.02126 0.02126 Eigenvalues --- 0.02133 0.02133 0.02134 0.02134 0.02147 Eigenvalues --- 0.02147 0.02164 0.02164 0.02168 0.02168 Eigenvalues --- 0.02695 0.02695 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.23464 Eigenvalues --- 0.23464 0.25000 0.25000 0.34735 0.34735 Eigenvalues --- 0.34860 0.34860 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35270 0.36714 0.36714 0.39282 Eigenvalues --- 0.41104 0.41104 0.41640 0.41640 0.44846 Eigenvalues --- 0.44846 0.45287 0.45287 0.46348 0.46348 Eigenvalues --- 0.47005 0.47005 0.54149 0.54149 Eigenvectors required to have negative eigenvalues: D26 D25 D28 D27 D43 1 0.49711 0.49711 0.49711 0.49711 0.05367 D41 D44 D42 D18 D23 1 0.05367 0.05367 0.05367 -0.00000 0.00000 RFO step: Lambda0=1.268450008D-02 Lambda=-2.99483844D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08265590 RMS(Int)= 0.00172853 Iteration 2 RMS(Cart)= 0.00294843 RMS(Int)= 0.00002804 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00002799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002799 ClnCor: largest displacement from symmetrization is 1.68D-01 for atom 25. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 -0.00055 0.00000 -0.00108 -0.00108 2.63609 R2 2.63251 0.00070 0.00000 0.00148 0.00148 2.63398 R3 2.05391 0.00002 0.00000 0.00005 0.00005 2.05396 R4 2.64305 -0.00032 0.00000 -0.00059 -0.00059 2.64245 R5 2.05325 0.00003 0.00000 0.00008 0.00008 2.05332 R6 2.62832 0.00042 0.00000 0.00088 0.00088 2.62920 R7 2.05410 0.00003 0.00000 0.00009 0.00009 2.05419 R8 2.66450 -0.00124 0.00000 -0.00290 -0.00290 2.66160 R9 2.05238 0.00006 0.00000 0.00016 0.00016 2.05255 R10 2.66163 -0.00153 0.00000 -0.00352 -0.00352 2.65811 R11 2.76280 0.00495 0.00000 0.01338 0.01338 2.77618 R12 2.05552 0.00003 0.00000 0.00009 0.00009 2.05560 R13 2.55896 -0.01039 0.00000 -0.01909 -0.01909 2.53987 R14 2.06108 -0.00043 0.00000 -0.00122 -0.00122 2.05986 R15 2.72541 0.02799 0.00000 0.07073 0.07073 2.79613 R16 2.05903 0.00202 0.00000 0.00574 0.00574 2.06478 R17 2.55896 -0.01039 0.00000 -0.01909 -0.01909 2.53987 R18 2.05903 0.00202 0.00000 0.00574 0.00574 2.06478 R19 2.76280 0.00495 0.00000 0.01338 0.01338 2.77618 R20 2.06108 -0.00043 0.00000 -0.00122 -0.00122 2.05986 R21 2.66450 -0.00124 0.00000 -0.00290 -0.00290 2.66160 R22 2.66163 -0.00153 0.00000 -0.00352 -0.00352 2.65811 R23 2.62832 0.00042 0.00000 0.00088 0.00088 2.62920 R24 2.05238 0.00006 0.00000 0.00016 0.00016 2.05255 R25 2.64305 -0.00032 0.00000 -0.00059 -0.00059 2.64245 R26 2.05410 0.00003 0.00000 0.00009 0.00009 2.05419 R27 2.63718 -0.00055 0.00000 -0.00108 -0.00108 2.63609 R28 2.05325 0.00003 0.00000 0.00008 0.00008 2.05332 R29 2.63251 0.00070 0.00000 0.00148 0.00148 2.63398 R30 2.05391 0.00002 0.00000 0.00005 0.00005 2.05396 R31 2.05552 0.00003 0.00000 0.00009 0.00009 2.05560 A1 2.09613 -0.00011 0.00000 -0.00030 -0.00030 2.09583 A2 2.09726 0.00004 0.00000 0.00006 0.00006 2.09732 A3 2.08980 0.00007 0.00000 0.00024 0.00024 2.09004 A4 2.08371 -0.00016 0.00000 -0.00031 -0.00031 2.08340 A5 2.10058 0.00008 0.00000 0.00017 0.00017 2.10075 A6 2.09890 0.00008 0.00000 0.00014 0.00014 2.09904 A7 2.10313 -0.00016 0.00000 -0.00054 -0.00054 2.10259 A8 2.09358 0.00006 0.00000 0.00011 0.00011 2.09368 A9 2.08648 0.00011 0.00000 0.00043 0.00043 2.08691 A10 2.11107 0.00015 0.00000 0.00048 0.00048 2.11155 A11 2.07981 0.00003 0.00000 0.00040 0.00040 2.08021 A12 2.09231 -0.00018 0.00000 -0.00088 -0.00088 2.09143 A13 2.05415 0.00020 0.00000 0.00044 0.00044 2.05459 A14 2.15505 0.00025 0.00000 0.00115 0.00115 2.15620 A15 2.07398 -0.00045 0.00000 -0.00159 -0.00159 2.07239 A16 2.11818 0.00009 0.00000 0.00023 0.00023 2.11841 A17 2.08898 -0.00003 0.00000 0.00001 0.00001 2.08899 A18 2.07602 -0.00007 0.00000 -0.00024 -0.00024 2.07578 A19 2.22954 -0.00008 0.00000 -0.00037 -0.00037 2.22917 A20 2.00423 0.00056 0.00000 0.00338 0.00338 2.00761 A21 2.04942 -0.00048 0.00000 -0.00302 -0.00302 2.04641 A22 2.15994 0.00169 0.00000 0.00760 0.00753 2.16747 A23 2.09513 -0.00286 0.00000 -0.01613 -0.01619 2.07894 A24 2.02812 0.00116 0.00000 0.00853 0.00846 2.03658 A25 2.15994 0.00169 0.00000 0.00760 0.00753 2.16747 A26 2.02812 0.00116 0.00000 0.00853 0.00846 2.03658 A27 2.09513 -0.00286 0.00000 -0.01613 -0.01619 2.07894 A28 2.22954 -0.00008 0.00000 -0.00037 -0.00037 2.22917 A29 2.04942 -0.00048 0.00000 -0.00302 -0.00302 2.04641 A30 2.00423 0.00056 0.00000 0.00338 0.00338 2.00761 A31 2.15505 0.00025 0.00000 0.00115 0.00115 2.15620 A32 2.07398 -0.00045 0.00000 -0.00159 -0.00159 2.07239 A33 2.05415 0.00020 0.00000 0.00044 0.00044 2.05459 A34 2.11107 0.00015 0.00000 0.00048 0.00048 2.11155 A35 2.09231 -0.00018 0.00000 -0.00088 -0.00088 2.09143 A36 2.07981 0.00003 0.00000 0.00040 0.00040 2.08021 A37 2.10313 -0.00016 0.00000 -0.00054 -0.00054 2.10259 A38 2.08648 0.00011 0.00000 0.00043 0.00043 2.08691 A39 2.09358 0.00006 0.00000 0.00011 0.00011 2.09368 A40 2.08371 -0.00016 0.00000 -0.00031 -0.00031 2.08340 A41 2.09890 0.00008 0.00000 0.00014 0.00014 2.09904 A42 2.10058 0.00008 0.00000 0.00017 0.00017 2.10075 A43 2.09613 -0.00011 0.00000 -0.00030 -0.00030 2.09583 A44 2.09726 0.00004 0.00000 0.00006 0.00006 2.09732 A45 2.08980 0.00007 0.00000 0.00024 0.00024 2.09004 A46 2.11818 0.00009 0.00000 0.00023 0.00023 2.11841 A47 2.07602 -0.00007 0.00000 -0.00024 -0.00024 2.07578 A48 2.08898 -0.00003 0.00000 0.00001 0.00001 2.08899 D1 0.00000 0.00000 0.00000 0.00012 0.00012 0.00012 D2 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D3 -3.14159 0.00000 0.00000 0.00011 0.00011 -3.14148 D4 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D5 -0.00000 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 D6 3.14159 0.00000 0.00000 0.00020 0.00020 -3.14139 D7 3.14159 -0.00000 0.00000 -0.00004 -0.00004 3.14155 D8 -0.00000 0.00000 0.00000 0.00021 0.00021 0.00021 D9 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D10 -3.14159 -0.00000 0.00000 -0.00007 -0.00007 3.14152 D11 3.14159 0.00000 0.00000 0.00008 0.00008 -3.14152 D12 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D13 -0.00000 -0.00000 0.00000 -0.00015 -0.00015 -0.00015 D14 -3.14159 -0.00000 0.00000 -0.00010 -0.00010 3.14149 D15 3.14159 -0.00000 0.00000 -0.00010 -0.00010 3.14149 D16 0.00000 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 D17 0.00000 0.00000 0.00000 0.00022 0.00022 0.00022 D18 3.14159 -0.00001 0.00000 -0.00029 -0.00030 3.14130 D19 3.14159 0.00000 0.00000 0.00016 0.00016 -3.14143 D20 -0.00000 -0.00001 0.00000 -0.00035 -0.00035 -0.00035 D21 0.00000 -0.00000 0.00000 -0.00012 -0.00012 -0.00012 D22 3.14159 -0.00001 0.00000 -0.00037 -0.00037 3.14123 D23 3.14159 0.00001 0.00000 0.00037 0.00037 -3.14122 D24 -0.00000 0.00000 0.00000 0.00012 0.00012 0.00012 D25 0.00000 -0.00000 0.00000 -0.07419 -0.07419 -0.07419 D26 -3.14159 0.00002 0.00000 -0.07346 -0.07346 3.06813 D27 3.14159 -0.00001 0.00000 -0.07471 -0.07471 3.06688 D28 0.00000 0.00001 0.00000 -0.07398 -0.07398 -0.07398 D29 3.14159 -0.00041 0.00000 -0.01563 -0.01555 3.12604 D30 0.00000 0.00014 0.00000 0.00690 0.00683 0.00683 D31 -0.00000 -0.00042 0.00000 -0.01637 -0.01630 -0.01630 D32 -3.14159 0.00012 0.00000 0.00616 0.00608 -3.13551 D33 1.57080 -0.00051 0.00000 -0.03530 -0.03515 1.53564 D34 -1.57080 -0.00104 0.00000 -0.05704 -0.05704 -1.62783 D35 -1.57080 -0.00104 0.00000 -0.05704 -0.05704 -1.62783 D36 1.57080 -0.00157 0.00000 -0.07877 -0.07892 1.49188 D37 3.14159 -0.00041 0.00000 -0.01563 -0.01555 3.12604 D38 -0.00000 -0.00042 0.00000 -0.01637 -0.01630 -0.01630 D39 0.00000 0.00014 0.00000 0.00690 0.00683 0.00683 D40 3.14159 0.00012 0.00000 0.00616 0.00608 -3.13551 D41 0.00000 -0.00000 0.00000 -0.00794 -0.00794 -0.00794 D42 3.14159 -0.00001 0.00000 -0.00846 -0.00846 3.13314 D43 -3.14159 0.00002 0.00000 -0.00721 -0.00721 3.13438 D44 0.00000 0.00001 0.00000 -0.00773 -0.00773 -0.00773 D45 3.14159 -0.00001 0.00000 -0.00029 -0.00030 3.14130 D46 -0.00000 -0.00001 0.00000 -0.00035 -0.00035 -0.00035 D47 0.00000 0.00000 0.00000 0.00022 0.00022 0.00022 D48 3.14159 0.00000 0.00000 0.00016 0.00016 -3.14143 D49 3.14159 0.00001 0.00000 0.00037 0.00037 -3.14122 D50 0.00000 0.00000 0.00000 0.00012 0.00012 0.00012 D51 -0.00000 -0.00000 0.00000 -0.00012 -0.00012 -0.00012 D52 3.14159 -0.00001 0.00000 -0.00037 -0.00037 3.14123 D53 0.00000 -0.00000 0.00000 -0.00015 -0.00015 -0.00015 D54 3.14159 -0.00000 0.00000 -0.00010 -0.00010 3.14149 D55 -3.14159 -0.00000 0.00000 -0.00010 -0.00010 3.14149 D56 0.00000 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 D57 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D58 3.14159 0.00000 0.00000 0.00008 0.00008 -3.14152 D59 -3.14159 -0.00000 0.00000 -0.00007 -0.00007 3.14152 D60 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D61 0.00000 0.00000 0.00000 0.00012 0.00012 0.00012 D62 -3.14159 0.00000 0.00000 0.00011 0.00011 -3.14148 D63 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D64 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D65 -0.00000 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 D66 3.14159 0.00000 0.00000 0.00020 0.00020 -3.14139 D67 3.14159 -0.00000 0.00000 -0.00004 -0.00004 3.14155 D68 -0.00000 0.00000 0.00000 0.00021 0.00021 0.00021 Item Value Threshold Converged? Maximum Force 0.027994 0.000450 NO RMS Force 0.002735 0.000300 NO Maximum Displacement 0.351777 0.001800 NO RMS Displacement 0.083088 0.001200 NO Predicted change in Energy=-1.388917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016528 0.075821 0.021404 2 6 0 -0.017588 -0.023015 1.412859 3 6 0 1.199922 -0.108862 2.095220 4 6 0 2.402847 -0.096137 1.396252 5 6 0 2.424112 0.002819 -0.008563 6 6 0 1.189538 0.088303 -0.677201 7 1 0 1.182939 0.165792 -1.762195 8 6 0 3.660141 0.021617 -0.802359 9 6 0 4.926514 0.030331 -0.352164 10 6 0 6.119889 0.030345 -1.226934 11 6 0 6.700726 1.141133 -1.711939 12 6 0 7.891609 1.232509 -2.567324 13 6 0 8.622557 0.111345 -3.006022 14 6 0 9.743763 0.259653 -3.816360 15 6 0 10.168682 1.531404 -4.213107 16 6 0 9.457270 2.653755 -3.788682 17 6 0 8.334325 2.503293 -2.976797 18 1 0 7.784200 3.382852 -2.649691 19 1 0 9.776024 3.648401 -4.089430 20 1 0 11.044734 1.643387 -4.846063 21 1 0 10.290960 -0.621509 -4.141577 22 1 0 8.310904 -0.886256 -2.710365 23 1 0 6.246819 2.096860 -1.449783 24 1 0 6.553090 -0.943833 -1.466016 25 1 0 5.107828 0.016609 0.725233 26 1 0 3.514383 0.029917 -1.882570 27 1 0 3.336393 -0.163844 1.947300 28 1 0 1.210273 -0.186153 3.179451 29 1 0 -0.955090 -0.033178 1.962065 30 1 0 -0.955370 0.143356 -0.522092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394961 0.000000 3 C 2.411342 1.398326 0.000000 4 C 2.788037 2.421596 1.391310 0.000000 5 C 2.441915 2.825421 2.436599 1.408456 0.000000 6 C 1.393844 2.416174 2.779443 2.409429 1.406612 7 H 2.151289 3.399689 3.867218 3.395964 2.154599 8 C 3.768212 4.293585 3.803376 2.535458 1.469093 9 C 4.957347 5.249980 4.460555 3.072759 2.526032 10 C 6.262270 6.681315 5.938195 4.551209 3.891523 11 C 7.018609 7.500356 6.805570 5.446417 4.742012 12 C 8.401075 8.942795 8.265426 6.899402 6.160594 13 C 9.154254 9.705496 9.009254 7.622851 6.886019 14 C 10.489304 11.077391 10.396143 9.010381 8.254851 15 C 11.126020 11.740009 11.087115 9.717099 8.943888 16 C 10.531635 11.135262 10.508860 9.176619 8.413208 17 C 9.198836 9.767587 9.135010 7.814284 7.070602 18 H 8.883837 9.432505 8.835099 7.578390 6.865183 19 H 11.205193 11.818177 11.221249 9.923609 9.164844 20 H 12.186099 12.818969 12.172597 10.801605 10.020379 21 H 11.138267 11.725021 11.036640 9.652249 8.908361 22 H 8.816705 9.333271 8.617660 7.238352 6.537929 23 H 6.743776 7.206344 6.550071 5.261681 4.590775 24 H 6.812635 7.232540 6.483516 5.112307 4.479819 25 H 5.172804 5.171488 4.142986 2.789248 2.782261 26 H 4.011803 4.830888 4.604216 3.464402 2.168255 27 H 3.874093 3.399213 2.142291 1.086162 2.164587 28 H 3.398078 2.157569 1.087032 2.147121 3.416510 29 H 2.158458 1.086573 2.160448 3.405855 3.911991 30 H 1.086910 2.156652 3.399885 3.874922 3.421163 6 7 8 9 10 6 C 0.000000 7 H 1.087777 0.000000 8 C 2.474670 2.660564 0.000000 9 C 3.751533 4.002610 1.344043 0.000000 10 C 4.961242 4.967728 2.496136 1.479651 0.000000 11 C 5.705465 5.603551 3.365384 2.496136 1.344043 12 C 7.056878 6.840494 4.742012 3.891523 2.526032 13 C 7.789333 7.543075 5.430447 4.550852 3.071655 14 C 9.113640 8.804323 6.793476 5.937939 4.459840 15 C 9.757572 9.413577 7.501584 6.681349 5.250061 16 C 9.198817 8.874748 7.032281 6.262568 4.958119 17 C 7.884688 7.621121 5.721442 4.961594 3.752495 18 H 7.631143 7.396876 5.631909 4.968340 4.004182 19 H 9.901785 9.559586 7.833417 7.111634 5.886555 20 H 10.813075 10.437841 8.574024 7.760779 6.320926 21 H 9.764303 9.446552 7.451963 6.600139 5.130097 22 H 7.469765 7.267305 5.108260 4.225558 2.800228 23 H 5.496115 5.428582 3.378860 2.686730 2.082368 24 H 5.518625 5.491585 3.121167 2.198957 1.092633 25 H 4.162326 4.649118 2.104604 1.092633 2.198957 26 H 2.619395 2.338500 1.090032 2.082368 2.686730 27 H 3.400085 4.301904 2.774858 2.802450 4.226265 28 H 3.866461 4.954238 4.679725 5.131239 6.600562 29 H 3.402927 4.298938 5.380093 6.320835 7.760739 30 H 2.151213 2.471988 4.625615 5.885423 7.111178 11 12 13 14 15 11 C 0.000000 12 C 1.469093 0.000000 13 C 2.535458 1.408456 0.000000 14 C 3.803376 2.436599 1.391310 0.000000 15 C 4.293585 2.825421 2.421596 1.398326 0.000000 16 C 3.768212 2.441915 2.788037 2.411342 1.394961 17 C 2.474670 1.406612 2.409429 2.779443 2.416174 18 H 2.660564 2.154599 3.395964 3.867218 3.399689 19 H 4.625615 3.421163 3.874922 3.399885 2.156652 20 H 5.380093 3.911991 3.405855 2.160448 1.086573 21 H 4.679725 3.416510 2.147121 1.087032 2.157569 22 H 2.774858 2.164587 1.086162 2.142291 3.399213 23 H 1.090032 2.168255 3.465296 4.604848 4.830808 24 H 2.104604 2.782261 2.787062 4.141604 5.171636 25 H 3.121167 4.479819 5.126846 6.494384 7.231462 26 H 3.378860 4.590775 5.230890 6.526675 7.208714 27 H 5.139235 6.563659 7.249459 8.628645 9.354392 28 H 7.472111 8.926268 9.658702 11.043575 11.741082 29 H 8.572562 10.019052 10.790463 12.163116 12.818696 30 H 7.811984 9.145395 9.894828 11.195408 11.802322 16 17 18 19 20 16 C 0.000000 17 C 1.393844 0.000000 18 H 2.151289 1.087777 0.000000 19 H 1.086910 2.151213 2.471988 0.000000 20 H 2.158458 3.402927 4.298938 2.490422 0.000000 21 H 3.398078 3.866461 4.954238 4.301163 2.488821 22 H 3.874093 3.400085 4.301904 4.960998 4.293497 23 H 4.010931 2.618136 2.336042 4.672290 5.895790 24 H 5.174136 4.163885 4.651551 6.193401 6.188157 25 H 6.800560 5.504444 5.466688 7.626463 8.302566 26 H 6.770206 5.526913 5.482881 7.561204 8.251773 27 H 8.849039 7.505976 7.313985 9.614789 10.432372 28 H 11.163911 9.792069 9.483312 11.870658 12.824691 29 H 12.194586 10.822166 10.455274 12.858127 13.898102 30 H 11.198026 9.894105 9.560392 11.839512 12.843260 21 22 23 24 25 21 H 0.000000 22 H 2.457454 0.000000 23 H 5.566898 3.840377 0.000000 24 H 4.608058 2.154445 3.056122 0.000000 25 H 7.138480 4.783116 3.217987 2.795139 0.000000 26 H 7.172828 4.952901 3.453370 3.217987 3.056122 27 H 9.254722 6.852845 5.012140 4.754603 2.159628 28 H 11.672440 9.251975 7.211709 7.120402 4.610340 29 H 12.809146 10.412396 8.248956 8.303842 6.187989 30 H 11.839157 9.576663 7.519862 7.645256 6.191466 26 27 28 29 30 26 H 0.000000 27 H 3.838898 0.000000 28 H 5.565938 2.457454 0.000000 29 H 5.895879 4.293497 2.488821 0.000000 30 H 4.673592 4.960998 4.301163 2.490422 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C02 [X(C16H14)] New FWG=C01 [X(C16H14)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.211117 1.101864 -0.709927 2 6 0 -5.867130 0.240318 0.169449 3 6 0 -5.129281 -0.723922 0.863089 4 6 0 -3.753800 -0.825948 0.680367 5 6 0 -3.073953 0.034740 -0.203247 6 6 0 -3.833093 0.998131 -0.891828 7 1 0 -3.327993 1.673364 -1.578992 8 6 0 -1.624975 -0.023016 -0.438541 9 6 0 -0.723102 -0.809085 0.173971 10 6 0 0.722924 -0.815921 -0.139600 11 6 0 1.624521 -0.002673 0.436770 12 6 0 3.073481 0.044896 0.199096 13 6 0 3.742381 -0.804752 -0.703356 14 6 0 5.118425 -0.713227 -0.887396 15 6 0 5.867781 0.229182 -0.176307 16 6 0 5.222713 1.079528 0.721866 17 6 0 3.844105 0.986340 0.905056 18 1 0 3.347578 1.652742 1.606930 19 1 0 5.792521 1.816899 1.281307 20 1 0 6.942260 0.297834 -0.322669 21 1 0 5.611278 -1.380596 -1.589787 22 1 0 3.180671 -1.544312 -1.266633 23 1 0 1.253711 0.713681 1.169919 24 1 0 1.062181 -1.549656 -0.874708 25 1 0 -1.062111 -1.508981 0.941477 26 1 0 -1.254407 0.659616 -1.203305 27 1 0 -3.201132 -1.582473 1.229890 28 1 0 -5.630717 -1.400169 1.550758 29 1 0 -6.941205 0.317117 0.314725 30 1 0 -5.771916 1.856207 -1.255678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3570045 0.1456751 0.1442123 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.6539844061 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.521004 0.518707 -0.478448 -0.480195 Ang= 117.20 deg. 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. 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) = -618.101822859 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000242193 0.000051497 0.000128522 2 6 0.000174323 0.000043327 -0.000113085 3 6 -0.000203787 0.000173732 0.000170618 4 6 0.000500535 0.000256142 -0.000595424 5 6 -0.001804131 0.000394336 0.001265691 6 6 0.000730904 -0.000443993 -0.000296613 7 1 -0.000082298 -0.000022639 0.000006205 8 6 0.002674897 0.000816051 -0.001618406 9 6 -0.003272361 -0.000493360 0.001885220 10 6 0.003207589 0.000349785 -0.001946854 11 6 -0.003124606 -0.000333092 0.000944204 12 6 0.001604161 0.000062715 -0.001442935 13 6 -0.000582212 0.000214751 0.000392074 14 6 0.000172533 -0.000032784 -0.000132168 15 6 -0.000173743 0.000031239 0.000112110 16 6 0.000241955 0.000035369 -0.000158430 17 6 -0.000586382 -0.000241883 0.000505809 18 1 0.000057135 0.000042546 -0.000039559 19 1 -0.000032988 0.000002458 0.000022064 20 1 0.000010778 -0.000008484 0.000000345 21 1 -0.000030648 -0.000001191 0.000026616 22 1 0.000092046 -0.000085380 -0.000022466 23 1 0.000410891 0.000465640 -0.000363157 24 1 -0.000226677 -0.000128485 0.001881249 25 1 0.001143781 -0.001146911 -0.000585043 26 1 -0.000720445 0.000415121 -0.000059994 27 1 0.000002177 -0.000323092 0.000076263 28 1 0.000031809 -0.000047727 -0.000026433 29 1 -0.000003639 -0.000057836 0.000008584 30 1 0.000030596 0.000012148 -0.000025008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003272361 RMS 0.000885755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001573130 RMS 0.000398894 Search for a saddle point. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00250 0.01268 0.01431 0.01754 0.01755 Eigenvalues --- 0.01993 0.01994 0.01998 0.01999 0.02067 Eigenvalues --- 0.02067 0.02086 0.02086 0.02125 0.02126 Eigenvalues --- 0.02133 0.02133 0.02133 0.02147 0.02147 Eigenvalues --- 0.02164 0.02164 0.02168 0.02168 0.02227 Eigenvalues --- 0.02693 0.02703 0.15918 0.15998 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 --- 0.16016 0.21970 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22015 0.23437 Eigenvalues --- 0.23464 0.24997 0.25000 0.34733 0.34735 Eigenvalues --- 0.34860 0.34861 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35175 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35270 0.36528 0.36714 0.39198 Eigenvalues --- 0.41072 0.41104 0.41640 0.41640 0.44846 Eigenvalues --- 0.44846 0.45273 0.45287 0.46346 0.46348 Eigenvalues --- 0.47001 0.47005 0.54057 0.54149 Eigenvectors required to have negative eigenvalues: D25 D33 D27 D34 D35 1 -0.37969 -0.36553 -0.36047 -0.35628 -0.34280 D26 D36 D28 D32 D41 1 -0.33559 -0.33354 -0.31637 -0.04712 -0.04584 RFO step: Lambda0=1.191389857D-03 Lambda=-3.33953260D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20505172 RMS(Int)= 0.01551475 Iteration 2 RMS(Cart)= 0.05132124 RMS(Int)= 0.00064512 Iteration 3 RMS(Cart)= 0.00131659 RMS(Int)= 0.00001596 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63609 -0.00000 0.00000 -0.00005 -0.00005 2.63605 R2 2.63398 0.00013 0.00000 -0.00047 -0.00047 2.63351 R3 2.05396 -0.00001 0.00000 0.00006 0.00006 2.05402 R4 2.64245 0.00000 0.00000 -0.00005 -0.00005 2.64240 R5 2.05332 0.00001 0.00000 -0.00004 -0.00004 2.05329 R6 2.62920 0.00012 0.00000 -0.00041 -0.00041 2.62878 R7 2.05419 -0.00002 0.00000 0.00011 0.00011 2.05430 R8 2.66160 -0.00049 0.00000 0.00186 0.00186 2.66346 R9 2.05255 0.00006 0.00000 -0.00028 -0.00028 2.05227 R10 2.65811 -0.00042 0.00000 0.00160 0.00159 2.65971 R11 2.77618 0.00105 0.00000 -0.00468 -0.00468 2.77150 R12 2.05560 -0.00001 0.00000 0.00003 0.00003 2.05563 R13 2.53987 -0.00067 0.00000 0.00202 0.00202 2.54189 R14 2.05986 0.00016 0.00000 -0.00075 -0.00075 2.05911 R15 2.79613 0.00097 0.00000 -0.00399 -0.00399 2.79214 R16 2.06478 -0.00037 0.00000 0.00176 0.00176 2.06653 R17 2.53987 -0.00066 0.00000 0.00198 0.00198 2.54185 R18 2.06478 -0.00039 0.00000 0.00182 0.00182 2.06660 R19 2.77618 0.00106 0.00000 -0.00470 -0.00470 2.77148 R20 2.05986 0.00015 0.00000 -0.00071 -0.00071 2.05916 R21 2.66160 -0.00044 0.00000 0.00169 0.00169 2.66329 R22 2.65811 -0.00043 0.00000 0.00162 0.00162 2.65973 R23 2.62920 0.00009 0.00000 -0.00031 -0.00031 2.62888 R24 2.05255 0.00005 0.00000 -0.00021 -0.00021 2.05234 R25 2.64245 0.00002 0.00000 -0.00012 -0.00012 2.64233 R26 2.05419 -0.00002 0.00000 0.00010 0.00010 2.05430 R27 2.63609 -0.00003 0.00000 0.00006 0.00006 2.63616 R28 2.05332 0.00001 0.00000 -0.00004 -0.00004 2.05329 R29 2.63398 0.00014 0.00000 -0.00049 -0.00049 2.63350 R30 2.05396 -0.00001 0.00000 0.00006 0.00006 2.05403 R31 2.05560 -0.00001 0.00000 0.00003 0.00003 2.05563 A1 2.09583 -0.00010 0.00000 0.00053 0.00053 2.09636 A2 2.09732 0.00009 0.00000 -0.00067 -0.00066 2.09665 A3 2.09004 0.00001 0.00000 0.00013 0.00013 2.09018 A4 2.08340 0.00009 0.00000 -0.00093 -0.00093 2.08246 A5 2.10075 -0.00003 0.00000 0.00036 0.00035 2.10111 A6 2.09904 -0.00005 0.00000 0.00057 0.00056 2.09960 A7 2.10259 -0.00009 0.00000 0.00050 0.00050 2.10309 A8 2.09368 0.00008 0.00000 -0.00061 -0.00061 2.09307 A9 2.08691 0.00001 0.00000 0.00010 0.00010 2.08701 A10 2.11155 -0.00018 0.00000 0.00137 0.00136 2.11290 A11 2.08021 0.00001 0.00000 0.00015 0.00014 2.08036 A12 2.09143 0.00017 0.00000 -0.00152 -0.00153 2.08990 A13 2.05459 0.00046 0.00000 -0.00290 -0.00292 2.05167 A14 2.15620 -0.00020 0.00000 0.00124 0.00123 2.15743 A15 2.07239 -0.00026 0.00000 0.00166 0.00165 2.07405 A16 2.11841 -0.00019 0.00000 0.00143 0.00142 2.11983 A17 2.08899 0.00001 0.00000 0.00015 0.00015 2.08915 A18 2.07578 0.00018 0.00000 -0.00158 -0.00158 2.07420 A19 2.22917 -0.00051 0.00000 0.00382 0.00377 2.23294 A20 2.00761 -0.00047 0.00000 0.00555 0.00550 2.01311 A21 2.04641 0.00098 0.00000 -0.00935 -0.00940 2.03700 A22 2.16747 -0.00049 0.00000 0.00358 0.00357 2.17103 A23 2.07894 0.00152 0.00000 -0.01507 -0.01509 2.06385 A24 2.03658 -0.00103 0.00000 0.01128 0.01126 2.04783 A25 2.16747 -0.00055 0.00000 0.00412 0.00412 2.17158 A26 2.03658 -0.00102 0.00000 0.01126 0.01126 2.04783 A27 2.07894 0.00157 0.00000 -0.01549 -0.01549 2.06345 A28 2.22917 -0.00036 0.00000 0.00266 0.00266 2.23183 A29 2.04641 0.00090 0.00000 -0.00880 -0.00880 2.03760 A30 2.00761 -0.00055 0.00000 0.00614 0.00613 2.01374 A31 2.15620 -0.00006 0.00000 0.00036 0.00036 2.15656 A32 2.07239 -0.00036 0.00000 0.00232 0.00232 2.07471 A33 2.05459 0.00043 0.00000 -0.00268 -0.00268 2.05191 A34 2.11155 -0.00017 0.00000 0.00131 0.00131 2.11286 A35 2.09143 0.00020 0.00000 -0.00187 -0.00188 2.08955 A36 2.08021 -0.00003 0.00000 0.00056 0.00056 2.08078 A37 2.10259 -0.00008 0.00000 0.00043 0.00043 2.10303 A38 2.08691 0.00000 0.00000 0.00014 0.00014 2.08705 A39 2.09368 0.00007 0.00000 -0.00057 -0.00057 2.09311 A40 2.08340 0.00008 0.00000 -0.00086 -0.00086 2.08253 A41 2.09904 -0.00005 0.00000 0.00054 0.00054 2.09957 A42 2.10075 -0.00003 0.00000 0.00033 0.00033 2.10108 A43 2.09583 -0.00010 0.00000 0.00056 0.00056 2.09639 A44 2.09732 0.00009 0.00000 -0.00068 -0.00068 2.09664 A45 2.09004 0.00001 0.00000 0.00011 0.00011 2.09016 A46 2.11841 -0.00016 0.00000 0.00124 0.00124 2.11965 A47 2.07578 0.00016 0.00000 -0.00148 -0.00148 2.07430 A48 2.08899 -0.00000 0.00000 0.00024 0.00024 2.08923 D1 0.00012 -0.00002 0.00000 0.00182 0.00182 0.00194 D2 -3.14157 0.00005 0.00000 -0.00430 -0.00430 3.13732 D3 -3.14148 -0.00004 0.00000 0.00336 0.00337 -3.13811 D4 0.00002 0.00003 0.00000 -0.00275 -0.00275 -0.00274 D5 -0.00005 -0.00005 0.00000 0.00496 0.00497 0.00492 D6 -3.14139 -0.00000 0.00000 0.00038 0.00038 -3.14101 D7 3.14155 -0.00004 0.00000 0.00343 0.00343 -3.13820 D8 0.00021 0.00001 0.00000 -0.00116 -0.00116 -0.00095 D9 -0.00002 0.00002 0.00000 -0.00221 -0.00221 -0.00223 D10 3.14152 0.00010 0.00000 -0.00872 -0.00872 3.13280 D11 -3.14152 -0.00005 0.00000 0.00390 0.00390 -3.13761 D12 0.00003 0.00003 0.00000 -0.00261 -0.00261 -0.00259 D13 -0.00015 0.00005 0.00000 -0.00416 -0.00417 -0.00432 D14 3.14149 0.00015 0.00000 -0.01271 -0.01271 3.12878 D15 3.14149 -0.00003 0.00000 0.00233 0.00232 -3.13937 D16 -0.00005 0.00007 0.00000 -0.00622 -0.00622 -0.00627 D17 0.00022 -0.00011 0.00000 0.01057 0.01056 0.01078 D18 3.14130 -0.00003 0.00000 0.00209 0.00209 -3.13979 D19 -3.14143 -0.00022 0.00000 0.01917 0.01916 -3.12227 D20 -0.00035 -0.00013 0.00000 0.01069 0.01069 0.01034 D21 -0.00012 0.00012 0.00000 -0.01100 -0.01099 -0.01111 D22 3.14123 0.00007 0.00000 -0.00645 -0.00644 3.13479 D23 -3.14122 0.00004 0.00000 -0.00294 -0.00294 3.13902 D24 0.00012 -0.00001 0.00000 0.00162 0.00161 0.00173 D25 -0.07419 -0.00006 0.00000 0.25904 0.25908 0.18489 D26 3.06813 0.00016 0.00000 0.23998 0.23995 -2.97510 D27 3.06688 0.00003 0.00000 0.25048 0.25051 -2.96579 D28 -0.07398 0.00024 0.00000 0.23142 0.23138 0.15740 D29 3.12604 0.00009 0.00000 -0.01028 -0.01021 3.11583 D30 0.00683 -0.00003 0.00000 0.00130 0.00130 0.00812 D31 -0.01630 -0.00013 0.00000 0.00915 0.00915 -0.00715 D32 -3.13551 -0.00025 0.00000 0.02073 0.02066 -3.11485 D33 1.53564 -0.00141 0.00000 0.16179 0.16185 1.69750 D34 -1.62783 -0.00133 0.00000 0.15593 0.15595 -1.47188 D35 -1.62783 -0.00126 0.00000 0.15016 0.15014 -1.47770 D36 1.49188 -0.00117 0.00000 0.14430 0.14424 1.63611 D37 3.12604 0.00012 0.00000 -0.00944 -0.00941 3.11663 D38 -0.01630 0.00005 0.00000 -0.00341 -0.00340 -0.01970 D39 0.00683 0.00006 0.00000 -0.00376 -0.00377 0.00305 D40 -3.13551 -0.00001 0.00000 0.00226 0.00223 -3.13328 D41 -0.00794 -0.00003 0.00000 0.02999 0.03001 0.02207 D42 3.13314 0.00000 0.00000 0.02625 0.02626 -3.12379 D43 3.13438 0.00003 0.00000 0.02409 0.02408 -3.12473 D44 -0.00773 0.00007 0.00000 0.02035 0.02033 0.01261 D45 3.14130 0.00002 0.00000 -0.00205 -0.00205 3.13925 D46 -0.00035 0.00001 0.00000 -0.00101 -0.00100 -0.00135 D47 0.00022 -0.00002 0.00000 0.00165 0.00165 0.00187 D48 -3.14143 -0.00003 0.00000 0.00270 0.00269 -3.13873 D49 -3.14122 -0.00002 0.00000 0.00209 0.00209 -3.13913 D50 0.00012 -0.00002 0.00000 0.00193 0.00193 0.00205 D51 -0.00012 0.00001 0.00000 -0.00143 -0.00142 -0.00154 D52 3.14123 0.00002 0.00000 -0.00159 -0.00159 3.13964 D53 -0.00015 0.00001 0.00000 -0.00078 -0.00078 -0.00093 D54 3.14149 -0.00000 0.00000 0.00007 0.00007 3.14156 D55 3.14149 0.00002 0.00000 -0.00182 -0.00182 3.13967 D56 -0.00005 0.00001 0.00000 -0.00097 -0.00097 -0.00102 D57 -0.00002 0.00000 0.00000 -0.00037 -0.00037 -0.00039 D58 -3.14152 -0.00001 0.00000 0.00058 0.00058 -3.14093 D59 3.14152 0.00001 0.00000 -0.00123 -0.00123 3.14029 D60 0.00003 0.00000 0.00000 -0.00027 -0.00027 -0.00025 D61 0.00012 -0.00001 0.00000 0.00060 0.00060 0.00072 D62 -3.14148 -0.00001 0.00000 0.00071 0.00071 -3.14077 D63 -3.14157 0.00000 0.00000 -0.00036 -0.00036 3.14126 D64 0.00002 0.00000 0.00000 -0.00024 -0.00024 -0.00023 D65 -0.00005 -0.00000 0.00000 0.00032 0.00032 0.00027 D66 -3.14139 -0.00001 0.00000 0.00048 0.00048 -3.14091 D67 3.14155 -0.00000 0.00000 0.00021 0.00021 -3.14143 D68 0.00021 -0.00000 0.00000 0.00037 0.00037 0.00058 Item Value Threshold Converged? Maximum Force 0.001573 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 1.037120 0.001800 NO RMS Displacement 0.248933 0.001200 NO Predicted change in Energy= 6.178154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037308 -0.237639 0.070783 2 6 0 -0.017311 -0.064454 1.454783 3 6 0 1.203853 0.154536 2.099799 4 6 0 2.388831 0.197208 1.372375 5 6 0 2.390911 0.016742 -0.025463 6 6 0 1.150668 -0.194269 -0.656496 7 1 0 1.127221 -0.329624 -1.735583 8 6 0 3.605846 0.048556 -0.846366 9 6 0 4.885073 0.049652 -0.430550 10 6 0 6.055674 0.051686 -1.332106 11 6 0 6.742407 1.153397 -1.684098 12 6 0 7.926222 1.239557 -2.545543 13 6 0 8.517534 0.123592 -3.171042 14 6 0 9.639665 0.265731 -3.980921 15 6 0 10.206531 1.526200 -4.193095 16 6 0 9.635002 2.643544 -3.584075 17 6 0 8.511144 2.499405 -2.772749 18 1 0 8.070510 3.375301 -2.301642 19 1 0 10.064458 3.629701 -3.740628 20 1 0 11.082618 1.633597 -4.826764 21 1 0 10.076306 -0.611494 -4.451643 22 1 0 8.093123 -0.864909 -3.021895 23 1 0 6.387149 2.101929 -1.282312 24 1 0 6.396031 -0.914384 -1.715277 25 1 0 5.079742 0.016369 0.645030 26 1 0 3.440921 0.056194 -1.923420 27 1 0 3.323921 0.380610 1.893330 28 1 0 1.229974 0.298930 3.176938 29 1 0 -0.941336 -0.093483 2.025689 30 1 0 -0.979513 -0.405465 -0.444509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394937 0.000000 3 C 2.410641 1.398300 0.000000 4 C 2.787361 2.421730 1.391093 0.000000 5 C 2.443403 2.827941 2.438203 1.409440 0.000000 6 C 1.393593 2.416304 2.778787 2.408862 1.407456 7 H 2.151172 3.399809 3.866579 3.395381 2.154389 8 C 3.767710 4.293638 3.802722 2.534962 1.466616 9 C 4.956178 5.253653 4.468227 3.082781 2.527058 10 C 6.259092 6.682918 5.943797 4.558633 3.890890 11 C 7.139966 7.551789 6.781680 5.404623 4.793597 12 C 8.511468 8.989036 8.242981 6.862892 6.203689 13 C 9.155612 9.709644 9.015135 7.629486 6.887786 14 C 10.503023 11.086617 10.399541 9.013161 8.261482 15 C 11.235124 11.787945 11.069336 9.687988 8.985073 16 C 10.733722 11.220093 10.468327 9.113614 8.487677 17 C 9.415579 9.857989 9.090470 7.743700 7.153213 18 H 9.187951 9.558006 8.769093 7.475303 6.979882 19 H 11.468603 11.928166 11.166812 9.840735 9.259549 20 H 12.293911 12.866609 12.155448 10.773787 10.060442 21 H 11.085003 11.707529 11.055706 9.678350 8.891066 22 H 8.721355 9.298415 8.644829 7.278507 6.501626 23 H 6.969798 7.293971 6.488264 5.163514 4.679487 24 H 6.710874 7.204347 6.531164 5.179467 4.445610 25 H 5.155432 5.161607 4.142218 2.793339 2.771169 26 H 4.020106 4.835926 4.604393 3.462520 2.169405 27 H 3.873212 3.399152 2.142062 1.086013 2.164410 28 H 3.397368 2.157218 1.087088 2.147031 3.418007 29 H 2.158635 1.086553 2.160749 3.406072 3.914491 30 H 1.086942 2.156254 3.399146 3.874277 3.422517 6 7 8 9 10 6 C 0.000000 7 H 1.087795 0.000000 8 C 2.474452 2.660322 0.000000 9 C 3.749177 3.996049 1.345111 0.000000 10 C 4.957422 4.959622 2.497521 1.477537 0.000000 11 C 5.842920 5.807953 3.429356 2.497864 1.345090 12 C 7.178614 7.024585 4.792843 3.890715 2.526345 13 C 7.790680 7.542061 5.434558 4.550883 3.073696 14 C 9.128334 8.823701 6.802909 5.937842 4.461729 15 C 9.873004 9.587352 7.546726 6.682429 5.252529 16 C 9.413173 9.199946 7.111943 6.263771 4.959907 17 C 8.118560 7.975052 5.812019 4.963424 3.754479 18 H 7.958175 7.890257 5.754849 4.970708 4.005743 19 H 10.177931 9.978511 7.931899 7.113325 5.888422 20 H 10.925926 10.607525 8.617311 7.761775 6.323389 21 H 9.707947 9.356418 7.436433 6.599637 5.131939 22 H 7.364955 7.103867 5.069813 4.224107 2.801202 23 H 5.751948 5.812465 3.484543 2.682084 2.077463 24 H 5.399390 5.301199 3.076912 2.205194 1.093597 25 H 4.144389 4.627035 2.097061 1.093562 2.205166 26 H 2.629275 2.353157 1.089635 2.077084 2.680785 27 H 3.399283 4.301038 2.774108 2.819069 4.239588 28 H 3.865844 4.953635 4.679148 5.141581 6.609083 29 H 3.403050 4.299052 5.380124 6.324605 7.762345 30 H 2.151096 2.472034 4.625273 5.882236 7.105680 11 12 13 14 15 11 C 0.000000 12 C 1.466605 0.000000 13 C 2.534280 1.409353 0.000000 14 C 3.802295 2.438142 1.391146 0.000000 15 C 4.293507 2.827790 2.421696 1.398262 0.000000 16 C 3.767965 2.443288 2.787381 2.410706 1.394995 17 C 2.474941 1.407470 2.408976 2.778946 2.416371 18 H 2.661217 2.154462 3.395482 3.866737 3.399906 19 H 4.625735 3.422436 3.874300 3.399189 2.156300 20 H 5.379998 3.914342 3.406052 2.160700 1.086554 21 H 4.678571 3.417963 2.147105 1.087087 2.157206 22 H 2.772669 2.164150 1.086049 2.142398 3.399353 23 H 1.089658 2.169836 3.466938 4.607926 4.836507 24 H 2.096823 2.769529 2.774423 4.128799 5.159064 25 H 3.079306 4.447291 5.137344 6.500346 7.209092 26 H 3.487254 4.680312 5.228107 6.534650 7.286002 27 H 5.008117 6.451555 7.258618 8.626044 9.258902 28 H 7.399101 8.858403 9.666236 11.043502 11.679133 29 H 8.623058 10.065125 10.794598 12.172344 12.867462 30 H 7.974627 9.296912 9.894836 11.212657 11.954531 16 17 18 19 20 16 C 0.000000 17 C 1.393586 0.000000 18 H 2.151218 1.087793 0.000000 19 H 1.086943 2.151079 2.472091 0.000000 20 H 2.158671 3.403098 4.299136 2.490135 0.000000 21 H 3.397454 3.866020 4.953812 4.300397 2.488737 22 H 3.873329 3.399327 4.301006 4.960267 4.293852 23 H 4.017463 2.625023 2.343974 4.679745 5.901687 24 H 5.161608 4.152820 4.642101 6.181271 6.175570 25 H 6.748168 5.442537 5.376801 7.558939 8.281937 26 H 6.915114 5.691908 5.708995 7.742315 8.325452 27 H 8.657516 7.291699 7.006858 9.366585 10.340552 28 H 11.038705 9.656930 9.288262 11.704480 12.763823 29 H 12.280867 10.913178 10.581664 12.970736 13.946841 30 H 11.481344 10.194683 9.982287 12.211317 12.994497 21 22 23 24 25 21 H 0.000000 22 H 2.457928 0.000000 23 H 5.569310 3.839092 0.000000 24 H 4.596071 2.142387 3.047242 0.000000 25 H 7.164910 4.827365 3.126263 2.858315 0.000000 26 H 7.132045 4.868066 3.643668 3.117374 3.047008 27 H 9.318672 6.961038 4.736138 4.912933 2.184911 28 H 11.716727 9.321098 7.052103 7.217619 4.616396 29 H 12.791114 10.377603 8.334830 8.276814 6.178322 30 H 11.761408 9.442815 7.826663 7.501500 6.170869 26 27 28 29 30 26 H 0.000000 27 H 3.832299 0.000000 28 H 5.564248 2.457424 0.000000 29 H 5.901020 4.293565 2.488765 0.000000 30 H 4.684073 4.960136 4.300336 2.490114 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.306632 -0.854881 -0.865981 2 6 0 -5.891958 0.203802 -0.171408 3 6 0 -5.080787 1.066548 0.572175 4 6 0 -3.704232 0.872556 0.623199 5 6 0 -3.094389 -0.195621 -0.064995 6 6 0 -3.927406 -1.047610 -0.814080 7 1 0 -3.477973 -1.875044 -1.358747 8 6 0 -1.650722 -0.453501 -0.048144 9 6 0 -0.718312 0.114445 0.737587 10 6 0 0.718551 -0.228682 0.709230 11 6 0 1.652563 0.464186 0.033345 12 6 0 3.095872 0.210286 -0.024300 13 6 0 3.724934 -0.864216 0.636005 14 6 0 5.099426 -1.057806 0.543371 15 6 0 5.889475 -0.185859 -0.212055 16 6 0 5.285471 0.882955 -0.874495 17 6 0 3.908495 1.075723 -0.780367 18 1 0 3.444362 1.910984 -1.300187 19 1 0 5.886972 1.568353 -1.465994 20 1 0 6.962654 -0.340440 -0.282699 21 1 0 5.559675 -1.894640 1.062636 22 1 0 3.130862 -1.555122 1.226961 23 1 0 1.306152 1.323068 -0.540830 24 1 0 1.040691 -1.090719 1.300053 25 1 0 -1.042335 0.859185 1.469877 26 1 0 -1.303950 -1.210618 -0.750873 27 1 0 -3.092946 1.562473 1.197453 28 1 0 -5.525580 1.899635 1.110585 29 1 0 -6.966380 0.360538 -0.211997 30 1 0 -5.924305 -1.531611 -1.450754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4089748 0.1445403 0.1426752 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6374758683 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.712573 0.701595 -0.001832 0.001112 Ang= 89.11 deg. 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. 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) = -618.101098828 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000403450 -0.000114343 0.000153799 2 6 0.000440577 0.000068997 -0.000152113 3 6 -0.000541879 -0.000060420 0.000371251 4 6 0.001260999 -0.000477525 -0.001367906 5 6 -0.003844366 0.000734340 0.002685132 6 6 0.001452646 0.000242706 -0.000672696 7 1 -0.000191000 0.000017459 0.000000668 8 6 0.005604797 -0.000449325 -0.003630692 9 6 -0.006522395 -0.000528347 0.004934993 10 6 0.006701028 0.000138113 -0.004378273 11 6 -0.004917539 -0.000636737 0.004127742 12 6 0.003166157 0.000317524 -0.003099722 13 6 -0.001041338 0.000463731 0.000980099 14 6 0.000292246 -0.000137288 -0.000210122 15 6 -0.000354047 0.000070904 0.000249463 16 6 0.000479206 0.000076333 -0.000233204 17 6 -0.001362053 -0.000496183 0.000876972 18 1 0.000115866 0.000103487 -0.000076024 19 1 -0.000089900 0.000015115 0.000075099 20 1 -0.000000510 -0.000020211 -0.000000457 21 1 -0.000097227 -0.000018176 0.000072523 22 1 0.000166722 -0.000249603 -0.000180918 23 1 0.001127041 0.001476977 -0.000697678 24 1 -0.002313196 -0.000409470 0.001910824 25 1 0.002340008 -0.000189894 -0.001276351 26 1 -0.001903465 -0.000154241 -0.000456109 27 1 0.000226838 0.000241050 0.000122446 28 1 0.000109779 -0.000013601 -0.000058787 29 1 0.000015138 -0.000025388 0.000023052 30 1 0.000083313 0.000014016 -0.000093011 ------------------------------------------------------------------- Cartesian Forces: Max 0.006701028 RMS 0.001817696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003552096 RMS 0.000759367 Search for a saddle point. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00200 0.01268 0.01420 0.01754 0.01757 Eigenvalues --- 0.01993 0.01996 0.01999 0.02000 0.02067 Eigenvalues --- 0.02068 0.02086 0.02087 0.02125 0.02126 Eigenvalues --- 0.02133 0.02133 0.02133 0.02147 0.02147 Eigenvalues --- 0.02164 0.02164 0.02168 0.02168 0.02231 Eigenvalues --- 0.02696 0.02710 0.15992 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.21985 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22065 0.23450 Eigenvalues --- 0.23464 0.24996 0.25003 0.34735 0.34737 Eigenvalues --- 0.34860 0.34876 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35270 0.36464 0.36714 0.39080 Eigenvalues --- 0.41083 0.41104 0.41640 0.41640 0.44846 Eigenvalues --- 0.44846 0.45272 0.45287 0.46346 0.46348 Eigenvalues --- 0.47001 0.47005 0.54017 0.54149 Eigenvectors required to have negative eigenvalues: D25 D27 D33 D34 D35 1 -0.37228 -0.36078 -0.35995 -0.35521 -0.34211 D26 D36 D28 D19 D32 1 -0.34190 -0.33738 -0.33040 -0.05270 -0.04806 RFO step: Lambda0=2.039876996D-04 Lambda=-4.40236771D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13069436 RMS(Int)= 0.00467323 Iteration 2 RMS(Cart)= 0.00906346 RMS(Int)= 0.00001779 Iteration 3 RMS(Cart)= 0.00004138 RMS(Int)= 0.00000939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63605 0.00019 0.00000 0.00068 0.00068 2.63673 R2 2.63351 0.00014 0.00000 0.00010 0.00010 2.63361 R3 2.05402 -0.00003 0.00000 -0.00008 -0.00008 2.05395 R4 2.64240 0.00001 0.00000 0.00010 0.00010 2.64251 R5 2.05329 -0.00000 0.00000 -0.00003 -0.00003 2.05326 R6 2.62878 0.00024 0.00000 0.00043 0.00043 2.62922 R7 2.05430 -0.00006 0.00000 -0.00015 -0.00015 2.05414 R8 2.66346 -0.00127 0.00000 -0.00296 -0.00296 2.66049 R9 2.05227 0.00029 0.00000 0.00101 0.00101 2.05328 R10 2.65971 -0.00094 0.00000 -0.00201 -0.00202 2.65769 R11 2.77150 0.00171 0.00000 0.00333 0.00333 2.77483 R12 2.05563 0.00000 0.00000 0.00003 0.00003 2.05567 R13 2.54189 -0.00125 0.00000 -0.00201 -0.00201 2.53988 R14 2.05911 0.00074 0.00000 0.00252 0.00252 2.06163 R15 2.79214 0.00184 0.00000 0.00485 0.00485 2.79699 R16 2.06653 -0.00083 0.00000 -0.00202 -0.00202 2.06451 R17 2.54185 -0.00099 0.00000 -0.00133 -0.00133 2.54052 R18 2.06660 -0.00103 0.00000 -0.00279 -0.00279 2.06381 R19 2.77148 0.00194 0.00000 0.00428 0.00428 2.77576 R20 2.05916 0.00066 0.00000 0.00222 0.00222 2.06138 R21 2.66329 -0.00090 0.00000 -0.00182 -0.00182 2.66148 R22 2.65973 -0.00096 0.00000 -0.00206 -0.00206 2.65767 R23 2.62888 0.00004 0.00000 -0.00011 -0.00011 2.62877 R24 2.05234 0.00014 0.00000 0.00041 0.00041 2.05274 R25 2.64233 0.00009 0.00000 0.00030 0.00029 2.64263 R26 2.05430 -0.00006 0.00000 -0.00015 -0.00015 2.05415 R27 2.63616 -0.00002 0.00000 0.00008 0.00008 2.63623 R28 2.05329 -0.00000 0.00000 -0.00004 -0.00004 2.05325 R29 2.63350 0.00017 0.00000 0.00017 0.00017 2.63366 R30 2.05403 -0.00003 0.00000 -0.00009 -0.00009 2.05394 R31 2.05563 0.00000 0.00000 0.00004 0.00004 2.05567 A1 2.09636 -0.00022 0.00000 -0.00057 -0.00058 2.09578 A2 2.09665 0.00023 0.00000 0.00110 0.00111 2.09776 A3 2.09018 -0.00002 0.00000 -0.00054 -0.00053 2.08964 A4 2.08246 0.00025 0.00000 0.00156 0.00156 2.08402 A5 2.10111 -0.00010 0.00000 -0.00066 -0.00066 2.10044 A6 2.09960 -0.00015 0.00000 -0.00093 -0.00093 2.09866 A7 2.10309 -0.00027 0.00000 -0.00105 -0.00105 2.10204 A8 2.09307 0.00025 0.00000 0.00126 0.00125 2.09432 A9 2.08701 0.00002 0.00000 -0.00024 -0.00024 2.08676 A10 2.11290 -0.00047 0.00000 -0.00217 -0.00219 2.11071 A11 2.08036 0.00023 0.00000 0.00169 0.00167 2.08203 A12 2.08990 0.00024 0.00000 0.00041 0.00039 2.09029 A13 2.05167 0.00129 0.00000 0.00498 0.00497 2.05664 A14 2.15743 -0.00115 0.00000 -0.00560 -0.00560 2.15183 A15 2.07405 -0.00014 0.00000 0.00064 0.00064 2.07469 A16 2.11983 -0.00059 0.00000 -0.00286 -0.00288 2.11695 A17 2.08915 0.00010 0.00000 0.00034 0.00034 2.08949 A18 2.07420 0.00049 0.00000 0.00250 0.00250 2.07670 A19 2.23294 -0.00210 0.00000 -0.01104 -0.01104 2.22190 A20 2.01311 -0.00082 0.00000 -0.00555 -0.00555 2.00756 A21 2.03700 0.00292 0.00000 0.01660 0.01660 2.05360 A22 2.17103 -0.00105 0.00000 -0.00395 -0.00395 2.16708 A23 2.06385 0.00314 0.00000 0.01489 0.01489 2.07874 A24 2.04783 -0.00208 0.00000 -0.01104 -0.01104 2.03679 A25 2.17158 -0.00122 0.00000 -0.00465 -0.00465 2.16693 A26 2.04783 -0.00232 0.00000 -0.01347 -0.01347 2.03436 A27 2.06345 0.00355 0.00000 0.01813 0.01813 2.08157 A28 2.23183 -0.00083 0.00000 -0.00341 -0.00342 2.22840 A29 2.03760 0.00234 0.00000 0.01332 0.01330 2.05091 A30 2.01374 -0.00151 0.00000 -0.00987 -0.00988 2.00386 A31 2.15656 -0.00008 0.00000 -0.00004 -0.00004 2.15651 A32 2.07471 -0.00090 0.00000 -0.00336 -0.00336 2.07135 A33 2.05191 0.00098 0.00000 0.00341 0.00341 2.05532 A34 2.11286 -0.00040 0.00000 -0.00168 -0.00168 2.11117 A35 2.08955 0.00053 0.00000 0.00288 0.00288 2.09243 A36 2.08078 -0.00013 0.00000 -0.00120 -0.00120 2.07958 A37 2.10303 -0.00018 0.00000 -0.00058 -0.00058 2.10245 A38 2.08705 -0.00002 0.00000 -0.00045 -0.00045 2.08660 A39 2.09311 0.00020 0.00000 0.00103 0.00103 2.09414 A40 2.08253 0.00019 0.00000 0.00113 0.00113 2.08367 A41 2.09957 -0.00012 0.00000 -0.00067 -0.00067 2.09890 A42 2.10108 -0.00008 0.00000 -0.00046 -0.00046 2.10062 A43 2.09639 -0.00022 0.00000 -0.00072 -0.00072 2.09567 A44 2.09664 0.00023 0.00000 0.00111 0.00111 2.09775 A45 2.09016 -0.00000 0.00000 -0.00039 -0.00039 2.08977 A46 2.11965 -0.00037 0.00000 -0.00156 -0.00156 2.11809 A47 2.07430 0.00036 0.00000 0.00172 0.00172 2.07602 A48 2.08923 0.00001 0.00000 -0.00016 -0.00016 2.08908 D1 0.00194 0.00000 0.00000 0.00213 0.00212 0.00406 D2 3.13732 0.00001 0.00000 -0.00308 -0.00308 3.13424 D3 -3.13811 0.00001 0.00000 0.00352 0.00351 -3.13460 D4 -0.00274 0.00001 0.00000 -0.00168 -0.00169 -0.00442 D5 0.00492 0.00001 0.00000 0.00523 0.00521 0.01014 D6 -3.14101 -0.00002 0.00000 -0.00102 -0.00103 3.14114 D7 -3.13820 0.00001 0.00000 0.00384 0.00383 -3.13437 D8 -0.00095 -0.00002 0.00000 -0.00241 -0.00241 -0.00336 D9 -0.00223 -0.00001 0.00000 -0.00272 -0.00271 -0.00495 D10 3.13280 -0.00001 0.00000 -0.00856 -0.00855 3.12425 D11 -3.13761 -0.00002 0.00000 0.00248 0.00248 -3.13514 D12 -0.00259 -0.00001 0.00000 -0.00336 -0.00336 -0.00595 D13 -0.00432 -0.00000 0.00000 -0.00402 -0.00400 -0.00832 D14 3.12878 -0.00004 0.00000 -0.01482 -0.01481 3.11397 D15 -3.13937 -0.00000 0.00000 0.00180 0.00180 -3.13757 D16 -0.00627 -0.00005 0.00000 -0.00901 -0.00900 -0.01528 D17 0.01078 0.00003 0.00000 0.01101 0.01102 0.02180 D18 -3.13979 0.00014 0.00000 0.01282 0.01282 -3.12697 D19 -3.12227 0.00007 0.00000 0.02186 0.02187 -3.10040 D20 0.01034 0.00019 0.00000 0.02367 0.02367 0.03401 D21 -0.01111 -0.00003 0.00000 -0.01164 -0.01165 -0.02276 D22 3.13479 -0.00000 0.00000 -0.00544 -0.00544 3.12934 D23 3.13902 -0.00013 0.00000 -0.01333 -0.01333 3.12569 D24 0.00173 -0.00010 0.00000 -0.00712 -0.00713 -0.00540 D25 0.18489 -0.00037 0.00000 0.11037 0.11038 0.29526 D26 -2.97510 -0.00012 0.00000 0.11081 0.11082 -2.86429 D27 -2.96579 -0.00025 0.00000 0.11222 0.11222 -2.85358 D28 0.15740 0.00001 0.00000 0.11266 0.11266 0.27006 D29 3.11583 0.00038 0.00000 0.01218 0.01217 3.12800 D30 0.00812 0.00023 0.00000 0.01592 0.01594 0.02406 D31 -0.00715 0.00015 0.00000 0.01194 0.01193 0.00478 D32 -3.11485 0.00000 0.00000 0.01568 0.01569 -3.09916 D33 1.69750 -0.00044 0.00000 0.10248 0.10247 1.79996 D34 -1.47188 -0.00023 0.00000 0.10281 0.10280 -1.36908 D35 -1.47770 -0.00020 0.00000 0.09923 0.09924 -1.37845 D36 1.63611 0.00002 0.00000 0.09956 0.09958 1.73569 D37 3.11663 0.00030 0.00000 0.00827 0.00830 3.12493 D38 -0.01970 0.00009 0.00000 -0.00271 -0.00274 -0.02244 D39 0.00305 0.00017 0.00000 0.00840 0.00843 0.01149 D40 -3.13328 -0.00004 0.00000 -0.00257 -0.00261 -3.13588 D41 0.02207 -0.00019 0.00000 0.00198 0.00202 0.02409 D42 -3.12379 -0.00010 0.00000 0.00577 0.00580 -3.11798 D43 -3.12473 0.00003 0.00000 0.01289 0.01287 -3.11186 D44 0.01261 0.00012 0.00000 0.01668 0.01665 0.02925 D45 3.13925 0.00008 0.00000 0.00441 0.00441 -3.13952 D46 -0.00135 0.00007 0.00000 0.00468 0.00468 0.00333 D47 0.00187 -0.00001 0.00000 0.00068 0.00068 0.00254 D48 -3.13873 -0.00002 0.00000 0.00095 0.00095 -3.13779 D49 -3.13913 -0.00009 0.00000 -0.00510 -0.00510 3.13896 D50 0.00205 -0.00006 0.00000 -0.00319 -0.00319 -0.00114 D51 -0.00154 -0.00001 0.00000 -0.00155 -0.00155 -0.00309 D52 3.13964 0.00002 0.00000 0.00036 0.00036 3.14001 D53 -0.00093 0.00001 0.00000 0.00014 0.00014 -0.00079 D54 3.14156 -0.00000 0.00000 0.00010 0.00011 -3.14152 D55 3.13967 0.00002 0.00000 -0.00013 -0.00013 3.13955 D56 -0.00102 0.00001 0.00000 -0.00016 -0.00016 -0.00118 D57 -0.00039 0.00000 0.00000 -0.00012 -0.00012 -0.00051 D58 -3.14093 -0.00001 0.00000 -0.00016 -0.00016 -3.14109 D59 3.14029 0.00001 0.00000 -0.00008 -0.00008 3.14021 D60 -0.00025 0.00000 0.00000 -0.00013 -0.00013 -0.00037 D61 0.00072 -0.00002 0.00000 -0.00074 -0.00074 -0.00002 D62 -3.14077 -0.00001 0.00000 -0.00022 -0.00022 -3.14099 D63 3.14126 -0.00001 0.00000 -0.00070 -0.00070 3.14056 D64 -0.00023 0.00000 0.00000 -0.00018 -0.00018 -0.00040 D65 0.00027 0.00002 0.00000 0.00160 0.00160 0.00187 D66 -3.14091 -0.00001 0.00000 -0.00033 -0.00033 -3.14123 D67 -3.14143 0.00001 0.00000 0.00108 0.00108 -3.14035 D68 0.00058 -0.00002 0.00000 -0.00085 -0.00084 -0.00026 Item Value Threshold Converged? Maximum Force 0.003552 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.554081 0.001800 NO RMS Displacement 0.135112 0.001200 NO Predicted change in Energy=-1.094604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027517 -0.395055 0.122817 2 6 0 -0.000492 -0.077732 1.481282 3 6 0 1.208385 0.299559 2.074296 4 6 0 2.376652 0.353317 1.320613 5 6 0 2.371228 0.021193 -0.047513 6 6 0 1.143454 -0.339671 -0.630844 7 1 0 1.115742 -0.588684 -1.689411 8 6 0 3.575835 0.042743 -0.886914 9 6 0 4.855279 0.055698 -0.475429 10 6 0 6.021498 0.060668 -1.386810 11 6 0 6.762714 1.148931 -1.658216 12 6 0 7.941334 1.237790 -2.530304 13 6 0 8.459044 0.145587 -3.253241 14 6 0 9.581305 0.290284 -4.062386 15 6 0 10.219381 1.529576 -4.174581 16 6 0 9.719872 2.623218 -3.467077 17 6 0 8.595044 2.476504 -2.657408 18 1 0 8.210548 3.333486 -2.108696 19 1 0 10.205196 3.592609 -3.545109 20 1 0 11.095452 1.638976 -4.807897 21 1 0 9.961477 -0.568081 -4.610349 22 1 0 7.978967 -0.826314 -3.183202 23 1 0 6.468268 2.088820 -1.189355 24 1 0 6.293822 -0.896534 -1.836622 25 1 0 5.069335 0.027257 0.595512 26 1 0 3.389577 0.030842 -1.961798 27 1 0 3.300536 0.673817 1.794223 28 1 0 1.237372 0.564397 3.128147 29 1 0 -0.912099 -0.112858 2.071456 30 1 0 -0.961341 -0.683627 -0.352633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395297 0.000000 3 C 2.412097 1.398355 0.000000 4 C 2.788333 2.421246 1.391322 0.000000 5 C 2.440543 2.823484 2.435522 1.407872 0.000000 6 C 1.393644 2.416258 2.780398 2.410228 1.406389 7 H 2.151442 3.400051 3.868209 3.396690 2.155000 8 C 3.767674 4.291035 3.799939 2.531338 1.468379 9 C 4.939917 5.236893 4.456502 3.075376 2.520876 10 C 6.251179 6.671542 5.933160 4.549801 3.888412 11 C 7.187712 7.556594 6.745640 5.361340 4.811581 12 C 8.556157 8.994222 8.210678 6.824774 6.218556 13 C 9.149413 9.696872 8.998800 7.613066 6.881400 14 C 10.503098 11.076034 10.380980 8.993758 8.256926 15 C 11.277001 11.790591 11.034467 9.648271 8.994521 16 C 10.817065 11.236853 10.418811 9.055236 8.512727 17 C 9.503897 9.876038 9.038299 7.681209 7.181643 18 H 9.313827 9.588823 8.702438 7.394316 7.022636 19 H 11.578582 11.953748 11.106958 9.770075 9.292968 20 H 12.335706 12.869376 12.120755 10.734478 10.069288 21 H 11.054990 11.687141 11.047801 9.672377 8.875731 22 H 8.672919 9.273055 8.645788 7.284353 6.480551 23 H 7.077193 7.326057 6.443543 5.104237 4.729125 24 H 6.637032 7.162214 6.525916 5.184060 4.407933 25 H 5.136116 5.147695 4.143415 2.807602 2.773680 26 H 4.025362 4.833132 4.595635 3.450251 2.168321 27 H 3.874535 3.399933 2.143737 1.086549 2.163683 28 H 3.398897 2.157963 1.087006 2.147020 3.415482 29 H 2.158544 1.086538 2.160219 3.405432 3.910017 30 H 1.086901 2.157217 3.400639 3.875203 3.419925 6 7 8 9 10 6 C 0.000000 7 H 1.087813 0.000000 8 C 2.475538 2.663598 0.000000 9 C 3.736057 3.984109 1.344049 0.000000 10 C 4.952482 4.957789 2.496295 1.480103 0.000000 11 C 5.903179 5.908348 3.460457 2.496488 1.344388 12 C 7.232393 7.115604 4.815232 3.891476 2.525661 13 C 7.786546 7.543792 5.427320 4.550982 3.071222 14 C 9.130699 8.835687 6.797836 5.937727 4.459109 15 C 9.920918 9.671574 7.560167 6.680541 5.248959 16 C 9.506728 9.354543 7.145998 6.261500 4.957029 17 C 8.219733 8.140784 5.852376 4.960562 3.751509 18 H 8.100614 8.117604 5.813975 4.966818 4.003048 19 H 10.299075 10.175707 7.975963 7.110154 5.885252 20 H 10.972925 10.690278 8.629410 7.759948 6.319802 21 H 9.677096 9.315544 7.417109 6.599994 5.129325 22 H 7.312700 7.027926 5.041405 4.226984 2.800972 23 H 5.879044 6.005716 3.555851 2.691656 2.086143 24 H 5.318861 5.189312 3.028471 2.197497 1.092120 25 H 4.129302 4.607728 2.104370 1.092494 2.199393 26 H 2.637004 2.372411 1.090966 2.087629 2.694162 27 H 3.400164 4.301505 2.768130 2.819685 4.230669 28 H 3.867322 4.955124 4.675601 5.131646 6.597457 29 H 3.402817 4.299146 5.377519 6.306955 7.750127 30 H 2.150783 2.471894 4.625909 5.864704 7.098136 11 12 13 14 15 11 C 0.000000 12 C 1.468870 0.000000 13 C 2.535417 1.408392 0.000000 14 C 3.802862 2.436093 1.391087 0.000000 15 C 4.292496 2.824585 2.421380 1.398418 0.000000 16 C 3.766999 2.441342 2.788202 2.411674 1.395035 17 C 2.473513 1.406380 2.409707 2.779610 2.415980 18 H 2.659217 2.154570 3.396239 3.867423 3.399616 19 H 4.624134 3.420537 3.875074 3.400319 2.156975 20 H 5.378964 3.911117 3.405557 2.160416 1.086535 21 H 4.679242 3.415954 2.146712 1.087008 2.157909 22 H 2.776048 2.165229 1.086264 2.141785 3.398897 23 H 1.090835 2.166176 3.463953 4.602177 4.826507 24 H 2.106090 2.784032 2.789446 4.143683 5.173207 25 H 3.033970 4.414124 5.130012 6.490228 7.178698 26 H 3.566558 4.743249 5.232636 6.543491 7.334087 27 H 4.912408 6.368408 7.236444 8.596222 9.177656 28 H 7.333509 8.798559 9.646245 11.018172 11.616277 29 H 8.625852 10.068948 10.781349 12.161334 12.869359 30 H 8.045113 9.364386 9.891651 11.218652 12.021401 16 17 18 19 20 16 C 0.000000 17 C 1.393674 0.000000 18 H 2.151219 1.087815 0.000000 19 H 1.086898 2.150882 2.471650 0.000000 20 H 2.158414 3.402660 4.298805 2.490757 0.000000 21 H 3.398505 3.866603 4.954418 4.301799 2.489182 22 H 3.874352 3.400679 4.302572 4.961245 4.292991 23 H 4.005811 2.613169 2.330218 4.666432 5.891267 24 H 5.175409 4.164937 4.651982 6.194367 6.189745 25 H 6.698592 5.386179 5.301991 7.498903 8.252790 26 H 7.004207 5.793274 5.845579 7.851479 8.370596 27 H 8.525803 7.148323 6.812843 9.203377 10.260616 28 H 10.940225 9.553226 9.149730 11.581204 12.701073 29 H 12.296351 10.929442 10.610072 12.995020 13.949039 30 H 11.607036 10.325837 10.165850 12.376173 13.061781 21 22 23 24 25 21 H 0.000000 22 H 2.456376 0.000000 23 H 5.564606 3.841307 0.000000 24 H 4.610113 2.158222 3.059694 0.000000 25 H 7.168575 4.844916 3.064769 2.875418 0.000000 26 H 7.110795 4.825872 3.782893 3.051283 3.059646 27 H 9.323573 6.993774 4.575861 4.960726 2.232398 28 H 11.716520 9.338966 6.951760 7.235394 4.624576 29 H 12.770607 10.352366 8.363617 8.234835 6.162434 30 H 11.723884 9.378783 7.974062 7.408437 6.146006 26 27 28 29 30 26 H 0.000000 27 H 3.811698 0.000000 28 H 5.551955 2.459262 0.000000 29 H 5.898491 4.294416 2.489076 0.000000 30 H 4.693652 4.961375 4.302062 2.490865 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.350375 -0.903594 -0.723660 2 6 0 -5.890833 0.237311 -0.129443 3 6 0 -5.038159 1.165296 0.476518 4 6 0 -3.663253 0.952892 0.493667 5 6 0 -3.101792 -0.200295 -0.086874 6 6 0 -3.972850 -1.114242 -0.706462 7 1 0 -3.557821 -2.005961 -1.171138 8 6 0 -1.661298 -0.485067 -0.082636 9 6 0 -0.721935 0.077989 0.696487 10 6 0 0.714785 -0.275107 0.653322 11 6 0 1.659512 0.477164 0.062596 12 6 0 3.102559 0.212647 -0.009700 13 6 0 3.712050 -0.934438 0.534621 14 6 0 5.085946 -1.129413 0.437062 15 6 0 5.891909 -0.185714 -0.207476 16 6 0 5.305601 0.956017 -0.754117 17 6 0 3.928897 1.149352 -0.655961 18 1 0 3.478112 2.041713 -1.084712 19 1 0 5.919533 1.697707 -1.258431 20 1 0 6.964611 -0.341561 -0.282179 21 1 0 5.532378 -2.023193 0.865361 22 1 0 3.105944 -1.682120 1.038184 23 1 0 1.336936 1.394512 -0.431709 24 1 0 1.006602 -1.196806 1.161299 25 1 0 -1.022610 0.821507 1.438322 26 1 0 -1.340782 -1.253825 -0.787255 27 1 0 -3.015759 1.698599 0.946725 28 1 0 -5.447445 2.065374 0.928100 29 1 0 -6.963543 0.409281 -0.146286 30 1 0 -6.000740 -1.630022 -1.203952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4270505 0.1451989 0.1416974 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6169654378 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.004390 -0.000325 0.001255 Ang= -0.52 deg. 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. 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) = -618.101304421 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000221231 0.000090899 0.000107909 2 6 0.000324280 0.000119775 0.000064447 3 6 -0.000759032 0.000075768 0.000167651 4 6 0.000946230 -0.000245572 -0.000389558 5 6 -0.001904135 0.000192126 0.001304483 6 6 0.000464011 -0.000022196 -0.000248424 7 1 -0.000067934 0.000004431 0.000045586 8 6 0.002745668 -0.000438245 -0.002016745 9 6 -0.003060542 -0.000095263 0.002210828 10 6 0.003259638 0.000323618 -0.001979188 11 6 -0.002238547 -0.000530941 0.001840354 12 6 0.001343357 0.000016551 -0.001015003 13 6 -0.000493754 0.000055403 0.000494111 14 6 0.000244698 0.000085530 -0.000180543 15 6 -0.000092129 0.000050061 0.000103012 16 6 0.000275575 0.000018620 -0.000282985 17 6 -0.000482702 -0.000145877 0.000338205 18 1 0.000066345 0.000015062 -0.000051787 19 1 0.000011995 -0.000014254 -0.000020768 20 1 0.000037029 -0.000005534 -0.000012943 21 1 0.000011952 0.000024590 -0.000009839 22 1 0.000000032 0.000033045 0.000001151 23 1 0.000460221 -0.000072500 -0.000102184 24 1 -0.001060012 0.000138298 -0.000044360 25 1 0.000388686 0.000905645 -0.000435251 26 1 -0.000213836 -0.000268536 0.000252601 27 1 0.000104458 -0.000203313 -0.000220750 28 1 -0.000040838 -0.000059759 0.000008976 29 1 -0.000021232 -0.000088424 0.000037107 30 1 -0.000028249 0.000040990 0.000033907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259638 RMS 0.000841728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626704 RMS 0.000360271 Search for a saddle point. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00355 0.01268 0.01541 0.01754 0.01757 Eigenvalues --- 0.01993 0.01996 0.01998 0.02010 0.02067 Eigenvalues --- 0.02070 0.02086 0.02087 0.02126 0.02126 Eigenvalues --- 0.02133 0.02133 0.02133 0.02147 0.02148 Eigenvalues --- 0.02164 0.02164 0.02168 0.02168 0.02231 Eigenvalues --- 0.02699 0.02710 0.15982 0.15995 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16173 0.21937 0.21998 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22038 0.23436 Eigenvalues --- 0.23463 0.24988 0.24997 0.34735 0.34738 Eigenvalues --- 0.34860 0.34868 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35175 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35270 0.36404 0.36713 0.39057 Eigenvalues --- 0.41079 0.41104 0.41639 0.41640 0.44845 Eigenvalues --- 0.44846 0.45268 0.45287 0.46346 0.46347 Eigenvalues --- 0.46996 0.47005 0.53994 0.54149 Eigenvectors required to have negative eigenvalues: D36 D34 D35 D33 D25 1 0.42622 0.42419 0.41978 0.41775 0.27595 D27 D26 D28 D19 D20 1 0.27245 0.25470 0.25120 0.03318 0.02974 RFO step: Lambda0=1.392402206D-04 Lambda=-1.59587215D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09081035 RMS(Int)= 0.00224265 Iteration 2 RMS(Cart)= 0.00398540 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63673 0.00006 0.00000 -0.00010 -0.00010 2.63663 R2 2.63361 0.00029 0.00000 0.00039 0.00039 2.63399 R3 2.05395 -0.00000 0.00000 -0.00001 -0.00001 2.05394 R4 2.64251 -0.00026 0.00000 -0.00021 -0.00021 2.64230 R5 2.05326 0.00004 0.00000 0.00006 0.00006 2.05332 R6 2.62922 0.00056 0.00000 0.00048 0.00048 2.62969 R7 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R8 2.66049 -0.00048 0.00000 -0.00042 -0.00042 2.66008 R9 2.05328 -0.00007 0.00000 -0.00020 -0.00020 2.05308 R10 2.65769 -0.00019 0.00000 -0.00030 -0.00030 2.65739 R11 2.77483 0.00151 0.00000 0.00254 0.00254 2.77737 R12 2.05567 -0.00004 0.00000 -0.00006 -0.00006 2.05560 R13 2.53988 -0.00100 0.00000 -0.00101 -0.00101 2.53888 R14 2.06163 -0.00021 0.00000 -0.00052 -0.00052 2.06111 R15 2.79699 0.00163 0.00000 0.00211 0.00211 2.79910 R16 2.06451 -0.00037 0.00000 -0.00056 -0.00056 2.06395 R17 2.54052 -0.00107 0.00000 -0.00120 -0.00120 2.53932 R18 2.06381 -0.00037 0.00000 -0.00040 -0.00040 2.06341 R19 2.77576 0.00113 0.00000 0.00195 0.00195 2.77771 R20 2.06138 -0.00023 0.00000 -0.00049 -0.00049 2.06089 R21 2.66148 -0.00038 0.00000 -0.00055 -0.00055 2.66092 R22 2.65767 -0.00014 0.00000 -0.00027 -0.00027 2.65740 R23 2.62877 0.00032 0.00000 0.00039 0.00039 2.62916 R24 2.05274 -0.00003 0.00000 -0.00004 -0.00004 2.05270 R25 2.64263 -0.00003 0.00000 -0.00004 -0.00004 2.64259 R26 2.05415 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R27 2.63623 -0.00012 0.00000 -0.00013 -0.00013 2.63611 R28 2.05325 0.00004 0.00000 0.00006 0.00006 2.05331 R29 2.63366 0.00033 0.00000 0.00040 0.00040 2.63407 R30 2.05394 -0.00001 0.00000 -0.00001 -0.00001 2.05393 R31 2.05567 -0.00004 0.00000 -0.00006 -0.00006 2.05561 A1 2.09578 0.00001 0.00000 -0.00003 -0.00003 2.09575 A2 2.09776 -0.00005 0.00000 -0.00013 -0.00013 2.09763 A3 2.08964 0.00005 0.00000 0.00016 0.00016 2.08980 A4 2.08402 0.00009 0.00000 0.00017 0.00017 2.08419 A5 2.10044 -0.00005 0.00000 -0.00007 -0.00007 2.10037 A6 2.09866 -0.00004 0.00000 -0.00006 -0.00006 2.09860 A7 2.10204 -0.00011 0.00000 -0.00010 -0.00010 2.10194 A8 2.09432 0.00000 0.00000 -0.00008 -0.00008 2.09424 A9 2.08676 0.00011 0.00000 0.00022 0.00022 2.08698 A10 2.11071 -0.00011 0.00000 -0.00016 -0.00017 2.11054 A11 2.08203 0.00033 0.00000 0.00026 0.00025 2.08228 A12 2.09029 -0.00022 0.00000 -0.00000 -0.00001 2.09028 A13 2.05664 0.00036 0.00000 0.00050 0.00049 2.05713 A14 2.15183 -0.00098 0.00000 -0.00054 -0.00054 2.15129 A15 2.07469 0.00062 0.00000 0.00007 0.00007 2.07475 A16 2.11695 -0.00024 0.00000 -0.00023 -0.00024 2.11672 A17 2.08949 0.00005 0.00000 -0.00011 -0.00011 2.08938 A18 2.07670 0.00019 0.00000 0.00037 0.00037 2.07707 A19 2.22190 -0.00131 0.00000 -0.00096 -0.00097 2.22093 A20 2.00756 0.00038 0.00000 -0.00035 -0.00036 2.00719 A21 2.05360 0.00092 0.00000 0.00143 0.00142 2.05502 A22 2.16708 -0.00025 0.00000 -0.00081 -0.00081 2.16627 A23 2.07874 0.00061 0.00000 0.00356 0.00355 2.08229 A24 2.03679 -0.00035 0.00000 -0.00256 -0.00257 2.03423 A25 2.16693 -0.00055 0.00000 -0.00134 -0.00134 2.16559 A26 2.03436 -0.00047 0.00000 -0.00236 -0.00236 2.03200 A27 2.08157 0.00102 0.00000 0.00376 0.00376 2.08533 A28 2.22840 -0.00025 0.00000 -0.00063 -0.00063 2.22777 A29 2.05091 0.00050 0.00000 0.00133 0.00133 2.05223 A30 2.00386 -0.00025 0.00000 -0.00069 -0.00069 2.00317 A31 2.15651 -0.00019 0.00000 -0.00039 -0.00039 2.15612 A32 2.07135 0.00001 0.00000 -0.00011 -0.00011 2.07124 A33 2.05532 0.00019 0.00000 0.00050 0.00050 2.05582 A34 2.11117 -0.00009 0.00000 -0.00027 -0.00027 2.11091 A35 2.09243 0.00003 0.00000 0.00010 0.00010 2.09253 A36 2.07958 0.00006 0.00000 0.00017 0.00017 2.07975 A37 2.10245 0.00001 0.00000 -0.00002 -0.00002 2.10243 A38 2.08660 0.00002 0.00000 0.00010 0.00010 2.08670 A39 2.09414 -0.00003 0.00000 -0.00009 -0.00009 2.09405 A40 2.08367 0.00002 0.00000 0.00012 0.00012 2.08379 A41 2.09890 -0.00001 0.00000 -0.00009 -0.00009 2.09881 A42 2.10062 -0.00000 0.00000 -0.00003 -0.00003 2.10059 A43 2.09567 -0.00005 0.00000 -0.00011 -0.00011 2.09555 A44 2.09775 -0.00000 0.00000 -0.00002 -0.00002 2.09773 A45 2.08977 0.00005 0.00000 0.00014 0.00014 2.08990 A46 2.11809 -0.00007 0.00000 -0.00022 -0.00022 2.11787 A47 2.07602 0.00011 0.00000 0.00040 0.00040 2.07642 A48 2.08908 -0.00004 0.00000 -0.00018 -0.00018 2.08890 D1 0.00406 0.00002 0.00000 -0.00071 -0.00071 0.00335 D2 3.13424 0.00007 0.00000 0.00329 0.00329 3.13753 D3 -3.13460 -0.00001 0.00000 -0.00195 -0.00195 -3.13655 D4 -0.00442 0.00005 0.00000 0.00205 0.00205 -0.00237 D5 0.01014 -0.00007 0.00000 -0.00394 -0.00394 0.00620 D6 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D7 -3.13437 -0.00005 0.00000 -0.00272 -0.00272 -3.13708 D8 -0.00336 0.00002 0.00000 0.00123 0.00123 -0.00214 D9 -0.00495 0.00000 0.00000 0.00133 0.00133 -0.00362 D10 3.12425 0.00006 0.00000 0.00572 0.00572 3.12996 D11 -3.13514 -0.00005 0.00000 -0.00267 -0.00267 -3.13781 D12 -0.00595 0.00001 0.00000 0.00172 0.00172 -0.00422 D13 -0.00832 0.00003 0.00000 0.00269 0.00269 -0.00563 D14 3.11397 0.00008 0.00000 0.00848 0.00848 3.12245 D15 -3.13757 -0.00003 0.00000 -0.00168 -0.00168 -3.13925 D16 -0.01528 0.00001 0.00000 0.00411 0.00411 -0.01117 D17 0.02180 -0.00008 0.00000 -0.00709 -0.00709 0.01471 D18 -3.12697 -0.00002 0.00000 -0.00328 -0.00328 -3.13026 D19 -3.10040 -0.00013 0.00000 -0.01291 -0.01291 -3.11331 D20 0.03401 -0.00007 0.00000 -0.00911 -0.00911 0.02491 D21 -0.02276 0.00010 0.00000 0.00773 0.00773 -0.01502 D22 3.12934 0.00003 0.00000 0.00382 0.00382 3.13317 D23 3.12569 0.00005 0.00000 0.00410 0.00410 3.12979 D24 -0.00540 -0.00002 0.00000 0.00019 0.00019 -0.00521 D25 0.29526 -0.00044 0.00000 -0.08915 -0.08915 0.20612 D26 -2.86429 -0.00037 0.00000 -0.08113 -0.08113 -2.94541 D27 -2.85358 -0.00038 0.00000 -0.08530 -0.08530 -2.93888 D28 0.27006 -0.00031 0.00000 -0.07728 -0.07728 0.19278 D29 3.12800 0.00006 0.00000 0.00175 0.00176 3.12976 D30 0.02406 -0.00011 0.00000 -0.00454 -0.00454 0.01952 D31 0.00478 -0.00000 0.00000 -0.00644 -0.00644 -0.00166 D32 -3.09916 -0.00017 0.00000 -0.01273 -0.01273 -3.11189 D33 1.79996 0.00044 0.00000 -0.06590 -0.06590 1.73407 D34 -1.36908 0.00056 0.00000 -0.06345 -0.06344 -1.43253 D35 -1.37845 0.00062 0.00000 -0.05964 -0.05964 -1.43809 D36 1.73569 0.00074 0.00000 -0.05718 -0.05719 1.67850 D37 3.12493 0.00007 0.00000 0.00212 0.00213 3.12706 D38 -0.02244 0.00015 0.00000 0.00299 0.00299 -0.01945 D39 0.01149 -0.00002 0.00000 -0.00030 -0.00030 0.01118 D40 -3.13588 0.00005 0.00000 0.00056 0.00056 -3.13532 D41 0.02409 -0.00002 0.00000 -0.00847 -0.00847 0.01561 D42 -3.11798 -0.00003 0.00000 -0.00800 -0.00800 -3.12599 D43 -3.11186 -0.00009 0.00000 -0.00932 -0.00932 -3.12118 D44 0.02925 -0.00010 0.00000 -0.00885 -0.00885 0.02040 D45 -3.13952 -0.00002 0.00000 -0.00033 -0.00033 -3.13986 D46 0.00333 -0.00001 0.00000 -0.00059 -0.00059 0.00274 D47 0.00254 -0.00001 0.00000 -0.00080 -0.00080 0.00174 D48 -3.13779 0.00000 0.00000 -0.00106 -0.00106 -3.13884 D49 3.13896 0.00003 0.00000 0.00059 0.00059 3.13955 D50 -0.00114 0.00001 0.00000 -0.00003 -0.00003 -0.00117 D51 -0.00309 0.00002 0.00000 0.00103 0.00103 -0.00205 D52 3.14001 -0.00000 0.00000 0.00041 0.00041 3.14042 D53 -0.00079 0.00000 0.00000 0.00027 0.00027 -0.00052 D54 -3.14152 0.00000 0.00000 0.00002 0.00002 -3.14150 D55 3.13955 -0.00001 0.00000 0.00052 0.00052 3.14007 D56 -0.00118 -0.00001 0.00000 0.00027 0.00027 -0.00090 D57 -0.00051 -0.00001 0.00000 0.00006 0.00006 -0.00045 D58 -3.14109 -0.00000 0.00000 -0.00022 -0.00022 -3.14132 D59 3.14021 -0.00001 0.00000 0.00031 0.00031 3.14052 D60 -0.00037 -0.00001 0.00000 0.00003 0.00003 -0.00034 D61 -0.00002 0.00002 0.00000 0.00017 0.00017 0.00015 D62 -3.14099 0.00001 0.00000 -0.00012 -0.00012 -3.14111 D63 3.14056 0.00001 0.00000 0.00045 0.00045 3.14102 D64 -0.00040 0.00000 0.00000 0.00016 0.00016 -0.00024 D65 0.00187 -0.00002 0.00000 -0.00073 -0.00073 0.00114 D66 -3.14123 -0.00000 0.00000 -0.00011 -0.00011 -3.14134 D67 -3.14035 -0.00001 0.00000 -0.00044 -0.00044 -3.14079 D68 -0.00026 0.00001 0.00000 0.00018 0.00018 -0.00008 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.375132 0.001800 NO RMS Displacement 0.092157 0.001200 NO Predicted change in Energy=-8.061071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035385 -0.281815 0.087383 2 6 0 -0.004021 -0.060125 1.464547 3 6 0 1.217919 0.207225 2.089431 4 6 0 2.394728 0.248237 1.347867 5 6 0 2.383412 0.016037 -0.040454 6 6 0 1.144244 -0.240062 -0.653929 7 1 0 1.112984 -0.414187 -1.727226 8 6 0 3.596202 0.033121 -0.870472 9 6 0 4.871258 0.042844 -0.447185 10 6 0 6.046126 0.045504 -1.349235 11 6 0 6.746919 1.146366 -1.669638 12 6 0 7.929163 1.236686 -2.538406 13 6 0 8.499063 0.128634 -3.194287 14 6 0 9.621151 0.275629 -4.003610 15 6 0 10.206574 1.532960 -4.182250 16 6 0 9.654911 2.642331 -3.541238 17 6 0 8.530495 2.493183 -2.731073 18 1 0 8.105273 3.362508 -2.234350 19 1 0 10.099162 3.625718 -3.671347 20 1 0 11.082695 1.643943 -4.815275 21 1 0 10.042556 -0.595133 -4.499351 22 1 0 8.060570 -0.857552 -3.071473 23 1 0 6.414460 2.096528 -1.250092 24 1 0 6.355297 -0.923099 -1.747337 25 1 0 5.078861 0.019457 0.624844 26 1 0 3.418472 0.028407 -1.946576 27 1 0 3.331508 0.475306 1.849112 28 1 0 1.251718 0.392058 3.160067 29 1 0 -0.921490 -0.087929 2.046022 30 1 0 -0.978956 -0.486066 -0.411918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395246 0.000000 3 C 2.412079 1.398246 0.000000 4 C 2.788410 2.421301 1.391574 0.000000 5 C 2.440418 2.823237 2.435434 1.407651 0.000000 6 C 1.393848 2.416367 2.780561 2.410257 1.406228 7 H 2.151530 3.400070 3.868337 3.396745 2.155059 8 C 3.768965 4.292157 3.800995 2.531964 1.469721 9 C 4.946344 5.237716 4.450654 3.065550 2.521017 10 C 6.257459 6.673290 5.929768 4.544025 3.889633 11 C 7.150278 7.540155 6.751476 5.371549 4.792920 12 C 8.522596 8.980020 8.216901 6.834480 6.203636 13 C 9.152849 9.697567 8.996605 7.609755 6.881898 14 C 10.502174 11.075081 10.379987 8.992233 8.255838 15 C 11.243705 11.776267 11.040265 9.656999 8.980945 16 C 10.752645 11.209644 10.431539 9.074430 8.486908 17 C 9.434968 9.846856 9.051885 7.702284 7.152784 18 H 9.216390 9.547612 8.722759 7.425718 6.982244 19 H 11.493734 11.917934 11.124259 9.795825 9.259912 20 H 12.302695 12.855165 12.126538 10.743048 10.056168 21 H 11.077058 11.695641 11.042194 9.663876 8.883568 22 H 8.709440 9.287034 8.636582 7.270152 6.494641 23 H 7.003275 7.295020 6.459560 5.130674 4.694786 24 H 6.679690 7.176478 6.510842 5.161242 4.423945 25 H 5.151227 5.152390 4.133660 2.789206 2.776342 26 H 4.020244 4.832914 4.600408 3.456839 2.169056 27 H 3.874648 3.400049 2.144033 1.086445 2.163395 28 H 3.398842 2.157809 1.087000 2.147377 3.415474 29 H 2.158481 1.086571 2.160109 3.405544 3.909805 30 H 1.086897 2.157092 3.400538 3.875280 3.419885 6 7 8 9 10 6 C 0.000000 7 H 1.087779 0.000000 8 C 2.476614 2.664673 0.000000 9 C 3.743449 3.996499 1.343516 0.000000 10 C 4.959178 4.968912 2.496296 1.481221 0.000000 11 C 5.860360 5.846355 3.435841 2.496048 1.343750 12 C 7.194940 7.060007 4.796366 3.892203 2.525643 13 C 7.789912 7.549907 5.426536 4.551363 3.070510 14 C 9.129308 8.834403 6.795247 5.938336 4.458640 15 C 9.885266 9.618310 7.544163 6.681074 5.248602 16 C 9.438019 9.251890 7.116806 6.262095 4.956987 17 C 8.145052 8.029943 5.819020 4.960879 3.751360 18 H 7.995759 7.963210 5.768596 4.967190 4.003252 19 H 10.209781 10.042502 7.939782 7.110780 5.885341 20 H 10.937965 10.638002 8.614162 7.760520 6.319451 21 H 9.700171 9.351721 7.424214 6.600711 5.128850 22 H 7.352645 7.090312 5.056510 4.227211 2.799929 23 H 5.795709 5.885321 3.513451 2.691422 2.086192 24 H 5.368161 5.266995 3.048910 2.196773 1.091908 25 H 4.145337 4.631248 2.105810 1.092195 2.198469 26 H 2.629663 2.357813 1.090692 2.087814 2.694749 27 H 3.400161 4.301540 2.767983 2.798363 4.217025 28 H 3.867518 4.955292 4.676611 5.122039 6.590922 29 H 3.402960 4.299178 5.378674 6.307861 7.751983 30 H 2.151062 2.472128 4.627299 5.874180 7.107243 11 12 13 14 15 11 C 0.000000 12 C 1.469903 0.000000 13 C 2.535811 1.408100 0.000000 14 C 3.803527 2.435832 1.391292 0.000000 15 C 4.293236 2.824287 2.421527 1.398396 0.000000 16 C 3.767919 2.441253 2.788374 2.411681 1.394967 17 C 2.474208 1.406238 2.409699 2.779645 2.416026 18 H 2.659946 2.154665 3.396246 3.867427 3.399563 19 H 4.625101 3.420515 3.875241 3.400292 2.156895 20 H 5.379736 3.910851 3.405718 2.160368 1.086566 21 H 4.679884 3.415743 2.146952 1.087000 2.157831 22 H 2.776059 2.165008 1.086242 2.142053 3.399073 23 H 1.090577 2.166427 3.463823 4.602217 4.826519 24 H 2.107626 2.787027 2.792050 4.146507 5.176230 25 H 3.052374 4.428546 5.127910 6.490039 7.189734 26 H 3.522086 4.707073 5.232517 6.539552 7.303440 27 H 4.949440 6.400660 7.229086 8.593826 9.206654 28 H 7.354745 8.818972 9.642159 11.017225 11.636181 29 H 8.610117 10.055130 10.782141 12.160490 12.855056 30 H 7.995990 9.319035 9.897085 11.217964 11.975306 16 17 18 19 20 16 C 0.000000 17 C 1.393888 0.000000 18 H 2.151276 1.087784 0.000000 19 H 1.086893 2.151154 2.471808 0.000000 20 H 2.158360 3.402768 4.298800 2.490651 0.000000 21 H 3.398444 3.866631 4.954414 4.301671 2.489007 22 H 3.874504 3.400607 4.302520 4.961392 4.293199 23 H 4.005967 2.613091 2.330303 4.666682 5.891331 24 H 5.178593 4.167758 4.654678 6.197586 6.192757 25 H 6.721305 5.412511 5.339489 7.527669 8.263163 26 H 6.947569 5.729165 5.758919 7.781202 8.341445 27 H 8.587042 7.216605 6.913713 9.284487 10.288861 28 H 10.981114 9.596919 9.213822 11.636238 12.720904 29 H 12.269151 10.900587 10.569274 12.958945 13.934749 30 H 11.517753 10.231523 10.032746 12.257869 13.015756 21 22 23 24 25 21 H 0.000000 22 H 2.456820 0.000000 23 H 5.564693 3.841054 0.000000 24 H 4.612703 2.159998 3.060866 0.000000 25 H 7.160542 4.829337 3.100554 2.853934 0.000000 26 H 7.126286 4.857921 3.706503 3.093542 3.060910 27 H 9.299838 6.953611 4.662405 4.902375 2.181714 28 H 11.701285 9.314188 7.000617 7.201303 4.605780 29 H 12.779260 10.366218 8.333810 8.248558 6.167292 30 H 11.755541 9.429967 7.876226 7.467638 6.166650 26 27 28 29 30 26 H 0.000000 27 H 3.822896 0.000000 28 H 5.559215 2.459890 0.000000 29 H 5.898275 4.294648 2.488839 0.000000 30 H 4.685855 4.961512 4.301871 2.490640 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.321276 -0.861244 -0.826231 2 6 0 -5.883934 0.226001 -0.156884 3 6 0 -5.053610 1.103728 0.546857 4 6 0 -3.678294 0.895067 0.584872 5 6 0 -3.094627 -0.202684 -0.075247 6 6 0 -3.943484 -1.068590 -0.787376 7 1 0 -3.511165 -1.918396 -1.311010 8 6 0 -1.651353 -0.479666 -0.057361 9 6 0 -0.723238 0.092094 0.727959 10 6 0 0.717194 -0.251758 0.697318 11 6 0 1.649491 0.467875 0.050314 12 6 0 3.094997 0.210068 -0.017971 13 6 0 3.719343 -0.889040 0.602434 14 6 0 5.093962 -1.080104 0.504404 15 6 0 5.885183 -0.180009 -0.216228 16 6 0 5.283790 0.914085 -0.838496 17 6 0 3.906410 1.103675 -0.739484 18 1 0 3.443886 1.958842 -1.227371 19 1 0 5.886312 1.621508 -1.402283 20 1 0 6.958390 -0.332621 -0.290811 21 1 0 5.552467 -1.936472 0.992231 22 1 0 3.124745 -1.602068 1.166318 23 1 0 1.316004 1.349024 -0.498977 24 1 0 1.017637 -1.136730 1.261962 25 1 0 -1.031147 0.839992 1.461942 26 1 0 -1.319779 -1.243620 -0.761664 27 1 0 -3.048350 1.598501 1.122193 28 1 0 -5.480820 1.959897 1.062642 29 1 0 -6.957025 0.393867 -0.187433 30 1 0 -5.954492 -1.548706 -1.381009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4073709 0.1450629 0.1426551 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9156697168 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000924 0.000099 -0.000785 Ang= 0.14 deg. 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. 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) = -618.101338278 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000162307 0.000034870 0.000146621 2 6 0.000095850 0.000008226 -0.000083655 3 6 -0.000173911 0.000033574 0.000074892 4 6 0.000280007 -0.000146089 -0.000131123 5 6 -0.001106716 -0.000063523 0.000668186 6 6 0.000400338 0.000142945 -0.000118141 7 1 -0.000032983 -0.000005720 0.000022643 8 6 0.001642019 0.000123737 -0.000997218 9 6 -0.002087706 -0.000017061 0.001302273 10 6 0.002219868 0.000314674 -0.001360024 11 6 -0.001515475 -0.000341836 0.000926419 12 6 0.000930516 0.000031816 -0.000604868 13 6 -0.000305572 0.000050370 0.000284017 14 6 0.000144058 0.000049286 -0.000114858 15 6 -0.000068349 0.000019342 0.000062230 16 6 0.000159548 0.000006492 -0.000157170 17 6 -0.000316667 -0.000111651 0.000206939 18 1 0.000040787 0.000011852 -0.000029639 19 1 0.000004643 -0.000007908 -0.000010061 20 1 0.000019377 -0.000004988 -0.000008020 21 1 0.000008158 0.000012357 -0.000005356 22 1 0.000003889 0.000017909 0.000005342 23 1 0.000242613 -0.000039322 -0.000079154 24 1 -0.000453852 0.000001112 0.000119111 25 1 0.000386340 0.000167068 -0.000367473 26 1 -0.000156706 -0.000239833 0.000223250 27 1 -0.000139483 -0.000027836 -0.000009274 28 1 -0.000024398 -0.000015819 -0.000000011 29 1 -0.000019192 -0.000022546 0.000008541 30 1 -0.000014695 0.000018500 0.000025581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219868 RMS 0.000520880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349550 RMS 0.000205692 Search for a saddle point. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00358 0.01165 0.01276 0.01754 0.01771 Eigenvalues --- 0.01993 0.01996 0.02004 0.02051 0.02067 Eigenvalues --- 0.02078 0.02086 0.02091 0.02126 0.02126 Eigenvalues --- 0.02132 0.02133 0.02134 0.02147 0.02148 Eigenvalues --- 0.02164 0.02164 0.02168 0.02168 0.02227 Eigenvalues --- 0.02699 0.02729 0.15401 0.15993 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.21825 0.21979 0.21999 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22004 0.23410 Eigenvalues --- 0.23463 0.24965 0.25000 0.34717 0.34735 Eigenvalues --- 0.34781 0.34860 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35175 0.35176 0.35216 0.35216 Eigenvalues --- 0.35269 0.35270 0.35840 0.36710 0.38815 Eigenvalues --- 0.41080 0.41104 0.41639 0.41639 0.44844 Eigenvalues --- 0.44846 0.45253 0.45286 0.46343 0.46347 Eigenvalues --- 0.46970 0.47004 0.53848 0.54147 Eigenvectors required to have negative eigenvalues: D36 D35 D34 D33 D27 1 0.42413 0.41931 0.41916 0.41434 0.27326 D25 D28 D26 D20 D19 1 0.26760 0.26713 0.26147 0.03656 0.03094 RFO step: Lambda0=1.005258677D-06 Lambda=-4.15330605D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00573544 RMS(Int)= 0.00002194 Iteration 2 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63663 -0.00011 0.00000 -0.00027 -0.00027 2.63637 R2 2.63399 0.00018 0.00000 0.00048 0.00048 2.63447 R3 2.05394 -0.00000 0.00000 -0.00001 -0.00001 2.05393 R4 2.64230 -0.00008 0.00000 -0.00024 -0.00024 2.64207 R5 2.05332 0.00002 0.00000 0.00008 0.00008 2.05340 R6 2.62969 0.00016 0.00000 0.00048 0.00048 2.63017 R7 2.05413 -0.00000 0.00000 -0.00001 -0.00001 2.05412 R8 2.66008 -0.00006 0.00000 -0.00019 -0.00019 2.65988 R9 2.05308 -0.00013 0.00000 -0.00045 -0.00045 2.05263 R10 2.65739 -0.00019 0.00000 -0.00050 -0.00050 2.65688 R11 2.77737 0.00108 0.00000 0.00366 0.00366 2.78103 R12 2.05560 -0.00002 0.00000 -0.00008 -0.00008 2.05553 R13 2.53888 -0.00050 0.00000 -0.00119 -0.00119 2.53769 R14 2.06111 -0.00019 0.00000 -0.00071 -0.00071 2.06039 R15 2.79910 0.00135 0.00000 0.00429 0.00429 2.80339 R16 2.06395 -0.00029 0.00000 -0.00100 -0.00100 2.06295 R17 2.53932 -0.00070 0.00000 -0.00163 -0.00163 2.53769 R18 2.06341 -0.00017 0.00000 -0.00061 -0.00061 2.06280 R19 2.77771 0.00072 0.00000 0.00244 0.00244 2.78016 R20 2.06089 -0.00014 0.00000 -0.00053 -0.00053 2.06036 R21 2.66092 -0.00024 0.00000 -0.00067 -0.00067 2.66025 R22 2.65740 -0.00013 0.00000 -0.00033 -0.00033 2.65707 R23 2.62916 0.00018 0.00000 0.00047 0.00047 2.62963 R24 2.05270 -0.00002 0.00000 -0.00007 -0.00007 2.05263 R25 2.64259 -0.00003 0.00000 -0.00007 -0.00007 2.64252 R26 2.05413 -0.00000 0.00000 -0.00001 -0.00001 2.05412 R27 2.63611 -0.00006 0.00000 -0.00015 -0.00015 2.63595 R28 2.05331 0.00002 0.00000 0.00007 0.00007 2.05339 R29 2.63407 0.00018 0.00000 0.00050 0.00050 2.63457 R30 2.05393 -0.00000 0.00000 -0.00001 -0.00001 2.05392 R31 2.05561 -0.00002 0.00000 -0.00007 -0.00007 2.05554 A1 2.09575 -0.00001 0.00000 -0.00004 -0.00004 2.09571 A2 2.09763 -0.00003 0.00000 -0.00023 -0.00023 2.09740 A3 2.08980 0.00004 0.00000 0.00027 0.00027 2.09008 A4 2.08419 0.00002 0.00000 0.00013 0.00013 2.08432 A5 2.10037 -0.00002 0.00000 -0.00012 -0.00012 2.10025 A6 2.09860 -0.00000 0.00000 -0.00001 -0.00001 2.09859 A7 2.10194 -0.00002 0.00000 -0.00009 -0.00009 2.10185 A8 2.09424 -0.00002 0.00000 -0.00017 -0.00017 2.09406 A9 2.08698 0.00004 0.00000 0.00027 0.00027 2.08725 A10 2.11054 -0.00002 0.00000 -0.00013 -0.00013 2.11041 A11 2.08228 -0.00005 0.00000 -0.00022 -0.00022 2.08206 A12 2.09028 0.00007 0.00000 0.00035 0.00035 2.09063 A13 2.05713 0.00004 0.00000 0.00024 0.00024 2.05738 A14 2.15129 0.00014 0.00000 0.00038 0.00038 2.15168 A15 2.07475 -0.00018 0.00000 -0.00063 -0.00063 2.07413 A16 2.11672 -0.00001 0.00000 -0.00011 -0.00011 2.11661 A17 2.08938 -0.00003 0.00000 -0.00023 -0.00023 2.08915 A18 2.07707 0.00004 0.00000 0.00034 0.00034 2.07741 A19 2.22093 0.00010 0.00000 0.00014 0.00014 2.22106 A20 2.00719 -0.00025 0.00000 -0.00162 -0.00162 2.00557 A21 2.05502 0.00015 0.00000 0.00147 0.00147 2.05650 A22 2.16627 -0.00024 0.00000 -0.00129 -0.00129 2.16498 A23 2.08229 0.00059 0.00000 0.00416 0.00416 2.08645 A24 2.03423 -0.00034 0.00000 -0.00280 -0.00281 2.03142 A25 2.16559 -0.00029 0.00000 -0.00160 -0.00160 2.16398 A26 2.03200 -0.00027 0.00000 -0.00240 -0.00241 2.02959 A27 2.08533 0.00055 0.00000 0.00408 0.00408 2.08941 A28 2.22777 -0.00015 0.00000 -0.00083 -0.00083 2.22695 A29 2.05223 0.00028 0.00000 0.00206 0.00206 2.05429 A30 2.00317 -0.00013 0.00000 -0.00122 -0.00122 2.00194 A31 2.15612 -0.00013 0.00000 -0.00063 -0.00063 2.15549 A32 2.07124 -0.00000 0.00000 0.00003 0.00003 2.07127 A33 2.05582 0.00013 0.00000 0.00060 0.00060 2.05643 A34 2.11091 -0.00005 0.00000 -0.00031 -0.00031 2.11060 A35 2.09253 0.00002 0.00000 0.00009 0.00009 2.09262 A36 2.07975 0.00003 0.00000 0.00022 0.00022 2.07997 A37 2.10243 -0.00001 0.00000 -0.00003 -0.00003 2.10240 A38 2.08670 0.00002 0.00000 0.00014 0.00014 2.08684 A39 2.09405 -0.00001 0.00000 -0.00011 -0.00011 2.09394 A40 2.08379 0.00001 0.00000 0.00014 0.00014 2.08392 A41 2.09881 -0.00001 0.00000 -0.00012 -0.00012 2.09869 A42 2.10059 -0.00000 0.00000 -0.00002 -0.00002 2.10057 A43 2.09555 -0.00003 0.00000 -0.00012 -0.00012 2.09544 A44 2.09773 0.00000 0.00000 -0.00005 -0.00005 2.09768 A45 2.08990 0.00003 0.00000 0.00017 0.00017 2.09007 A46 2.11787 -0.00005 0.00000 -0.00029 -0.00029 2.11758 A47 2.07642 0.00008 0.00000 0.00053 0.00053 2.07695 A48 2.08890 -0.00002 0.00000 -0.00025 -0.00025 2.08865 D1 0.00335 0.00001 0.00000 0.00088 0.00088 0.00423 D2 3.13753 0.00002 0.00000 0.00114 0.00114 3.13866 D3 -3.13655 0.00001 0.00000 0.00062 0.00062 -3.13593 D4 -0.00237 0.00001 0.00000 0.00087 0.00087 -0.00150 D5 0.00620 -0.00002 0.00000 -0.00097 -0.00097 0.00523 D6 3.14114 0.00000 0.00000 -0.00010 -0.00010 3.14105 D7 -3.13708 -0.00001 0.00000 -0.00070 -0.00070 -3.13779 D8 -0.00214 0.00000 0.00000 0.00017 0.00017 -0.00197 D9 -0.00362 -0.00000 0.00000 -0.00037 -0.00037 -0.00399 D10 3.12996 0.00000 0.00000 -0.00001 -0.00001 3.12995 D11 -3.13781 -0.00001 0.00000 -0.00063 -0.00063 -3.13844 D12 -0.00422 -0.00000 0.00000 -0.00027 -0.00027 -0.00449 D13 -0.00563 0.00000 0.00000 -0.00006 -0.00006 -0.00569 D14 3.12245 -0.00000 0.00000 -0.00093 -0.00093 3.12152 D15 -3.13925 -0.00001 0.00000 -0.00042 -0.00042 -3.13967 D16 -0.01117 -0.00001 0.00000 -0.00129 -0.00129 -0.01245 D17 0.01471 -0.00001 0.00000 -0.00000 -0.00000 0.01470 D18 -3.13026 -0.00003 0.00000 -0.00026 -0.00026 -3.13052 D19 -3.11331 -0.00000 0.00000 0.00087 0.00087 -3.11244 D20 0.02491 -0.00002 0.00000 0.00061 0.00061 0.02552 D21 -0.01502 0.00001 0.00000 0.00052 0.00052 -0.01451 D22 3.13317 -0.00000 0.00000 -0.00034 -0.00034 3.13282 D23 3.12979 0.00003 0.00000 0.00076 0.00076 3.13055 D24 -0.00521 0.00002 0.00000 -0.00010 -0.00010 -0.00530 D25 0.20612 -0.00014 0.00000 -0.01080 -0.01080 0.19531 D26 -2.94541 -0.00019 0.00000 -0.01237 -0.01237 -2.95778 D27 -2.93888 -0.00016 0.00000 -0.01106 -0.01107 -2.94994 D28 0.19278 -0.00021 0.00000 -0.01263 -0.01263 0.18015 D29 3.12976 -0.00001 0.00000 0.00103 0.00103 3.13079 D30 0.01952 -0.00005 0.00000 -0.00172 -0.00173 0.01779 D31 -0.00166 0.00004 0.00000 0.00265 0.00265 0.00099 D32 -3.11189 0.00000 0.00000 -0.00011 -0.00011 -3.11200 D33 1.73407 0.00004 0.00000 0.01453 0.01453 1.74860 D34 -1.43253 0.00010 0.00000 0.01800 0.01800 -1.41452 D35 -1.43809 0.00009 0.00000 0.01733 0.01733 -1.42077 D36 1.67850 0.00015 0.00000 0.02080 0.02080 1.69930 D37 3.12706 0.00001 0.00000 0.00157 0.00157 3.12863 D38 -0.01945 0.00005 0.00000 0.00267 0.00267 -0.01678 D39 0.01118 -0.00005 0.00000 -0.00192 -0.00192 0.00926 D40 -3.13532 -0.00001 0.00000 -0.00082 -0.00082 -3.13614 D41 0.01561 -0.00002 0.00000 -0.00347 -0.00347 0.01214 D42 -3.12599 -0.00003 0.00000 -0.00390 -0.00390 -3.12988 D43 -3.12118 -0.00006 0.00000 -0.00456 -0.00456 -3.12574 D44 0.02040 -0.00007 0.00000 -0.00498 -0.00498 0.01542 D45 -3.13986 -0.00002 0.00000 -0.00059 -0.00059 -3.14045 D46 0.00274 -0.00001 0.00000 -0.00033 -0.00033 0.00241 D47 0.00174 -0.00000 0.00000 -0.00017 -0.00017 0.00157 D48 -3.13884 0.00000 0.00000 0.00009 0.00009 -3.13875 D49 3.13955 0.00002 0.00000 0.00083 0.00083 3.14038 D50 -0.00117 0.00001 0.00000 0.00019 0.00019 -0.00098 D51 -0.00205 0.00001 0.00000 0.00043 0.00043 -0.00162 D52 3.14042 -0.00000 0.00000 -0.00021 -0.00021 3.14021 D53 -0.00052 -0.00000 0.00000 0.00003 0.00003 -0.00049 D54 -3.14150 0.00000 0.00000 0.00008 0.00008 -3.14142 D55 3.14007 -0.00000 0.00000 -0.00023 -0.00023 3.13984 D56 -0.00090 -0.00000 0.00000 -0.00019 -0.00019 -0.00109 D57 -0.00045 -0.00000 0.00000 -0.00014 -0.00014 -0.00059 D58 -3.14132 -0.00000 0.00000 -0.00008 -0.00008 -3.14139 D59 3.14052 -0.00000 0.00000 -0.00018 -0.00018 3.14034 D60 -0.00034 -0.00000 0.00000 -0.00012 -0.00012 -0.00046 D61 0.00015 0.00001 0.00000 0.00040 0.00040 0.00055 D62 -3.14111 0.00000 0.00000 0.00020 0.00020 -3.14091 D63 3.14102 0.00001 0.00000 0.00033 0.00033 3.14135 D64 -0.00024 0.00000 0.00000 0.00014 0.00014 -0.00011 D65 0.00114 -0.00001 0.00000 -0.00055 -0.00055 0.00058 D66 -3.14134 0.00000 0.00000 0.00009 0.00009 -3.14125 D67 -3.14079 -0.00001 0.00000 -0.00036 -0.00036 -3.14115 D68 -0.00008 0.00001 0.00000 0.00029 0.00029 0.00020 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.035193 0.001800 NO RMS Displacement 0.005737 0.001200 NO Predicted change in Energy=-2.030042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036987 -0.281527 0.086486 2 6 0 -0.006842 -0.059461 1.463475 3 6 0 1.214556 0.206568 2.089700 4 6 0 2.392519 0.245469 1.349379 5 6 0 2.382356 0.012315 -0.038689 6 6 0 1.143877 -0.242489 -0.653486 7 1 0 1.113370 -0.417021 -1.726697 8 6 0 3.597295 0.027349 -0.869031 9 6 0 4.871419 0.047420 -0.445290 10 6 0 6.047465 0.048358 -1.349535 11 6 0 6.750282 1.148049 -1.665882 12 6 0 7.932261 1.238002 -2.537231 13 6 0 8.498825 0.129798 -3.194980 14 6 0 9.619561 0.276047 -4.006738 15 6 0 10.206253 1.532731 -4.185470 16 6 0 9.657512 2.642313 -3.542494 17 6 0 8.534615 2.493851 -2.729641 18 1 0 8.111705 3.363449 -2.231509 19 1 0 10.102811 3.625175 -3.672922 20 1 0 11.081226 1.643005 -4.820270 21 1 0 10.038800 -0.594730 -4.504271 22 1 0 8.058986 -0.855747 -3.072149 23 1 0 6.423556 2.097823 -1.241712 24 1 0 6.348741 -0.920644 -1.751818 25 1 0 5.082764 0.037176 0.625672 26 1 0 3.418784 0.009784 -1.944489 27 1 0 3.328570 0.472379 1.851541 28 1 0 1.247096 0.391669 3.160324 29 1 0 -0.925047 -0.086210 2.043915 30 1 0 -0.980462 -0.484185 -0.413637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.411942 1.398121 0.000000 4 C 2.788391 2.421350 1.391828 0.000000 5 C 2.440335 2.823104 2.435473 1.407550 0.000000 6 C 1.394103 2.416439 2.780596 2.410119 1.405962 7 H 2.151584 3.399988 3.868331 3.396669 2.155000 8 C 3.770468 4.293940 3.803111 2.533852 1.471656 9 C 4.948074 5.239488 4.452431 3.066758 2.522298 10 C 6.260315 6.676772 5.933833 4.547705 3.892639 11 C 7.154126 7.543851 6.755372 5.375551 4.797544 12 C 8.526534 8.984343 8.221916 6.839562 6.208580 13 C 9.154087 9.699660 8.999684 7.612592 6.883834 14 C 10.503062 11.077158 10.383424 8.995502 8.257851 15 C 11.245671 11.779344 11.044776 9.661575 8.984476 16 C 10.756470 11.214234 10.437335 9.080495 8.492433 17 C 9.439580 9.851808 9.057647 7.708370 7.158878 18 H 9.222806 9.554059 8.729801 7.433280 6.990279 19 H 11.498304 11.923263 11.130847 9.802781 9.266382 20 H 12.304258 12.858036 12.131043 10.747619 10.059473 21 H 11.076761 11.696812 11.044899 9.666269 8.884315 22 H 8.709276 9.287816 8.638253 7.271274 6.494577 23 H 7.011708 7.302187 6.465975 5.137532 4.704031 24 H 6.675729 7.174481 6.510585 5.160323 4.420117 25 H 5.157921 5.159006 4.139457 2.793663 2.781042 26 H 4.018965 4.832590 4.601307 3.458082 2.169392 27 H 3.874373 3.399768 2.143928 1.086207 2.163319 28 H 3.398609 2.157586 1.086995 2.147764 3.415613 29 H 2.158316 1.086612 2.160027 3.405677 3.909714 30 H 1.086894 2.156820 3.400285 3.875257 3.419889 6 7 8 9 10 6 C 0.000000 7 H 1.087738 0.000000 8 C 2.477606 2.665134 0.000000 9 C 3.744590 3.997579 1.342889 0.000000 10 C 4.961275 4.970325 2.496930 1.483491 0.000000 11 C 5.864326 5.850464 3.439806 2.496269 1.342888 12 C 7.198785 7.063522 4.800052 3.893901 2.525536 13 C 7.790574 7.549822 5.426374 4.552544 3.069441 14 C 9.129644 8.833698 6.795200 5.939785 4.457852 15 C 9.887010 9.619128 7.546076 6.682481 5.247991 16 C 9.441950 9.255215 7.121212 6.263611 4.956824 17 C 8.149907 8.034548 5.824314 4.962086 3.751139 18 H 8.002723 7.970163 5.776315 4.968510 4.003598 19 H 10.214613 10.046750 7.945306 7.112342 5.885370 20 H 10.939291 10.638236 8.615791 7.761962 6.318833 21 H 9.699086 9.349321 7.422596 6.602235 5.128028 22 H 7.351513 7.088322 5.053738 4.228082 2.798396 23 H 5.805005 5.895569 3.523281 2.692132 2.086475 24 H 5.362540 5.259599 3.041127 2.196963 1.091588 25 H 4.150817 4.636381 2.107333 1.091665 2.198230 26 H 2.627838 2.354683 1.090314 2.087860 2.695445 27 H 3.399864 4.301387 2.769798 2.799358 4.221264 28 H 3.867551 4.955284 4.678875 5.123931 6.595470 29 H 3.403063 4.299081 5.380495 6.309755 7.755613 30 H 2.151455 2.472401 4.628705 5.876062 7.109941 11 12 13 14 15 11 C 0.000000 12 C 1.471195 0.000000 13 C 2.536214 1.407745 0.000000 14 C 3.804308 2.435526 1.391542 0.000000 15 C 4.294186 2.823932 2.421694 1.398359 0.000000 16 C 3.769148 2.441133 2.788557 2.411675 1.394885 17 C 2.475199 1.406062 2.409683 2.779702 2.416105 18 H 2.661091 2.154807 3.396269 3.867444 3.399503 19 H 4.626425 3.420479 3.875417 3.400239 2.156786 20 H 5.380727 3.910534 3.405901 2.160295 1.086605 21 H 4.680606 3.415502 2.147255 1.086992 2.157722 22 H 2.775876 2.164712 1.086206 2.142384 3.399275 23 H 1.090294 2.166530 3.463397 4.602031 4.826368 24 H 2.109054 2.790011 2.794460 4.149096 5.179006 25 H 3.043990 4.423299 5.125957 6.488360 7.185674 26 H 3.531593 4.715012 5.233063 6.540138 7.308289 27 H 4.953475 6.406362 7.233000 8.598521 9.212620 28 H 7.358630 8.824389 9.646038 11.021720 11.641701 29 H 8.613749 10.059440 10.784343 12.162664 12.858151 30 H 7.999794 9.322672 9.897966 11.218236 11.976529 16 17 18 19 20 16 C 0.000000 17 C 1.394155 0.000000 18 H 2.151333 1.087745 0.000000 19 H 1.086886 2.151490 2.471977 0.000000 20 H 2.158307 3.402925 4.298798 2.490522 0.000000 21 H 3.398358 3.866680 4.954424 4.301492 2.488768 22 H 3.874652 3.400492 4.302449 4.961533 4.293440 23 H 4.006062 2.612918 2.330527 4.666958 5.891250 24 H 5.181616 4.170487 4.657424 6.200657 6.195491 25 H 6.714809 5.404503 5.329359 7.520141 8.259451 26 H 6.957410 5.740974 5.775203 7.793250 8.345690 27 H 8.594169 7.223330 6.921559 9.292479 10.295004 28 H 10.987641 9.603062 9.220966 11.643560 12.726580 29 H 12.273685 10.905446 10.575552 12.964191 13.937640 30 H 11.520903 10.235686 10.038748 12.261677 13.016438 21 22 23 24 25 21 H 0.000000 22 H 2.457390 0.000000 23 H 5.564541 3.840404 0.000000 24 H 4.615057 2.161578 3.062181 0.000000 25 H 7.160860 4.830019 3.087250 2.858772 0.000000 26 H 7.123379 4.853064 3.725918 3.080173 3.061912 27 H 9.303884 6.955823 4.667893 4.903687 2.183885 28 H 11.705257 9.316738 7.006042 7.202644 4.611125 29 H 12.780581 10.367214 8.340702 8.246930 6.174174 30 H 11.754558 9.429600 7.884920 7.463138 6.173709 26 27 28 29 30 26 H 0.000000 27 H 3.825177 0.000000 28 H 5.560682 2.460073 0.000000 29 H 5.897919 4.294448 2.488562 0.000000 30 H 4.684109 4.961229 4.301434 2.490184 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.322272 -0.863279 -0.826328 2 6 0 -5.885786 0.225448 -0.160412 3 6 0 -5.056706 1.104531 0.542854 4 6 0 -3.681301 0.895384 0.584148 5 6 0 -3.096965 -0.204202 -0.072099 6 6 0 -3.944459 -1.071453 -0.783689 7 1 0 -3.511642 -1.922576 -1.304681 8 6 0 -1.652015 -0.482514 -0.051306 9 6 0 -0.723304 0.098344 0.725514 10 6 0 0.718847 -0.248189 0.696198 11 6 0 1.651046 0.472186 0.051672 12 6 0 3.097407 0.211988 -0.017260 13 6 0 3.719455 -0.887871 0.603313 14 6 0 5.093860 -1.081794 0.504361 15 6 0 5.886314 -0.183693 -0.217331 16 6 0 5.286820 0.911159 -0.839915 17 6 0 3.909676 1.103776 -0.739716 18 1 0 3.448735 1.959531 -1.227985 19 1 0 5.890464 1.616859 -1.404648 20 1 0 6.959196 -0.338557 -0.292506 21 1 0 5.551124 -1.938792 0.992231 22 1 0 3.123627 -1.599362 1.167773 23 1 0 1.320590 1.356214 -0.494253 24 1 0 1.014036 -1.136739 1.257364 25 1 0 -1.025363 0.857367 1.449653 26 1 0 -1.323463 -1.256947 -0.744913 27 1 0 -3.052399 1.600313 1.120248 28 1 0 -5.484911 1.961838 1.055906 29 1 0 -6.958863 0.393267 -0.193091 30 1 0 -5.954818 -1.551338 -1.381124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4064491 0.1449638 0.1425369 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.7438794629 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001122 0.000027 0.000024 Ang= 0.13 deg. 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. 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) = -618.101372492 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000023385 -0.000013362 -0.000002579 2 6 -0.000019082 0.000002253 -0.000035257 3 6 0.000069958 0.000033024 -0.000009948 4 6 0.000002189 -0.000063710 -0.000062397 5 6 -0.000104221 -0.000014568 0.000063773 6 6 0.000088480 0.000127091 -0.000052865 7 1 -0.000016392 -0.000020648 -0.000002112 8 6 0.000133494 -0.000225737 -0.000007716 9 6 -0.000361507 0.000173637 0.000379358 10 6 0.000296810 -0.000196390 -0.000361312 11 6 -0.000025341 0.000003683 0.000255592 12 6 0.000202558 0.000054932 -0.000078880 13 6 -0.000031617 -0.000003578 0.000023645 14 6 0.000002498 -0.000007252 -0.000014503 15 6 -0.000025135 -0.000013372 0.000006235 16 6 -0.000002292 0.000004109 0.000008569 17 6 -0.000083918 -0.000028519 0.000009422 18 1 0.000011064 0.000008453 0.000002322 19 1 -0.000004742 0.000000890 0.000005742 20 1 -0.000001610 -0.000003645 0.000000971 21 1 0.000002404 -0.000002240 0.000004742 22 1 0.000019824 -0.000004182 0.000018208 23 1 0.000036988 0.000035509 0.000019016 24 1 -0.000215032 0.000057357 -0.000171655 25 1 0.000077098 0.000302049 -0.000030627 26 1 -0.000074632 -0.000121680 -0.000018009 27 1 0.000025688 -0.000080374 0.000061617 28 1 0.000014163 -0.000005097 -0.000002496 29 1 -0.000000151 0.000003134 -0.000002075 30 1 0.000005841 -0.000001766 -0.000006782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379358 RMS 0.000106972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310671 RMS 0.000064900 Search for a saddle point. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00706 0.00227 0.01271 0.01755 0.01775 Eigenvalues --- 0.01993 0.01998 0.02013 0.02062 0.02067 Eigenvalues --- 0.02083 0.02094 0.02110 0.02126 0.02126 Eigenvalues --- 0.02134 0.02134 0.02137 0.02147 0.02149 Eigenvalues --- 0.02164 0.02165 0.02168 0.02170 0.02233 Eigenvalues --- 0.02698 0.02757 0.14965 0.15978 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16011 0.21746 0.21876 0.21997 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.23380 Eigenvalues --- 0.23461 0.24906 0.25000 0.34546 0.34735 Eigenvalues --- 0.34750 0.34859 0.35076 0.35076 0.35163 Eigenvalues --- 0.35164 0.35175 0.35176 0.35215 0.35216 Eigenvalues --- 0.35262 0.35270 0.35467 0.36700 0.38540 Eigenvalues --- 0.41074 0.41101 0.41638 0.41639 0.44842 Eigenvalues --- 0.44844 0.45245 0.45286 0.46338 0.46345 Eigenvalues --- 0.46954 0.47003 0.53744 0.54142 Eigenvectors required to have negative eigenvalues: D36 D35 D34 D33 D28 1 0.51313 0.49931 0.49511 0.48128 0.04145 D26 D27 D25 D44 D43 1 0.03933 0.03867 0.03655 -0.02608 -0.02422 RFO step: Lambda0=2.957632322D-05 Lambda=-6.91694029D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07631224 RMS(Int)= 0.00158963 Iteration 2 RMS(Cart)= 0.00274122 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00000 0.00000 -0.00034 -0.00034 2.63602 R2 2.63447 -0.00001 0.00000 0.00004 0.00003 2.63451 R3 2.05393 -0.00000 0.00000 -0.00002 -0.00002 2.05391 R4 2.64207 0.00005 0.00000 0.00047 0.00047 2.64254 R5 2.05340 -0.00000 0.00000 -0.00000 -0.00000 2.05340 R6 2.63017 -0.00006 0.00000 -0.00065 -0.00065 2.62953 R7 2.05412 -0.00000 0.00000 -0.00002 -0.00002 2.05410 R8 2.65988 -0.00007 0.00000 0.00005 0.00005 2.65993 R9 2.05263 0.00003 0.00000 -0.00002 -0.00002 2.05261 R10 2.65688 -0.00006 0.00000 -0.00053 -0.00054 2.65635 R11 2.78103 -0.00006 0.00000 0.00035 0.00035 2.78138 R12 2.05553 0.00001 0.00000 0.00005 0.00005 2.05557 R13 2.53769 -0.00007 0.00000 -0.00030 -0.00030 2.53739 R14 2.06039 0.00003 0.00000 -0.00013 -0.00013 2.06026 R15 2.80339 0.00031 0.00000 0.00278 0.00278 2.80617 R16 2.06295 -0.00002 0.00000 -0.00034 -0.00034 2.06261 R17 2.53769 0.00003 0.00000 -0.00014 -0.00014 2.53755 R18 2.06280 -0.00005 0.00000 -0.00020 -0.00020 2.06260 R19 2.78016 0.00008 0.00000 0.00105 0.00105 2.78121 R20 2.06036 0.00003 0.00000 0.00002 0.00002 2.06038 R21 2.66025 -0.00002 0.00000 -0.00025 -0.00025 2.66000 R22 2.65707 -0.00007 0.00000 -0.00057 -0.00057 2.65650 R23 2.62963 -0.00002 0.00000 -0.00004 -0.00004 2.62959 R24 2.05263 -0.00000 0.00000 -0.00003 -0.00003 2.05260 R25 2.64252 -0.00001 0.00000 -0.00007 -0.00007 2.64244 R26 2.05412 0.00000 0.00000 0.00001 0.00001 2.05413 R27 2.63595 0.00002 0.00000 0.00011 0.00011 2.63606 R28 2.05339 -0.00000 0.00000 -0.00001 -0.00001 2.05338 R29 2.63457 -0.00002 0.00000 -0.00004 -0.00004 2.63453 R30 2.05392 -0.00000 0.00000 -0.00002 -0.00002 2.05390 R31 2.05554 0.00000 0.00000 0.00002 0.00002 2.05556 A1 2.09571 -0.00003 0.00000 -0.00040 -0.00040 2.09531 A2 2.09740 0.00002 0.00000 0.00032 0.00032 2.09772 A3 2.09008 0.00001 0.00000 0.00008 0.00008 2.09015 A4 2.08432 0.00001 0.00000 0.00001 0.00001 2.08433 A5 2.10025 -0.00001 0.00000 -0.00002 -0.00002 2.10022 A6 2.09859 -0.00000 0.00000 0.00003 0.00003 2.09862 A7 2.10185 -0.00000 0.00000 0.00026 0.00025 2.10210 A8 2.09406 0.00001 0.00000 0.00013 0.00012 2.09419 A9 2.08725 -0.00001 0.00000 -0.00036 -0.00036 2.08689 A10 2.11041 -0.00004 0.00000 -0.00030 -0.00030 2.11011 A11 2.08206 -0.00002 0.00000 -0.00187 -0.00188 2.08018 A12 2.09063 0.00005 0.00000 0.00225 0.00224 2.09287 A13 2.05738 0.00008 0.00000 0.00013 0.00013 2.05750 A14 2.15168 0.00002 0.00000 0.00325 0.00325 2.15492 A15 2.07413 -0.00010 0.00000 -0.00338 -0.00338 2.07075 A16 2.11661 -0.00002 0.00000 0.00037 0.00037 2.11697 A17 2.08915 -0.00001 0.00000 -0.00050 -0.00050 2.08864 A18 2.07741 0.00003 0.00000 0.00014 0.00014 2.07756 A19 2.22106 0.00008 0.00000 0.00516 0.00516 2.22622 A20 2.00557 -0.00011 0.00000 -0.00406 -0.00406 2.00151 A21 2.05650 0.00004 0.00000 -0.00106 -0.00107 2.05543 A22 2.16498 -0.00015 0.00000 -0.00241 -0.00241 2.16257 A23 2.08645 0.00016 0.00000 0.00478 0.00478 2.09123 A24 2.03142 -0.00001 0.00000 -0.00232 -0.00232 2.02911 A25 2.16398 -0.00011 0.00000 -0.00145 -0.00145 2.16253 A26 2.02959 0.00000 0.00000 -0.00077 -0.00077 2.02883 A27 2.08941 0.00011 0.00000 0.00224 0.00224 2.09164 A28 2.22695 -0.00002 0.00000 -0.00032 -0.00032 2.22663 A29 2.05429 0.00005 0.00000 0.00061 0.00061 2.05490 A30 2.00194 -0.00003 0.00000 -0.00029 -0.00029 2.00166 A31 2.15549 -0.00004 0.00000 -0.00048 -0.00048 2.15501 A32 2.07127 -0.00002 0.00000 -0.00029 -0.00029 2.07097 A33 2.05643 0.00006 0.00000 0.00077 0.00077 2.05720 A34 2.11060 -0.00002 0.00000 -0.00024 -0.00024 2.11036 A35 2.09262 0.00001 0.00000 0.00018 0.00018 2.09280 A36 2.07997 0.00000 0.00000 0.00006 0.00006 2.08002 A37 2.10240 -0.00002 0.00000 -0.00032 -0.00032 2.10208 A38 2.08684 0.00001 0.00000 0.00015 0.00015 2.08699 A39 2.09394 0.00001 0.00000 0.00017 0.00017 2.09411 A40 2.08392 0.00002 0.00000 0.00031 0.00031 2.08423 A41 2.09869 -0.00001 0.00000 -0.00024 -0.00024 2.09845 A42 2.10057 -0.00000 0.00000 -0.00007 -0.00007 2.10050 A43 2.09544 -0.00000 0.00000 -0.00002 -0.00002 2.09541 A44 2.09768 0.00001 0.00000 0.00013 0.00013 2.09781 A45 2.09007 -0.00001 0.00000 -0.00011 -0.00011 2.08996 A46 2.11758 -0.00003 0.00000 -0.00050 -0.00050 2.11708 A47 2.07695 0.00003 0.00000 0.00052 0.00052 2.07747 A48 2.08865 0.00000 0.00000 -0.00002 -0.00002 2.08864 D1 0.00423 -0.00001 0.00000 -0.00255 -0.00255 0.00168 D2 3.13866 -0.00000 0.00000 0.00046 0.00046 3.13912 D3 -3.13593 -0.00001 0.00000 -0.00224 -0.00224 -3.13817 D4 -0.00150 0.00000 0.00000 0.00077 0.00077 -0.00073 D5 0.00523 0.00000 0.00000 -0.00090 -0.00090 0.00432 D6 3.14105 0.00000 0.00000 0.00045 0.00045 3.14150 D7 -3.13779 -0.00000 0.00000 -0.00122 -0.00122 -3.13901 D8 -0.00197 -0.00000 0.00000 0.00014 0.00014 -0.00183 D9 -0.00399 0.00001 0.00000 0.00206 0.00205 -0.00194 D10 3.12995 0.00002 0.00000 0.00505 0.00505 3.13500 D11 -3.13844 -0.00000 0.00000 -0.00095 -0.00095 -3.13939 D12 -0.00449 0.00001 0.00000 0.00205 0.00204 -0.00245 D13 -0.00569 0.00001 0.00000 0.00191 0.00191 -0.00378 D14 3.12152 0.00004 0.00000 0.00815 0.00814 3.12966 D15 -3.13967 -0.00000 0.00000 -0.00107 -0.00107 -3.14074 D16 -0.01245 0.00002 0.00000 0.00516 0.00516 -0.00730 D17 0.01470 -0.00002 0.00000 -0.00523 -0.00523 0.00948 D18 -3.13052 -0.00003 0.00000 -0.00619 -0.00619 -3.13671 D19 -3.11244 -0.00005 0.00000 -0.01146 -0.01147 -3.12391 D20 0.02552 -0.00006 0.00000 -0.01242 -0.01243 0.01309 D21 -0.01451 0.00002 0.00000 0.00473 0.00473 -0.00977 D22 3.13282 0.00001 0.00000 0.00339 0.00339 3.13621 D23 3.13055 0.00002 0.00000 0.00564 0.00563 3.13618 D24 -0.00530 0.00002 0.00000 0.00429 0.00429 -0.00102 D25 0.19531 -0.00016 0.00000 -0.08594 -0.08594 0.10937 D26 -2.95778 -0.00015 0.00000 -0.08194 -0.08195 -3.03973 D27 -2.94994 -0.00017 0.00000 -0.08690 -0.08690 -3.03685 D28 0.18015 -0.00016 0.00000 -0.08291 -0.08291 0.09724 D29 3.13079 -0.00004 0.00000 -0.00331 -0.00331 3.12748 D30 0.01779 -0.00004 0.00000 -0.00543 -0.00543 0.01237 D31 0.00099 -0.00004 0.00000 -0.00740 -0.00740 -0.00640 D32 -3.11200 -0.00004 0.00000 -0.00951 -0.00952 -3.12152 D33 1.74860 0.00024 0.00000 -0.02821 -0.02821 1.72039 D34 -1.41452 0.00023 0.00000 -0.02728 -0.02728 -1.44180 D35 -1.42077 0.00024 0.00000 -0.02605 -0.02605 -1.44682 D36 1.69930 0.00023 0.00000 -0.02512 -0.02512 1.67417 D37 3.12863 -0.00003 0.00000 -0.00191 -0.00191 3.12672 D38 -0.01678 -0.00002 0.00000 -0.00195 -0.00195 -0.01872 D39 0.00926 -0.00002 0.00000 -0.00283 -0.00283 0.00643 D40 -3.13614 -0.00001 0.00000 -0.00287 -0.00287 -3.13901 D41 0.01214 -0.00003 0.00000 -0.01424 -0.01424 -0.00210 D42 -3.12988 -0.00004 0.00000 -0.01463 -0.01463 3.13867 D43 -3.12574 -0.00004 0.00000 -0.01420 -0.01420 -3.13994 D44 0.01542 -0.00005 0.00000 -0.01459 -0.01459 0.00083 D45 -3.14045 -0.00001 0.00000 -0.00133 -0.00133 3.14141 D46 0.00241 -0.00002 0.00000 -0.00311 -0.00311 -0.00070 D47 0.00157 -0.00000 0.00000 -0.00094 -0.00094 0.00063 D48 -3.13875 -0.00001 0.00000 -0.00272 -0.00272 -3.14147 D49 3.14038 0.00001 0.00000 0.00123 0.00123 -3.14158 D50 -0.00098 0.00001 0.00000 0.00116 0.00116 0.00018 D51 -0.00162 0.00000 0.00000 0.00085 0.00085 -0.00077 D52 3.14021 0.00000 0.00000 0.00078 0.00079 3.14100 D53 -0.00049 -0.00000 0.00000 0.00018 0.00018 -0.00031 D54 -3.14142 -0.00000 0.00000 -0.00068 -0.00068 3.14108 D55 3.13984 0.00001 0.00000 0.00195 0.00195 -3.14139 D56 -0.00109 0.00001 0.00000 0.00109 0.00109 -0.00000 D57 -0.00059 0.00000 0.00000 0.00068 0.00068 0.00009 D58 -3.14139 -0.00000 0.00000 -0.00028 -0.00028 3.14151 D59 3.14034 0.00001 0.00000 0.00155 0.00155 -3.14130 D60 -0.00046 0.00000 0.00000 0.00058 0.00058 0.00012 D61 0.00055 -0.00000 0.00000 -0.00077 -0.00077 -0.00022 D62 -3.14091 -0.00000 0.00000 -0.00063 -0.00063 -3.14154 D63 3.14135 0.00000 0.00000 0.00020 0.00020 3.14155 D64 -0.00011 0.00000 0.00000 0.00033 0.00033 0.00023 D65 0.00058 0.00000 0.00000 -0.00001 -0.00001 0.00057 D66 -3.14125 0.00000 0.00000 0.00006 0.00006 -3.14119 D67 -3.14115 0.00000 0.00000 -0.00014 -0.00014 -3.14129 D68 0.00020 -0.00000 0.00000 -0.00007 -0.00007 0.00013 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.335232 0.001800 NO RMS Displacement 0.077068 0.001200 NO Predicted change in Energy=-2.073660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037782 -0.188572 0.057472 2 6 0 -0.016076 -0.048980 1.445224 3 6 0 1.207990 0.121658 2.099430 4 6 0 2.396173 0.150118 1.375796 5 6 0 2.393596 0.003946 -0.024167 6 6 0 1.153655 -0.159496 -0.665858 7 1 0 1.129515 -0.269028 -1.747822 8 6 0 3.615797 0.019287 -0.844112 9 6 0 4.888075 0.051654 -0.416116 10 6 0 6.066407 0.047601 -1.319794 11 6 0 6.743486 1.152209 -1.672715 12 6 0 7.926332 1.239822 -2.544066 13 6 0 8.530846 0.120854 -3.147266 14 6 0 9.648992 0.265265 -3.962877 15 6 0 10.194676 1.530802 -4.199401 16 6 0 9.608293 2.650863 -3.609922 17 6 0 8.487994 2.504190 -2.793207 18 1 0 8.035575 3.381937 -2.337038 19 1 0 10.022000 3.640519 -3.785217 20 1 0 11.067925 1.639658 -4.836806 21 1 0 10.098716 -0.613812 -4.417337 22 1 0 8.124021 -0.871834 -2.977338 23 1 0 6.392939 2.108367 -1.283300 24 1 0 6.388915 -0.927981 -1.687977 25 1 0 5.100567 0.058129 0.654467 26 1 0 3.442370 -0.005585 -1.920187 27 1 0 3.334419 0.294981 1.903552 28 1 0 1.235051 0.237477 3.179888 29 1 0 -0.942152 -0.068662 2.013306 30 1 0 -0.982448 -0.318671 -0.464061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394924 0.000000 3 C 2.412009 1.398371 0.000000 4 C 2.788696 2.421446 1.391486 0.000000 5 C 2.440354 2.822841 2.434991 1.407576 0.000000 6 C 1.394122 2.416019 2.780075 2.409992 1.405679 7 H 2.151312 3.399462 3.867835 3.396630 2.154856 8 C 3.768913 4.293742 3.804268 2.536256 1.471843 9 C 4.954398 5.246466 4.458239 3.070867 2.525534 10 C 6.262090 6.682159 5.941447 4.554925 3.894881 11 C 7.125787 7.540296 6.777376 5.403401 4.791426 12 C 8.499142 8.980940 8.243085 6.865525 6.203905 13 C 9.153551 9.704107 9.008443 7.621888 6.887181 14 C 10.497751 11.079704 10.393397 9.006558 8.259691 15 C 11.215187 11.773570 11.064424 9.685338 8.978904 16 C 10.703221 11.201434 10.467027 9.117335 8.480310 17 C 9.384359 9.838809 9.089158 7.748066 7.145662 18 H 9.146656 9.534452 8.770837 7.485496 6.970805 19 H 11.429236 11.905162 11.166836 9.847447 9.250012 20 H 12.273268 12.851866 12.150474 10.771000 10.053906 21 H 11.088433 11.704600 11.047813 9.668152 8.891032 22 H 8.734527 9.300393 8.636671 7.266527 6.505842 23 H 6.959007 7.292082 6.501812 5.184561 4.691348 24 H 6.700430 7.184254 6.502936 5.146941 4.427113 25 H 5.178793 5.178494 4.152603 2.800451 2.791267 26 H 4.007004 4.825838 4.600648 3.461543 2.166774 27 H 3.874736 3.399145 2.142454 1.086194 2.164705 28 H 3.398691 2.157877 1.086984 2.147226 3.415074 29 H 2.158135 1.086610 2.160267 3.405686 3.909448 30 H 1.086883 2.156844 3.400499 3.875553 3.419834 6 7 8 9 10 6 C 0.000000 7 H 1.087763 0.000000 8 C 2.475052 2.661093 0.000000 9 C 3.748712 4.000381 1.342728 0.000000 10 C 4.960408 4.965517 2.496510 1.484964 0.000000 11 C 5.829283 5.791565 3.428197 2.496560 1.342814 12 C 7.166233 7.007663 4.791686 3.894986 2.525777 13 C 7.788384 7.542556 5.428862 4.553433 3.068954 14 C 9.122582 8.818924 6.796075 5.940663 4.457374 15 C 9.853075 9.561735 7.538189 6.682899 5.247345 16 C 9.383311 9.158758 7.105273 6.263923 4.956472 17 C 8.087852 7.932892 5.806204 4.962349 3.750981 18 H 7.918043 7.833925 5.750711 4.968650 4.003774 19 H 10.139924 9.925312 7.924826 7.112523 5.885074 20 H 10.905343 10.580968 8.608218 7.762397 6.318164 21 H 9.710516 9.364388 7.429468 6.603287 5.127549 22 H 7.378100 7.127286 5.066442 4.228952 2.797604 23 H 5.742345 5.794085 3.502807 2.691968 2.086795 24 H 5.389179 5.300858 3.049526 2.197689 1.091481 25 H 4.167581 4.652664 2.109926 1.091487 2.197877 26 H 2.614430 2.334183 1.090244 2.086999 2.692372 27 H 3.400609 4.302585 2.775759 2.802484 4.232602 28 H 3.867036 4.954797 4.680612 5.129362 6.604937 29 H 3.402730 4.298608 5.380286 6.317287 7.761635 30 H 2.151510 2.472022 4.626285 5.882387 7.110048 11 12 13 14 15 11 C 0.000000 12 C 1.471752 0.000000 13 C 2.536268 1.407614 0.000000 14 C 3.804403 2.435230 1.391519 0.000000 15 C 4.293971 2.823152 2.421419 1.398320 0.000000 16 C 3.769065 2.440508 2.788527 2.411910 1.394943 17 C 2.475209 1.405760 2.409872 2.780077 2.416119 18 H 2.661298 2.154867 3.396531 3.867830 3.399531 19 H 4.626339 3.419888 3.875379 3.400446 2.156912 20 H 5.380507 3.909749 3.405595 2.160111 1.086600 21 H 4.680743 3.415312 2.147331 1.086997 2.157794 22 H 2.775729 2.164693 1.086191 2.142386 3.399075 23 H 1.090304 2.166840 3.463412 4.602069 4.826016 24 H 2.110248 2.792115 2.795970 4.150555 5.180413 25 H 3.051552 4.428539 5.120930 6.484670 7.188793 26 H 3.507006 4.695335 5.235867 6.539733 7.290332 27 H 5.014605 6.462174 7.248720 8.619148 9.264794 28 H 7.397793 8.862369 9.657904 11.036950 11.679104 29 H 8.610825 10.056429 10.789120 12.165468 12.852430 30 H 7.957034 9.280176 9.894218 11.207596 11.929016 16 17 18 19 20 16 C 0.000000 17 C 1.394133 0.000000 18 H 2.151312 1.087756 0.000000 19 H 1.086877 2.151396 2.471836 0.000000 20 H 2.158311 3.402905 4.298782 2.490631 0.000000 21 H 3.398608 3.867061 4.954817 4.301720 2.488664 22 H 3.874612 3.400576 4.302601 4.961484 4.293225 23 H 4.005743 2.612613 2.330365 4.666601 5.890890 24 H 5.183280 4.172225 4.659202 6.202332 6.196856 25 H 6.725093 5.417040 5.348932 7.534243 8.262244 26 H 6.923188 5.702583 5.722465 7.750093 8.328420 27 H 8.678137 7.314333 7.043633 9.395662 10.346386 28 H 11.047041 9.665455 9.304366 11.717673 12.763969 29 H 12.260848 10.892648 10.556122 12.945792 13.931416 30 H 11.440208 10.152966 9.926091 12.157432 12.967939 21 22 23 24 25 21 H 0.000000 22 H 2.457558 0.000000 23 H 5.564641 3.840313 0.000000 24 H 4.616355 2.162451 3.063199 0.000000 25 H 7.152356 4.816234 3.103005 2.849438 0.000000 26 H 7.135310 4.877070 3.685142 3.096267 3.063089 27 H 9.302433 6.937206 4.774823 4.870797 2.176142 28 H 11.705002 9.305907 7.072770 7.184478 4.620837 29 H 12.788711 10.380130 8.331304 8.257268 6.194915 30 H 11.768929 9.463103 7.807560 7.497081 6.196463 26 27 28 29 30 26 H 0.000000 27 H 3.837052 0.000000 28 H 5.562562 2.457577 0.000000 29 H 5.890702 4.293407 2.488945 0.000000 30 H 4.668762 4.961602 4.301740 2.490276 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.292872 -0.835172 -0.905635 2 6 0 -5.884116 0.206223 -0.190276 3 6 0 -5.082554 1.045922 0.589369 4 6 0 -3.707092 0.845901 0.655174 5 6 0 -3.094545 -0.204027 -0.054550 6 6 0 -3.914599 -1.033817 -0.838701 7 1 0 -3.460069 -1.847870 -1.399010 8 6 0 -1.647448 -0.470668 -0.020919 9 6 0 -0.722160 0.130065 0.744509 10 6 0 0.721597 -0.216753 0.724545 11 6 0 1.648008 0.472169 0.038762 12 6 0 3.095290 0.212476 -0.024386 13 6 0 3.725424 -0.842537 0.662094 14 6 0 5.099464 -1.039401 0.564199 15 6 0 5.882784 -0.188779 -0.222027 16 6 0 5.274962 0.861831 -0.909512 17 6 0 3.898178 1.057369 -0.810318 18 1 0 3.430715 1.878391 -1.349403 19 1 0 5.871706 1.530607 -1.524278 20 1 0 6.955465 -0.345568 -0.295997 21 1 0 5.563581 -1.860811 1.104055 22 1 0 3.136684 -1.515507 1.278785 23 1 0 1.312463 1.326093 -0.550295 24 1 0 1.019868 -1.076287 1.327510 25 1 0 -1.022481 0.906922 1.449948 26 1 0 -1.313253 -1.255271 -0.700143 27 1 0 -3.102483 1.517182 1.258206 28 1 0 -5.532858 1.864024 1.145670 29 1 0 -6.957626 0.366631 -0.240944 30 1 0 -5.903640 -1.493354 -1.518068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3919586 0.1446274 0.1431525 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.7737010019 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004388 0.000251 -0.000701 Ang= 0.51 deg. 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. 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) = -618.101400416 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000021117 0.000070204 0.000020698 2 6 -0.000021283 -0.000027629 0.000066667 3 6 -0.000132073 0.000030184 0.000002708 4 6 0.000045616 -0.000089050 -0.000009131 5 6 0.000369432 0.000307391 -0.000191081 6 6 -0.000186138 -0.000122822 0.000000989 7 1 0.000022500 0.000020222 0.000017109 8 6 -0.000229753 -0.000278431 0.000223215 9 6 0.000349302 0.000023791 -0.000363199 10 6 -0.000428168 0.000149856 0.000289215 11 6 0.000269531 -0.000086141 -0.000075530 12 6 -0.000349812 -0.000057175 0.000102321 13 6 0.000067526 -0.000024287 0.000014599 14 6 -0.000017081 0.000012878 0.000010955 15 6 0.000053578 0.000038408 -0.000000777 16 6 0.000024732 -0.000009689 -0.000052607 17 6 0.000087913 0.000049430 -0.000036907 18 1 -0.000011849 -0.000022072 -0.000000177 19 1 0.000017895 -0.000004257 -0.000011460 20 1 0.000005964 0.000013658 -0.000004336 21 1 -0.000004161 0.000010960 -0.000011182 22 1 -0.000010871 0.000004285 0.000012235 23 1 -0.000005270 -0.000054766 0.000048812 24 1 0.000062584 0.000026074 -0.000051431 25 1 -0.000132892 0.000086243 0.000087842 26 1 0.000105615 0.000011833 -0.000048500 27 1 0.000089755 -0.000062584 -0.000069896 28 1 -0.000026362 0.000000002 0.000004594 29 1 0.000007378 -0.000011214 0.000017461 30 1 -0.000002492 -0.000005303 0.000006794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428168 RMS 0.000125109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338071 RMS 0.000075911 Search for a saddle point. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00551 0.00157 0.01263 0.01754 0.01773 Eigenvalues --- 0.01992 0.01997 0.02014 0.02064 0.02067 Eigenvalues --- 0.02083 0.02096 0.02116 0.02126 0.02126 Eigenvalues --- 0.02133 0.02134 0.02138 0.02147 0.02152 Eigenvalues --- 0.02165 0.02166 0.02168 0.02171 0.02219 Eigenvalues --- 0.02696 0.02749 0.14803 0.15968 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16016 0.21756 0.21819 0.21997 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22002 0.23390 Eigenvalues --- 0.23462 0.24854 0.25002 0.34467 0.34735 Eigenvalues --- 0.34748 0.34859 0.35076 0.35076 0.35163 Eigenvalues --- 0.35164 0.35175 0.35176 0.35215 0.35216 Eigenvalues --- 0.35260 0.35270 0.35396 0.36701 0.38444 Eigenvalues --- 0.41082 0.41102 0.41638 0.41639 0.44841 Eigenvalues --- 0.44845 0.45244 0.45286 0.46335 0.46345 Eigenvalues --- 0.46957 0.47003 0.53724 0.54143 Eigenvectors required to have negative eigenvalues: D36 D34 D35 D33 D25 1 0.50997 0.49507 0.49222 0.47732 0.07829 D27 D26 D28 D44 D43 1 0.07163 0.06429 0.05763 -0.03233 -0.02749 RFO step: Lambda0=2.113740139D-07 Lambda=-2.00603857D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03390442 RMS(Int)= 0.00032179 Iteration 2 RMS(Cart)= 0.00053191 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63602 0.00003 0.00000 -0.00011 -0.00011 2.63592 R2 2.63451 0.00008 0.00000 0.00037 0.00037 2.63488 R3 2.05391 -0.00000 0.00000 -0.00001 -0.00001 2.05390 R4 2.64254 -0.00005 0.00000 0.00003 0.00003 2.64257 R5 2.05340 0.00000 0.00000 0.00002 0.00002 2.05342 R6 2.62953 0.00014 0.00000 0.00021 0.00021 2.62974 R7 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R8 2.65993 -0.00003 0.00000 -0.00006 -0.00006 2.65987 R9 2.05261 0.00004 0.00000 0.00009 0.00009 2.05270 R10 2.65635 0.00017 0.00000 0.00039 0.00039 2.65674 R11 2.78138 -0.00020 0.00000 -0.00046 -0.00046 2.78092 R12 2.05557 -0.00002 0.00000 -0.00008 -0.00008 2.05550 R13 2.53739 -0.00003 0.00000 -0.00030 -0.00030 2.53709 R14 2.06026 0.00003 0.00000 -0.00003 -0.00003 2.06023 R15 2.80617 -0.00033 0.00000 0.00025 0.00025 2.80643 R16 2.06261 0.00006 0.00000 0.00003 0.00003 2.06264 R17 2.53755 -0.00004 0.00000 -0.00029 -0.00029 2.53726 R18 2.06260 0.00001 0.00000 -0.00009 -0.00009 2.06251 R19 2.78121 -0.00012 0.00000 0.00010 0.00010 2.78130 R20 2.06038 -0.00003 0.00000 -0.00022 -0.00022 2.06016 R21 2.66000 0.00004 0.00000 -0.00001 -0.00001 2.66000 R22 2.65650 0.00012 0.00000 0.00020 0.00020 2.65670 R23 2.62959 0.00005 0.00000 0.00019 0.00019 2.62978 R24 2.05260 0.00000 0.00000 -0.00002 -0.00002 2.05258 R25 2.64244 0.00003 0.00000 0.00004 0.00004 2.64248 R26 2.05413 -0.00001 0.00000 -0.00002 -0.00002 2.05410 R27 2.63606 -0.00005 0.00000 -0.00014 -0.00014 2.63592 R28 2.05338 0.00001 0.00000 0.00004 0.00004 2.05342 R29 2.63453 0.00007 0.00000 0.00026 0.00026 2.63479 R30 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R31 2.05556 -0.00001 0.00000 -0.00006 -0.00006 2.05550 A1 2.09531 0.00003 0.00000 0.00005 0.00005 2.09535 A2 2.09772 -0.00002 0.00000 -0.00008 -0.00008 2.09764 A3 2.09015 -0.00001 0.00000 0.00003 0.00003 2.09019 A4 2.08433 -0.00003 0.00000 -0.00028 -0.00028 2.08406 A5 2.10022 0.00003 0.00000 0.00030 0.00030 2.10052 A6 2.09862 -0.00000 0.00000 -0.00002 -0.00002 2.09860 A7 2.10210 0.00002 0.00000 0.00024 0.00024 2.10234 A8 2.09419 -0.00004 0.00000 -0.00031 -0.00031 2.09388 A9 2.08689 0.00002 0.00000 0.00008 0.00008 2.08697 A10 2.11011 0.00005 0.00000 0.00024 0.00024 2.11034 A11 2.08018 0.00008 0.00000 0.00000 -0.00000 2.08018 A12 2.09287 -0.00014 0.00000 -0.00021 -0.00021 2.09266 A13 2.05750 -0.00008 0.00000 -0.00050 -0.00050 2.05700 A14 2.15492 -0.00026 0.00000 -0.00002 -0.00002 2.15490 A15 2.07075 0.00034 0.00000 0.00053 0.00053 2.07128 A16 2.11697 0.00001 0.00000 0.00029 0.00029 2.11726 A17 2.08864 0.00002 0.00000 -0.00007 -0.00007 2.08858 A18 2.07756 -0.00003 0.00000 -0.00021 -0.00021 2.07735 A19 2.22622 -0.00028 0.00000 0.00065 0.00064 2.22687 A20 2.00151 0.00025 0.00000 0.00017 0.00016 2.00167 A21 2.05543 0.00002 0.00000 -0.00077 -0.00078 2.05465 A22 2.16257 0.00015 0.00000 -0.00018 -0.00018 2.16239 A23 2.09123 -0.00023 0.00000 0.00042 0.00042 2.09165 A24 2.02911 0.00008 0.00000 -0.00014 -0.00014 2.02896 A25 2.16253 0.00013 0.00000 0.00010 0.00010 2.16263 A26 2.02883 0.00002 0.00000 0.00009 0.00009 2.02892 A27 2.09164 -0.00015 0.00000 -0.00016 -0.00016 2.09149 A28 2.22663 0.00003 0.00000 0.00009 0.00009 2.22671 A29 2.05490 -0.00007 0.00000 -0.00042 -0.00042 2.05448 A30 2.00166 0.00004 0.00000 0.00033 0.00033 2.00199 A31 2.15501 0.00003 0.00000 -0.00015 -0.00015 2.15486 A32 2.07097 0.00007 0.00000 0.00040 0.00040 2.07138 A33 2.05720 -0.00010 0.00000 -0.00025 -0.00025 2.05695 A34 2.11036 0.00002 0.00000 0.00003 0.00003 2.11039 A35 2.09280 -0.00003 0.00000 -0.00021 -0.00021 2.09259 A36 2.08002 0.00001 0.00000 0.00018 0.00018 2.08020 A37 2.10208 0.00005 0.00000 0.00018 0.00018 2.10227 A38 2.08699 -0.00002 0.00000 0.00002 0.00002 2.08702 A39 2.09411 -0.00003 0.00000 -0.00021 -0.00021 2.09390 A40 2.08423 -0.00003 0.00000 -0.00014 -0.00014 2.08409 A41 2.09845 0.00003 0.00000 0.00016 0.00016 2.09862 A42 2.10050 0.00000 0.00000 -0.00002 -0.00002 2.10048 A43 2.09541 0.00000 0.00000 -0.00000 -0.00000 2.09541 A44 2.09781 -0.00002 0.00000 -0.00019 -0.00019 2.09763 A45 2.08996 0.00002 0.00000 0.00019 0.00019 2.09015 A46 2.11708 0.00006 0.00000 0.00018 0.00018 2.11726 A47 2.07747 -0.00005 0.00000 -0.00015 -0.00015 2.07731 A48 2.08864 -0.00001 0.00000 -0.00003 -0.00003 2.08861 D1 0.00168 0.00001 0.00000 -0.00045 -0.00045 0.00123 D2 3.13912 0.00002 0.00000 0.00155 0.00155 3.14067 D3 -3.13817 -0.00001 0.00000 -0.00170 -0.00170 -3.13987 D4 -0.00073 -0.00000 0.00000 0.00029 0.00029 -0.00044 D5 0.00432 -0.00003 0.00000 -0.00283 -0.00283 0.00149 D6 3.14150 -0.00000 0.00000 -0.00015 -0.00015 3.14135 D7 -3.13901 -0.00001 0.00000 -0.00158 -0.00158 -3.14058 D8 -0.00183 0.00001 0.00000 0.00110 0.00110 -0.00073 D9 -0.00194 -0.00000 0.00000 0.00071 0.00071 -0.00122 D10 3.13500 0.00001 0.00000 0.00336 0.00336 3.13836 D11 -3.13939 -0.00001 0.00000 -0.00128 -0.00128 -3.14066 D12 -0.00245 0.00001 0.00000 0.00137 0.00137 -0.00108 D13 -0.00378 0.00002 0.00000 0.00227 0.00227 -0.00151 D14 3.12966 0.00004 0.00000 0.00658 0.00658 3.13624 D15 -3.14074 0.00000 0.00000 -0.00036 -0.00036 -3.14110 D16 -0.00730 0.00002 0.00000 0.00394 0.00394 -0.00336 D17 0.00948 -0.00003 0.00000 -0.00537 -0.00537 0.00410 D18 -3.13671 0.00002 0.00000 -0.00131 -0.00131 -3.13802 D19 -3.12391 -0.00006 0.00000 -0.00971 -0.00970 -3.13361 D20 0.01309 -0.00000 0.00000 -0.00564 -0.00564 0.00745 D21 -0.00977 0.00004 0.00000 0.00566 0.00566 -0.00411 D22 3.13621 0.00002 0.00000 0.00300 0.00300 3.13921 D23 3.13618 -0.00001 0.00000 0.00180 0.00180 3.13798 D24 -0.00102 -0.00003 0.00000 -0.00086 -0.00086 -0.00188 D25 0.10937 -0.00014 0.00000 -0.05201 -0.05201 0.05736 D26 -3.03973 -0.00007 0.00000 -0.04512 -0.04512 -3.08485 D27 -3.03685 -0.00009 0.00000 -0.04792 -0.04792 -3.08477 D28 0.09724 -0.00001 0.00000 -0.04103 -0.04103 0.05621 D29 3.12748 0.00004 0.00000 0.00231 0.00231 3.12979 D30 0.01237 0.00001 0.00000 -0.00235 -0.00235 0.01002 D31 -0.00640 -0.00003 0.00000 -0.00477 -0.00477 -0.01117 D32 -3.12152 -0.00007 0.00000 -0.00943 -0.00943 -3.13095 D33 1.72039 0.00003 0.00000 -0.00011 -0.00011 1.72028 D34 -1.44180 0.00002 0.00000 0.00129 0.00129 -1.44051 D35 -1.44682 0.00006 0.00000 0.00441 0.00441 -1.44241 D36 1.67417 0.00005 0.00000 0.00581 0.00581 1.67999 D37 3.12672 0.00003 0.00000 0.00136 0.00135 3.12807 D38 -0.01872 0.00001 0.00000 0.00079 0.00079 -0.01794 D39 0.00643 0.00003 0.00000 -0.00010 -0.00010 0.00633 D40 -3.13901 0.00002 0.00000 -0.00067 -0.00067 -3.13968 D41 -0.00210 -0.00004 0.00000 -0.01124 -0.01124 -0.01333 D42 3.13867 -0.00003 0.00000 -0.01012 -0.01012 3.12856 D43 -3.13994 -0.00003 0.00000 -0.01068 -0.01068 3.13257 D44 0.00083 -0.00001 0.00000 -0.00956 -0.00956 -0.00873 D45 3.14141 0.00001 0.00000 -0.00013 -0.00013 3.14128 D46 -0.00070 0.00001 0.00000 -0.00072 -0.00072 -0.00142 D47 0.00063 -0.00001 0.00000 -0.00124 -0.00124 -0.00061 D48 -3.14147 -0.00001 0.00000 -0.00184 -0.00184 3.13988 D49 -3.14158 -0.00001 0.00000 0.00019 0.00019 -3.14139 D50 0.00018 -0.00001 0.00000 -0.00036 -0.00036 -0.00018 D51 -0.00077 0.00001 0.00000 0.00125 0.00125 0.00048 D52 3.14100 0.00000 0.00000 0.00070 0.00070 -3.14149 D53 -0.00031 0.00001 0.00000 0.00070 0.00070 0.00039 D54 3.14108 0.00001 0.00000 0.00034 0.00034 3.14143 D55 -3.14139 0.00000 0.00000 0.00129 0.00129 -3.14010 D56 -0.00000 0.00001 0.00000 0.00093 0.00093 0.00093 D57 0.00009 -0.00001 0.00000 -0.00012 -0.00012 -0.00003 D58 3.14151 -0.00000 0.00000 -0.00016 -0.00016 3.14134 D59 -3.14130 -0.00001 0.00000 0.00023 0.00024 -3.14106 D60 0.00012 -0.00000 0.00000 0.00019 0.00019 0.00031 D61 -0.00022 0.00001 0.00000 0.00013 0.00013 -0.00010 D62 -3.14154 0.00000 0.00000 -0.00023 -0.00023 3.14141 D63 3.14155 0.00000 0.00000 0.00017 0.00017 -3.14147 D64 0.00023 -0.00000 0.00000 -0.00019 -0.00019 0.00004 D65 0.00057 -0.00001 0.00000 -0.00071 -0.00071 -0.00014 D66 -3.14119 -0.00000 0.00000 -0.00015 -0.00015 -3.14135 D67 -3.14129 -0.00000 0.00000 -0.00036 -0.00036 3.14154 D68 0.00013 0.00000 0.00000 0.00020 0.00020 0.00033 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.162571 0.001800 NO RMS Displacement 0.033947 0.001200 NO Predicted change in Energy=-1.002185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039176 -0.146658 0.050103 2 6 0 -0.018332 -0.043017 1.440959 3 6 0 1.207550 0.083529 2.101776 4 6 0 2.398150 0.104770 1.381660 5 6 0 2.396372 -0.001935 -0.021831 6 6 0 1.154774 -0.125199 -0.669719 7 1 0 1.131177 -0.206692 -1.754127 8 6 0 3.620757 0.009743 -0.838132 9 6 0 4.891575 0.057633 -0.407754 10 6 0 6.071985 0.051136 -1.308921 11 6 0 6.741104 1.156183 -1.674834 12 6 0 7.924229 1.241942 -2.546076 13 6 0 8.545499 0.118910 -3.124167 14 6 0 9.662980 0.261489 -3.941180 15 6 0 10.191890 1.529053 -4.203649 16 6 0 9.589272 2.653084 -3.638793 17 6 0 8.469639 2.508284 -2.820596 18 1 0 8.004599 3.389143 -2.383596 19 1 0 9.990007 3.644309 -3.834249 20 1 0 11.064722 1.636431 -4.841916 21 1 0 10.125633 -0.620691 -4.376206 22 1 0 8.152595 -0.875486 -2.932887 23 1 0 6.382398 2.114190 -1.297917 24 1 0 6.402210 -0.926375 -1.664796 25 1 0 5.101774 0.084048 0.662989 26 1 0 3.450800 -0.025791 -1.914446 27 1 0 3.338351 0.208952 1.915598 28 1 0 1.234250 0.167978 3.185151 29 1 0 -0.945965 -0.058346 2.006652 30 1 0 -0.984948 -0.243903 -0.476547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394867 0.000000 3 C 2.411778 1.398385 0.000000 4 C 2.788694 2.421723 1.391598 0.000000 5 C 2.440904 2.823515 2.435223 1.407543 0.000000 6 C 1.394318 2.416174 2.779846 2.409777 1.405887 7 H 2.151413 3.399520 3.867564 3.396379 2.154876 8 C 3.769420 4.294183 3.804218 2.535996 1.471599 9 C 4.956175 5.247386 4.457628 3.069429 2.525574 10 C 6.263574 6.683013 5.941097 4.554028 3.894810 11 C 7.116530 7.538981 6.784806 5.413768 4.790653 12 C 8.490240 8.979524 8.249741 6.874433 6.202923 13 C 9.156591 9.705967 9.008730 7.621849 6.888458 14 C 10.498988 11.080972 10.394387 9.007494 8.260404 15 C 11.206120 11.772071 11.070966 9.693640 8.977841 16 C 10.684265 11.197272 10.479027 9.132967 8.477579 17 C 9.364270 9.834411 9.102039 7.765231 7.142749 18 H 9.117406 9.527558 8.788943 7.509762 6.966316 19 H 11.403689 11.899203 11.182446 9.867641 9.246238 20 H 12.264086 12.850259 12.156899 10.779070 10.052749 21 H 11.096858 11.707824 11.045016 9.664021 8.892970 22 H 8.748401 9.305245 8.631407 7.258778 6.509335 23 H 6.940115 7.288644 6.516176 5.205011 4.689860 24 H 6.711206 7.186751 6.495495 5.135820 4.427263 25 H 5.182492 5.180432 4.151517 2.797589 2.792056 26 H 4.006743 4.826377 4.601539 3.462576 2.166651 27 H 3.874819 3.399426 2.142594 1.086243 2.164586 28 H 3.398402 2.157705 1.086990 2.147380 3.415280 29 H 2.158274 1.086621 2.160279 3.405925 3.910133 30 H 1.086878 2.156741 3.400296 3.875546 3.420327 6 7 8 9 10 6 C 0.000000 7 H 1.087722 0.000000 8 C 2.475407 2.661559 0.000000 9 C 3.750431 4.002896 1.342571 0.000000 10 C 4.961717 4.967521 2.496372 1.485097 0.000000 11 C 5.818873 5.773647 3.427968 2.496611 1.342662 12 C 7.156487 6.990799 4.791165 3.895126 2.525744 13 C 7.791451 7.546866 5.430558 4.553440 3.068873 14 C 9.123680 8.820093 6.797113 5.940788 4.457385 15 C 9.843509 9.545129 7.537559 6.683356 5.247601 16 C 9.363493 9.125220 7.103107 6.264530 4.956788 17 C 8.066520 7.896928 5.803837 4.962866 3.751197 18 H 7.887209 7.782685 5.746902 4.969289 4.004025 19 H 10.113594 9.881092 7.921751 7.113306 5.885497 20 H 10.895762 10.564414 8.607497 7.762869 6.318436 21 H 9.719046 9.378002 7.431609 6.603340 5.127538 22 H 7.392858 7.151018 5.070422 4.228624 2.797290 23 H 5.721673 5.759335 3.502394 2.691537 2.086305 24 H 5.400707 5.320687 3.048962 2.197827 1.091432 25 H 4.171176 4.657534 2.110048 1.091500 2.197913 26 H 2.613611 2.332183 1.090229 2.086363 2.691317 27 H 3.400519 4.302472 2.775332 2.798815 4.230269 28 H 3.866820 4.954541 4.680520 5.128077 6.604091 29 H 3.403019 4.298835 5.380742 6.318202 7.762514 30 H 2.151701 2.472162 4.626835 5.884656 7.111976 11 12 13 14 15 11 C 0.000000 12 C 1.471802 0.000000 13 C 2.536206 1.407611 0.000000 14 C 3.804491 2.435335 1.391619 0.000000 15 C 4.294399 2.823520 2.421651 1.398340 0.000000 16 C 3.769603 2.440844 2.788610 2.411762 1.394868 17 C 2.475637 1.405864 2.409776 2.779902 2.416170 18 H 2.661742 2.154839 3.396387 3.867624 3.399525 19 H 4.627009 3.420262 3.875469 3.400272 2.156739 20 H 5.380958 3.910140 3.405880 2.160248 1.086623 21 H 4.680782 3.415400 2.147425 1.086985 2.157676 22 H 2.775370 2.164550 1.086179 2.142576 3.399320 23 H 1.090190 2.167016 3.463429 4.602342 4.826789 24 H 2.109976 2.791916 2.795724 4.150369 5.180404 25 H 3.049966 4.427761 5.118887 6.483398 7.188984 26 H 3.504366 4.692299 5.238351 6.540746 7.286994 27 H 5.036584 6.481040 7.247187 8.620065 9.282179 28 H 7.410901 8.874468 9.657343 11.037972 11.691288 29 H 8.609266 10.054771 10.790950 12.166705 12.850661 30 H 7.942797 9.266290 9.898027 11.208812 11.914545 16 17 18 19 20 16 C 0.000000 17 C 1.394271 0.000000 18 H 2.151393 1.087724 0.000000 19 H 1.086885 2.151642 2.472114 0.000000 20 H 2.158250 3.402987 4.298801 2.490378 0.000000 21 H 3.398392 3.866875 4.954599 4.301435 2.488649 22 H 3.874681 3.400445 4.302405 4.961561 4.293554 23 H 4.006762 2.613510 2.331467 4.667878 5.891718 24 H 5.183296 4.172172 4.659187 6.202416 6.196861 25 H 6.726285 5.418006 5.350862 7.536274 8.262603 26 H 6.915966 5.694856 5.711301 7.740575 8.324954 27 H 8.712006 7.351773 7.097221 9.439647 10.363324 28 H 11.070156 9.690041 9.339405 11.748197 12.776085 29 H 12.256187 10.887769 10.548557 12.939137 13.929528 30 H 11.410805 10.122170 9.881691 12.117838 12.953249 21 22 23 24 25 21 H 0.000000 22 H 2.457838 0.000000 23 H 5.564822 3.839907 0.000000 24 H 4.616174 2.162057 3.062683 0.000000 25 H 7.150475 4.812331 3.099456 2.851433 0.000000 26 H 7.139156 4.885292 3.681561 3.095835 3.062834 27 H 9.292055 6.918146 4.819007 4.847207 2.166631 28 H 11.698410 9.294230 7.098526 7.171290 4.618018 29 H 12.792083 10.385112 8.327364 8.260065 6.196843 30 H 11.781100 9.482995 7.779013 7.513176 6.201152 26 27 28 29 30 26 H 0.000000 27 H 3.838878 0.000000 28 H 5.563860 2.457781 0.000000 29 H 5.891317 4.293613 2.488659 0.000000 30 H 4.668082 4.961689 4.301456 2.490427 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.283474 -0.817903 -0.937711 2 6 0 -5.883218 0.203388 -0.200875 3 6 0 -5.090603 1.021253 0.610507 4 6 0 -3.715681 0.820092 0.685807 5 6 0 -3.093948 -0.207546 -0.048077 6 6 0 -3.905717 -1.017945 -0.860974 7 1 0 -3.444660 -1.816378 -1.438095 8 6 0 -1.647056 -0.472932 -0.007127 9 6 0 -0.722254 0.143926 0.745684 10 6 0 0.721967 -0.201831 0.731865 11 6 0 1.647306 0.473964 0.032014 12 6 0 3.094635 0.213499 -0.027955 13 6 0 3.727629 -0.819940 0.688069 14 6 0 5.101565 -1.019000 0.591751 15 6 0 5.882201 -0.191751 -0.221650 16 6 0 5.271741 0.837676 -0.938084 17 6 0 3.895033 1.035497 -0.840443 18 1 0 3.425535 1.840030 -1.402085 19 1 0 5.866451 1.488276 -1.573975 20 1 0 6.954777 -0.350094 -0.294162 21 1 0 5.567866 -1.823662 1.154441 22 1 0 3.141191 -1.473793 1.327093 23 1 0 1.310398 1.315896 -0.573096 24 1 0 1.021284 -1.049611 1.350654 25 1 0 -1.022150 0.937432 1.432549 26 1 0 -1.310778 -1.267357 -0.673763 27 1 0 -3.119032 1.470741 1.318728 28 1 0 -5.548010 1.821758 1.186282 29 1 0 -6.956382 0.364113 -0.257734 30 1 0 -5.887247 -1.460043 -1.573649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3874321 0.1444491 0.1433886 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.7686607716 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.002138 0.000089 -0.000210 Ang= 0.25 deg. 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. 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) = -618.101414767 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000101548 -0.000007502 -0.000064030 2 6 0.000042952 0.000018768 0.000038452 3 6 -0.000010365 -0.000013785 0.000003300 4 6 -0.000043349 -0.000016379 0.000123255 5 6 0.000108377 -0.000088974 -0.000096314 6 6 -0.000144676 0.000077805 0.000063776 7 1 0.000011815 0.000011259 -0.000014377 8 6 -0.000335572 -0.000086254 0.000035761 9 6 0.000654786 0.000149685 -0.000286139 10 6 -0.000573092 -0.000077734 0.000320789 11 6 0.000382535 0.000047141 -0.000080436 12 6 -0.000200578 -0.000022449 0.000151341 13 6 0.000095963 0.000000819 -0.000063582 14 6 -0.000041002 -0.000018838 0.000036392 15 6 0.000005085 -0.000011203 -0.000021881 16 6 -0.000055566 0.000005652 0.000050765 17 6 0.000067271 0.000029169 -0.000077056 18 1 -0.000016833 0.000004153 0.000003960 19 1 -0.000009156 0.000003756 0.000010748 20 1 -0.000007028 -0.000004841 0.000006788 21 1 -0.000003435 -0.000010447 0.000005096 22 1 0.000004370 -0.000013448 -0.000012546 23 1 -0.000020281 0.000051167 0.000012316 24 1 0.000038290 -0.000009014 -0.000094452 25 1 -0.000103242 0.000033568 0.000040338 26 1 0.000039119 -0.000059722 -0.000046617 27 1 -0.000011083 0.000010668 -0.000029506 28 1 0.000005937 0.000002827 0.000002722 29 1 0.000010105 0.000002858 -0.000003304 30 1 0.000007105 -0.000008705 -0.000015559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654786 RMS 0.000128151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415905 RMS 0.000056899 Search for a saddle point. Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00647 0.00069 0.01259 0.01755 0.01778 Eigenvalues --- 0.01992 0.01997 0.02015 0.02064 0.02067 Eigenvalues --- 0.02084 0.02096 0.02118 0.02126 0.02126 Eigenvalues --- 0.02134 0.02134 0.02138 0.02147 0.02152 Eigenvalues --- 0.02165 0.02166 0.02168 0.02172 0.02208 Eigenvalues --- 0.02695 0.02745 0.14852 0.15967 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16016 0.21759 0.21813 0.21996 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22002 0.23394 Eigenvalues --- 0.23462 0.24851 0.25001 0.34480 0.34735 Eigenvalues --- 0.34747 0.34860 0.35076 0.35076 0.35163 Eigenvalues --- 0.35164 0.35175 0.35176 0.35216 0.35216 Eigenvalues --- 0.35262 0.35270 0.35427 0.36699 0.38457 Eigenvalues --- 0.41086 0.41103 0.41638 0.41639 0.44841 Eigenvalues --- 0.44845 0.45245 0.45286 0.46334 0.46345 Eigenvalues --- 0.46958 0.47003 0.53730 0.54143 Eigenvectors required to have negative eigenvalues: D36 D34 D35 D33 D44 1 -0.50958 -0.49785 -0.49550 -0.48376 0.05162 D42 D43 D41 R15 D28 1 0.05041 0.04820 0.04699 -0.01952 0.01669 RFO step: Lambda0=2.537553153D-06 Lambda=-1.41492762D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05265232 RMS(Int)= 0.00076568 Iteration 2 RMS(Cart)= 0.00128294 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 0.00005 0.00000 0.00003 0.00003 2.63595 R2 2.63488 -0.00011 0.00000 -0.00040 -0.00040 2.63448 R3 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R4 2.64257 -0.00004 0.00000 -0.00001 -0.00001 2.64256 R5 2.05342 -0.00001 0.00000 -0.00006 -0.00006 2.05336 R6 2.62974 -0.00004 0.00000 -0.00034 -0.00034 2.62940 R7 2.05411 0.00000 0.00000 0.00002 0.00002 2.05413 R8 2.65987 0.00009 0.00000 0.00054 0.00054 2.66041 R9 2.05270 -0.00002 0.00000 -0.00014 -0.00014 2.05256 R10 2.65674 0.00000 0.00000 0.00005 0.00005 2.65679 R11 2.78092 -0.00006 0.00000 -0.00058 -0.00058 2.78034 R12 2.05550 0.00001 0.00000 0.00007 0.00007 2.05556 R13 2.53709 0.00021 0.00000 0.00077 0.00077 2.53786 R14 2.06023 0.00004 0.00000 0.00018 0.00018 2.06041 R15 2.80643 -0.00042 0.00000 -0.00182 -0.00182 2.80460 R16 2.06264 0.00002 0.00000 0.00007 0.00007 2.06271 R17 2.53726 0.00015 0.00000 0.00052 0.00052 2.53778 R18 2.06251 0.00005 0.00000 0.00029 0.00029 2.06280 R19 2.78130 -0.00019 0.00000 -0.00089 -0.00089 2.78041 R20 2.06016 0.00006 0.00000 0.00025 0.00025 2.06041 R21 2.66000 0.00006 0.00000 0.00027 0.00027 2.66027 R22 2.65670 0.00002 0.00000 0.00003 0.00003 2.65673 R23 2.62978 -0.00007 0.00000 -0.00027 -0.00027 2.62951 R24 2.05258 0.00001 0.00000 0.00003 0.00003 2.05261 R25 2.64248 0.00001 0.00000 0.00002 0.00002 2.64250 R26 2.05410 0.00000 0.00000 0.00003 0.00003 2.05413 R27 2.63592 0.00003 0.00000 0.00012 0.00012 2.63604 R28 2.05342 -0.00001 0.00000 -0.00005 -0.00005 2.05337 R29 2.63479 -0.00008 0.00000 -0.00028 -0.00028 2.63450 R30 2.05391 -0.00000 0.00000 -0.00001 -0.00001 2.05391 R31 2.05550 0.00001 0.00000 0.00006 0.00006 2.05556 A1 2.09535 0.00002 0.00000 0.00006 0.00006 2.09541 A2 2.09764 0.00001 0.00000 0.00023 0.00023 2.09787 A3 2.09019 -0.00003 0.00000 -0.00029 -0.00029 2.08990 A4 2.08406 0.00002 0.00000 -0.00001 -0.00001 2.08405 A5 2.10052 -0.00001 0.00000 0.00010 0.00010 2.10062 A6 2.09860 -0.00001 0.00000 -0.00009 -0.00009 2.09851 A7 2.10234 -0.00003 0.00000 -0.00010 -0.00010 2.10224 A8 2.09388 0.00002 0.00000 0.00013 0.00013 2.09401 A9 2.08697 0.00001 0.00000 -0.00003 -0.00003 2.08694 A10 2.11034 0.00002 0.00000 0.00027 0.00027 2.11061 A11 2.08018 0.00001 0.00000 -0.00059 -0.00059 2.07959 A12 2.09266 -0.00003 0.00000 0.00033 0.00033 2.09299 A13 2.05700 -0.00002 0.00000 -0.00045 -0.00045 2.05656 A14 2.15490 -0.00003 0.00000 0.00104 0.00104 2.15594 A15 2.07128 0.00005 0.00000 -0.00059 -0.00059 2.07069 A16 2.11726 -0.00001 0.00000 0.00023 0.00023 2.11750 A17 2.08858 0.00002 0.00000 0.00003 0.00003 2.08860 A18 2.07735 -0.00001 0.00000 -0.00026 -0.00026 2.07709 A19 2.22687 -0.00012 0.00000 0.00123 0.00123 2.22810 A20 2.00167 0.00010 0.00000 -0.00005 -0.00005 2.00161 A21 2.05465 0.00001 0.00000 -0.00118 -0.00118 2.05347 A22 2.16239 0.00012 0.00000 0.00040 0.00040 2.16279 A23 2.09165 -0.00017 0.00000 -0.00055 -0.00055 2.09109 A24 2.02896 0.00005 0.00000 0.00014 0.00014 2.02910 A25 2.16263 0.00008 0.00000 0.00047 0.00047 2.16310 A26 2.02892 0.00004 0.00000 0.00057 0.00057 2.02949 A27 2.09149 -0.00011 0.00000 -0.00106 -0.00106 2.09043 A28 2.22671 0.00001 0.00000 0.00009 0.00009 2.22680 A29 2.05448 -0.00000 0.00000 -0.00026 -0.00026 2.05421 A30 2.00199 -0.00001 0.00000 0.00017 0.00017 2.00215 A31 2.15486 0.00006 0.00000 0.00031 0.00031 2.15517 A32 2.07138 -0.00004 0.00000 -0.00022 -0.00022 2.07116 A33 2.05695 -0.00002 0.00000 -0.00009 -0.00009 2.05686 A34 2.11039 0.00001 0.00000 0.00009 0.00009 2.11048 A35 2.09259 0.00001 0.00000 0.00010 0.00010 2.09269 A36 2.08020 -0.00002 0.00000 -0.00019 -0.00019 2.08002 A37 2.10227 -0.00001 0.00000 -0.00008 -0.00008 2.10219 A38 2.08702 -0.00001 0.00000 -0.00006 -0.00006 2.08695 A39 2.09390 0.00001 0.00000 0.00014 0.00014 2.09404 A40 2.08409 0.00000 0.00000 0.00004 0.00004 2.08413 A41 2.09862 -0.00001 0.00000 -0.00005 -0.00005 2.09856 A42 2.10048 0.00000 0.00000 0.00002 0.00002 2.10049 A43 2.09541 0.00000 0.00000 0.00003 0.00003 2.09543 A44 2.09763 0.00001 0.00000 0.00015 0.00015 2.09778 A45 2.09015 -0.00002 0.00000 -0.00017 -0.00017 2.08998 A46 2.11726 0.00001 0.00000 0.00002 0.00002 2.11728 A47 2.07731 -0.00001 0.00000 -0.00013 -0.00013 2.07718 A48 2.08861 0.00001 0.00000 0.00012 0.00012 2.08872 D1 0.00123 -0.00000 0.00000 -0.00142 -0.00142 -0.00019 D2 3.14067 -0.00000 0.00000 0.00048 0.00048 3.14115 D3 -3.13987 0.00000 0.00000 -0.00159 -0.00159 -3.14146 D4 -0.00044 -0.00000 0.00000 0.00031 0.00031 -0.00012 D5 0.00149 0.00001 0.00000 -0.00055 -0.00055 0.00094 D6 3.14135 0.00001 0.00000 0.00107 0.00107 -3.14077 D7 -3.14058 0.00001 0.00000 -0.00039 -0.00039 -3.14097 D8 -0.00073 0.00001 0.00000 0.00123 0.00123 0.00050 D9 -0.00122 -0.00000 0.00000 0.00109 0.00109 -0.00014 D10 3.13836 -0.00000 0.00000 0.00302 0.00302 3.14139 D11 -3.14066 0.00000 0.00000 -0.00081 -0.00081 -3.14148 D12 -0.00108 -0.00000 0.00000 0.00112 0.00112 0.00005 D13 -0.00151 -0.00001 0.00000 0.00123 0.00123 -0.00027 D14 3.13624 -0.00001 0.00000 0.00545 0.00545 -3.14150 D15 -3.14110 -0.00000 0.00000 -0.00069 -0.00069 3.14139 D16 -0.00336 -0.00000 0.00000 0.00352 0.00352 0.00016 D17 0.00410 0.00001 0.00000 -0.00313 -0.00313 0.00098 D18 -3.13802 -0.00001 0.00000 -0.00439 -0.00439 3.14078 D19 -3.13361 0.00002 0.00000 -0.00737 -0.00737 -3.14098 D20 0.00745 -0.00001 0.00000 -0.00863 -0.00864 -0.00118 D21 -0.00411 -0.00002 0.00000 0.00279 0.00279 -0.00132 D22 3.13921 -0.00001 0.00000 0.00118 0.00118 3.14039 D23 3.13798 0.00001 0.00000 0.00400 0.00400 -3.14120 D24 -0.00188 0.00001 0.00000 0.00239 0.00239 0.00050 D25 0.05736 -0.00004 0.00000 -0.06491 -0.06491 -0.00756 D26 -3.08485 -0.00004 0.00000 -0.06102 -0.06102 3.13731 D27 -3.08477 -0.00006 0.00000 -0.06619 -0.06619 3.13223 D28 0.05621 -0.00007 0.00000 -0.06230 -0.06230 -0.00609 D29 3.12979 -0.00003 0.00000 -0.00256 -0.00256 3.12723 D30 0.01002 0.00001 0.00000 -0.00205 -0.00205 0.00797 D31 -0.01117 -0.00002 0.00000 -0.00655 -0.00655 -0.01773 D32 -3.13095 0.00002 0.00000 -0.00604 -0.00604 -3.13698 D33 1.72028 0.00011 0.00000 -0.01197 -0.01197 1.70831 D34 -1.44051 0.00008 0.00000 -0.01281 -0.01281 -1.45331 D35 -1.44241 0.00006 0.00000 -0.01248 -0.01248 -1.45489 D36 1.67999 0.00004 0.00000 -0.01331 -0.01331 1.66667 D37 3.12807 -0.00000 0.00000 0.00016 0.00016 3.12824 D38 -0.01794 -0.00002 0.00000 -0.00227 -0.00227 -0.02020 D39 0.00633 0.00002 0.00000 0.00101 0.00101 0.00734 D40 -3.13968 0.00000 0.00000 -0.00142 -0.00142 -3.14110 D41 -0.01333 -0.00002 0.00000 -0.01297 -0.01297 -0.02631 D42 3.12856 -0.00003 0.00000 -0.01334 -0.01334 3.11522 D43 3.13257 -0.00000 0.00000 -0.01061 -0.01061 3.12196 D44 -0.00873 -0.00001 0.00000 -0.01097 -0.01097 -0.01970 D45 3.14128 -0.00000 0.00000 -0.00063 -0.00063 3.14065 D46 -0.00142 -0.00000 0.00000 -0.00148 -0.00148 -0.00290 D47 -0.00061 0.00001 0.00000 -0.00027 -0.00027 -0.00088 D48 3.13988 0.00001 0.00000 -0.00112 -0.00112 3.13876 D49 -3.14139 -0.00000 0.00000 0.00057 0.00057 -3.14082 D50 -0.00018 -0.00000 0.00000 0.00031 0.00031 0.00013 D51 0.00048 -0.00001 0.00000 0.00023 0.00023 0.00071 D52 -3.14149 -0.00001 0.00000 -0.00004 -0.00004 -3.14153 D53 0.00039 -0.00000 0.00000 -0.00002 -0.00002 0.00037 D54 3.14143 -0.00000 0.00000 -0.00036 -0.00036 3.14107 D55 -3.14010 -0.00000 0.00000 0.00082 0.00082 -3.13928 D56 0.00093 -0.00000 0.00000 0.00049 0.00049 0.00142 D57 -0.00003 0.00000 0.00000 0.00036 0.00036 0.00033 D58 3.14134 -0.00000 0.00000 -0.00019 -0.00019 3.14115 D59 -3.14106 0.00000 0.00000 0.00070 0.00070 -3.14037 D60 0.00031 -0.00000 0.00000 0.00015 0.00015 0.00046 D61 -0.00010 -0.00000 0.00000 -0.00040 -0.00040 -0.00049 D62 3.14141 -0.00000 0.00000 -0.00038 -0.00038 3.14103 D63 -3.14147 0.00000 0.00000 0.00015 0.00015 -3.14132 D64 0.00004 0.00000 0.00000 0.00017 0.00017 0.00020 D65 -0.00014 0.00000 0.00000 0.00011 0.00011 -0.00003 D66 -3.14135 0.00000 0.00000 0.00037 0.00037 -3.14097 D67 3.14154 0.00000 0.00000 0.00009 0.00009 -3.14156 D68 0.00033 0.00000 0.00000 0.00036 0.00036 0.00069 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.238623 0.001800 NO RMS Displacement 0.052863 0.001200 NO Predicted change in Energy=-5.930685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037565 -0.082670 0.039990 2 6 0 -0.020803 -0.037237 1.434033 3 6 0 1.204976 0.022338 2.104395 4 6 0 2.399183 0.036172 1.390451 5 6 0 2.401586 -0.009584 -0.016632 6 6 0 1.159991 -0.068324 -0.673581 7 1 0 1.139492 -0.103200 -1.760587 8 6 0 3.628864 0.003104 -0.828007 9 6 0 4.898437 0.065727 -0.394591 10 6 0 6.081074 0.055774 -1.291205 11 6 0 6.736057 1.161619 -1.680542 12 6 0 7.920262 1.244028 -2.549842 13 6 0 8.568397 0.116306 -3.088294 14 6 0 9.685321 0.256218 -3.906283 15 6 0 10.187014 1.525769 -4.209478 16 6 0 9.557874 2.654418 -3.683960 17 6 0 8.438818 2.512263 -2.864767 18 1 0 7.952747 3.396657 -2.458816 19 1 0 9.937418 3.647258 -3.910946 20 1 0 11.059673 1.631090 -4.848277 21 1 0 10.169062 -0.629602 -4.309873 22 1 0 8.197439 -0.879734 -2.864427 23 1 0 6.361227 2.123039 -1.328437 24 1 0 6.427460 -0.924620 -1.623473 25 1 0 5.104762 0.107261 0.676467 26 1 0 3.463325 -0.041490 -1.904767 27 1 0 3.339228 0.082678 1.932594 28 1 0 1.228845 0.058264 3.190539 29 1 0 -0.951308 -0.047755 1.995038 30 1 0 -0.982989 -0.129049 -0.494172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394884 0.000000 3 C 2.411784 1.398380 0.000000 4 C 2.788478 2.421491 1.391416 0.000000 5 C 2.440902 2.823678 2.435498 1.407828 0.000000 6 C 1.394106 2.416046 2.779820 2.409719 1.405913 7 H 2.151270 3.399446 3.867575 3.396363 2.154767 8 C 3.768750 4.294010 3.804549 2.536684 1.471293 9 C 4.957318 5.249132 4.459649 3.071403 2.526419 10 C 6.263305 6.683447 5.942016 4.554995 3.894540 11 C 7.098623 7.536113 6.798277 5.431952 4.788315 12 C 8.473156 8.976269 8.261327 6.889640 6.200362 13 C 9.159057 9.708211 9.010706 7.623960 6.890611 14 C 10.498687 11.082145 10.397077 9.010639 8.261528 15 C 11.188703 11.768251 11.081620 9.707132 8.974974 16 C 10.650441 11.188830 10.497800 9.157058 8.471049 17 C 9.328471 9.825723 9.122542 7.791989 7.135809 18 H 9.066136 9.514379 8.817105 7.546641 6.955727 19 H 11.358809 11.887408 11.206245 9.897966 9.237259 20 H 12.246666 12.846310 12.167284 10.792107 10.049830 21 H 11.108361 11.712245 11.041861 9.659604 8.896630 22 H 8.768479 9.312682 8.625396 7.250009 6.516058 23 H 6.905236 7.282056 6.540964 5.238813 4.684835 24 H 6.728487 7.191376 6.485991 5.121901 4.430225 25 H 5.185046 5.183261 4.153856 2.799104 2.793063 26 H 4.004998 4.825635 4.601913 3.463653 2.166417 27 H 3.874534 3.398933 2.142006 1.086170 2.164986 28 H 3.398473 2.157789 1.087000 2.147207 3.415533 29 H 2.158323 1.086589 2.160192 3.405636 3.910264 30 H 1.086879 2.156898 3.400391 3.875331 3.420184 6 7 8 9 10 6 C 0.000000 7 H 1.087758 0.000000 8 C 2.474729 2.660447 0.000000 9 C 3.751238 4.003018 1.342978 0.000000 10 C 4.961241 4.966369 2.496129 1.484131 0.000000 11 C 5.798210 5.738268 3.423978 2.496297 1.342937 12 C 7.137499 6.958218 4.787558 3.894217 2.525614 13 C 7.794190 7.549809 5.433295 4.552713 3.069197 14 C 9.123428 8.818412 6.798568 5.939910 4.457512 15 C 9.825011 9.513583 7.534068 6.682375 5.247470 16 C 9.327387 9.064931 7.095005 6.263515 4.956447 17 C 8.027581 7.831987 5.794819 4.962016 3.750919 18 H 7.831647 7.691356 5.733385 4.968393 4.003495 19 H 10.066246 9.802729 7.910893 7.112204 5.884997 20 H 10.877491 10.533356 8.604059 7.761863 6.318294 21 H 9.731444 9.397292 7.436255 6.602454 5.127743 22 H 7.415110 7.185825 5.079201 4.228167 2.798072 23 H 5.681881 5.692927 3.494333 2.691534 2.086493 24 H 5.420495 5.353143 3.053781 2.197465 1.091585 25 H 4.173090 4.659065 2.110111 1.091540 2.197173 26 H 2.611874 2.329119 1.090323 2.086068 2.690451 27 H 3.400592 4.302670 2.776894 2.801287 4.232177 28 H 3.866806 4.954564 4.681009 5.130216 6.605313 29 H 3.402871 4.298748 5.380534 6.320025 7.763021 30 H 2.151334 2.471720 4.625808 5.885493 7.111287 11 12 13 14 15 11 C 0.000000 12 C 1.471331 0.000000 13 C 2.536121 1.407752 0.000000 14 C 3.804186 2.435392 1.391475 0.000000 15 C 4.293859 2.823461 2.421479 1.398349 0.000000 16 C 3.768923 2.440737 2.788529 2.411852 1.394932 17 C 2.475080 1.405880 2.409847 2.779975 2.416114 18 H 2.661097 2.154797 3.396464 3.867729 3.399557 19 H 4.626210 3.420093 3.875384 3.400401 2.156881 20 H 5.380391 3.910054 3.405667 2.160201 1.086596 21 H 4.680531 3.415450 2.147269 1.086999 2.157782 22 H 2.775670 2.164754 1.086196 2.142346 3.399120 23 H 1.090323 2.166813 3.463476 4.602163 4.826362 24 H 2.109711 2.790995 2.795145 4.149609 5.179389 25 H 3.054224 4.430389 5.115689 6.481150 7.191238 26 H 3.494070 4.683265 5.242842 6.542777 7.278461 27 H 5.075166 6.513589 7.249459 8.625282 9.311269 28 H 7.434663 8.895677 9.658992 11.041560 11.711644 29 H 8.606280 10.051337 10.793143 12.167821 12.846564 30 H 7.915616 9.240076 9.900436 11.207309 11.887426 16 17 18 19 20 16 C 0.000000 17 C 1.394120 0.000000 18 H 2.151355 1.087757 0.000000 19 H 1.086880 2.151396 2.471923 0.000000 20 H 2.158294 3.402889 4.298807 2.490578 0.000000 21 H 3.398545 3.866961 4.954718 4.301667 2.488734 22 H 3.874616 3.400575 4.302548 4.961491 4.293284 23 H 4.006170 2.613081 2.330836 4.667091 5.891238 24 H 5.182143 4.171155 4.658082 6.201162 6.195838 25 H 6.732870 5.425892 5.362942 7.545230 8.264733 26 H 6.897607 5.674398 5.681790 7.716573 8.316627 27 H 8.765334 7.411031 7.179937 9.507329 10.391490 28 H 11.107271 9.729982 9.395261 11.796237 12.796153 29 H 12.247271 10.878688 10.534846 12.926644 13.925270 30 H 11.359235 10.068103 9.804989 12.049487 12.926022 21 22 23 24 25 21 H 0.000000 22 H 2.457474 0.000000 23 H 5.564674 3.840258 0.000000 24 H 4.615557 2.162130 3.062622 0.000000 25 H 7.145186 4.803826 3.108328 2.846759 0.000000 26 H 7.148239 4.902595 3.662674 3.105663 3.062550 27 H 9.280214 6.894915 4.891817 4.816372 2.166926 28 H 11.690030 9.279210 7.143234 7.153067 4.620139 29 H 12.796604 10.392600 8.320517 8.264909 6.199890 30 H 11.797388 9.511146 7.726928 7.538104 6.203785 26 27 28 29 30 26 H 0.000000 27 H 3.841374 0.000000 28 H 5.564620 2.456977 0.000000 29 H 5.890458 4.292972 2.488680 0.000000 30 H 4.665528 4.961409 4.301673 2.490738 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.266153 -0.796646 -0.981222 2 6 0 -5.881347 0.194187 -0.216049 3 6 0 -5.104828 0.983048 0.638459 4 6 0 -3.730583 0.784056 0.727290 5 6 0 -3.092697 -0.211430 -0.036968 6 6 0 -3.889066 -0.994242 -0.891131 7 1 0 -3.415789 -1.768211 -1.491294 8 6 0 -1.645150 -0.470220 0.011381 9 6 0 -0.721541 0.168622 0.747870 10 6 0 0.722332 -0.174698 0.745107 11 6 0 1.645922 0.474463 0.017748 12 6 0 3.093060 0.213879 -0.034243 13 6 0 3.731249 -0.779852 0.731903 14 6 0 5.104966 -0.981465 0.639940 15 6 0 5.880417 -0.196504 -0.219067 16 6 0 5.264917 0.793466 -0.985196 17 6 0 3.888435 0.993857 -0.891861 18 1 0 3.414860 1.767210 -1.492584 19 1 0 5.855515 1.411267 -1.656630 20 1 0 6.952951 -0.356571 -0.287922 21 1 0 5.575199 -1.754729 1.242029 22 1 0 3.149098 -1.399976 1.407454 23 1 0 1.306360 1.290144 -0.621130 24 1 0 1.024967 -0.996545 1.396672 25 1 0 -1.023749 0.979953 1.412604 26 1 0 -1.305093 -1.277975 -0.637230 27 1 0 -3.147761 1.408819 1.397928 28 1 0 -5.574596 1.757944 1.238812 29 1 0 -6.954246 0.352647 -0.282779 30 1 0 -5.857313 -1.417115 -1.649694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3810594 0.1442015 0.1438141 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8247660972 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 0.005873 0.000161 -0.000378 Ang= 0.67 deg. 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. 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) = -618.101421272 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000042326 0.000023580 0.000017550 2 6 0.000005018 -0.000003086 0.000017797 3 6 -0.000110560 0.000016239 0.000001307 4 6 0.000137679 -0.000047386 -0.000090606 5 6 -0.000055345 0.000220215 0.000136458 6 6 0.000018179 -0.000086009 -0.000037894 7 1 0.000000367 -0.000007228 0.000009504 8 6 0.000206795 -0.000128097 -0.000070937 9 6 -0.000194291 -0.000085548 -0.000000238 10 6 0.000105861 0.000145250 -0.000029108 11 6 -0.000126648 -0.000072853 0.000046274 12 6 0.000004755 -0.000062500 -0.000069548 13 6 -0.000031353 0.000017321 0.000060137 14 6 0.000022010 0.000018883 -0.000029417 15 6 0.000010817 0.000032519 0.000009026 16 6 0.000034444 -0.000007765 -0.000042827 17 6 0.000009065 0.000007202 0.000025410 18 1 0.000006559 -0.000008877 0.000000517 19 1 0.000008146 -0.000002819 -0.000012039 20 1 0.000008191 0.000004609 -0.000003165 21 1 -0.000000327 0.000008058 -0.000002877 22 1 -0.000007852 0.000005446 0.000011499 23 1 0.000019620 -0.000038421 0.000001358 24 1 0.000004233 0.000006779 0.000010445 25 1 -0.000069312 0.000028293 0.000055229 26 1 -0.000005535 0.000047364 0.000026748 27 1 0.000073872 -0.000020158 -0.000046346 28 1 -0.000002196 -0.000004079 -0.000007117 29 1 -0.000017172 -0.000014430 -0.000003274 30 1 -0.000012693 0.000007497 0.000016132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220215 RMS 0.000060945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270549 RMS 0.000048531 Search for a saddle point. Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00704 0.00055 0.01256 0.01755 0.01778 Eigenvalues --- 0.01992 0.01997 0.02018 0.02063 0.02067 Eigenvalues --- 0.02084 0.02096 0.02119 0.02126 0.02126 Eigenvalues --- 0.02134 0.02135 0.02138 0.02147 0.02153 Eigenvalues --- 0.02165 0.02165 0.02168 0.02171 0.02199 Eigenvalues --- 0.02695 0.02741 0.14842 0.15966 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16017 0.21754 0.21794 0.21995 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22002 0.23390 Eigenvalues --- 0.23462 0.24851 0.25001 0.34481 0.34735 Eigenvalues --- 0.34747 0.34860 0.35076 0.35076 0.35163 Eigenvalues --- 0.35164 0.35175 0.35176 0.35216 0.35216 Eigenvalues --- 0.35265 0.35270 0.35441 0.36698 0.38497 Eigenvalues --- 0.41090 0.41103 0.41638 0.41639 0.44841 Eigenvalues --- 0.44845 0.45244 0.45286 0.46334 0.46344 Eigenvalues --- 0.46958 0.47003 0.53726 0.54142 Eigenvectors required to have negative eigenvalues: D36 D34 D35 D33 D42 1 -0.50221 -0.49904 -0.49493 -0.49176 0.05392 D41 D44 D43 D40 R15 1 0.05094 0.04985 0.04686 0.01449 -0.01382 RFO step: Lambda0=1.497322265D-07 Lambda=-3.03201619D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01468479 RMS(Int)= 0.00006071 Iteration 2 RMS(Cart)= 0.00010122 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63595 0.00000 0.00000 -0.00002 -0.00002 2.63592 R2 2.63448 0.00007 0.00000 0.00016 0.00016 2.63463 R3 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R4 2.64256 0.00000 0.00000 0.00003 0.00003 2.64259 R5 2.05336 0.00001 0.00000 0.00004 0.00004 2.05340 R6 2.62940 0.00011 0.00000 0.00023 0.00023 2.62963 R7 2.05413 -0.00001 0.00000 -0.00002 -0.00002 2.05411 R8 2.66041 -0.00013 0.00000 -0.00029 -0.00029 2.66012 R9 2.05256 0.00004 0.00000 0.00011 0.00011 2.05268 R10 2.65679 0.00003 0.00000 0.00010 0.00010 2.65689 R11 2.78034 0.00001 0.00000 -0.00001 -0.00001 2.78033 R12 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05554 R13 2.53786 -0.00018 0.00000 -0.00035 -0.00035 2.53750 R14 2.06041 -0.00003 0.00000 -0.00010 -0.00010 2.06031 R15 2.80460 0.00007 0.00000 0.00023 0.00023 2.80483 R16 2.06271 0.00004 0.00000 0.00012 0.00012 2.06283 R17 2.53778 -0.00010 0.00000 -0.00022 -0.00022 2.53756 R18 2.06280 -0.00001 0.00000 -0.00002 -0.00002 2.06278 R19 2.78041 0.00008 0.00000 0.00025 0.00025 2.78066 R20 2.06041 -0.00004 0.00000 -0.00014 -0.00014 2.06027 R21 2.66027 -0.00004 0.00000 -0.00011 -0.00011 2.66016 R22 2.65673 0.00005 0.00000 0.00012 0.00012 2.65685 R23 2.62951 0.00007 0.00000 0.00016 0.00016 2.62967 R24 2.05261 0.00000 0.00000 -0.00000 -0.00000 2.05261 R25 2.64250 0.00001 0.00000 0.00003 0.00003 2.64252 R26 2.05413 -0.00001 0.00000 -0.00002 -0.00002 2.05411 R27 2.63604 -0.00004 0.00000 -0.00011 -0.00011 2.63593 R28 2.05337 0.00001 0.00000 0.00003 0.00003 2.05340 R29 2.63450 0.00005 0.00000 0.00013 0.00013 2.63463 R30 2.05391 0.00000 0.00000 0.00001 0.00001 2.05391 R31 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05553 A1 2.09541 -0.00001 0.00000 -0.00003 -0.00003 2.09538 A2 2.09787 -0.00002 0.00000 -0.00011 -0.00011 2.09776 A3 2.08990 0.00003 0.00000 0.00014 0.00014 2.09004 A4 2.08405 -0.00001 0.00000 -0.00004 -0.00004 2.08402 A5 2.10062 -0.00001 0.00000 -0.00006 -0.00006 2.10056 A6 2.09851 0.00002 0.00000 0.00009 0.00009 2.09860 A7 2.10224 0.00001 0.00000 0.00011 0.00011 2.10235 A8 2.09401 -0.00001 0.00000 -0.00007 -0.00007 2.09394 A9 2.08694 -0.00001 0.00000 -0.00004 -0.00004 2.08690 A10 2.11061 -0.00003 0.00000 -0.00015 -0.00015 2.11046 A11 2.07959 0.00009 0.00000 0.00053 0.00053 2.08012 A12 2.09299 -0.00006 0.00000 -0.00039 -0.00039 2.09260 A13 2.05656 0.00006 0.00000 0.00016 0.00016 2.05672 A14 2.15594 -0.00021 0.00000 -0.00071 -0.00071 2.15523 A15 2.07069 0.00015 0.00000 0.00055 0.00055 2.07124 A16 2.11750 -0.00002 0.00000 -0.00005 -0.00005 2.11744 A17 2.08860 0.00001 0.00000 0.00003 0.00003 2.08864 A18 2.07709 0.00001 0.00000 0.00002 0.00002 2.07711 A19 2.22810 -0.00027 0.00000 -0.00104 -0.00104 2.22706 A20 2.00161 0.00013 0.00000 0.00048 0.00047 2.00209 A21 2.05347 0.00014 0.00000 0.00055 0.00055 2.05401 A22 2.16279 0.00007 0.00000 0.00030 0.00029 2.16308 A23 2.09109 -0.00011 0.00000 -0.00061 -0.00061 2.09048 A24 2.02910 0.00005 0.00000 0.00036 0.00036 2.02946 A25 2.16310 0.00004 0.00000 0.00019 0.00019 2.16329 A26 2.02949 -0.00002 0.00000 -0.00002 -0.00002 2.02947 A27 2.09043 -0.00002 0.00000 -0.00016 -0.00016 2.09027 A28 2.22680 0.00001 0.00000 0.00008 0.00008 2.22688 A29 2.05421 -0.00001 0.00000 -0.00009 -0.00009 2.05413 A30 2.00215 -0.00000 0.00000 0.00001 0.00001 2.00216 A31 2.15517 0.00001 0.00000 0.00007 0.00007 2.15523 A32 2.07116 0.00001 0.00000 0.00007 0.00007 2.07123 A33 2.05686 -0.00003 0.00000 -0.00014 -0.00014 2.05672 A34 2.11048 -0.00000 0.00000 -0.00001 -0.00001 2.11047 A35 2.09269 -0.00001 0.00000 -0.00011 -0.00011 2.09257 A36 2.08002 0.00001 0.00000 0.00012 0.00012 2.08014 A37 2.10219 0.00002 0.00000 0.00012 0.00012 2.10231 A38 2.08695 -0.00001 0.00000 -0.00002 -0.00002 2.08694 A39 2.09404 -0.00002 0.00000 -0.00011 -0.00011 2.09394 A40 2.08413 -0.00002 0.00000 -0.00009 -0.00009 2.08404 A41 2.09856 0.00001 0.00000 0.00007 0.00007 2.09863 A42 2.10049 0.00000 0.00000 0.00002 0.00002 2.10051 A43 2.09543 -0.00001 0.00000 -0.00003 -0.00003 2.09540 A44 2.09778 -0.00001 0.00000 -0.00008 -0.00008 2.09769 A45 2.08998 0.00002 0.00000 0.00012 0.00012 2.09009 A46 2.11728 0.00003 0.00000 0.00014 0.00014 2.11742 A47 2.07718 -0.00001 0.00000 -0.00008 -0.00008 2.07710 A48 2.08872 -0.00001 0.00000 -0.00006 -0.00006 2.08867 D1 -0.00019 0.00000 0.00000 -0.00026 -0.00026 -0.00045 D2 3.14115 0.00001 0.00000 0.00101 0.00101 -3.14103 D3 -3.14146 -0.00000 0.00000 -0.00091 -0.00091 3.14081 D4 -0.00012 0.00000 0.00000 0.00035 0.00035 0.00023 D5 0.00094 -0.00002 0.00000 -0.00162 -0.00162 -0.00068 D6 -3.14077 -0.00001 0.00000 -0.00047 -0.00047 -3.14124 D7 -3.14097 -0.00001 0.00000 -0.00097 -0.00097 3.14124 D8 0.00050 -0.00000 0.00000 0.00018 0.00018 0.00068 D9 -0.00014 0.00000 0.00000 0.00052 0.00052 0.00039 D10 3.14139 0.00001 0.00000 0.00176 0.00176 -3.14004 D11 -3.14148 -0.00001 0.00000 -0.00074 -0.00074 3.14097 D12 0.00005 0.00000 0.00000 0.00050 0.00050 0.00055 D13 -0.00027 0.00001 0.00000 0.00108 0.00108 0.00081 D14 -3.14150 0.00001 0.00000 0.00282 0.00282 -3.13868 D15 3.14139 -0.00000 0.00000 -0.00015 -0.00015 3.14123 D16 0.00016 0.00001 0.00000 0.00159 0.00159 0.00175 D17 0.00098 -0.00002 0.00000 -0.00286 -0.00286 -0.00188 D18 3.14078 0.00002 0.00000 0.00010 0.00010 3.14087 D19 -3.14098 -0.00003 0.00000 -0.00461 -0.00461 3.13759 D20 -0.00118 0.00001 0.00000 -0.00166 -0.00166 -0.00284 D21 -0.00132 0.00003 0.00000 0.00313 0.00313 0.00182 D22 3.14039 0.00002 0.00000 0.00199 0.00199 -3.14080 D23 -3.14120 -0.00001 0.00000 0.00033 0.00033 -3.14088 D24 0.00050 -0.00002 0.00000 -0.00081 -0.00081 -0.00031 D25 -0.00756 -0.00005 0.00000 -0.02383 -0.02383 -0.03139 D26 3.13731 -0.00000 0.00000 -0.01949 -0.01949 3.11783 D27 3.13223 -0.00001 0.00000 -0.02086 -0.02086 3.11137 D28 -0.00609 0.00004 0.00000 -0.01651 -0.01651 -0.02260 D29 3.12723 0.00004 0.00000 0.00217 0.00217 3.12940 D30 0.00797 0.00000 0.00000 -0.00070 -0.00070 0.00727 D31 -0.01773 -0.00001 0.00000 -0.00229 -0.00229 -0.02002 D32 -3.13698 -0.00005 0.00000 -0.00516 -0.00516 3.14104 D33 1.70831 -0.00004 0.00000 0.00028 0.00028 1.70859 D34 -1.45331 -0.00003 0.00000 0.00099 0.00099 -1.45232 D35 -1.45489 -0.00000 0.00000 0.00304 0.00304 -1.45185 D36 1.66667 0.00001 0.00000 0.00376 0.00376 1.67043 D37 3.12824 0.00001 0.00000 0.00035 0.00035 3.12858 D38 -0.02020 0.00001 0.00000 0.00016 0.00016 -0.02004 D39 0.00734 -0.00000 0.00000 -0.00040 -0.00040 0.00694 D40 -3.14110 0.00000 0.00000 -0.00058 -0.00058 3.14150 D41 -0.02631 -0.00001 0.00000 -0.00529 -0.00529 -0.03160 D42 3.11522 0.00000 0.00000 -0.00460 -0.00460 3.11062 D43 3.12196 -0.00001 0.00000 -0.00511 -0.00511 3.11685 D44 -0.01970 -0.00000 0.00000 -0.00442 -0.00442 -0.02412 D45 3.14065 0.00000 0.00000 -0.00020 -0.00020 3.14045 D46 -0.00290 0.00000 0.00000 -0.00035 -0.00035 -0.00325 D47 -0.00088 -0.00001 0.00000 -0.00088 -0.00088 -0.00176 D48 3.13876 -0.00001 0.00000 -0.00103 -0.00103 3.13772 D49 -3.14082 0.00000 0.00000 0.00029 0.00029 -3.14052 D50 0.00013 -0.00000 0.00000 -0.00011 -0.00011 0.00001 D51 0.00071 0.00001 0.00000 0.00095 0.00095 0.00166 D52 -3.14153 0.00001 0.00000 0.00054 0.00054 -3.14099 D53 0.00037 0.00001 0.00000 0.00043 0.00043 0.00080 D54 3.14107 0.00000 0.00000 0.00017 0.00017 3.14124 D55 -3.13928 0.00000 0.00000 0.00058 0.00058 -3.13869 D56 0.00142 0.00000 0.00000 0.00032 0.00032 0.00174 D57 0.00033 -0.00000 0.00000 -0.00001 -0.00001 0.00031 D58 3.14115 -0.00000 0.00000 -0.00015 -0.00015 3.14100 D59 -3.14037 -0.00000 0.00000 0.00025 0.00025 -3.14012 D60 0.00046 0.00000 0.00000 0.00011 0.00011 0.00057 D61 -0.00049 0.00000 0.00000 0.00007 0.00007 -0.00042 D62 3.14103 0.00000 0.00000 -0.00009 -0.00009 3.14094 D63 -3.14132 0.00000 0.00000 0.00021 0.00021 -3.14111 D64 0.00020 0.00000 0.00000 0.00005 0.00005 0.00026 D65 -0.00003 -0.00001 0.00000 -0.00056 -0.00056 -0.00059 D66 -3.14097 -0.00000 0.00000 -0.00014 -0.00014 -3.14112 D67 -3.14156 -0.00001 0.00000 -0.00040 -0.00040 3.14123 D68 0.00069 -0.00000 0.00000 0.00001 0.00001 0.00070 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.070251 0.001800 NO RMS Displacement 0.014686 0.001200 NO Predicted change in Energy=-1.441121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037905 -0.064271 0.039772 2 6 0 -0.020204 -0.033980 1.434202 3 6 0 1.206377 0.006349 2.104565 4 6 0 2.400553 0.016748 1.390268 5 6 0 2.401856 -0.011967 -0.017111 6 6 0 1.159568 -0.053715 -0.674166 7 1 0 1.138423 -0.077155 -1.761451 8 6 0 3.629411 -0.001962 -0.828098 9 6 0 4.897992 0.067775 -0.393444 10 6 0 6.082206 0.057137 -1.288167 11 6 0 6.734027 1.162920 -1.682551 12 6 0 7.919211 1.244661 -2.550804 13 6 0 8.575527 0.116147 -3.077410 14 6 0 9.692793 0.255550 -3.895164 15 6 0 10.187007 1.525329 -4.209544 16 6 0 9.550024 2.654779 -3.695466 17 6 0 8.430695 2.513135 -2.876442 18 1 0 7.938574 3.398180 -2.479340 19 1 0 9.923749 3.647805 -3.931148 20 1 0 11.060005 1.630189 -4.847981 21 1 0 10.182844 -0.630904 -4.289624 22 1 0 8.210790 -0.880069 -2.844294 23 1 0 6.355439 2.124884 -1.336227 24 1 0 6.432143 -0.923780 -1.615100 25 1 0 5.101987 0.118817 0.677715 26 1 0 3.464796 -0.051061 -1.904748 27 1 0 3.341560 0.045503 1.932094 28 1 0 1.230987 0.028714 3.191043 29 1 0 -0.950593 -0.042568 1.995473 30 1 0 -0.983975 -0.096475 -0.494300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394871 0.000000 3 C 2.411762 1.398397 0.000000 4 C 2.788634 2.421686 1.391540 0.000000 5 C 2.440985 2.823680 2.435367 1.407673 0.000000 6 C 1.394188 2.416085 2.779774 2.409750 1.405967 7 H 2.151352 3.399482 3.867515 3.396340 2.154817 8 C 3.769123 4.294032 3.804165 2.536058 1.471289 9 C 4.956631 5.247789 4.457784 3.069436 2.525605 10 C 6.263699 6.682739 5.940279 4.553045 3.894270 11 C 7.094466 7.534344 6.799618 5.434604 4.787667 12 C 8.469952 8.974937 8.262446 6.891691 6.199994 13 C 9.161909 9.708952 9.009399 7.622357 6.891738 14 C 10.501071 11.082792 10.396062 9.009417 8.262483 15 C 11.186257 11.767347 11.082733 9.708892 8.974873 16 C 10.643008 11.186250 10.500999 9.161814 8.469837 17 C 9.320114 9.822787 9.126071 7.797396 7.134341 18 H 9.053105 9.509872 8.822651 7.554974 6.953195 19 H 11.348228 11.883801 11.210825 9.904571 9.235393 20 H 12.244384 12.845478 12.168350 10.793751 10.049753 21 H 11.114335 11.714123 11.039415 9.656329 8.898383 22 H 8.776351 9.315077 8.621992 7.245320 6.518457 23 H 6.896421 7.279065 6.545233 5.245868 4.683697 24 H 6.733415 7.191854 6.481487 5.115716 4.430371 25 H 5.182566 5.180006 4.150220 2.795693 2.791164 26 H 4.006277 4.826397 4.601994 3.463286 2.166690 27 H 3.874754 3.399363 2.142495 1.086231 2.164659 28 H 3.398418 2.157753 1.086987 2.147282 3.415384 29 H 2.158295 1.086611 2.160282 3.405873 3.910287 30 H 1.086884 2.156822 3.400340 3.875492 3.420336 6 7 8 9 10 6 C 0.000000 7 H 1.087743 0.000000 8 C 2.475176 2.661170 0.000000 9 C 3.750917 4.003349 1.342790 0.000000 10 C 4.962021 4.968202 2.496270 1.484253 0.000000 11 C 5.794103 5.731910 3.424278 2.496430 1.342820 12 C 7.134446 6.953371 4.787919 3.894487 2.525679 13 C 7.797492 7.555106 5.434833 4.553051 3.069449 14 C 9.126138 8.822736 6.799839 5.940322 4.457818 15 C 9.822776 9.509889 7.534511 6.682871 5.247801 16 C 9.320083 9.053116 7.094627 6.263972 4.956672 17 C 8.019229 7.818570 5.794287 4.962364 3.750993 18 H 7.818513 7.670422 5.732055 4.968672 4.003444 19 H 10.055847 9.785953 7.910020 7.112679 5.885210 20 H 10.875428 10.529933 8.604482 7.762374 6.318643 21 H 9.737771 9.407436 7.438092 6.602880 5.128096 22 H 7.423749 7.199695 5.081846 4.228440 2.798349 23 H 5.672891 5.678648 3.494695 2.691596 2.086275 24 H 5.426087 5.362991 3.053593 2.197554 1.091576 25 H 4.171333 4.658087 2.109630 1.091605 2.197572 26 H 2.613124 2.330929 1.090268 2.086195 2.691229 27 H 3.400519 4.302457 2.775567 2.798411 4.228636 28 H 3.866748 4.954490 4.680478 5.128061 6.602913 29 H 3.402922 4.298798 5.380580 6.318627 7.762249 30 H 2.151501 2.471966 4.626411 5.885124 7.112295 11 12 13 14 15 11 C 0.000000 12 C 1.471464 0.000000 13 C 2.536235 1.407696 0.000000 14 C 3.804376 2.435413 1.391560 0.000000 15 C 4.294195 2.823666 2.421650 1.398364 0.000000 16 C 3.769259 2.440950 2.788600 2.411755 1.394876 17 C 2.475306 1.405945 2.409754 2.779816 2.416103 18 H 2.661239 2.154791 3.396342 3.867553 3.399504 19 H 4.626572 3.420325 3.875459 3.400299 2.156783 20 H 5.380742 3.910274 3.405860 2.160269 1.086611 21 H 4.680702 3.415446 2.147328 1.086991 2.157724 22 H 2.775659 2.164632 1.086196 2.142496 3.399305 23 H 1.090249 2.166881 3.463456 4.602228 4.826627 24 H 2.109503 2.790887 2.795334 4.149861 5.179602 25 H 3.053614 4.430306 5.115314 6.481159 7.191731 26 H 3.494422 4.683812 5.246204 6.545510 7.279094 27 H 5.081645 6.518378 7.245311 8.622020 9.315028 28 H 7.437862 8.898297 9.656263 11.039382 11.714045 29 H 8.604327 10.049827 10.793808 12.168408 12.845493 30 H 7.909839 9.235506 9.904632 11.210850 11.883775 16 17 18 19 20 16 C 0.000000 17 C 1.394188 0.000000 18 H 2.151367 1.087740 0.000000 19 H 1.086884 2.151532 2.472040 0.000000 20 H 2.158267 3.402915 4.298789 2.490469 0.000000 21 H 3.398411 3.866793 4.954533 4.301510 2.488718 22 H 3.874685 3.400474 4.302407 4.961564 4.293504 23 H 4.006517 2.613368 2.331160 4.667520 5.891527 24 H 5.182199 4.171041 4.657852 6.201192 6.196079 25 H 6.733561 5.426333 5.363528 7.546175 8.265322 26 H 6.896248 5.672692 5.678213 7.714012 8.317236 27 H 8.776263 7.423647 7.199565 9.522573 10.394953 28 H 11.114253 9.737686 9.407352 11.806250 12.798447 29 H 12.244404 10.875466 10.529957 12.922655 13.924276 30 H 11.348215 10.055877 9.785953 12.033702 12.922591 21 22 23 24 25 21 H 0.000000 22 H 2.457652 0.000000 23 H 5.564706 3.840096 0.000000 24 H 4.615908 2.162502 3.062353 0.000000 25 H 7.145043 4.802809 3.106671 2.848390 0.000000 26 H 7.152343 4.908611 3.662481 3.106555 3.062412 27 H 9.272026 6.883312 4.908076 4.803520 2.162856 28 H 11.684658 9.271939 7.151931 7.145508 4.616231 29 H 12.798516 10.394985 8.317222 8.265445 6.196472 30 H 11.806267 9.522615 7.714290 7.545822 6.201524 26 27 28 29 30 26 H 0.000000 27 H 3.840036 0.000000 28 H 5.564473 2.457591 0.000000 29 H 5.891304 4.293525 2.488727 0.000000 30 H 4.667225 4.961633 4.301567 2.490580 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.263322 -0.784372 -0.995210 2 6 0 -5.880407 0.196080 -0.218304 3 6 0 -5.106342 0.971582 0.650565 4 6 0 -3.732477 0.770118 0.741613 5 6 0 -3.092584 -0.213652 -0.035739 6 6 0 -3.886708 -0.984707 -0.902680 7 1 0 -3.411948 -1.750803 -1.511683 8 6 0 -1.645358 -0.473788 0.014823 9 6 0 -0.722211 0.170363 0.746910 10 6 0 0.722119 -0.171567 0.746310 11 6 0 1.645197 0.473802 0.015151 12 6 0 3.092648 0.213922 -0.035384 13 6 0 3.732548 -0.770574 0.741084 14 6 0 5.106411 -0.972072 0.649758 15 6 0 5.880410 -0.195884 -0.218505 16 6 0 5.263312 0.785219 -0.994589 17 6 0 3.886714 0.985555 -0.901827 18 1 0 3.411922 1.752078 -1.510262 19 1 0 5.852778 1.396203 -1.673224 20 1 0 6.953030 -0.355767 -0.286687 21 1 0 5.577963 -1.738242 1.259815 22 1 0 3.151631 -1.383402 1.424310 23 1 0 1.305003 1.285255 -0.628630 24 1 0 1.025412 -0.989537 1.402417 25 1 0 -1.025178 0.987431 1.404339 26 1 0 -1.305092 -1.284019 -0.630491 27 1 0 -3.151556 1.382428 1.425356 28 1 0 -5.577867 1.737198 1.261333 29 1 0 -6.953044 0.355968 -0.286197 30 1 0 -5.852756 -1.394937 -1.674250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3798994 0.1441298 0.1439236 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8380614294 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000373 0.000014 -0.000065 Ang= -0.04 deg. 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. 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) = -618.101422686 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000021659 -0.000007898 -0.000024427 2 6 0.000038721 -0.000000478 0.000026463 3 6 -0.000031652 -0.000000186 0.000005276 4 6 0.000014732 0.000019769 0.000022834 5 6 -0.000098116 -0.000095918 0.000049946 6 6 0.000007742 0.000033417 -0.000002140 7 1 0.000000826 0.000000484 -0.000001881 8 6 0.000016784 0.000065470 -0.000105945 9 6 0.000073898 0.000029783 0.000030778 10 6 0.000000151 -0.000049068 0.000010531 11 6 -0.000003069 0.000023618 0.000007443 12 6 0.000033901 -0.000001247 0.000003406 13 6 -0.000006825 0.000004583 -0.000009698 14 6 0.000004694 -0.000000783 0.000001574 15 6 -0.000006706 -0.000017752 -0.000000150 16 6 -0.000015304 0.000007054 0.000020146 17 6 -0.000014324 0.000004350 -0.000011107 18 1 0.000000127 0.000004536 0.000000883 19 1 -0.000003886 0.000001246 0.000004459 20 1 -0.000003181 -0.000004106 0.000000348 21 1 -0.000000090 -0.000003416 0.000002440 22 1 0.000002697 -0.000003883 -0.000000954 23 1 0.000004449 0.000017963 -0.000001709 24 1 -0.000005013 -0.000004319 -0.000005300 25 1 -0.000009715 -0.000005736 -0.000015724 26 1 -0.000006924 -0.000022766 -0.000001756 27 1 -0.000018179 0.000001436 -0.000010309 28 1 -0.000001534 -0.000000730 0.000004612 29 1 0.000003546 0.000003600 -0.000001440 30 1 0.000000589 0.000000977 0.000001402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105945 RMS 0.000025593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090910 RMS 0.000014344 Search for a saddle point. Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00710 0.00020 0.01256 0.01756 0.01788 Eigenvalues --- 0.01992 0.01998 0.02023 0.02065 0.02067 Eigenvalues --- 0.02084 0.02096 0.02120 0.02126 0.02126 Eigenvalues --- 0.02135 0.02135 0.02142 0.02147 0.02152 Eigenvalues --- 0.02165 0.02165 0.02168 0.02170 0.02208 Eigenvalues --- 0.02695 0.02738 0.14819 0.15964 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16018 0.21745 0.21764 0.21995 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22003 0.23384 Eigenvalues --- 0.23461 0.24849 0.25000 0.34450 0.34735 Eigenvalues --- 0.34745 0.34860 0.35076 0.35076 0.35163 Eigenvalues --- 0.35164 0.35175 0.35176 0.35216 0.35216 Eigenvalues --- 0.35265 0.35270 0.35415 0.36699 0.38499 Eigenvalues --- 0.41093 0.41104 0.41638 0.41639 0.44842 Eigenvalues --- 0.44845 0.45242 0.45286 0.46333 0.46344 Eigenvalues --- 0.46957 0.47003 0.53712 0.54142 Eigenvectors required to have negative eigenvalues: D36 D34 D35 D33 D42 1 0.50295 0.49897 0.49438 0.49041 -0.05741 D41 D44 D43 D40 R15 1 -0.05445 -0.05219 -0.04924 -0.01562 0.01281 RFO step: Lambda0=9.387480944D-09 Lambda=-6.79279793D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01806560 RMS(Int)= 0.00009036 Iteration 2 RMS(Cart)= 0.00015058 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 0.00002 0.00000 0.00008 0.00008 2.63600 R2 2.63463 -0.00002 0.00000 -0.00009 -0.00009 2.63455 R3 2.05391 -0.00000 0.00000 -0.00001 -0.00001 2.05391 R4 2.64259 -0.00004 0.00000 -0.00013 -0.00013 2.64246 R5 2.05340 -0.00000 0.00000 -0.00002 -0.00002 2.05338 R6 2.62963 -0.00000 0.00000 -0.00001 -0.00001 2.62962 R7 2.05411 0.00000 0.00000 0.00002 0.00002 2.05413 R8 2.66012 0.00002 0.00000 0.00012 0.00012 2.66024 R9 2.05268 -0.00002 0.00000 -0.00011 -0.00011 2.05257 R10 2.65689 -0.00003 0.00000 -0.00011 -0.00011 2.65678 R11 2.78033 0.00009 0.00000 0.00043 0.00043 2.78076 R12 2.05554 0.00000 0.00000 0.00001 0.00001 2.05555 R13 2.53750 0.00006 0.00000 0.00021 0.00021 2.53772 R14 2.06031 0.00000 0.00000 0.00002 0.00002 2.06032 R15 2.80483 -0.00002 0.00000 -0.00016 -0.00016 2.80467 R16 2.06283 -0.00002 0.00000 -0.00008 -0.00008 2.06275 R17 2.53756 0.00002 0.00000 0.00005 0.00005 2.53761 R18 2.06278 0.00000 0.00000 0.00004 0.00004 2.06282 R19 2.78066 -0.00001 0.00000 -0.00008 -0.00008 2.78059 R20 2.06027 0.00001 0.00000 0.00007 0.00007 2.06035 R21 2.66016 -0.00000 0.00000 -0.00002 -0.00002 2.66014 R22 2.65685 -0.00002 0.00000 -0.00006 -0.00006 2.65680 R23 2.62967 -0.00002 0.00000 -0.00006 -0.00006 2.62961 R24 2.05261 0.00000 0.00000 0.00002 0.00002 2.05263 R25 2.64252 -0.00001 0.00000 -0.00003 -0.00003 2.64250 R26 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R27 2.63593 0.00002 0.00000 0.00008 0.00008 2.63602 R28 2.05340 -0.00000 0.00000 -0.00002 -0.00002 2.05338 R29 2.63463 -0.00002 0.00000 -0.00009 -0.00009 2.63454 R30 2.05391 -0.00000 0.00000 -0.00001 -0.00001 2.05391 R31 2.05553 0.00000 0.00000 0.00002 0.00002 2.05555 A1 2.09538 0.00001 0.00000 0.00005 0.00005 2.09543 A2 2.09776 -0.00001 0.00000 -0.00003 -0.00003 2.09773 A3 2.09004 -0.00000 0.00000 -0.00002 -0.00002 2.09002 A4 2.08402 0.00001 0.00000 0.00009 0.00009 2.08411 A5 2.10056 -0.00001 0.00000 -0.00003 -0.00003 2.10053 A6 2.09860 -0.00001 0.00000 -0.00006 -0.00006 2.09854 A7 2.10235 -0.00002 0.00000 -0.00013 -0.00013 2.10221 A8 2.09394 0.00001 0.00000 0.00006 0.00006 2.09400 A9 2.08690 0.00001 0.00000 0.00008 0.00008 2.08697 A10 2.11046 0.00000 0.00000 0.00004 0.00004 2.11050 A11 2.08012 -0.00000 0.00000 -0.00008 -0.00008 2.08004 A12 2.09260 -0.00000 0.00000 0.00004 0.00004 2.09264 A13 2.05672 0.00001 0.00000 0.00006 0.00006 2.05678 A14 2.15523 -0.00000 0.00000 0.00012 0.00012 2.15535 A15 2.07124 -0.00001 0.00000 -0.00018 -0.00018 2.07106 A16 2.11744 -0.00002 0.00000 -0.00010 -0.00010 2.11734 A17 2.08864 0.00001 0.00000 0.00007 0.00007 2.08871 A18 2.07711 0.00001 0.00000 0.00003 0.00003 2.07714 A19 2.22706 -0.00005 0.00000 -0.00021 -0.00021 2.22685 A20 2.00209 0.00002 0.00000 0.00001 0.00001 2.00210 A21 2.05401 0.00003 0.00000 0.00020 0.00020 2.05422 A22 2.16308 0.00002 0.00000 0.00015 0.00015 2.16323 A23 2.09048 -0.00002 0.00000 -0.00010 -0.00010 2.09038 A24 2.02946 -0.00000 0.00000 -0.00005 -0.00005 2.02942 A25 2.16329 -0.00002 0.00000 -0.00013 -0.00013 2.16315 A26 2.02947 0.00001 0.00000 0.00007 0.00007 2.02954 A27 2.09027 0.00001 0.00000 0.00007 0.00007 2.09034 A28 2.22688 -0.00002 0.00000 -0.00019 -0.00019 2.22669 A29 2.05413 0.00002 0.00000 0.00025 0.00025 2.05437 A30 2.00216 -0.00000 0.00000 -0.00006 -0.00006 2.00210 A31 2.15523 -0.00001 0.00000 -0.00002 -0.00002 2.15521 A32 2.07123 -0.00001 0.00000 -0.00013 -0.00013 2.07110 A33 2.05672 0.00002 0.00000 0.00015 0.00015 2.05687 A34 2.11047 -0.00000 0.00000 -0.00003 -0.00003 2.11044 A35 2.09257 0.00001 0.00000 0.00005 0.00005 2.09263 A36 2.08014 -0.00000 0.00000 -0.00002 -0.00002 2.08011 A37 2.10231 -0.00001 0.00000 -0.00008 -0.00008 2.10223 A38 2.08694 0.00000 0.00000 -0.00000 -0.00000 2.08694 A39 2.09394 0.00001 0.00000 0.00008 0.00008 2.09402 A40 2.08404 0.00001 0.00000 0.00008 0.00008 2.08412 A41 2.09863 -0.00001 0.00000 -0.00009 -0.00009 2.09854 A42 2.10051 0.00000 0.00000 0.00001 0.00001 2.10052 A43 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A44 2.09769 0.00001 0.00000 0.00007 0.00007 2.09776 A45 2.09009 -0.00001 0.00000 -0.00007 -0.00007 2.09002 A46 2.11742 -0.00001 0.00000 -0.00012 -0.00012 2.11730 A47 2.07710 0.00001 0.00000 0.00008 0.00008 2.07718 A48 2.08867 0.00000 0.00000 0.00004 0.00004 2.08870 D1 -0.00045 0.00000 0.00000 -0.00039 -0.00039 -0.00084 D2 -3.14103 -0.00000 0.00000 0.00012 0.00012 -3.14091 D3 3.14081 0.00000 0.00000 -0.00030 -0.00030 3.14051 D4 0.00023 0.00000 0.00000 0.00021 0.00021 0.00044 D5 -0.00068 0.00001 0.00000 -0.00017 -0.00017 -0.00085 D6 -3.14124 0.00000 0.00000 0.00041 0.00041 -3.14082 D7 3.14124 0.00000 0.00000 -0.00026 -0.00026 3.14098 D8 0.00068 -0.00000 0.00000 0.00032 0.00032 0.00101 D9 0.00039 -0.00000 0.00000 0.00028 0.00028 0.00067 D10 -3.14004 -0.00000 0.00000 0.00107 0.00107 -3.13897 D11 3.14097 0.00000 0.00000 -0.00023 -0.00023 3.14074 D12 0.00055 0.00000 0.00000 0.00056 0.00056 0.00111 D13 0.00081 -0.00000 0.00000 0.00039 0.00039 0.00120 D14 -3.13868 -0.00000 0.00000 0.00206 0.00206 -3.13661 D15 3.14123 -0.00000 0.00000 -0.00039 -0.00039 3.14084 D16 0.00175 -0.00000 0.00000 0.00128 0.00128 0.00303 D17 -0.00188 0.00001 0.00000 -0.00093 -0.00093 -0.00281 D18 3.14087 -0.00001 0.00000 -0.00217 -0.00217 3.13871 D19 3.13759 0.00001 0.00000 -0.00261 -0.00261 3.13498 D20 -0.00284 -0.00001 0.00000 -0.00385 -0.00385 -0.00669 D21 0.00182 -0.00001 0.00000 0.00082 0.00082 0.00264 D22 -3.14080 -0.00001 0.00000 0.00024 0.00024 -3.14056 D23 -3.14088 0.00001 0.00000 0.00200 0.00200 -3.13888 D24 -0.00031 0.00001 0.00000 0.00142 0.00142 0.00111 D25 -0.03139 0.00002 0.00000 -0.02292 -0.02292 -0.05431 D26 3.11783 -0.00001 0.00000 -0.02253 -0.02253 3.09530 D27 3.11137 -0.00000 0.00000 -0.02417 -0.02417 3.08720 D28 -0.02260 -0.00002 0.00000 -0.02378 -0.02378 -0.04637 D29 3.12940 -0.00002 0.00000 -0.00173 -0.00173 3.12767 D30 0.00727 -0.00001 0.00000 -0.00170 -0.00170 0.00557 D31 -0.02002 0.00000 0.00000 -0.00213 -0.00213 -0.02215 D32 3.14104 0.00001 0.00000 -0.00210 -0.00210 3.13894 D33 1.70859 0.00001 0.00000 -0.00163 -0.00163 1.70696 D34 -1.45232 0.00001 0.00000 -0.00113 -0.00113 -1.45345 D35 -1.45185 -0.00000 0.00000 -0.00166 -0.00166 -1.45351 D36 1.67043 -0.00000 0.00000 -0.00116 -0.00116 1.66927 D37 3.12858 0.00000 0.00000 0.00041 0.00041 3.12899 D38 -0.02004 -0.00000 0.00000 -0.00038 -0.00038 -0.02043 D39 0.00694 -0.00000 0.00000 -0.00010 -0.00010 0.00684 D40 3.14150 -0.00000 0.00000 -0.00090 -0.00090 3.14060 D41 -0.03160 -0.00000 0.00000 -0.00535 -0.00535 -0.03695 D42 3.11062 -0.00001 0.00000 -0.00573 -0.00573 3.10489 D43 3.11685 0.00000 0.00000 -0.00458 -0.00458 3.11227 D44 -0.02412 -0.00000 0.00000 -0.00495 -0.00495 -0.02907 D45 3.14045 -0.00000 0.00000 -0.00035 -0.00035 3.14010 D46 -0.00325 -0.00000 0.00000 -0.00089 -0.00089 -0.00414 D47 -0.00176 0.00000 0.00000 0.00002 0.00002 -0.00174 D48 3.13772 0.00000 0.00000 -0.00052 -0.00052 3.13720 D49 -3.14052 0.00000 0.00000 0.00030 0.00030 -3.14022 D50 0.00001 0.00000 0.00000 0.00037 0.00037 0.00038 D51 0.00166 -0.00000 0.00000 -0.00005 -0.00005 0.00161 D52 -3.14099 -0.00000 0.00000 0.00002 0.00002 -3.14098 D53 0.00080 -0.00000 0.00000 -0.00008 -0.00008 0.00072 D54 3.14124 -0.00000 0.00000 -0.00024 -0.00024 3.14100 D55 -3.13869 -0.00000 0.00000 0.00045 0.00045 -3.13824 D56 0.00174 0.00000 0.00000 0.00030 0.00030 0.00204 D57 0.00031 0.00000 0.00000 0.00018 0.00018 0.00049 D58 3.14100 0.00000 0.00000 -0.00000 -0.00000 3.14100 D59 -3.14012 0.00000 0.00000 0.00033 0.00033 -3.13978 D60 0.00057 0.00000 0.00000 0.00015 0.00015 0.00072 D61 -0.00042 -0.00000 0.00000 -0.00021 -0.00021 -0.00063 D62 3.14094 -0.00000 0.00000 -0.00015 -0.00015 3.14079 D63 -3.14111 -0.00000 0.00000 -0.00003 -0.00003 -3.14113 D64 0.00026 -0.00000 0.00000 0.00004 0.00004 0.00029 D65 -0.00059 0.00000 0.00000 0.00015 0.00015 -0.00044 D66 -3.14112 0.00000 0.00000 0.00008 0.00008 -3.14104 D67 3.14123 0.00000 0.00000 0.00009 0.00009 3.14132 D68 0.00070 -0.00000 0.00000 0.00002 0.00002 0.00072 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.083409 0.001800 NO RMS Displacement 0.018071 0.001200 NO Predicted change in Energy=-3.349435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037090 -0.042721 0.037961 2 6 0 -0.020548 -0.032385 1.432737 3 6 0 1.205562 -0.015074 2.104807 4 6 0 2.400506 -0.007376 1.391772 5 6 0 2.402984 -0.015341 -0.015939 6 6 0 1.161113 -0.034772 -0.674695 7 1 0 1.140900 -0.042185 -1.762231 8 6 0 3.631497 -0.004321 -0.825871 9 6 0 4.899387 0.072045 -0.389966 10 6 0 6.084869 0.059805 -1.282849 11 6 0 6.732572 1.165506 -1.684278 12 6 0 7.918356 1.245774 -2.551781 13 6 0 8.583431 0.116019 -3.064530 14 6 0 9.700573 0.254057 -3.882636 15 6 0 10.185756 1.523708 -4.211217 16 6 0 9.540033 2.654405 -3.710849 17 6 0 8.420837 2.514123 -2.891493 18 1 0 7.921814 3.400091 -2.505177 19 1 0 9.906779 3.647354 -3.957546 20 1 0 11.058700 1.627502 -4.849887 21 1 0 10.197643 -0.633328 -4.266080 22 1 0 8.225996 -0.880082 -2.819862 23 1 0 6.349357 2.128499 -1.345870 24 1 0 6.439112 -0.921974 -1.602549 25 1 0 5.101696 0.130122 0.681110 26 1 0 3.468140 -0.058352 -1.902486 27 1 0 3.341141 0.001365 1.934822 28 1 0 1.229226 -0.009384 3.191534 29 1 0 -0.951580 -0.039152 1.992948 30 1 0 -0.982893 -0.057212 -0.497350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394913 0.000000 3 C 2.411805 1.398330 0.000000 4 C 2.788536 2.421531 1.391535 0.000000 5 C 2.440823 2.823555 2.435443 1.407736 0.000000 6 C 1.394142 2.416113 2.779928 2.409800 1.405909 7 H 2.151360 3.399541 3.867674 3.396404 2.154788 8 C 3.769113 4.294128 3.804491 2.536393 1.471515 9 C 4.956319 5.247753 4.458231 3.070065 2.525779 10 C 6.263659 6.682741 5.940492 4.553310 3.894481 11 C 7.089023 7.533616 6.804320 5.441005 4.787806 12 C 8.464993 8.974201 8.266508 6.897004 6.200019 13 C 9.163189 9.709578 9.009561 7.622494 6.892684 14 C 10.501487 11.083115 10.396495 9.009922 8.263094 15 C 11.181045 11.766234 11.086202 9.713280 8.974439 16 C 10.632466 11.183918 10.507681 9.170314 8.468611 17 C 9.308903 9.820420 9.133457 7.806965 7.133131 18 H 9.036850 9.506323 8.833082 7.568479 6.951184 19 H 11.334075 11.880549 11.219477 9.915462 9.233555 20 H 12.239169 12.844311 12.171695 10.797937 10.049249 21 H 11.118603 11.715335 11.037570 9.653934 8.899568 22 H 8.783331 9.317117 8.618996 7.241257 6.520524 23 H 6.885920 7.277759 6.554441 5.258333 4.683869 24 H 6.738364 7.192464 6.477422 5.110067 4.430535 25 H 5.181760 5.179647 4.150645 2.796493 2.791072 26 H 4.006522 4.826524 4.602122 3.463319 2.166903 27 H 3.874593 3.399144 2.142396 1.086173 2.164691 28 H 3.398484 2.157738 1.087000 2.147335 3.415499 29 H 2.158305 1.086601 2.160175 3.405716 3.910152 30 H 1.086881 2.156839 3.400343 3.875391 3.420185 6 7 8 9 10 6 C 0.000000 7 H 1.087749 0.000000 8 C 2.475193 2.661067 0.000000 9 C 3.750623 4.002797 1.342903 0.000000 10 C 4.962073 4.968203 2.496392 1.484169 0.000000 11 C 5.788012 5.721136 3.423744 2.496291 1.342848 12 C 7.129066 6.943785 4.787344 3.894260 2.525547 13 C 7.799029 7.557267 5.435782 4.552737 3.069261 14 C 9.126701 8.823371 6.800312 5.939971 4.457571 15 C 9.817332 9.500472 7.533508 6.682438 5.247439 16 C 9.308931 9.034055 7.092441 6.263581 4.956339 17 C 8.007163 7.797912 5.791989 4.962056 3.750755 18 H 7.801027 7.640814 5.728604 4.968408 4.003244 19 H 10.041007 9.760775 7.907040 7.112274 5.884854 20 H 10.870033 10.520657 8.603423 7.761925 6.318262 21 H 9.742442 9.415057 7.439419 6.602524 5.127866 22 H 7.431612 7.212436 5.084523 4.228152 2.798253 23 H 5.661104 5.658026 3.493721 2.691685 2.086485 24 H 5.431879 5.373135 3.054180 2.197540 1.091598 25 H 4.170563 4.656985 2.109633 1.091561 2.197432 26 H 2.613504 2.331519 1.090277 2.086429 2.691687 27 H 3.400501 4.302460 2.775926 2.799601 4.229050 28 H 3.866913 4.954661 4.680863 5.128729 6.603193 29 H 3.402912 4.298820 5.380664 6.318580 7.762232 30 H 2.151445 2.471972 4.626372 5.884679 7.112239 11 12 13 14 15 11 C 0.000000 12 C 1.471424 0.000000 13 C 2.536178 1.407687 0.000000 14 C 3.804280 2.435359 1.391530 0.000000 15 C 4.293973 2.823486 2.421553 1.398349 0.000000 16 C 3.769038 2.440802 2.788587 2.411836 1.394920 17 C 2.475152 1.405916 2.409831 2.779925 2.416098 18 H 2.661116 2.154823 3.396431 3.867674 3.399532 19 H 4.626327 3.420173 3.875442 3.400381 2.156861 20 H 5.380511 3.910085 3.405736 2.160193 1.086603 21 H 4.680621 3.415405 2.147305 1.086996 2.157766 22 H 2.775662 2.164665 1.086205 2.142461 3.399225 23 H 1.090288 2.166837 3.463373 4.602104 4.826379 24 H 2.109591 2.790760 2.795161 4.149575 5.179174 25 H 3.053987 4.430557 5.113951 6.480185 7.191981 26 H 3.493130 4.682601 5.248519 6.546893 7.277328 27 H 5.094597 6.529094 7.244880 8.622589 9.324166 28 H 7.445854 8.905367 9.656004 11.039792 11.720517 29 H 8.603452 10.048948 10.794378 12.168682 12.844237 30 H 7.901407 9.227713 9.906310 11.211311 11.875639 16 17 18 19 20 16 C 0.000000 17 C 1.394138 0.000000 18 H 2.151354 1.087751 0.000000 19 H 1.086881 2.151442 2.471963 0.000000 20 H 2.158307 3.402900 4.298813 2.490582 0.000000 21 H 3.398517 3.866908 4.954658 4.301631 2.488695 22 H 3.874681 3.400548 4.302492 4.961556 4.293390 23 H 4.006259 2.613176 2.331000 4.667228 5.891268 24 H 5.181807 4.170777 4.657616 6.200765 6.195614 25 H 6.734993 5.428043 5.366394 7.548302 8.265589 26 H 6.891814 5.667889 5.670915 7.707891 8.315400 27 H 8.794230 7.443829 7.228243 9.545724 10.403717 28 H 11.126912 9.751440 9.426971 11.822902 12.804781 29 H 12.241833 10.872864 10.526093 12.919081 13.922965 30 H 11.331875 10.038616 9.761051 12.011732 12.914441 21 22 23 24 25 21 H 0.000000 22 H 2.457606 0.000000 23 H 5.564585 3.840050 0.000000 24 H 4.615655 2.162536 3.062568 0.000000 25 H 7.143263 4.799850 3.107863 2.847926 0.000000 26 H 7.155653 4.914672 3.659720 3.108452 3.062514 27 H 9.266371 6.873556 4.933255 4.791970 2.165163 28 H 11.680660 9.265516 7.167589 7.138555 4.617112 29 H 12.799751 10.397028 8.315654 8.266153 6.196105 30 H 11.812688 9.532828 7.698000 7.553504 6.200490 26 27 28 29 30 26 H 0.000000 27 H 3.839873 0.000000 28 H 5.564547 2.457565 0.000000 29 H 5.891409 4.293305 2.488655 0.000000 30 H 4.667559 4.961467 4.301583 2.490560 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.258043 -0.822024 -0.971944 2 6 0 -5.879797 0.183245 -0.231244 3 6 0 -5.110865 0.987969 0.615213 4 6 0 -3.737295 0.791041 0.719587 5 6 0 -3.092604 -0.217025 -0.021963 6 6 0 -3.881754 -1.017683 -0.866220 7 1 0 -3.403264 -1.802965 -1.447234 8 6 0 -1.644812 -0.472253 0.042172 9 6 0 -0.722113 0.213378 0.736381 10 6 0 0.722318 -0.127197 0.756040 11 6 0 1.644995 0.474455 -0.012023 12 6 0 3.092472 0.212436 -0.047333 13 6 0 3.733587 -0.720049 0.789940 14 6 0 5.107354 -0.926742 0.709960 15 6 0 5.879913 -0.207803 -0.207459 16 6 0 5.261552 0.721433 -1.044091 17 6 0 3.885065 0.927025 -0.962625 18 1 0 3.409248 1.652815 -1.618391 19 1 0 5.849926 1.287759 -1.761308 20 1 0 6.952479 -0.371540 -0.266617 21 1 0 5.579927 -1.651910 1.367506 22 1 0 3.153802 -1.287493 1.512227 23 1 0 1.304469 1.246062 -0.702960 24 1 0 1.025999 -0.905158 1.458992 25 1 0 -1.025751 1.066682 1.345627 26 1 0 -1.303903 -1.316878 -0.557073 27 1 0 -3.160657 1.425011 1.386928 28 1 0 -5.586232 1.772435 1.198486 29 1 0 -6.952252 0.339497 -0.309520 30 1 0 -5.843640 -1.455555 -1.633023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3782578 0.1440576 0.1440354 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8444712806 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999682 0.025200 0.000054 -0.000108 Ang= 2.89 deg. 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. 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) = -618.101422764 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000016395 0.000004978 0.000005615 2 6 -0.000009429 0.000004736 0.000006682 3 6 -0.000018442 -0.000003825 -0.000004266 4 6 0.000041431 -0.000013709 -0.000049770 5 6 0.000027565 0.000119390 0.000017468 6 6 -0.000006413 -0.000042280 -0.000009951 7 1 -0.000002238 -0.000003897 0.000004981 8 6 0.000046025 -0.000076801 0.000032036 9 6 -0.000085947 -0.000047398 -0.000001357 10 6 0.000013278 0.000038237 -0.000015190 11 6 -0.000020466 -0.000009855 -0.000006720 12 6 -0.000020107 -0.000004192 -0.000025978 13 6 -0.000001161 -0.000005348 0.000024539 14 6 0.000006753 0.000006405 -0.000006490 15 6 0.000005020 0.000013071 0.000004928 16 6 0.000011305 -0.000005309 -0.000025855 17 6 0.000011999 0.000000305 0.000011723 18 1 0.000004412 -0.000005994 0.000003134 19 1 0.000006643 -0.000001975 -0.000006065 20 1 0.000004068 0.000005424 -0.000000733 21 1 -0.000000304 0.000005241 -0.000003834 22 1 -0.000000978 0.000008068 0.000007608 23 1 -0.000002059 -0.000026078 0.000007844 24 1 0.000000769 0.000012402 0.000007429 25 1 -0.000025683 0.000008519 0.000028511 26 1 0.000004067 0.000032353 0.000006183 27 1 0.000037509 -0.000006469 -0.000007132 28 1 0.000001614 -0.000000170 -0.000006324 29 1 -0.000008215 -0.000004615 -0.000002749 30 1 -0.000004622 -0.000001215 0.000003734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119390 RMS 0.000024143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102952 RMS 0.000021814 Search for a saddle point. Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00709 0.00021 0.01256 0.01756 0.01792 Eigenvalues --- 0.01992 0.01999 0.02026 0.02066 0.02067 Eigenvalues --- 0.02084 0.02096 0.02119 0.02126 0.02126 Eigenvalues --- 0.02134 0.02135 0.02143 0.02147 0.02151 Eigenvalues --- 0.02165 0.02165 0.02168 0.02170 0.02221 Eigenvalues --- 0.02695 0.02735 0.14807 0.15962 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16019 0.21736 0.21757 0.21996 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22004 0.23382 Eigenvalues --- 0.23460 0.24846 0.25001 0.34428 0.34735 Eigenvalues --- 0.34745 0.34859 0.35076 0.35076 0.35163 Eigenvalues --- 0.35164 0.35175 0.35176 0.35216 0.35216 Eigenvalues --- 0.35266 0.35269 0.35403 0.36696 0.38482 Eigenvalues --- 0.41096 0.41105 0.41638 0.41639 0.44842 Eigenvalues --- 0.44845 0.45241 0.45286 0.46334 0.46344 Eigenvalues --- 0.46956 0.47003 0.53693 0.54141 Eigenvectors required to have negative eigenvalues: D36 D34 D35 D33 D42 1 -0.50337 -0.49871 -0.49499 -0.49033 0.05365 D41 D44 D43 D25 D26 1 0.05154 0.04877 0.04666 -0.02080 -0.01749 RFO step: Lambda0=2.872025742D-08 Lambda=-5.64384066D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00712544 RMS(Int)= 0.00001388 Iteration 2 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63600 -0.00000 0.00000 -0.00001 -0.00001 2.63599 R2 2.63455 0.00002 0.00000 0.00005 0.00005 2.63459 R3 2.05391 0.00000 0.00000 0.00001 0.00001 2.05391 R4 2.64246 0.00001 0.00000 0.00004 0.00004 2.64250 R5 2.05338 0.00001 0.00000 0.00001 0.00001 2.05339 R6 2.62962 0.00003 0.00000 0.00004 0.00004 2.62966 R7 2.05413 -0.00001 0.00000 -0.00001 -0.00001 2.05412 R8 2.66024 -0.00006 0.00000 -0.00011 -0.00011 2.66012 R9 2.05257 0.00003 0.00000 0.00007 0.00007 2.05264 R10 2.65678 0.00002 0.00000 0.00005 0.00005 2.65683 R11 2.78076 -0.00006 0.00000 -0.00016 -0.00016 2.78060 R12 2.05555 -0.00000 0.00000 -0.00001 -0.00001 2.05554 R13 2.53772 -0.00009 0.00000 -0.00014 -0.00014 2.53758 R14 2.06032 -0.00001 0.00000 -0.00002 -0.00002 2.06031 R15 2.80467 0.00003 0.00000 0.00009 0.00009 2.80476 R16 2.06275 0.00002 0.00000 0.00005 0.00005 2.06280 R17 2.53761 -0.00001 0.00000 -0.00002 -0.00002 2.53759 R18 2.06282 -0.00001 0.00000 -0.00004 -0.00004 2.06279 R19 2.78059 0.00003 0.00000 0.00007 0.00007 2.78066 R20 2.06035 -0.00002 0.00000 -0.00005 -0.00005 2.06030 R21 2.66014 -0.00001 0.00000 -0.00000 -0.00000 2.66014 R22 2.65680 0.00002 0.00000 0.00004 0.00004 2.65683 R23 2.62961 0.00003 0.00000 0.00004 0.00004 2.62965 R24 2.05263 -0.00001 0.00000 -0.00001 -0.00001 2.05262 R25 2.64250 0.00000 0.00000 0.00001 0.00001 2.64250 R26 2.05412 -0.00000 0.00000 -0.00001 -0.00001 2.05412 R27 2.63602 -0.00002 0.00000 -0.00004 -0.00004 2.63597 R28 2.05338 0.00000 0.00000 0.00001 0.00001 2.05339 R29 2.63454 0.00003 0.00000 0.00005 0.00005 2.63459 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05555 -0.00001 0.00000 -0.00001 -0.00001 2.05554 A1 2.09543 -0.00001 0.00000 -0.00002 -0.00002 2.09541 A2 2.09773 -0.00000 0.00000 -0.00002 -0.00002 2.09772 A3 2.09002 0.00001 0.00000 0.00003 0.00003 2.09005 A4 2.08411 -0.00001 0.00000 -0.00003 -0.00003 2.08408 A5 2.10053 -0.00000 0.00000 -0.00002 -0.00002 2.10052 A6 2.09854 0.00001 0.00000 0.00004 0.00004 2.09858 A7 2.10221 0.00001 0.00000 0.00005 0.00005 2.10226 A8 2.09400 -0.00000 0.00000 -0.00002 -0.00002 2.09398 A9 2.08697 -0.00001 0.00000 -0.00003 -0.00003 2.08694 A10 2.11050 -0.00001 0.00000 -0.00004 -0.00004 2.11045 A11 2.08004 0.00003 0.00000 0.00015 0.00015 2.08019 A12 2.09264 -0.00002 0.00000 -0.00010 -0.00010 2.09254 A13 2.05678 0.00002 0.00000 0.00005 0.00005 2.05682 A14 2.15535 -0.00010 0.00000 -0.00031 -0.00031 2.15504 A15 2.07106 0.00008 0.00000 0.00026 0.00026 2.07132 A16 2.11734 -0.00001 0.00000 -0.00001 -0.00001 2.11733 A17 2.08871 0.00000 0.00000 -0.00001 -0.00001 2.08870 A18 2.07714 0.00001 0.00000 0.00002 0.00002 2.07716 A19 2.22685 -0.00010 0.00000 -0.00029 -0.00029 2.22656 A20 2.00210 0.00006 0.00000 0.00018 0.00018 2.00228 A21 2.05422 0.00005 0.00000 0.00011 0.00011 2.05432 A22 2.16323 0.00002 0.00000 0.00004 0.00004 2.16327 A23 2.09038 -0.00004 0.00000 -0.00015 -0.00015 2.09023 A24 2.02942 0.00002 0.00000 0.00012 0.00012 2.02954 A25 2.16315 0.00001 0.00000 0.00005 0.00005 2.16321 A26 2.02954 -0.00000 0.00000 -0.00002 -0.00002 2.02952 A27 2.09034 -0.00001 0.00000 -0.00004 -0.00004 2.09031 A28 2.22669 0.00001 0.00000 0.00008 0.00008 2.22676 A29 2.05437 -0.00003 0.00000 -0.00013 -0.00013 2.05424 A30 2.00210 0.00001 0.00000 0.00006 0.00006 2.00216 A31 2.15521 -0.00000 0.00000 -0.00002 -0.00002 2.15520 A32 2.07110 0.00002 0.00000 0.00009 0.00009 2.07119 A33 2.05687 -0.00002 0.00000 -0.00007 -0.00007 2.05680 A34 2.11044 0.00000 0.00000 0.00001 0.00001 2.11046 A35 2.09263 -0.00001 0.00000 -0.00004 -0.00004 2.09258 A36 2.08011 0.00001 0.00000 0.00003 0.00003 2.08014 A37 2.10223 0.00001 0.00000 0.00004 0.00004 2.10227 A38 2.08694 -0.00000 0.00000 0.00001 0.00001 2.08694 A39 2.09402 -0.00001 0.00000 -0.00005 -0.00005 2.09397 A40 2.08412 -0.00001 0.00000 -0.00004 -0.00004 2.08408 A41 2.09854 0.00001 0.00000 0.00005 0.00005 2.09859 A42 2.10052 -0.00000 0.00000 -0.00001 -0.00001 2.10051 A43 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A44 2.09776 -0.00001 0.00000 -0.00005 -0.00005 2.09771 A45 2.09002 0.00001 0.00000 0.00005 0.00005 2.09007 A46 2.11730 0.00001 0.00000 0.00005 0.00005 2.11736 A47 2.07718 -0.00001 0.00000 -0.00004 -0.00004 2.07714 A48 2.08870 -0.00000 0.00000 -0.00002 -0.00002 2.08869 D1 -0.00084 -0.00000 0.00000 0.00010 0.00010 -0.00074 D2 -3.14091 0.00000 0.00000 0.00001 0.00001 -3.14091 D3 3.14051 -0.00001 0.00000 0.00001 0.00001 3.14053 D4 0.00044 0.00000 0.00000 -0.00008 -0.00008 0.00036 D5 -0.00085 -0.00001 0.00000 -0.00003 -0.00003 -0.00088 D6 -3.14082 -0.00001 0.00000 -0.00025 -0.00025 -3.14107 D7 3.14098 -0.00000 0.00000 0.00005 0.00005 3.14103 D8 0.00101 -0.00000 0.00000 -0.00016 -0.00016 0.00084 D9 0.00067 0.00000 0.00000 -0.00002 -0.00002 0.00064 D10 -3.13897 0.00001 0.00000 -0.00030 -0.00030 -3.13927 D11 3.14074 -0.00000 0.00000 0.00007 0.00007 3.14081 D12 0.00111 -0.00000 0.00000 -0.00021 -0.00021 0.00089 D13 0.00120 0.00000 0.00000 -0.00012 -0.00012 0.00108 D14 -3.13661 0.00001 0.00000 -0.00069 -0.00069 -3.13730 D15 3.14084 0.00000 0.00000 0.00016 0.00016 3.14100 D16 0.00303 0.00000 0.00000 -0.00041 -0.00041 0.00262 D17 -0.00281 -0.00001 0.00000 0.00019 0.00019 -0.00262 D18 3.13871 0.00001 0.00000 0.00105 0.00105 3.13976 D19 3.13498 -0.00001 0.00000 0.00076 0.00076 3.13574 D20 -0.00669 0.00001 0.00000 0.00163 0.00163 -0.00507 D21 0.00264 0.00001 0.00000 -0.00011 -0.00011 0.00252 D22 -3.14056 0.00001 0.00000 0.00010 0.00010 -3.14046 D23 -3.13888 -0.00001 0.00000 -0.00094 -0.00094 -3.13982 D24 0.00111 -0.00001 0.00000 -0.00072 -0.00072 0.00039 D25 -0.05431 -0.00002 0.00000 0.00863 0.00863 -0.04568 D26 3.09530 0.00001 0.00000 0.00885 0.00885 3.10415 D27 3.08720 0.00001 0.00000 0.00950 0.00950 3.09671 D28 -0.04637 0.00003 0.00000 0.00972 0.00972 -0.03665 D29 3.12767 0.00003 0.00000 0.00104 0.00104 3.12871 D30 0.00557 0.00001 0.00000 0.00071 0.00071 0.00628 D31 -0.02215 0.00000 0.00000 0.00082 0.00082 -0.02133 D32 3.13894 -0.00002 0.00000 0.00049 0.00049 3.13942 D33 1.70696 -0.00002 0.00000 0.00087 0.00087 1.70783 D34 -1.45345 -0.00002 0.00000 0.00063 0.00063 -1.45282 D35 -1.45351 0.00000 0.00000 0.00119 0.00119 -1.45232 D36 1.66927 -0.00000 0.00000 0.00095 0.00095 1.67022 D37 3.12899 -0.00001 0.00000 -0.00041 -0.00041 3.12858 D38 -0.02043 -0.00000 0.00000 0.00007 0.00007 -0.02036 D39 0.00684 -0.00001 0.00000 -0.00016 -0.00016 0.00667 D40 3.14060 -0.00000 0.00000 0.00031 0.00031 3.14091 D41 -0.03695 -0.00001 0.00000 0.00165 0.00165 -0.03530 D42 3.10489 0.00000 0.00000 0.00200 0.00200 3.10690 D43 3.11227 -0.00001 0.00000 0.00119 0.00119 3.11346 D44 -0.02907 -0.00000 0.00000 0.00154 0.00154 -0.02753 D45 3.14010 0.00000 0.00000 0.00020 0.00020 3.14030 D46 -0.00414 0.00000 0.00000 0.00037 0.00037 -0.00377 D47 -0.00174 -0.00001 0.00000 -0.00015 -0.00015 -0.00189 D48 3.13720 -0.00001 0.00000 0.00002 0.00002 3.13722 D49 -3.14022 -0.00000 0.00000 -0.00013 -0.00013 -3.14035 D50 0.00038 -0.00000 0.00000 -0.00016 -0.00016 0.00022 D51 0.00161 0.00001 0.00000 0.00021 0.00021 0.00181 D52 -3.14098 0.00001 0.00000 0.00017 0.00017 -3.14080 D53 0.00072 0.00000 0.00000 0.00008 0.00008 0.00080 D54 3.14100 0.00000 0.00000 0.00014 0.00014 3.14114 D55 -3.13824 0.00000 0.00000 -0.00009 -0.00009 -3.13833 D56 0.00204 0.00000 0.00000 -0.00003 -0.00003 0.00201 D57 0.00049 -0.00000 0.00000 -0.00005 -0.00005 0.00044 D58 3.14100 -0.00000 0.00000 -0.00001 -0.00001 3.14099 D59 -3.13978 -0.00000 0.00000 -0.00011 -0.00011 -3.13989 D60 0.00072 -0.00000 0.00000 -0.00007 -0.00007 0.00065 D61 -0.00063 0.00000 0.00000 0.00010 0.00010 -0.00053 D62 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D63 -3.14113 0.00000 0.00000 0.00006 0.00006 -3.14107 D64 0.00029 -0.00000 0.00000 -0.00005 -0.00005 0.00025 D65 -0.00044 -0.00001 0.00000 -0.00019 -0.00019 -0.00063 D66 -3.14104 -0.00000 0.00000 -0.00015 -0.00015 -3.14119 D67 3.14132 -0.00000 0.00000 -0.00008 -0.00008 3.14124 D68 0.00072 -0.00000 0.00000 -0.00004 -0.00004 0.00068 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.032546 0.001800 NO RMS Displacement 0.007127 0.001200 NO Predicted change in Energy=-2.678316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037748 -0.051093 0.039386 2 6 0 -0.019931 -0.032776 1.434060 3 6 0 1.206766 -0.006496 2.104809 4 6 0 2.401027 0.002156 1.390601 5 6 0 2.402181 -0.013960 -0.016982 6 6 0 1.159772 -0.042265 -0.674457 7 1 0 1.138570 -0.056164 -1.761905 8 6 0 3.630052 -0.003692 -0.827740 9 6 0 4.898176 0.070109 -0.392301 10 6 0 6.083278 0.058611 -1.285780 11 6 0 6.732736 1.164391 -1.684104 12 6 0 7.918582 1.245330 -2.551523 13 6 0 8.580668 0.116063 -3.069187 14 6 0 9.698160 0.254690 -3.886753 15 6 0 10.186779 1.524441 -4.209823 16 6 0 9.544093 2.654650 -3.704529 17 6 0 8.424574 2.513782 -2.885668 18 1 0 7.928021 3.399388 -2.495383 19 1 0 9.913538 3.647661 -3.946920 20 1 0 11.059980 1.628697 -4.848076 21 1 0 10.192800 -0.632329 -4.274156 22 1 0 8.220496 -0.880116 -2.828921 23 1 0 6.351302 2.126917 -1.342453 24 1 0 6.435815 -0.922781 -1.608478 25 1 0 5.100911 0.125677 0.678855 26 1 0 3.466024 -0.055729 -1.904341 27 1 0 3.342219 0.018588 1.932578 28 1 0 1.231437 0.005746 3.191452 29 1 0 -0.950412 -0.040194 1.995191 30 1 0 -0.983997 -0.072584 -0.494903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394908 0.000000 3 C 2.411799 1.398349 0.000000 4 C 2.788591 2.421600 1.391555 0.000000 5 C 2.440862 2.823562 2.435378 1.407676 0.000000 6 C 1.394167 2.416119 2.779894 2.409804 1.405936 7 H 2.151371 3.399539 3.867634 3.396394 2.154820 8 C 3.769205 4.294061 3.804230 2.536055 1.471429 9 C 4.956247 5.247281 4.457346 3.069058 2.525456 10 C 6.263789 6.682443 5.939756 4.552491 3.894302 11 C 7.091351 7.533569 6.801704 5.437674 4.787642 12 C 8.467391 8.974320 8.264198 6.894145 6.200032 13 C 9.163420 9.709361 9.008867 7.621723 6.892501 14 C 10.502189 11.083094 10.395711 9.009017 8.263088 15 C 11.183873 11.766701 11.084176 9.710820 8.974773 16 C 10.637181 11.184718 10.504339 9.166214 8.469144 17 C 9.313722 9.821134 9.129810 7.802427 7.133587 18 H 9.043470 9.507377 8.828198 7.562389 6.951858 19 H 11.340172 11.881682 11.215354 9.910432 9.234304 20 H 12.242081 12.844849 12.169728 10.795564 10.049641 21 H 11.117939 11.715078 11.037738 9.654210 8.899419 22 H 8.781404 9.316417 8.619589 7.242168 6.519971 23 H 6.890077 7.277768 6.549909 5.252510 4.683565 24 H 6.736639 7.192065 6.478505 5.111702 4.430465 25 H 5.181310 5.178654 4.149117 2.794855 2.790489 26 H 4.006808 4.826731 4.602169 3.463267 2.166941 27 H 3.874688 3.399295 2.142533 1.086209 2.164605 28 H 3.398467 2.157737 1.086992 2.147328 3.415417 29 H 2.158297 1.086608 2.160224 3.405798 3.910166 30 H 1.086883 2.156828 3.400341 3.875449 3.420241 6 7 8 9 10 6 C 0.000000 7 H 1.087743 0.000000 8 C 2.475332 2.661371 0.000000 9 C 3.750721 4.003298 1.342830 0.000000 10 C 4.962339 4.968903 2.496397 1.484218 0.000000 11 C 5.790797 5.726298 3.424095 2.496360 1.342836 12 C 7.131816 6.948809 4.787794 3.894385 2.525618 13 C 7.799327 7.558007 5.435718 4.552865 3.069332 14 C 9.127492 8.824862 6.800460 5.940127 4.457677 15 C 9.820399 9.505824 7.534211 6.682654 5.247609 16 C 9.314051 9.042959 7.093559 6.263805 4.956512 17 C 8.012503 7.807261 5.793116 4.962248 3.750890 18 H 7.808326 7.653461 5.730142 4.968603 4.003375 19 H 10.047537 9.772035 7.908468 7.112528 5.885052 20 H 10.873148 10.526043 8.604163 7.762149 6.318440 21 H 9.741745 9.413949 7.439262 6.602670 5.127958 22 H 7.429504 7.209098 5.083800 4.228221 2.798248 23 H 5.666000 5.666953 3.494228 2.691620 2.086369 24 H 5.429948 5.369857 3.053945 2.197555 1.091579 25 H 4.170400 4.657308 2.109500 1.091589 2.197575 26 H 2.613732 2.331808 1.090267 2.086423 2.691786 27 H 3.400502 4.302425 2.775374 2.797986 4.227628 28 H 3.866871 4.954614 4.680529 5.127612 6.602179 29 H 3.402925 4.298821 5.380606 6.318090 7.761915 30 H 2.151489 2.472015 4.626551 5.884799 7.112600 11 12 13 14 15 11 C 0.000000 12 C 1.471462 0.000000 13 C 2.536199 1.407685 0.000000 14 C 3.804335 2.435386 1.391553 0.000000 15 C 4.294101 2.823575 2.421604 1.398353 0.000000 16 C 3.769180 2.440879 2.788596 2.411794 1.394897 17 C 2.475264 1.405935 2.409793 2.779872 2.416101 18 H 2.661220 2.154811 3.396384 3.867613 3.399517 19 H 4.626497 3.420260 3.875454 3.400333 2.156813 20 H 5.380646 3.910180 3.405803 2.160229 1.086608 21 H 4.680664 3.415426 2.147326 1.086992 2.157738 22 H 2.775617 2.164630 1.086198 2.142495 3.399272 23 H 1.090262 2.166890 3.463411 4.602190 4.826559 24 H 2.109542 2.790813 2.795222 4.149683 5.179346 25 H 3.053744 4.430377 5.114355 6.480442 7.191785 26 H 3.494081 4.683682 5.248425 6.547201 7.278786 27 H 5.088110 6.523432 7.243515 8.620809 9.319050 28 H 7.441626 8.901474 9.654997 11.038494 11.716802 29 H 8.603429 10.049091 10.794157 12.168660 12.844738 30 H 7.905206 9.231604 9.906834 11.212504 11.880124 16 17 18 19 20 16 C 0.000000 17 C 1.394166 0.000000 18 H 2.151363 1.087743 0.000000 19 H 1.086883 2.151499 2.472019 0.000000 20 H 2.158284 3.402908 4.298800 2.490508 0.000000 21 H 3.398459 3.866851 4.954594 4.301557 2.488700 22 H 3.874683 3.400502 4.302435 4.961560 4.293460 23 H 4.006473 2.613358 2.331196 4.667487 5.891457 24 H 5.181972 4.170893 4.657727 6.200952 6.195800 25 H 6.734362 5.427303 5.365214 7.547420 8.265383 26 H 6.894183 5.670328 5.674204 7.710880 8.316913 27 H 8.785730 7.434503 7.215694 9.535246 10.398729 28 H 11.120769 9.744889 9.418128 11.815193 12.801103 29 H 12.242697 10.873635 10.527229 12.920308 13.923542 30 H 11.339321 10.046207 9.771417 12.021353 12.919051 21 22 23 24 25 21 H 0.000000 22 H 2.457658 0.000000 23 H 5.564659 3.840016 0.000000 24 H 4.615749 2.162496 3.062444 0.000000 25 H 7.143824 4.800826 3.107109 2.848355 0.000000 26 H 7.155278 4.913193 3.661215 3.107889 3.062461 27 H 9.267022 6.875837 4.921937 4.795372 2.162473 28 H 11.681116 9.266962 7.160215 7.140521 4.615231 29 H 12.799472 10.396301 8.315723 8.265696 6.195059 30 H 11.811726 9.530081 7.704724 7.550927 6.200252 26 27 28 29 30 26 H 0.000000 27 H 3.839636 0.000000 28 H 5.564555 2.457708 0.000000 29 H 5.891646 4.293489 2.488697 0.000000 30 H 4.667921 4.961565 4.301569 2.490531 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.260786 -0.779926 -1.002180 2 6 0 -5.879925 0.195394 -0.220396 3 6 0 -5.108284 0.964950 0.655809 4 6 0 -3.734642 0.762875 0.749074 5 6 0 -3.092646 -0.215312 -0.033577 6 6 0 -3.884429 -0.980858 -0.907463 7 1 0 -3.408018 -1.742796 -1.520380 8 6 0 -1.645182 -0.474674 0.018182 9 6 0 -0.722299 0.175604 0.745243 10 6 0 0.722145 -0.165684 0.747763 11 6 0 1.644944 0.473718 0.011004 12 6 0 3.092504 0.213993 -0.037091 13 6 0 3.733297 -0.760456 0.751205 14 6 0 5.107181 -0.962492 0.661523 15 6 0 5.880236 -0.196862 -0.216877 16 6 0 5.262233 0.774326 -1.004662 17 6 0 3.885633 0.975234 -0.913510 18 1 0 3.410129 1.734018 -1.531027 19 1 0 5.851004 1.377142 -1.691157 20 1 0 6.952880 -0.357120 -0.283735 21 1 0 5.579472 -1.720719 1.280866 22 1 0 3.153124 -1.364711 1.442653 23 1 0 1.304444 1.279163 -0.640142 24 1 0 1.025741 -0.977902 1.410845 25 1 0 -1.025816 0.997954 1.395768 26 1 0 -1.304731 -1.289174 -0.621636 27 1 0 -3.155675 1.369550 1.439432 28 1 0 -5.581547 1.726019 1.270908 29 1 0 -6.952408 0.355581 -0.289943 30 1 0 -5.848483 -1.385990 -1.686734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3792719 0.1440724 0.1440048 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8467186578 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 -0.023365 -0.000033 0.000053 Ang= -2.68 deg. 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. 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) = -618.101422795 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000002753 -0.000000085 -0.000001082 2 6 0.000002074 -0.000001443 -0.000003668 3 6 -0.000001733 0.000000987 0.000001858 4 6 -0.000000309 0.000002629 0.000006873 5 6 -0.000016513 -0.000011057 0.000011344 6 6 0.000003463 0.000000444 0.000002498 7 1 0.000000440 -0.000000020 -0.000000814 8 6 0.000004751 0.000008377 -0.000016905 9 6 0.000015914 0.000000858 -0.000003752 10 6 -0.000002046 -0.000005315 0.000004393 11 6 0.000002687 0.000002365 0.000003832 12 6 0.000004204 0.000000232 0.000002946 13 6 -0.000001404 0.000000257 -0.000001036 14 6 -0.000000937 0.000000253 -0.000002297 15 6 -0.000000517 -0.000000958 -0.000000994 16 6 0.000000042 0.000000623 0.000005019 17 6 -0.000002138 0.000000162 -0.000001600 18 1 -0.000001729 0.000000533 -0.000001810 19 1 -0.000000629 0.000000284 -0.000000014 20 1 -0.000000237 0.000000278 0.000000052 21 1 0.000000699 -0.000000138 0.000001071 22 1 0.000000709 -0.000000393 -0.000000512 23 1 0.000000794 0.000001488 0.000000404 24 1 -0.000001564 -0.000000203 -0.000001037 25 1 0.000002617 -0.000000615 -0.000007813 26 1 -0.000000157 0.000000044 0.000003030 27 1 -0.000009497 0.000000375 -0.000000606 28 1 -0.000000610 0.000000187 0.000000692 29 1 -0.000000462 0.000000085 -0.000001230 30 1 -0.000000664 -0.000000234 0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016905 RMS 0.000004241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027503 RMS 0.000005133 Search for a saddle point. Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00715 -0.00033 0.01252 0.01756 0.01803 Eigenvalues --- 0.01992 0.02001 0.02031 0.02066 0.02068 Eigenvalues --- 0.02084 0.02097 0.02117 0.02126 0.02126 Eigenvalues --- 0.02134 0.02136 0.02147 0.02149 0.02153 Eigenvalues --- 0.02165 0.02165 0.02169 0.02170 0.02226 Eigenvalues --- 0.02697 0.02733 0.14778 0.15963 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16020 0.21739 0.21765 0.21996 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22005 0.23381 Eigenvalues --- 0.23461 0.24858 0.25001 0.34403 0.34735 Eigenvalues --- 0.34744 0.34860 0.35076 0.35076 0.35163 Eigenvalues --- 0.35164 0.35175 0.35176 0.35216 0.35216 Eigenvalues --- 0.35267 0.35269 0.35394 0.36697 0.38481 Eigenvalues --- 0.41098 0.41108 0.41638 0.41640 0.44843 Eigenvalues --- 0.44845 0.45241 0.45285 0.46333 0.46344 Eigenvalues --- 0.46956 0.47003 0.53687 0.54142 Eigenvectors required to have negative eigenvalues: D36 D34 D35 D33 D42 1 0.50363 0.49922 0.49356 0.48915 -0.05238 D41 D44 D43 D25 D26 1 -0.04884 -0.04660 -0.04305 0.03703 0.03157 RFO step: Lambda0=1.626935235D-09 Lambda=-3.28469657D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16521667 RMS(Int)= 0.02859651 Iteration 2 RMS(Cart)= 0.10578020 RMS(Int)= 0.00304538 Iteration 3 RMS(Cart)= 0.00517547 RMS(Int)= 0.00004527 Iteration 4 RMS(Cart)= 0.00001177 RMS(Int)= 0.00004492 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63599 -0.00000 0.00000 -0.00088 -0.00088 2.63512 R2 2.63459 -0.00000 0.00000 -0.00047 -0.00049 2.63410 R3 2.05391 -0.00000 0.00000 -0.00007 -0.00007 2.05385 R4 2.64250 -0.00000 0.00000 0.00026 0.00028 2.64278 R5 2.05339 -0.00000 0.00000 -0.00014 -0.00014 2.05325 R6 2.62966 0.00000 0.00000 -0.00058 -0.00056 2.62909 R7 2.05412 0.00000 0.00000 0.00019 0.00019 2.05431 R8 2.66012 0.00001 0.00000 0.00206 0.00205 2.66217 R9 2.05264 -0.00001 0.00000 -0.00128 -0.00128 2.05136 R10 2.65683 -0.00000 0.00000 -0.00058 -0.00060 2.65623 R11 2.78060 0.00003 0.00000 0.00224 0.00224 2.78284 R12 2.05554 0.00000 0.00000 0.00020 0.00020 2.05574 R13 2.53758 0.00001 0.00000 0.00174 0.00174 2.53932 R14 2.06031 -0.00000 0.00000 0.00005 0.00005 2.06036 R15 2.80476 -0.00001 0.00000 -0.00059 -0.00059 2.80417 R16 2.06280 -0.00001 0.00000 -0.00115 -0.00115 2.06165 R17 2.53759 0.00000 0.00000 0.00018 0.00018 2.53777 R18 2.06279 0.00000 0.00000 0.00020 0.00020 2.06298 R19 2.78066 -0.00000 0.00000 -0.00095 -0.00095 2.77971 R20 2.06030 0.00000 0.00000 0.00054 0.00054 2.06083 R21 2.66014 0.00000 0.00000 0.00043 0.00043 2.66056 R22 2.65683 -0.00000 0.00000 -0.00059 -0.00059 2.65624 R23 2.62965 -0.00000 0.00000 -0.00051 -0.00050 2.62915 R24 2.05262 0.00000 0.00000 0.00011 0.00011 2.05273 R25 2.64250 -0.00000 0.00000 0.00008 0.00009 2.64259 R26 2.05412 0.00000 0.00000 0.00007 0.00007 2.05419 R27 2.63597 0.00000 0.00000 0.00029 0.00029 2.63626 R28 2.05339 -0.00000 0.00000 -0.00009 -0.00009 2.05330 R29 2.63459 -0.00000 0.00000 -0.00038 -0.00038 2.63421 R30 2.05391 -0.00000 0.00000 -0.00003 -0.00003 2.05388 R31 2.05554 0.00000 0.00000 0.00015 0.00015 2.05569 A1 2.09541 0.00000 0.00000 -0.00006 -0.00010 2.09531 A2 2.09772 -0.00000 0.00000 0.00020 0.00022 2.09794 A3 2.09005 0.00000 0.00000 -0.00015 -0.00013 2.08993 A4 2.08408 0.00000 0.00000 -0.00010 -0.00013 2.08395 A5 2.10052 -0.00000 0.00000 0.00030 0.00026 2.10077 A6 2.09858 0.00000 0.00000 -0.00018 -0.00022 2.09836 A7 2.10226 -0.00000 0.00000 -0.00008 -0.00010 2.10216 A8 2.09398 0.00000 0.00000 -0.00017 -0.00020 2.09377 A9 2.08694 0.00000 0.00000 0.00027 0.00023 2.08717 A10 2.11045 -0.00000 0.00000 0.00071 0.00056 2.11101 A11 2.08019 -0.00000 0.00000 -0.00307 -0.00319 2.07700 A12 2.09254 0.00000 0.00000 0.00245 0.00233 2.09487 A13 2.05682 -0.00000 0.00000 -0.00188 -0.00199 2.05484 A14 2.15504 0.00003 0.00000 0.00855 0.00854 2.16358 A15 2.07132 -0.00002 0.00000 -0.00666 -0.00667 2.06465 A16 2.11733 0.00000 0.00000 0.00148 0.00138 2.11871 A17 2.08870 -0.00000 0.00000 -0.00065 -0.00063 2.08807 A18 2.07716 -0.00000 0.00000 -0.00082 -0.00080 2.07635 A19 2.22656 0.00002 0.00000 0.01175 0.01152 2.23807 A20 2.00228 -0.00001 0.00000 -0.00572 -0.00595 1.99633 A21 2.05432 -0.00001 0.00000 -0.00575 -0.00599 2.04834 A22 2.16327 -0.00000 0.00000 -0.00352 -0.00359 2.15968 A23 2.09023 0.00001 0.00000 0.00594 0.00587 2.09610 A24 2.02954 -0.00000 0.00000 -0.00279 -0.00286 2.02668 A25 2.16321 -0.00000 0.00000 -0.00080 -0.00080 2.16241 A26 2.02952 0.00000 0.00000 -0.00072 -0.00072 2.02880 A27 2.09031 0.00000 0.00000 0.00152 0.00152 2.09182 A28 2.22676 0.00000 0.00000 0.00076 0.00076 2.22752 A29 2.05424 0.00000 0.00000 0.00062 0.00062 2.05486 A30 2.00216 -0.00000 0.00000 -0.00138 -0.00138 2.00078 A31 2.15520 0.00000 0.00000 0.00084 0.00083 2.15603 A32 2.07119 -0.00000 0.00000 -0.00118 -0.00119 2.07000 A33 2.05680 0.00000 0.00000 0.00034 0.00031 2.05711 A34 2.11046 -0.00000 0.00000 -0.00005 -0.00006 2.11040 A35 2.09258 0.00000 0.00000 0.00095 0.00094 2.09352 A36 2.08014 -0.00000 0.00000 -0.00088 -0.00089 2.07925 A37 2.10227 -0.00000 0.00000 -0.00020 -0.00020 2.10207 A38 2.08694 0.00000 0.00000 -0.00012 -0.00012 2.08682 A39 2.09397 0.00000 0.00000 0.00032 0.00032 2.09429 A40 2.08408 0.00000 0.00000 0.00005 0.00004 2.08413 A41 2.09859 -0.00000 0.00000 -0.00008 -0.00009 2.09850 A42 2.10051 -0.00000 0.00000 0.00004 0.00004 2.10055 A43 2.09540 0.00000 0.00000 0.00013 0.00012 2.09552 A44 2.09771 0.00000 0.00000 0.00044 0.00043 2.09815 A45 2.09007 -0.00000 0.00000 -0.00056 -0.00056 2.08951 A46 2.11736 -0.00000 0.00000 -0.00025 -0.00026 2.11710 A47 2.07714 0.00000 0.00000 0.00024 0.00024 2.07738 A48 2.08869 0.00000 0.00000 0.00001 0.00002 2.08870 D1 -0.00074 0.00000 0.00000 0.00855 0.00857 0.00782 D2 -3.14091 -0.00000 0.00000 -0.00775 -0.00774 3.13454 D3 3.14053 0.00000 0.00000 0.01298 0.01299 -3.12967 D4 0.00036 -0.00000 0.00000 -0.00331 -0.00331 -0.00295 D5 -0.00088 0.00000 0.00000 0.01249 0.01248 0.01161 D6 -3.14107 0.00000 0.00000 0.00057 0.00056 -3.14051 D7 3.14103 0.00000 0.00000 0.00807 0.00808 -3.13407 D8 0.00084 0.00000 0.00000 -0.00384 -0.00385 -0.00300 D9 0.00064 -0.00000 0.00000 -0.00972 -0.00970 -0.00906 D10 -3.13927 -0.00000 0.00000 -0.02443 -0.02443 3.11948 D11 3.14081 0.00000 0.00000 0.00657 0.00658 -3.13580 D12 0.00089 -0.00000 0.00000 -0.00815 -0.00815 -0.00726 D13 0.00108 0.00000 0.00000 -0.01011 -0.01014 -0.00906 D14 -3.13730 -0.00000 0.00000 -0.04000 -0.03999 3.10589 D15 3.14100 0.00000 0.00000 0.00455 0.00453 -3.13765 D16 0.00262 -0.00000 0.00000 -0.02534 -0.02532 -0.02270 D17 -0.00262 0.00000 0.00000 0.03018 0.03017 0.02755 D18 3.13976 -0.00000 0.00000 0.01290 0.01282 -3.13060 D19 3.13574 0.00000 0.00000 0.06027 0.06031 -3.08713 D20 -0.00507 -0.00000 0.00000 0.04299 0.04297 0.03790 D21 0.00252 -0.00000 0.00000 -0.03145 -0.03142 -0.02890 D22 -3.14046 -0.00000 0.00000 -0.01961 -0.01958 3.12315 D23 -3.13982 0.00000 0.00000 -0.01501 -0.01508 3.12829 D24 0.00039 0.00000 0.00000 -0.00317 -0.00323 -0.00284 D25 -0.04568 0.00001 0.00000 0.38725 0.38726 0.34158 D26 3.10415 0.00000 0.00000 0.34553 0.34554 -2.83350 D27 3.09671 0.00000 0.00000 0.36983 0.36982 -2.81666 D28 -0.03665 0.00000 0.00000 0.32811 0.32810 0.29144 D29 3.12871 -0.00000 0.00000 -0.00637 -0.00639 3.12231 D30 0.00628 0.00000 0.00000 0.01711 0.01715 0.02342 D31 -0.02133 0.00000 0.00000 0.03643 0.03640 0.01507 D32 3.13942 0.00000 0.00000 0.05992 0.05994 -3.08382 D33 1.70783 0.00000 0.00000 -0.00261 -0.00264 1.70519 D34 -1.45282 0.00000 0.00000 -0.00267 -0.00269 -1.45551 D35 -1.45232 -0.00000 0.00000 -0.02526 -0.02523 -1.47755 D36 1.67022 0.00000 0.00000 -0.02532 -0.02529 1.64493 D37 3.12858 0.00001 0.00000 0.01178 0.01178 3.14037 D38 -0.02036 0.00000 0.00000 0.01050 0.01050 -0.00986 D39 0.00667 0.00000 0.00000 0.01187 0.01187 0.01854 D40 3.14091 -0.00000 0.00000 0.01059 0.01058 -3.13169 D41 -0.03530 -0.00000 0.00000 0.08872 0.08872 0.05342 D42 3.10690 -0.00000 0.00000 0.07789 0.07789 -3.09840 D43 3.11346 0.00000 0.00000 0.08996 0.08996 -3.07976 D44 -0.02753 -0.00000 0.00000 0.07913 0.07913 0.05160 D45 3.14030 -0.00000 0.00000 -0.00077 -0.00078 3.13952 D46 -0.00377 -0.00000 0.00000 0.00652 0.00652 0.00274 D47 -0.00189 0.00000 0.00000 0.00998 0.00998 0.00809 D48 3.13722 0.00000 0.00000 0.01727 0.01728 -3.12869 D49 -3.14035 0.00000 0.00000 -0.00213 -0.00213 3.14071 D50 0.00022 0.00000 0.00000 -0.00095 -0.00095 -0.00073 D51 0.00181 -0.00000 0.00000 -0.01235 -0.01235 -0.01053 D52 -3.14080 -0.00000 0.00000 -0.01117 -0.01117 3.13121 D53 0.00080 0.00000 0.00000 -0.00265 -0.00265 -0.00186 D54 3.14114 -0.00000 0.00000 -0.00064 -0.00064 3.14050 D55 -3.13833 -0.00000 0.00000 -0.00989 -0.00989 3.13496 D56 0.00201 -0.00000 0.00000 -0.00789 -0.00788 -0.00587 D57 0.00044 -0.00000 0.00000 -0.00267 -0.00267 -0.00223 D58 3.14099 0.00000 0.00000 0.00143 0.00143 -3.14077 D59 -3.13989 0.00000 0.00000 -0.00469 -0.00469 3.13860 D60 0.00065 0.00000 0.00000 -0.00059 -0.00059 0.00006 D61 -0.00053 -0.00000 0.00000 0.00037 0.00037 -0.00016 D62 3.14079 0.00000 0.00000 0.00546 0.00546 -3.13693 D63 -3.14107 -0.00000 0.00000 -0.00374 -0.00374 3.13837 D64 0.00025 0.00000 0.00000 0.00136 0.00136 0.00160 D65 -0.00063 0.00000 0.00000 0.00734 0.00734 0.00671 D66 -3.14119 0.00000 0.00000 0.00616 0.00615 -3.13503 D67 3.14124 -0.00000 0.00000 0.00227 0.00227 -3.13968 D68 0.00068 0.00000 0.00000 0.00108 0.00108 0.00176 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 1.224506 0.001800 NO RMS Displacement 0.264304 0.001200 NO Predicted change in Energy=-9.773828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008420 -0.365540 0.071395 2 6 0 -0.024061 -0.070598 1.434201 3 6 0 1.166491 0.292572 2.071768 4 6 0 2.359401 0.349527 1.358102 5 6 0 2.398470 0.033842 -0.014278 6 6 0 1.187675 -0.306426 -0.641932 7 1 0 1.191948 -0.536880 -1.705083 8 6 0 3.624458 0.059059 -0.829698 9 6 0 4.901251 0.014277 -0.413213 10 6 0 6.068025 0.022348 -1.330024 11 6 0 6.774247 1.123461 -1.633777 12 6 0 7.939334 1.225383 -2.525913 13 6 0 8.454618 0.139656 -3.259323 14 6 0 9.559399 0.298144 -4.089994 15 6 0 10.179641 1.545343 -4.213732 16 6 0 9.679331 2.633297 -3.498042 17 6 0 8.570588 2.473170 -2.668473 18 1 0 8.181995 3.327216 -2.118050 19 1 0 10.148616 3.609509 -3.587813 20 1 0 11.041788 1.665546 -4.864013 21 1 0 9.939660 -0.555372 -4.645466 22 1 0 7.985498 -0.837172 -3.183897 23 1 0 6.462060 2.066689 -1.184164 24 1 0 6.355908 -0.941831 -1.753408 25 1 0 5.126987 -0.071371 0.650715 26 1 0 3.449016 0.089069 -1.905366 27 1 0 3.263468 0.666568 1.868519 28 1 0 1.161153 0.544389 3.129281 29 1 0 -0.954639 -0.108715 1.993779 30 1 0 -0.928038 -0.638444 -0.439552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394444 0.000000 3 C 2.411436 1.398499 0.000000 4 C 2.788102 2.421401 1.391257 0.000000 5 C 2.441305 2.824475 2.436453 1.408762 0.000000 6 C 1.393906 2.415419 2.779104 2.409014 1.405616 7 H 2.150840 3.398705 3.866942 3.395845 2.154122 8 C 3.766969 4.295781 3.809807 2.543857 1.472613 9 C 4.948129 5.261068 4.494553 3.116240 2.534451 10 C 6.248009 6.690523 5.972457 4.592054 3.898327 11 C 7.150476 7.553493 6.772618 5.388987 4.791395 12 C 8.511395 8.987643 8.238944 6.854805 6.199133 13 C 9.108892 9.693367 9.031096 7.649596 6.871567 14 C 10.454702 11.067764 10.411928 9.029085 8.243799 15 C 11.216523 11.773952 11.059558 9.676336 8.970322 16 C 10.751112 11.215787 10.438880 9.076294 8.479664 17 C 9.442697 9.857519 9.057899 7.700780 7.147734 18 H 9.247324 9.565719 8.716704 7.406272 6.980066 19 H 11.504616 11.926742 11.122567 9.785777 9.253124 20 H 12.271538 12.850475 12.145435 10.762456 10.044368 21 H 11.011317 11.682170 11.081910 9.711951 8.869307 22 H 8.644194 9.277257 8.683155 7.327413 6.482285 23 H 7.025616 7.313931 6.464645 5.122848 4.691893 24 H 6.645803 7.184978 6.563975 5.226966 4.431459 25 H 5.176346 5.210292 4.223431 2.887401 2.810354 26 H 4.008506 4.820836 4.590090 3.450409 2.164003 27 H 3.873003 3.397041 2.139741 1.085531 2.166446 28 H 3.398021 2.157833 1.087095 2.147288 3.416662 29 H 2.157974 1.086534 2.160164 3.405426 3.911005 30 H 1.086849 2.156519 3.400084 3.874906 3.420305 6 7 8 9 10 6 C 0.000000 7 H 1.087849 0.000000 8 C 2.471182 2.653026 0.000000 9 C 3.734409 3.966313 1.343752 0.000000 10 C 4.939573 4.922351 2.494534 1.483903 0.000000 11 C 5.851334 5.824421 3.420624 2.495632 1.342931 12 C 7.175006 7.021863 4.780755 3.893614 2.525716 13 C 7.736806 7.457864 5.407404 4.554391 3.071120 14 C 9.074161 8.740670 6.775708 5.941182 4.459057 15 C 9.851003 9.560733 7.525368 6.682029 5.247921 16 C 9.429080 9.235821 7.099877 6.261428 4.955692 17 C 8.144963 8.027008 5.802864 4.959474 3.749772 18 H 8.018902 7.997658 5.754289 4.964404 4.001500 19 H 10.213286 10.047842 7.923228 7.109052 5.883584 20 H 10.900375 10.575862 8.594957 7.761604 6.318820 21 H 9.627434 9.228687 7.404012 6.604698 5.129861 22 H 7.276927 6.959123 5.036284 4.232521 2.802199 23 H 5.809029 5.901187 3.494025 2.691260 2.087071 24 H 5.324448 5.180039 3.052187 2.196883 1.091684 25 H 4.152633 4.609882 2.113345 1.090978 2.194917 26 H 2.620371 2.350805 1.090294 2.083531 2.682290 27 H 3.399706 4.302338 2.789222 2.883422 4.302469 28 H 3.866089 4.953904 4.687956 5.178669 6.650964 29 H 3.402290 4.297992 5.382220 6.332471 7.770628 30 H 2.151148 2.471077 4.622114 5.865778 7.083395 11 12 13 14 15 11 C 0.000000 12 C 1.470960 0.000000 13 C 2.536517 1.407910 0.000000 14 C 3.804106 2.435310 1.391286 0.000000 15 C 4.293118 2.823134 2.421273 1.398398 0.000000 16 C 3.767572 2.440255 2.788396 2.411997 1.395050 17 C 2.473692 1.405623 2.409946 2.780146 2.416142 18 H 2.659476 2.154748 3.396670 3.867956 3.399639 19 H 4.624399 3.419447 3.875231 3.400662 2.157201 20 H 5.379608 3.909690 3.405410 2.160178 1.086559 21 H 4.680661 3.415391 2.147046 1.087031 2.158006 22 H 2.777423 2.165458 1.086257 2.141756 3.398706 23 H 1.090546 2.165739 3.462661 4.600555 4.823950 24 H 2.110628 2.792995 2.800352 4.154459 5.182679 25 H 3.059410 4.436421 5.138682 6.500549 7.197633 26 H 3.492977 4.673248 5.185731 6.492541 7.262961 27 H 4.980000 6.441043 7.315767 8.676311 9.251999 28 H 7.384366 8.853740 9.704262 11.077414 11.672827 29 H 8.626302 10.065296 10.779187 12.154128 12.854621 30 H 7.990975 9.298228 9.828061 11.144024 11.932892 16 17 18 19 20 16 C 0.000000 17 C 1.393965 0.000000 18 H 2.151259 1.087825 0.000000 19 H 1.086866 2.150959 2.471334 0.000000 20 H 2.158404 3.402864 4.298823 2.491071 0.000000 21 H 3.398817 3.867160 4.954968 4.302154 2.488960 22 H 3.874521 3.400935 4.303111 4.961371 4.292703 23 H 4.003237 2.610419 2.327928 4.663531 5.888642 24 H 5.183669 4.171856 4.657501 6.201965 6.199334 25 H 6.726905 5.417571 5.343175 7.531982 8.271274 26 H 6.915673 5.700594 5.738634 7.752984 8.299943 27 H 8.592514 7.212048 6.867583 9.264866 10.335725 28 H 10.992920 9.603846 9.196240 11.631372 12.758397 29 H 12.278438 10.914791 10.592017 12.971570 13.931675 30 H 11.514119 10.240807 10.076533 12.273912 12.967689 21 22 23 24 25 21 H 0.000000 22 H 2.456491 0.000000 23 H 5.563229 3.840859 0.000000 24 H 4.621323 2.170901 3.063739 0.000000 25 H 7.172559 4.843736 3.117772 2.836856 0.000000 26 H 7.074738 4.803356 3.675533 3.088020 3.061841 27 H 9.407268 7.077126 4.637910 5.026778 2.345274 28 H 11.777875 9.398756 7.001630 7.282513 4.717021 29 H 12.765768 10.356883 8.356980 8.257094 6.228273 30 H 11.653475 9.328561 7.904792 7.407708 6.178477 26 27 28 29 30 26 H 0.000000 27 H 3.822321 0.000000 28 H 5.548811 2.454419 0.000000 29 H 5.885119 4.290591 2.488471 0.000000 30 H 4.672953 4.959735 4.301208 2.490466 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.301878 -0.936509 -0.768459 2 6 0 -5.889530 0.184683 -0.183592 3 6 0 -5.079084 1.135654 0.444605 4 6 0 -3.699658 0.962296 0.496825 5 6 0 -3.090348 -0.174736 -0.069310 6 6 0 -3.919476 -1.107404 -0.716176 7 1 0 -3.468046 -1.984095 -1.175568 8 6 0 -1.640586 -0.431534 -0.040452 9 6 0 -0.717642 0.102193 0.777460 10 6 0 0.723655 -0.248123 0.733771 11 6 0 1.652919 0.482164 0.096109 12 6 0 3.096164 0.214280 0.001225 13 6 0 3.712078 -0.929885 0.543210 14 6 0 5.083320 -1.129992 0.419409 15 6 0 5.878115 -0.194770 -0.250799 16 6 0 5.283738 0.942392 -0.798288 17 6 0 3.909268 1.139717 -0.675685 18 1 0 3.451505 2.025655 -1.110347 19 1 0 5.888424 1.675559 -1.325640 20 1 0 6.948588 -0.354757 -0.346199 21 1 0 5.536158 -2.020813 0.847209 22 1 0 3.113966 -1.673097 1.062685 23 1 0 1.321929 1.380283 -0.426499 24 1 0 1.018134 -1.148812 1.275818 25 1 0 -1.017120 0.807772 1.553800 26 1 0 -1.300359 -1.173029 -0.763758 27 1 0 -3.089741 1.731212 0.960665 28 1 0 -5.525548 2.023388 0.885484 29 1 0 -6.965920 0.326292 -0.227026 30 1 0 -5.918298 -1.678115 -1.269744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3853369 0.1455181 0.1423306 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.5818860205 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999928 -0.011909 -0.000202 0.001071 Ang= -1.37 deg. 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. 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) = -618.100973860 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000003805 -0.000058932 -0.000408906 2 6 0.000390106 0.000420840 0.000765854 3 6 -0.001296782 -0.000196114 -0.000013917 4 6 0.001572531 -0.000314030 -0.001195927 5 6 -0.000095416 0.000941625 0.000848614 6 6 -0.000479423 -0.000441238 -0.000433756 7 1 -0.000062574 -0.000043042 0.000084526 8 6 0.000916278 -0.000496689 -0.000294835 9 6 -0.001626227 -0.000065515 0.000825936 10 6 0.000264002 0.000326205 -0.000506864 11 6 -0.000631068 -0.000068327 -0.000263026 12 6 -0.000199878 -0.000127968 -0.000470490 13 6 -0.000044651 -0.000053136 0.000362115 14 6 0.000245502 0.000081443 0.000020063 15 6 0.000039858 0.000062846 0.000118046 16 6 -0.000047371 0.000060418 -0.000419545 17 6 0.000227868 0.000051828 0.000142191 18 1 0.000141075 -0.000100366 0.000130188 19 1 0.000085299 -0.000024918 -0.000024783 20 1 0.000047244 0.000013388 0.000009917 21 1 -0.000036592 0.000063050 -0.000063310 22 1 -0.000049830 0.000054187 0.000169021 23 1 0.000019867 -0.000245008 0.000093166 24 1 0.000175103 0.000098152 0.000091592 25 1 -0.001127500 0.000463648 0.001176606 26 1 0.000089086 0.000229952 -0.000258932 27 1 0.001501048 -0.000475654 -0.000432110 28 1 0.000057818 -0.000054937 -0.000078336 29 1 -0.000051915 -0.000081908 0.000036628 30 1 -0.000027264 -0.000019801 -0.000009729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626227 RMS 0.000484478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005271719 RMS 0.000837849 Search for a saddle point. Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00821 0.00149 0.01244 0.01756 0.01806 Eigenvalues --- 0.01991 0.02001 0.02039 0.02066 0.02069 Eigenvalues --- 0.02084 0.02102 0.02118 0.02126 0.02126 Eigenvalues --- 0.02135 0.02137 0.02147 0.02149 0.02164 Eigenvalues --- 0.02164 0.02167 0.02169 0.02171 0.02236 Eigenvalues --- 0.02694 0.02762 0.14720 0.15977 0.15993 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16019 0.21688 0.21903 0.21995 0.21998 Eigenvalues --- 0.22000 0.22000 0.22001 0.22020 0.23371 Eigenvalues --- 0.23469 0.24983 0.25018 0.34384 0.34735 Eigenvalues --- 0.34743 0.34861 0.35076 0.35076 0.35163 Eigenvalues --- 0.35164 0.35175 0.35176 0.35216 0.35216 Eigenvalues --- 0.35268 0.35271 0.35379 0.36700 0.38429 Eigenvalues --- 0.41098 0.41110 0.41638 0.41644 0.44843 Eigenvalues --- 0.44847 0.45240 0.45285 0.46334 0.46345 Eigenvalues --- 0.46960 0.47003 0.53678 0.54148 Eigenvectors required to have negative eigenvalues: D36 D34 D35 D33 D42 1 -0.50033 -0.49974 -0.49197 -0.49139 0.06508 D41 D44 D43 D40 D31 1 0.06343 0.05936 0.05771 0.01344 -0.01118 RFO step: Lambda0=1.414746834D-05 Lambda=-9.79437318D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14421707 RMS(Int)= 0.00707456 Iteration 2 RMS(Cart)= 0.01826739 RMS(Int)= 0.00008200 Iteration 3 RMS(Cart)= 0.00019738 RMS(Int)= 0.00002904 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63512 0.00085 0.00000 0.00128 0.00128 2.63640 R2 2.63410 0.00014 0.00000 0.00043 0.00042 2.63452 R3 2.05385 0.00003 0.00000 0.00008 0.00008 2.05392 R4 2.64278 -0.00023 0.00000 -0.00043 -0.00041 2.64237 R5 2.05325 0.00007 0.00000 0.00015 0.00015 2.05340 R6 2.62909 0.00080 0.00000 0.00097 0.00098 2.63008 R7 2.05431 -0.00009 0.00000 -0.00021 -0.00021 2.05410 R8 2.66217 -0.00197 0.00000 -0.00289 -0.00290 2.65928 R9 2.05136 0.00091 0.00000 0.00169 0.00169 2.05305 R10 2.65623 0.00046 0.00000 0.00078 0.00077 2.65700 R11 2.78284 -0.00172 0.00000 -0.00300 -0.00300 2.77983 R12 2.05574 -0.00007 0.00000 -0.00020 -0.00020 2.05554 R13 2.53932 -0.00198 0.00000 -0.00231 -0.00231 2.53701 R14 2.06036 0.00025 0.00000 0.00023 0.00023 2.06059 R15 2.80417 0.00056 0.00000 0.00061 0.00061 2.80478 R16 2.06165 0.00088 0.00000 0.00161 0.00161 2.06326 R17 2.53777 -0.00025 0.00000 -0.00022 -0.00022 2.53755 R18 2.06298 -0.00008 0.00000 -0.00021 -0.00021 2.06278 R19 2.77971 0.00035 0.00000 0.00081 0.00081 2.78052 R20 2.06083 -0.00018 0.00000 -0.00051 -0.00051 2.06033 R21 2.66056 -0.00025 0.00000 -0.00043 -0.00043 2.66013 R22 2.65624 0.00029 0.00000 0.00065 0.00065 2.65689 R23 2.62915 0.00028 0.00000 0.00051 0.00051 2.62966 R24 2.05273 -0.00002 0.00000 -0.00009 -0.00009 2.05264 R25 2.64259 -0.00001 0.00000 -0.00007 -0.00007 2.64252 R26 2.05419 -0.00003 0.00000 -0.00007 -0.00007 2.05412 R27 2.63626 -0.00017 0.00000 -0.00031 -0.00031 2.63595 R28 2.05330 0.00003 0.00000 0.00009 0.00009 2.05339 R29 2.63421 0.00023 0.00000 0.00040 0.00040 2.63461 R30 2.05388 0.00002 0.00000 0.00004 0.00004 2.05392 R31 2.05569 -0.00006 0.00000 -0.00016 -0.00016 2.05553 A1 2.09531 -0.00008 0.00000 0.00019 0.00016 2.09547 A2 2.09794 0.00004 0.00000 -0.00023 -0.00022 2.09773 A3 2.08993 0.00005 0.00000 0.00005 0.00006 2.08999 A4 2.08395 0.00011 0.00000 0.00045 0.00043 2.08438 A5 2.10077 -0.00007 0.00000 -0.00035 -0.00037 2.10040 A6 2.09836 -0.00003 0.00000 0.00005 0.00003 2.09840 A7 2.10216 -0.00010 0.00000 -0.00015 -0.00015 2.10201 A8 2.09377 0.00010 0.00000 0.00036 0.00035 2.09412 A9 2.08717 -0.00000 0.00000 -0.00011 -0.00012 2.08705 A10 2.11101 -0.00034 0.00000 -0.00087 -0.00094 2.11008 A11 2.07700 0.00139 0.00000 0.00529 0.00523 2.08222 A12 2.09487 -0.00105 0.00000 -0.00394 -0.00399 2.09087 A13 2.05484 0.00128 0.00000 0.00314 0.00307 2.05791 A14 2.16358 -0.00454 0.00000 -0.01207 -0.01209 2.15150 A15 2.06465 0.00326 0.00000 0.00914 0.00913 2.07378 A16 2.11871 -0.00086 0.00000 -0.00216 -0.00221 2.11651 A17 2.08807 0.00036 0.00000 0.00092 0.00093 2.08900 A18 2.07635 0.00050 0.00000 0.00131 0.00132 2.07768 A19 2.23807 -0.00527 0.00000 -0.01608 -0.01622 2.22185 A20 1.99633 0.00276 0.00000 0.00879 0.00865 2.00498 A21 2.04834 0.00253 0.00000 0.00815 0.00802 2.05635 A22 2.15968 0.00075 0.00000 0.00376 0.00371 2.16339 A23 2.09610 -0.00175 0.00000 -0.00770 -0.00775 2.08835 A24 2.02668 0.00101 0.00000 0.00460 0.00455 2.03123 A25 2.16241 0.00021 0.00000 0.00086 0.00086 2.16327 A26 2.02880 0.00002 0.00000 0.00066 0.00066 2.02946 A27 2.09182 -0.00024 0.00000 -0.00156 -0.00156 2.09026 A28 2.22752 -0.00019 0.00000 -0.00075 -0.00076 2.22676 A29 2.05486 -0.00005 0.00000 -0.00054 -0.00055 2.05431 A30 2.00078 0.00025 0.00000 0.00133 0.00132 2.00211 A31 2.15603 -0.00028 0.00000 -0.00087 -0.00088 2.15515 A32 2.07000 0.00040 0.00000 0.00133 0.00131 2.07132 A33 2.05711 -0.00012 0.00000 -0.00037 -0.00039 2.05672 A34 2.11040 0.00002 0.00000 0.00008 0.00008 2.11048 A35 2.09352 -0.00018 0.00000 -0.00096 -0.00096 2.09256 A36 2.07925 0.00016 0.00000 0.00090 0.00089 2.08015 A37 2.10207 0.00009 0.00000 0.00026 0.00026 2.10232 A38 2.08682 -0.00001 0.00000 0.00008 0.00008 2.08691 A39 2.09429 -0.00008 0.00000 -0.00034 -0.00034 2.09396 A40 2.08413 -0.00003 0.00000 -0.00010 -0.00010 2.08403 A41 2.09850 0.00003 0.00000 0.00013 0.00013 2.09863 A42 2.10055 -0.00000 0.00000 -0.00002 -0.00003 2.10052 A43 2.09552 -0.00003 0.00000 -0.00011 -0.00011 2.09541 A44 2.09815 -0.00007 0.00000 -0.00043 -0.00043 2.09771 A45 2.08951 0.00010 0.00000 0.00056 0.00056 2.09006 A46 2.11710 0.00007 0.00000 0.00032 0.00031 2.11741 A47 2.07738 -0.00005 0.00000 -0.00026 -0.00026 2.07712 A48 2.08870 -0.00003 0.00000 -0.00005 -0.00005 2.08865 D1 0.00782 -0.00009 0.00000 -0.00626 -0.00624 0.00158 D2 3.13454 0.00007 0.00000 0.00568 0.00569 3.14024 D3 -3.12967 -0.00013 0.00000 -0.00941 -0.00941 -3.13908 D4 -0.00295 0.00004 0.00000 0.00252 0.00252 -0.00042 D5 0.01161 -0.00011 0.00000 -0.00889 -0.00890 0.00271 D6 -3.14051 -0.00002 0.00000 -0.00075 -0.00077 -3.14128 D7 -3.13407 -0.00008 0.00000 -0.00575 -0.00574 -3.13982 D8 -0.00300 0.00001 0.00000 0.00239 0.00238 -0.00062 D9 -0.00906 0.00011 0.00000 0.00728 0.00730 -0.00176 D10 3.11948 0.00021 0.00000 0.01721 0.01721 3.13669 D11 -3.13580 -0.00006 0.00000 -0.00463 -0.00462 -3.14042 D12 -0.00726 0.00004 0.00000 0.00529 0.00529 -0.00197 D13 -0.00906 0.00007 0.00000 0.00676 0.00673 -0.00234 D14 3.10589 0.00030 0.00000 0.02751 0.02752 3.13341 D15 -3.13765 -0.00003 0.00000 -0.00313 -0.00315 -3.14080 D16 -0.02270 0.00020 0.00000 0.01762 0.01764 -0.00506 D17 0.02755 -0.00023 0.00000 -0.02112 -0.02113 0.00642 D18 -3.13060 0.00012 0.00000 -0.00548 -0.00557 -3.13618 D19 -3.08713 -0.00050 0.00000 -0.04221 -0.04216 -3.12930 D20 0.03790 -0.00015 0.00000 -0.02658 -0.02660 0.01130 D21 -0.02890 0.00025 0.00000 0.02225 0.02228 -0.00662 D22 3.12315 0.00017 0.00000 0.01416 0.01420 3.13735 D23 3.12829 -0.00001 0.00000 0.00772 0.00764 3.13593 D24 -0.00284 -0.00009 0.00000 -0.00037 -0.00044 -0.00328 D25 0.34158 -0.00104 0.00000 -0.23866 -0.23864 0.10294 D26 -2.83350 -0.00055 0.00000 -0.20687 -0.20685 -3.04035 D27 -2.81666 -0.00070 0.00000 -0.22299 -0.22300 -3.03966 D28 0.29144 -0.00021 0.00000 -0.19120 -0.19122 0.10023 D29 3.12231 0.00014 0.00000 0.00683 0.00680 3.12911 D30 0.02342 -0.00024 0.00000 -0.01226 -0.01222 0.01120 D31 0.01507 -0.00035 0.00000 -0.02576 -0.02580 -0.01073 D32 -3.08382 -0.00074 0.00000 -0.04485 -0.04482 -3.12865 D33 1.70519 -0.00025 0.00000 0.00884 0.00880 1.71399 D34 -1.45551 -0.00041 0.00000 0.00685 0.00682 -1.44869 D35 -1.47755 0.00005 0.00000 0.02695 0.02698 -1.45057 D36 1.64493 -0.00010 0.00000 0.02497 0.02500 1.66993 D37 3.14037 -0.00038 0.00000 -0.01165 -0.01165 3.12872 D38 -0.00986 -0.00013 0.00000 -0.00750 -0.00750 -0.01735 D39 0.01854 -0.00023 0.00000 -0.00962 -0.00962 0.00892 D40 -3.13169 0.00002 0.00000 -0.00547 -0.00547 -3.13716 D41 0.05342 -0.00003 0.00000 -0.05199 -0.05199 0.00143 D42 -3.09840 0.00017 0.00000 -0.04232 -0.04232 -3.14072 D43 -3.07976 -0.00027 0.00000 -0.05603 -0.05603 -3.13579 D44 0.05160 -0.00007 0.00000 -0.04636 -0.04636 0.00524 D45 3.13952 0.00010 0.00000 0.00216 0.00215 -3.14152 D46 0.00274 0.00007 0.00000 -0.00246 -0.00246 0.00028 D47 0.00809 -0.00010 0.00000 -0.00746 -0.00746 0.00063 D48 -3.12869 -0.00013 0.00000 -0.01207 -0.01207 -3.14076 D49 3.14071 -0.00002 0.00000 0.00070 0.00069 3.14140 D50 -0.00073 -0.00000 0.00000 0.00025 0.00024 -0.00049 D51 -0.01053 0.00017 0.00000 0.00981 0.00981 -0.00072 D52 3.13121 0.00018 0.00000 0.00937 0.00937 3.14058 D53 -0.00186 0.00001 0.00000 0.00169 0.00169 -0.00017 D54 3.14050 0.00004 0.00000 0.00101 0.00101 3.14150 D55 3.13496 0.00003 0.00000 0.00626 0.00626 3.14122 D56 -0.00587 0.00007 0.00000 0.00558 0.00558 -0.00029 D57 -0.00223 0.00003 0.00000 0.00200 0.00200 -0.00022 D58 -3.14077 -0.00000 0.00000 -0.00088 -0.00088 3.14154 D59 3.13860 -0.00001 0.00000 0.00269 0.00269 3.14129 D60 0.00006 -0.00004 0.00000 -0.00020 -0.00020 -0.00013 D61 -0.00016 0.00004 0.00000 0.00030 0.00030 0.00013 D62 -3.13693 -0.00008 0.00000 -0.00443 -0.00443 -3.14136 D63 3.13837 0.00007 0.00000 0.00319 0.00319 3.14156 D64 0.00160 -0.00005 0.00000 -0.00155 -0.00154 0.00006 D65 0.00671 -0.00014 0.00000 -0.00636 -0.00637 0.00035 D66 -3.13503 -0.00015 0.00000 -0.00591 -0.00592 -3.14095 D67 -3.13968 -0.00002 0.00000 -0.00166 -0.00166 -3.14134 D68 0.00176 -0.00004 0.00000 -0.00121 -0.00121 0.00055 Item Value Threshold Converged? Maximum Force 0.005272 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.725518 0.001800 NO RMS Displacement 0.158432 0.001200 NO Predicted change in Energy=-5.833689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038811 -0.185031 0.060939 2 6 0 -0.010514 -0.048167 1.449044 3 6 0 1.216809 0.117958 2.098096 4 6 0 2.402006 0.144887 1.368967 5 6 0 2.392497 0.003410 -0.031101 6 6 0 1.149324 -0.157616 -0.667879 7 1 0 1.120225 -0.264594 -1.749958 8 6 0 3.613121 0.017399 -0.851952 9 6 0 4.883798 0.050642 -0.419910 10 6 0 6.065198 0.047304 -1.318360 11 6 0 6.739285 1.152603 -1.674831 12 6 0 7.923546 1.240451 -2.543622 13 6 0 8.531133 0.121409 -3.143746 14 6 0 9.650999 0.266080 -3.957013 15 6 0 10.195840 1.531878 -4.194336 16 6 0 9.606481 2.652063 -3.608204 17 6 0 8.484488 2.505166 -2.793784 18 1 0 8.029587 3.383047 -2.340384 19 1 0 10.019316 3.641965 -3.784223 20 1 0 11.070405 1.640872 -4.829923 21 1 0 10.102682 -0.613100 -4.409316 22 1 0 8.124777 -0.871464 -2.973651 23 1 0 6.383725 2.109071 -1.290834 24 1 0 6.394464 -0.928507 -1.680177 25 1 0 5.089732 0.059954 0.652281 26 1 0 3.442088 -0.003553 -1.928667 27 1 0 3.344616 0.282641 1.891301 28 1 0 1.249026 0.230022 3.178809 29 1 0 -0.933896 -0.067603 2.021512 30 1 0 -0.986079 -0.312469 -0.456527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395124 0.000000 3 C 2.412135 1.398280 0.000000 4 C 2.788794 2.421556 1.391777 0.000000 5 C 2.440337 2.822756 2.434921 1.407230 0.000000 6 C 1.394128 2.416312 2.780487 2.410282 1.406021 7 H 2.151521 3.399857 3.868228 3.396811 2.155219 8 C 3.769742 4.292972 3.801999 2.532890 1.471024 9 C 4.951651 5.239947 4.448785 3.060761 2.521901 10 C 6.262219 6.676970 5.931613 4.544252 3.892004 11 C 7.123535 7.533938 6.767806 5.393717 4.787176 12 C 8.497933 8.975033 8.233216 6.855364 6.199639 13 C 9.154663 9.699599 8.998681 7.611264 6.883701 14 C 10.499518 11.075606 10.383730 8.996036 8.256369 15 C 11.216204 11.769195 11.055173 9.675636 8.975572 16 C 10.702494 11.196142 10.458018 9.108382 8.476591 17 C 9.382603 9.832912 9.080110 7.739251 7.141677 18 H 9.143117 9.527656 8.762126 7.477609 6.966457 19 H 11.427909 11.899649 11.158155 9.839123 9.246262 20 H 12.274735 12.847764 12.141254 10.761289 10.050674 21 H 11.091272 11.701123 11.038097 9.657304 8.887958 22 H 8.736366 9.296290 8.626794 7.255440 6.502540 23 H 6.952637 7.283330 6.492025 5.175582 4.685150 24 H 6.706062 7.182671 6.494500 5.137039 4.427601 25 H 5.168333 5.163239 4.134402 2.782935 2.783035 26 H 4.013493 4.830258 4.602331 3.460953 2.168513 27 H 3.875116 3.400283 2.144165 1.086427 2.163360 28 H 3.398810 2.157757 1.086985 2.147589 3.415025 29 H 2.158428 1.086615 2.160054 3.405761 3.909368 30 H 1.086889 2.157031 3.400600 3.875657 3.419875 6 7 8 9 10 6 C 0.000000 7 H 1.087743 0.000000 8 C 2.476854 2.664669 0.000000 9 C 3.748488 4.004108 1.342530 0.000000 10 C 4.962957 4.973562 2.496220 1.484227 0.000000 11 C 5.829090 5.795509 3.426182 2.496392 1.342814 12 C 7.166804 7.012862 4.789297 3.894337 2.525534 13 C 7.790949 7.550709 5.426784 4.552729 3.068935 14 C 9.125591 8.827616 6.794058 5.940010 4.457389 15 C 9.855443 9.569173 7.536403 6.682675 5.247609 16 C 9.384206 9.163870 7.103433 6.263892 4.956697 17 C 8.087924 7.936845 5.804302 4.962351 3.751123 18 H 7.916539 7.835380 5.748756 4.968816 4.003816 19 H 10.140275 9.929414 7.923070 7.112647 5.885330 20 H 10.908025 10.588818 8.606451 7.762161 6.318435 21 H 9.714342 9.374336 7.427434 6.602474 5.127516 22 H 7.381267 7.136488 5.064259 4.227980 2.797496 23 H 5.738022 5.792194 3.499137 2.691732 2.086409 24 H 5.397269 5.316318 3.052304 2.197525 1.091574 25 H 4.161368 4.651136 2.108296 1.091828 2.198891 26 H 2.621086 2.343315 1.090416 2.087538 2.693653 27 H 3.400373 4.301876 2.769094 2.786503 4.214128 28 H 3.867455 4.955196 4.677732 5.118058 6.591921 29 H 3.403047 4.299093 5.379534 6.310317 7.755983 30 H 2.151417 2.472200 4.627938 5.881212 7.112855 11 12 13 14 15 11 C 0.000000 12 C 1.471390 0.000000 13 C 2.536098 1.407681 0.000000 14 C 3.804256 2.435400 1.391558 0.000000 15 C 4.294128 2.823670 2.421654 1.398363 0.000000 16 C 3.769235 2.440954 2.788603 2.411756 1.394887 17 C 2.475322 1.405967 2.409761 2.779813 2.416105 18 H 2.661339 2.154825 3.396355 3.867552 3.399503 19 H 4.626561 3.420324 3.875463 3.400311 2.156808 20 H 5.380670 3.910273 3.405857 2.160263 1.086607 21 H 4.680551 3.415421 2.147309 1.086992 2.157735 22 H 2.775494 2.164625 1.086211 2.142513 3.399327 23 H 1.090279 2.166801 3.463444 4.602196 4.826562 24 H 2.109490 2.790700 2.794587 4.149222 5.179281 25 H 3.054563 4.431463 5.124143 6.487930 7.192259 26 H 3.503232 4.691394 5.233585 6.537390 7.287247 27 H 4.999790 6.446125 7.230329 8.600786 9.248505 28 H 7.385926 8.849654 9.644458 11.023357 11.666343 29 H 8.604043 10.050161 10.784359 12.161173 12.847807 30 H 7.956881 9.281645 9.898825 11.213187 11.933489 16 17 18 19 20 16 C 0.000000 17 C 1.394177 0.000000 18 H 2.151349 1.087741 0.000000 19 H 1.086886 2.151506 2.471989 0.000000 20 H 2.158281 3.402915 4.298785 2.490512 0.000000 21 H 3.398424 3.866792 4.954532 4.301542 2.488732 22 H 3.874706 3.400496 4.302436 4.961587 4.293519 23 H 4.006395 2.613227 2.330972 4.667363 5.891462 24 H 5.182165 4.171143 4.658219 6.201272 6.195727 25 H 6.728431 5.420221 5.351798 7.537517 8.265731 26 H 6.919023 5.698060 5.716968 7.745503 8.325421 27 H 8.664276 7.301227 7.033394 9.383403 10.329930 28 H 11.035256 9.654017 9.294034 11.706543 12.751069 29 H 12.255197 10.886330 10.548799 12.939873 13.927106 30 H 11.442197 10.153496 9.924112 12.158530 12.973085 21 22 23 24 25 21 H 0.000000 22 H 2.457640 0.000000 23 H 5.564691 3.840146 0.000000 24 H 4.615037 2.161091 3.062447 0.000000 25 H 7.155587 4.819379 3.106283 2.849515 0.000000 26 H 7.133630 4.875739 3.677396 3.103837 3.062688 27 H 9.282865 6.917344 4.764243 4.850144 2.151788 28 H 11.690924 9.292038 7.062129 7.171294 4.600357 29 H 12.785115 10.375808 8.322087 8.255211 6.178606 30 H 11.776058 9.468690 7.802175 7.506613 6.187378 26 27 28 29 30 26 H 0.000000 27 H 3.831914 0.000000 28 H 5.563307 2.460069 0.000000 29 H 5.895529 4.294798 2.488588 0.000000 30 H 4.676676 4.961992 4.301820 2.490654 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.295159 -0.826906 -0.907322 2 6 0 -5.880775 0.213414 -0.185408 3 6 0 -5.074353 1.045678 0.597029 4 6 0 -3.699319 0.839570 0.659053 5 6 0 -3.092508 -0.207826 -0.058608 6 6 0 -3.917615 -1.031799 -0.844206 7 1 0 -3.467322 -1.844557 -1.409755 8 6 0 -1.646692 -0.476989 -0.025730 9 6 0 -0.724240 0.125188 0.741638 10 6 0 0.719806 -0.217421 0.724890 11 6 0 1.645540 0.469625 0.036317 12 6 0 3.092832 0.211694 -0.025396 13 6 0 3.723885 -0.841906 0.662547 14 6 0 5.098327 -1.036986 0.566178 15 6 0 5.881591 -0.185987 -0.219772 16 6 0 5.273064 0.863078 -0.908879 17 6 0 3.895885 1.056894 -0.811198 18 1 0 3.427809 1.876595 -1.351731 19 1 0 5.869631 1.532069 -1.523597 20 1 0 6.954555 -0.341446 -0.292529 21 1 0 5.562880 -1.857583 1.106883 22 1 0 3.135229 -1.515521 1.278648 23 1 0 1.308407 1.320017 -0.556880 24 1 0 1.020773 -1.072339 1.333222 25 1 0 -1.030264 0.902657 1.444476 26 1 0 -1.309831 -1.257802 -0.708271 27 1 0 -3.089237 1.502014 1.266746 28 1 0 -5.520496 1.861786 1.159576 29 1 0 -6.953823 0.378052 -0.232248 30 1 0 -5.909929 -1.479873 -1.521339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3928713 0.1447421 0.1433006 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9669520688 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001102 -0.000109 -0.000263 Ang= 0.13 deg. 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. 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) = -618.101395965 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000004075 0.000014030 0.000086031 2 6 -0.000018893 -0.000034704 -0.000073951 3 6 0.000193835 -0.000032502 -0.000010486 4 6 -0.000251335 -0.000092452 0.000272758 5 6 -0.000231263 -0.000119349 -0.000142044 6 6 0.000125778 0.000212854 0.000089484 7 1 0.000026948 -0.000011266 0.000002897 8 6 -0.000042705 0.000163879 -0.000178733 9 6 0.000348779 0.000135983 -0.000094735 10 6 0.000028188 0.000021325 0.000088321 11 6 -0.000026278 0.000020154 0.000007245 12 6 0.000047485 0.000035091 -0.000038533 13 6 0.000023729 0.000002881 0.000007046 14 6 -0.000002173 -0.000006196 0.000003617 15 6 -0.000000555 -0.000022156 0.000010474 16 6 -0.000006910 0.000001910 0.000009183 17 6 -0.000039346 -0.000014861 -0.000018265 18 1 0.000005947 0.000001057 0.000011528 19 1 -0.000002803 -0.000000752 0.000000898 20 1 -0.000002325 -0.000002378 -0.000002409 21 1 -0.000000578 -0.000000824 -0.000001633 22 1 0.000022097 0.000001724 -0.000006477 23 1 0.000020058 0.000005304 0.000008182 24 1 -0.000040668 0.000007203 0.000009515 25 1 0.000181587 -0.000137211 -0.000271141 26 1 -0.000003190 -0.000248450 0.000115249 27 1 -0.000320766 0.000071578 0.000103941 28 1 -0.000018941 0.000013052 0.000006313 29 1 -0.000004343 0.000020151 -0.000015073 30 1 -0.000007285 -0.000005076 0.000020798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348779 RMS 0.000100539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892554 RMS 0.000156203 Search for a saddle point. Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00875 0.00192 0.00872 0.01761 0.01805 Eigenvalues --- 0.01958 0.01997 0.02028 0.02048 0.02069 Eigenvalues --- 0.02083 0.02098 0.02124 0.02125 0.02129 Eigenvalues --- 0.02134 0.02139 0.02147 0.02149 0.02162 Eigenvalues --- 0.02164 0.02168 0.02169 0.02239 0.02249 Eigenvalues --- 0.02662 0.02759 0.14397 0.15970 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16023 Eigenvalues --- 0.16103 0.21596 0.21975 0.21994 0.21997 Eigenvalues --- 0.22000 0.22000 0.22002 0.22454 0.23373 Eigenvalues --- 0.23539 0.25002 0.25749 0.34423 0.34738 Eigenvalues --- 0.34745 0.34881 0.35076 0.35076 0.35163 Eigenvalues --- 0.35164 0.35175 0.35176 0.35216 0.35216 Eigenvalues --- 0.35268 0.35297 0.35413 0.36920 0.38430 Eigenvalues --- 0.41098 0.41173 0.41639 0.41704 0.44844 Eigenvalues --- 0.44914 0.45239 0.45285 0.46335 0.46345 Eigenvalues --- 0.46973 0.47003 0.53725 0.54239 Eigenvectors required to have negative eigenvalues: D36 D34 D35 D33 D42 1 -0.49395 -0.48868 -0.46805 -0.46278 0.13513 D44 D41 D43 D25 D27 1 0.12840 0.12717 0.12044 -0.06294 -0.04025 RFO step: Lambda0=2.093795567D-07 Lambda=-3.15900975D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03404577 RMS(Int)= 0.00031426 Iteration 2 RMS(Cart)= 0.00052159 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63640 -0.00015 0.00000 -0.00051 -0.00051 2.63590 R2 2.63452 0.00003 0.00000 0.00016 0.00016 2.63468 R3 2.05392 -0.00000 0.00000 -0.00001 -0.00001 2.05391 R4 2.64237 -0.00005 0.00000 0.00004 0.00004 2.64241 R5 2.05340 -0.00000 0.00000 -0.00001 -0.00001 2.05339 R6 2.63008 -0.00014 0.00000 -0.00044 -0.00044 2.62963 R7 2.05410 0.00001 0.00000 0.00002 0.00002 2.05413 R8 2.65928 0.00043 0.00000 0.00114 0.00114 2.66042 R9 2.05305 -0.00022 0.00000 -0.00063 -0.00063 2.05242 R10 2.65700 -0.00013 0.00000 -0.00031 -0.00031 2.65668 R11 2.77983 0.00061 0.00000 0.00155 0.00155 2.78138 R12 2.05554 -0.00000 0.00000 -0.00002 -0.00002 2.05552 R13 2.53701 0.00044 0.00000 0.00081 0.00081 2.53783 R14 2.06059 -0.00011 0.00000 -0.00039 -0.00039 2.06020 R15 2.80478 -0.00003 0.00000 0.00010 0.00010 2.80488 R16 2.06326 -0.00023 0.00000 -0.00073 -0.00073 2.06253 R17 2.53755 0.00004 0.00000 0.00005 0.00005 2.53760 R18 2.06278 -0.00002 0.00000 -0.00009 -0.00009 2.06268 R19 2.78052 0.00005 0.00000 0.00023 0.00023 2.78076 R20 2.06033 0.00000 0.00000 -0.00003 -0.00003 2.06030 R21 2.66013 0.00002 0.00000 0.00002 0.00002 2.66016 R22 2.65689 -0.00003 0.00000 -0.00010 -0.00010 2.65679 R23 2.62966 -0.00002 0.00000 -0.00001 -0.00001 2.62965 R24 2.05264 -0.00001 0.00000 -0.00004 -0.00004 2.05260 R25 2.64252 -0.00002 0.00000 -0.00004 -0.00004 2.64248 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05411 R27 2.63595 0.00001 0.00000 0.00002 0.00002 2.63597 R28 2.05339 -0.00000 0.00000 0.00001 0.00001 2.05340 R29 2.63461 -0.00001 0.00000 0.00002 0.00002 2.63463 R30 2.05392 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R31 2.05553 0.00000 0.00000 -0.00000 -0.00000 2.05553 A1 2.09547 0.00004 0.00000 0.00001 0.00001 2.09548 A2 2.09773 -0.00004 0.00000 -0.00017 -0.00017 2.09755 A3 2.08999 0.00000 0.00000 0.00016 0.00016 2.09015 A4 2.08438 -0.00003 0.00000 -0.00036 -0.00036 2.08402 A5 2.10040 0.00000 0.00000 0.00007 0.00007 2.10047 A6 2.09840 0.00003 0.00000 0.00029 0.00029 2.09869 A7 2.10201 0.00002 0.00000 0.00023 0.00023 2.10224 A8 2.09412 -0.00003 0.00000 -0.00021 -0.00021 2.09391 A9 2.08705 0.00001 0.00000 -0.00002 -0.00002 2.08703 A10 2.11008 0.00010 0.00000 0.00054 0.00054 2.11062 A11 2.08222 -0.00031 0.00000 -0.00242 -0.00242 2.07981 A12 2.09087 0.00021 0.00000 0.00188 0.00188 2.09275 A13 2.05791 -0.00029 0.00000 -0.00137 -0.00137 2.05654 A14 2.15150 0.00083 0.00000 0.00420 0.00420 2.15570 A15 2.07378 -0.00054 0.00000 -0.00283 -0.00283 2.07095 A16 2.11651 0.00016 0.00000 0.00095 0.00095 2.11745 A17 2.08900 -0.00005 0.00000 -0.00033 -0.00033 2.08867 A18 2.07768 -0.00011 0.00000 -0.00062 -0.00062 2.07706 A19 2.22185 0.00089 0.00000 0.00538 0.00538 2.22723 A20 2.00498 -0.00047 0.00000 -0.00313 -0.00313 2.00184 A21 2.05635 -0.00042 0.00000 -0.00224 -0.00224 2.05411 A22 2.16339 0.00003 0.00000 0.00006 0.00006 2.16344 A23 2.08835 0.00022 0.00000 0.00202 0.00202 2.09037 A24 2.03123 -0.00025 0.00000 -0.00207 -0.00207 2.02915 A25 2.16327 0.00004 0.00000 0.00002 0.00002 2.16329 A26 2.02946 -0.00005 0.00000 -0.00022 -0.00022 2.02924 A27 2.09026 0.00001 0.00000 0.00021 0.00021 2.09047 A28 2.22676 0.00002 0.00000 0.00010 0.00010 2.22686 A29 2.05431 0.00001 0.00000 -0.00003 -0.00003 2.05428 A30 2.00211 -0.00002 0.00000 -0.00008 -0.00008 2.00203 A31 2.15515 0.00003 0.00000 0.00007 0.00007 2.15522 A32 2.07132 -0.00003 0.00000 -0.00012 -0.00012 2.07119 A33 2.05672 0.00000 0.00000 0.00005 0.00005 2.05677 A34 2.11048 0.00001 0.00000 0.00001 0.00001 2.11049 A35 2.09256 0.00002 0.00000 0.00009 0.00009 2.09265 A36 2.08015 -0.00002 0.00000 -0.00011 -0.00011 2.08004 A37 2.10232 -0.00001 0.00000 -0.00005 -0.00005 2.10227 A38 2.08691 0.00001 0.00000 0.00004 0.00004 2.08695 A39 2.09396 0.00001 0.00000 0.00001 0.00001 2.09396 A40 2.08403 0.00000 0.00000 0.00003 0.00003 2.08406 A41 2.09863 -0.00000 0.00000 -0.00001 -0.00001 2.09862 A42 2.10052 0.00000 0.00000 -0.00001 -0.00001 2.10051 A43 2.09541 0.00000 0.00000 0.00002 0.00002 2.09543 A44 2.09771 0.00000 0.00000 -0.00003 -0.00003 2.09768 A45 2.09006 -0.00000 0.00000 0.00002 0.00002 2.09008 A46 2.11741 -0.00001 0.00000 -0.00005 -0.00005 2.11736 A47 2.07712 0.00000 0.00000 0.00003 0.00003 2.07716 A48 2.08865 0.00000 0.00000 0.00002 0.00002 2.08867 D1 0.00158 0.00001 0.00000 -0.00013 -0.00013 0.00145 D2 3.14024 -0.00001 0.00000 0.00045 0.00045 3.14069 D3 -3.13908 0.00001 0.00000 -0.00078 -0.00078 -3.13986 D4 -0.00042 -0.00001 0.00000 -0.00020 -0.00020 -0.00062 D5 0.00271 0.00001 0.00000 -0.00120 -0.00120 0.00151 D6 -3.14128 -0.00001 0.00000 -0.00040 -0.00041 3.14150 D7 -3.13982 0.00001 0.00000 -0.00055 -0.00055 -3.14037 D8 -0.00062 -0.00001 0.00000 0.00024 0.00024 -0.00038 D9 -0.00176 -0.00001 0.00000 0.00036 0.00036 -0.00140 D10 3.13669 -0.00003 0.00000 0.00128 0.00128 3.13797 D11 -3.14042 0.00002 0.00000 -0.00022 -0.00022 -3.14064 D12 -0.00197 -0.00001 0.00000 0.00070 0.00070 -0.00127 D13 -0.00234 -0.00001 0.00000 0.00074 0.00074 -0.00160 D14 3.13341 -0.00004 0.00000 0.00243 0.00243 3.13584 D15 -3.14080 0.00001 0.00000 -0.00018 -0.00018 -3.14098 D16 -0.00506 -0.00002 0.00000 0.00151 0.00151 -0.00354 D17 0.00642 0.00003 0.00000 -0.00200 -0.00200 0.00442 D18 -3.13618 -0.00000 0.00000 -0.00167 -0.00167 -3.13784 D19 -3.12930 0.00006 0.00000 -0.00369 -0.00369 -3.13299 D20 0.01130 0.00003 0.00000 -0.00336 -0.00336 0.00794 D21 -0.00662 -0.00003 0.00000 0.00224 0.00224 -0.00438 D22 3.13735 -0.00001 0.00000 0.00145 0.00145 3.13880 D23 3.13593 0.00000 0.00000 0.00192 0.00192 3.13784 D24 -0.00328 0.00002 0.00000 0.00113 0.00113 -0.00216 D25 0.10294 -0.00001 0.00000 -0.04652 -0.04652 0.05643 D26 -3.04035 -0.00010 0.00000 -0.04522 -0.04522 -3.08557 D27 -3.03966 -0.00005 0.00000 -0.04618 -0.04618 -3.08584 D28 0.10023 -0.00014 0.00000 -0.04488 -0.04488 0.05535 D29 3.12911 -0.00000 0.00000 0.00054 0.00054 3.12966 D30 0.01120 0.00005 0.00000 0.00047 0.00047 0.01167 D31 -0.01073 0.00008 0.00000 -0.00079 -0.00079 -0.01152 D32 -3.12865 0.00014 0.00000 -0.00086 -0.00086 -3.12951 D33 1.71399 0.00002 0.00000 0.00237 0.00237 1.71636 D34 -1.44869 0.00002 0.00000 0.00315 0.00315 -1.44554 D35 -1.45057 -0.00003 0.00000 0.00249 0.00249 -1.44808 D36 1.66993 -0.00003 0.00000 0.00328 0.00328 1.67321 D37 3.12872 -0.00002 0.00000 -0.00029 -0.00029 3.12843 D38 -0.01735 -0.00001 0.00000 -0.00145 -0.00145 -0.01881 D39 0.00892 -0.00002 0.00000 -0.00110 -0.00110 0.00782 D40 -3.13716 -0.00001 0.00000 -0.00226 -0.00226 -3.13942 D41 0.00143 -0.00002 0.00000 -0.01435 -0.01435 -0.01292 D42 -3.14072 -0.00002 0.00000 -0.01345 -0.01345 3.12902 D43 -3.13579 -0.00003 0.00000 -0.01321 -0.01321 3.13418 D44 0.00524 -0.00003 0.00000 -0.01232 -0.01232 -0.00707 D45 -3.14152 0.00001 0.00000 -0.00016 -0.00016 3.14151 D46 0.00028 0.00000 0.00000 -0.00127 -0.00127 -0.00099 D47 0.00063 -0.00000 0.00000 -0.00105 -0.00105 -0.00043 D48 -3.14076 -0.00001 0.00000 -0.00216 -0.00216 3.14027 D49 3.14140 -0.00001 0.00000 0.00014 0.00014 3.14154 D50 -0.00049 0.00000 0.00000 0.00005 0.00005 -0.00043 D51 -0.00072 0.00000 0.00000 0.00099 0.00099 0.00027 D52 3.14058 0.00001 0.00000 0.00090 0.00090 3.14148 D53 -0.00017 0.00000 0.00000 0.00052 0.00052 0.00035 D54 3.14150 0.00000 0.00000 -0.00003 -0.00003 3.14147 D55 3.14122 0.00001 0.00000 0.00162 0.00162 -3.14035 D56 -0.00029 0.00000 0.00000 0.00107 0.00107 0.00077 D57 -0.00022 -0.00000 0.00000 0.00012 0.00012 -0.00010 D58 3.14154 0.00000 0.00000 -0.00018 -0.00018 3.14135 D59 3.14129 0.00000 0.00000 0.00067 0.00067 -3.14122 D60 -0.00013 0.00000 0.00000 0.00037 0.00037 0.00024 D61 0.00013 -0.00000 0.00000 -0.00019 -0.00019 -0.00005 D62 -3.14136 -0.00000 0.00000 -0.00034 -0.00034 3.14148 D63 3.14156 -0.00000 0.00000 0.00011 0.00011 -3.14151 D64 0.00006 -0.00000 0.00000 -0.00003 -0.00003 0.00003 D65 0.00035 0.00000 0.00000 -0.00038 -0.00038 -0.00003 D66 -3.14095 -0.00001 0.00000 -0.00029 -0.00029 -3.14124 D67 -3.14134 0.00000 0.00000 -0.00023 -0.00023 -3.14157 D68 0.00055 -0.00001 0.00000 -0.00015 -0.00015 0.00040 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.150302 0.001800 NO RMS Displacement 0.034102 0.001200 NO Predicted change in Energy=-1.583792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038972 -0.144288 0.049763 2 6 0 -0.018646 -0.044702 1.440911 3 6 0 1.207007 0.078851 2.102541 4 6 0 2.397807 0.100914 1.382889 5 6 0 2.396765 -0.002059 -0.021171 6 6 0 1.155143 -0.122062 -0.669557 7 1 0 1.131906 -0.200254 -1.754229 8 6 0 3.621217 0.010386 -0.837804 9 6 0 4.892664 0.056706 -0.407900 10 6 0 6.072887 0.051046 -1.307968 11 6 0 6.740899 1.156409 -1.675602 12 6 0 7.923821 1.242311 -2.546616 13 6 0 8.546670 0.119459 -3.123560 14 6 0 9.664210 0.262536 -3.940288 15 6 0 10.191762 1.530455 -4.203784 16 6 0 9.587570 2.654335 -3.640241 17 6 0 8.467871 2.509025 -2.822371 18 1 0 8.001512 3.389745 -2.386457 19 1 0 9.987130 3.645873 -3.836508 20 1 0 11.064673 1.638222 -4.841856 21 1 0 10.127926 -0.619565 -4.374354 22 1 0 8.154824 -0.875263 -2.931754 23 1 0 6.380179 2.114684 -1.301085 24 1 0 6.405956 -0.926387 -1.661687 25 1 0 5.102128 0.079414 0.663015 26 1 0 3.451236 -0.022838 -1.914170 27 1 0 3.337584 0.203104 1.917652 28 1 0 1.233358 0.160507 3.186146 29 1 0 -0.946567 -0.060683 2.006088 30 1 0 -0.984650 -0.239167 -0.477495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394856 0.000000 3 C 2.411670 1.398301 0.000000 4 C 2.788412 2.421532 1.391543 0.000000 5 C 2.440916 2.823776 2.435615 1.407831 0.000000 6 C 1.394212 2.416162 2.779853 2.409661 1.405855 7 H 2.151389 3.399542 3.867585 3.396280 2.154679 8 C 3.769440 4.294668 3.805092 2.537007 1.471845 9 C 4.956903 5.248747 4.459470 3.071350 2.526366 10 C 6.263897 6.683732 5.942149 4.555152 3.895195 11 C 7.115852 7.539679 6.786712 5.415799 4.790688 12 C 8.489400 8.979953 8.251297 6.876091 6.202797 13 C 9.157117 9.707007 9.010241 7.623447 6.889189 14 C 10.499417 11.081941 10.395856 9.009048 8.261069 15 C 11.205594 11.772686 11.072611 9.695372 8.978020 16 C 10.682637 11.197424 10.480769 9.134796 8.477133 17 C 9.362457 9.834535 9.103882 7.767168 7.142171 18 H 9.114490 9.527177 8.790814 7.511716 6.965063 19 H 11.401366 11.899036 11.184208 9.869481 9.245423 20 H 12.263613 12.850889 12.158531 10.780785 10.052968 21 H 11.097951 11.709001 11.046301 9.665386 8.893952 22 H 8.749975 9.306752 8.632880 7.260324 6.510701 23 H 6.937813 7.288789 6.518512 5.207521 4.688963 24 H 6.714003 7.188811 6.496845 5.137125 4.429367 25 H 5.182376 5.181009 4.152614 2.798576 2.791727 26 H 4.006661 4.826709 4.602268 3.463470 2.166976 27 H 3.874380 3.398966 2.142191 1.086092 2.164779 28 H 3.398327 2.157655 1.086997 2.147377 3.415673 29 H 2.158223 1.086608 2.160244 3.405779 3.910381 30 H 1.086881 2.156678 3.400159 3.875268 3.420295 6 7 8 9 10 6 C 0.000000 7 H 1.087735 0.000000 8 C 2.475352 2.660991 0.000000 9 C 3.750931 4.002740 1.342959 0.000000 10 C 4.962029 4.967453 2.496677 1.484278 0.000000 11 C 5.817841 5.771267 3.427490 2.496475 1.342841 12 C 7.155408 6.988489 4.790624 3.894571 2.525731 13 C 7.791991 7.546921 5.431084 4.553077 3.069309 14 C 9.124134 8.820048 6.797556 5.940353 4.457739 15 C 9.842868 9.543410 7.537407 6.682897 5.247812 16 C 9.361579 9.121622 7.102218 6.264013 4.956774 17 C 8.064318 7.892877 5.802738 4.962424 3.751137 18 H 7.883736 7.776843 5.745031 4.968780 4.003703 19 H 10.110930 9.876415 7.920470 7.112739 5.885371 20 H 10.895203 10.562826 8.607399 7.762400 6.318656 21 H 9.720281 9.379193 7.432449 6.602884 5.127942 22 H 7.394618 7.152872 5.071745 4.228486 2.798069 23 H 5.718641 5.754012 3.500653 2.691794 2.086403 24 H 5.403915 5.324607 3.051410 2.197387 1.091525 25 H 4.170734 4.656602 2.109578 1.091444 2.197261 26 H 2.613608 2.331598 1.090211 2.086358 2.691838 27 H 3.400358 4.302375 2.776711 2.801410 4.231977 28 H 3.866835 4.954569 4.681515 5.130152 6.605307 29 H 3.402944 4.298780 5.381210 6.319631 7.763259 30 H 2.151585 2.472119 4.626673 5.885168 7.112154 11 12 13 14 15 11 C 0.000000 12 C 1.471513 0.000000 13 C 2.536269 1.407694 0.000000 14 C 3.804414 2.435413 1.391550 0.000000 15 C 4.294191 2.823613 2.421594 1.398341 0.000000 16 C 3.769235 2.440879 2.788553 2.411764 1.394897 17 C 2.475295 1.405915 2.409761 2.779870 2.416134 18 H 2.661249 2.154799 3.396364 3.867608 3.399535 19 H 4.626550 3.420259 3.875411 3.400296 2.156794 20 H 5.380737 3.910220 3.405806 2.160238 1.086610 21 H 4.680738 3.415448 2.147327 1.086990 2.157719 22 H 2.775751 2.164673 1.086188 2.142423 3.399214 23 H 1.090262 2.166844 3.463527 4.602250 4.826505 24 H 2.109602 2.791104 2.795268 4.149913 5.179832 25 H 3.051986 4.428997 5.119046 6.483559 7.189968 26 H 3.502774 4.690907 5.238924 6.541227 7.286271 27 H 5.040121 6.484074 7.249510 8.622366 9.285128 28 H 7.413597 8.876776 9.659120 11.039735 11.693623 29 H 8.610069 10.055282 10.792001 12.167681 12.851327 30 H 7.941486 9.264820 9.898300 11.208964 11.913395 16 17 18 19 20 16 C 0.000000 17 C 1.394185 0.000000 18 H 2.151368 1.087741 0.000000 19 H 1.086883 2.151521 2.472030 0.000000 20 H 2.158286 3.402939 4.298811 2.490479 0.000000 21 H 3.398431 3.866847 4.954588 4.301519 2.488705 22 H 3.874633 3.400495 4.302458 4.961511 4.293403 23 H 4.006274 2.613097 2.330779 4.667227 5.891397 24 H 5.182559 4.171419 4.658335 6.201630 6.196316 25 H 6.728108 5.420255 5.353877 7.538474 8.263500 26 H 6.913840 5.692258 5.707345 7.737748 8.324355 27 H 8.715563 7.355606 7.101567 9.443489 10.366215 28 H 11.073012 9.693090 9.342900 11.751339 12.778388 29 H 12.256443 10.888024 10.548365 12.939096 13.930201 30 H 11.408206 10.119346 9.877461 12.114308 12.952159 21 22 23 24 25 21 H 0.000000 22 H 2.457562 0.000000 23 H 5.564774 3.840342 0.000000 24 H 4.615817 2.161995 3.062484 0.000000 25 H 7.149987 4.811728 3.103777 2.848832 0.000000 26 H 7.140503 4.887315 3.677443 3.100084 3.062317 27 H 9.293808 6.919929 4.824084 4.847920 2.168646 28 H 11.699702 9.295601 7.102381 7.172070 4.619539 29 H 12.793232 10.386585 8.327714 8.262059 6.197595 30 H 11.782172 9.484619 7.775579 7.516359 6.200897 26 27 28 29 30 26 H 0.000000 27 H 3.840160 0.000000 28 H 5.564694 2.457368 0.000000 29 H 5.891564 4.293176 2.488682 0.000000 30 H 4.667753 4.961254 4.301345 2.490279 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.282638 -0.816716 -0.940076 2 6 0 -5.883696 0.202245 -0.201110 3 6 0 -5.092239 1.018914 0.612458 4 6 0 -3.717249 0.818664 0.687908 5 6 0 -3.093935 -0.207005 -0.047940 6 6 0 -3.904869 -1.015867 -0.863144 7 1 0 -3.442786 -1.812421 -1.442064 8 6 0 -1.646734 -0.472111 -0.007269 9 6 0 -0.721526 0.143829 0.746488 10 6 0 0.722147 -0.200715 0.733098 11 6 0 1.647516 0.473466 0.031389 12 6 0 3.094586 0.213111 -0.028216 13 6 0 3.728282 -0.818712 0.689679 14 6 0 5.102228 -1.017332 0.593573 15 6 0 5.882393 -0.191310 -0.221527 16 6 0 5.271315 0.836408 -0.939941 17 6 0 3.894609 1.033751 -0.842530 18 1 0 3.424573 1.836872 -1.405774 19 1 0 5.865567 1.486043 -1.577243 20 1 0 6.955016 -0.349319 -0.293876 21 1 0 5.568889 -1.820767 1.157726 22 1 0 3.142327 -1.471827 1.329914 23 1 0 1.310137 1.313189 -0.576651 24 1 0 1.022826 -1.046010 1.354785 25 1 0 -1.022820 0.935075 1.435256 26 1 0 -1.310000 -1.265334 -0.675077 27 1 0 -3.121752 1.468694 1.322288 28 1 0 -5.550567 1.817873 1.189660 29 1 0 -6.956960 0.362117 -0.258225 30 1 0 -5.885587 -1.457906 -1.577758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3873311 0.1444185 0.1433936 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.7473719189 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.003320 0.000163 -0.000319 Ang= 0.38 deg. 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. 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) = -618.101414239 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000004347 -0.000028922 -0.000037176 2 6 -0.000016723 0.000020803 0.000005800 3 6 -0.000008288 -0.000000215 -0.000002716 4 6 0.000054347 -0.000017523 -0.000113196 5 6 0.000162283 -0.000079460 0.000036278 6 6 -0.000062165 0.000067196 -0.000037513 7 1 -0.000015433 -0.000001846 -0.000007374 8 6 0.000004514 0.000008335 0.000159770 9 6 -0.000153045 0.000041889 -0.000019407 10 6 -0.000067901 -0.000013217 -0.000025364 11 6 0.000017926 -0.000011298 -0.000010980 12 6 -0.000006724 -0.000014469 0.000054535 13 6 0.000008291 0.000002393 -0.000001364 14 6 -0.000006050 -0.000001990 0.000007388 15 6 -0.000004170 0.000001919 -0.000012013 16 6 -0.000003848 0.000001821 0.000004980 17 6 0.000001010 0.000008132 -0.000024481 18 1 -0.000000634 0.000001541 0.000000274 19 1 -0.000002393 0.000001377 0.000003586 20 1 -0.000000451 -0.000000795 0.000003282 21 1 0.000000480 -0.000002989 0.000003896 22 1 -0.000002653 -0.000006741 0.000001618 23 1 0.000011606 0.000010800 0.000012372 24 1 -0.000005220 -0.000010441 -0.000041086 25 1 -0.000033892 0.000057424 0.000111997 26 1 -0.000019388 -0.000031177 -0.000049206 27 1 0.000115316 0.000000859 -0.000004619 28 1 0.000017908 -0.000004200 -0.000005059 29 1 0.000003114 0.000000454 0.000003896 30 1 0.000007834 0.000000340 -0.000018120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162283 RMS 0.000042404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318015 RMS 0.000054780 Search for a saddle point. Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00595 0.00049 0.00858 0.01761 0.01804 Eigenvalues --- 0.01955 0.02005 0.02022 0.02050 0.02070 Eigenvalues --- 0.02083 0.02094 0.02123 0.02125 0.02126 Eigenvalues --- 0.02131 0.02134 0.02142 0.02150 0.02159 Eigenvalues --- 0.02164 0.02165 0.02169 0.02170 0.02257 Eigenvalues --- 0.02656 0.02763 0.14254 0.15961 0.15981 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16019 Eigenvalues --- 0.16114 0.21401 0.21961 0.21992 0.21995 Eigenvalues --- 0.22000 0.22000 0.22003 0.22511 0.23377 Eigenvalues --- 0.23558 0.24997 0.25831 0.34288 0.34738 Eigenvalues --- 0.34745 0.34881 0.35076 0.35076 0.35163 Eigenvalues --- 0.35164 0.35175 0.35176 0.35216 0.35216 Eigenvalues --- 0.35266 0.35308 0.35345 0.36910 0.38462 Eigenvalues --- 0.41098 0.41176 0.41639 0.41712 0.44843 Eigenvalues --- 0.44924 0.45239 0.45286 0.46339 0.46345 Eigenvalues --- 0.46977 0.47004 0.53774 0.54271 Eigenvectors required to have negative eigenvalues: D36 D35 D34 D33 D41 1 0.51990 0.49537 0.49226 0.46774 -0.05536 D42 D19 D43 D44 D20 1 -0.05500 -0.04382 -0.04290 -0.04254 -0.03380 RFO step: Lambda0=4.162444056D-07 Lambda=-2.11390536D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07342616 RMS(Int)= 0.00149559 Iteration 2 RMS(Cart)= 0.00255013 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63590 0.00005 0.00000 -0.00001 -0.00001 2.63588 R2 2.63468 -0.00004 0.00000 -0.00012 -0.00012 2.63456 R3 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R4 2.64241 0.00005 0.00000 0.00065 0.00065 2.64305 R5 2.05339 -0.00000 0.00000 -0.00001 -0.00001 2.05338 R6 2.62963 0.00000 0.00000 -0.00042 -0.00041 2.62922 R7 2.05413 -0.00000 0.00000 -0.00004 -0.00004 2.05408 R8 2.66042 -0.00017 0.00000 -0.00058 -0.00058 2.65984 R9 2.05242 0.00010 0.00000 0.00064 0.00064 2.05306 R10 2.65668 0.00005 0.00000 0.00026 0.00026 2.65694 R11 2.78138 -0.00032 0.00000 -0.00258 -0.00258 2.77881 R12 2.05552 0.00001 0.00000 0.00007 0.00007 2.05560 R13 2.53783 -0.00021 0.00000 -0.00082 -0.00082 2.53701 R14 2.06020 0.00005 0.00000 0.00024 0.00024 2.06044 R15 2.80488 -0.00003 0.00000 -0.00114 -0.00114 2.80374 R16 2.06253 0.00010 0.00000 0.00076 0.00076 2.06329 R17 2.53760 -0.00001 0.00000 0.00007 0.00007 2.53767 R18 2.06268 0.00002 0.00000 0.00028 0.00028 2.06296 R19 2.78076 -0.00004 0.00000 -0.00045 -0.00045 2.78030 R20 2.06030 0.00001 0.00000 0.00008 0.00008 2.06037 R21 2.66016 -0.00000 0.00000 0.00002 0.00002 2.66018 R22 2.65679 0.00001 0.00000 0.00010 0.00010 2.65690 R23 2.62965 -0.00001 0.00000 -0.00006 -0.00006 2.62959 R24 2.05260 0.00001 0.00000 0.00006 0.00006 2.05266 R25 2.64248 0.00001 0.00000 0.00004 0.00004 2.64252 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63597 0.00000 0.00000 0.00004 0.00004 2.63601 R28 2.05340 -0.00000 0.00000 -0.00001 -0.00001 2.05338 R29 2.63463 -0.00001 0.00000 -0.00010 -0.00010 2.63453 R30 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R31 2.05553 0.00000 0.00000 0.00001 0.00001 2.05555 A1 2.09548 -0.00003 0.00000 -0.00038 -0.00038 2.09510 A2 2.09755 0.00003 0.00000 0.00048 0.00048 2.09803 A3 2.09015 -0.00001 0.00000 -0.00010 -0.00009 2.09005 A4 2.08402 0.00001 0.00000 -0.00003 -0.00003 2.08399 A5 2.10047 -0.00000 0.00000 -0.00004 -0.00005 2.10043 A6 2.09869 -0.00001 0.00000 0.00008 0.00008 2.09877 A7 2.10224 -0.00000 0.00000 0.00036 0.00036 2.10260 A8 2.09391 0.00002 0.00000 0.00025 0.00025 2.09415 A9 2.08703 -0.00002 0.00000 -0.00060 -0.00061 2.08643 A10 2.11062 -0.00005 0.00000 -0.00049 -0.00049 2.11012 A11 2.07981 0.00009 0.00000 -0.00017 -0.00017 2.07964 A12 2.09275 -0.00004 0.00000 0.00067 0.00067 2.09342 A13 2.05654 0.00011 0.00000 0.00047 0.00047 2.05701 A14 2.15570 -0.00025 0.00000 -0.00011 -0.00011 2.15559 A15 2.07095 0.00014 0.00000 -0.00037 -0.00037 2.07058 A16 2.11745 -0.00005 0.00000 0.00008 0.00008 2.11753 A17 2.08867 0.00001 0.00000 -0.00026 -0.00026 2.08841 A18 2.07706 0.00004 0.00000 0.00019 0.00019 2.07724 A19 2.22723 -0.00025 0.00000 0.00018 0.00018 2.22741 A20 2.00184 0.00011 0.00000 -0.00085 -0.00085 2.00099 A21 2.05411 0.00014 0.00000 0.00067 0.00067 2.05478 A22 2.16344 -0.00003 0.00000 0.00014 0.00014 2.16358 A23 2.09037 -0.00004 0.00000 -0.00003 -0.00003 2.09034 A24 2.02915 0.00007 0.00000 -0.00010 -0.00010 2.02906 A25 2.16329 -0.00000 0.00000 0.00024 0.00024 2.16353 A26 2.02924 0.00001 0.00000 0.00047 0.00047 2.02971 A27 2.09047 -0.00001 0.00000 -0.00070 -0.00070 2.08977 A28 2.22686 -0.00002 0.00000 -0.00018 -0.00018 2.22668 A29 2.05428 0.00002 0.00000 0.00006 0.00006 2.05434 A30 2.00203 0.00000 0.00000 0.00012 0.00012 2.00214 A31 2.15522 -0.00001 0.00000 0.00011 0.00011 2.15533 A32 2.07119 0.00001 0.00000 -0.00008 -0.00008 2.07112 A33 2.05677 0.00000 0.00000 -0.00003 -0.00003 2.05674 A34 2.11049 -0.00000 0.00000 -0.00001 -0.00001 2.11048 A35 2.09265 0.00000 0.00000 0.00006 0.00006 2.09272 A36 2.08004 0.00000 0.00000 -0.00005 -0.00006 2.07999 A37 2.10227 0.00000 0.00000 0.00003 0.00003 2.10230 A38 2.08695 -0.00000 0.00000 -0.00008 -0.00009 2.08686 A39 2.09396 0.00000 0.00000 0.00006 0.00006 2.09402 A40 2.08406 0.00000 0.00000 -0.00000 -0.00000 2.08405 A41 2.09862 -0.00000 0.00000 0.00001 0.00001 2.09863 A42 2.10051 -0.00000 0.00000 -0.00001 -0.00001 2.10050 A43 2.09543 -0.00000 0.00000 -0.00002 -0.00002 2.09540 A44 2.09768 0.00001 0.00000 0.00007 0.00007 2.09775 A45 2.09008 -0.00000 0.00000 -0.00004 -0.00004 2.09004 A46 2.11736 -0.00000 0.00000 0.00004 0.00004 2.11740 A47 2.07716 0.00000 0.00000 -0.00006 -0.00006 2.07709 A48 2.08867 -0.00000 0.00000 0.00003 0.00003 2.08870 D1 0.00145 -0.00001 0.00000 -0.00156 -0.00156 -0.00011 D2 3.14069 -0.00000 0.00000 0.00054 0.00054 3.14122 D3 -3.13986 -0.00000 0.00000 -0.00111 -0.00111 -3.14097 D4 -0.00062 0.00000 0.00000 0.00099 0.00099 0.00036 D5 0.00151 0.00001 0.00000 -0.00024 -0.00024 0.00126 D6 3.14150 0.00001 0.00000 0.00076 0.00076 -3.14093 D7 -3.14037 0.00000 0.00000 -0.00069 -0.00069 -3.14106 D8 -0.00038 -0.00000 0.00000 0.00031 0.00031 -0.00006 D9 -0.00140 0.00000 0.00000 0.00117 0.00117 -0.00023 D10 3.13797 0.00000 0.00000 0.00357 0.00357 3.14154 D11 -3.14064 -0.00000 0.00000 -0.00092 -0.00092 -3.14156 D12 -0.00127 0.00000 0.00000 0.00147 0.00147 0.00021 D13 -0.00160 -0.00000 0.00000 0.00102 0.00102 -0.00058 D14 3.13584 0.00000 0.00000 0.00485 0.00485 3.14069 D15 -3.14098 -0.00000 0.00000 -0.00136 -0.00136 3.14084 D16 -0.00354 -0.00000 0.00000 0.00247 0.00247 -0.00108 D17 0.00442 0.00000 0.00000 -0.00275 -0.00275 0.00167 D18 -3.13784 -0.00001 0.00000 -0.00586 -0.00586 3.13948 D19 -3.13299 0.00000 0.00000 -0.00660 -0.00660 -3.13959 D20 0.00794 -0.00001 0.00000 -0.00972 -0.00972 -0.00178 D21 -0.00438 -0.00001 0.00000 0.00236 0.00236 -0.00202 D22 3.13880 -0.00000 0.00000 0.00137 0.00137 3.14017 D23 3.13784 0.00001 0.00000 0.00532 0.00532 -3.14002 D24 -0.00216 0.00001 0.00000 0.00433 0.00433 0.00217 D25 0.05643 -0.00004 0.00000 -0.09251 -0.09251 -0.03609 D26 -3.08557 -0.00004 0.00000 -0.08937 -0.08938 3.10824 D27 -3.08584 -0.00005 0.00000 -0.09565 -0.09565 3.10170 D28 0.05535 -0.00006 0.00000 -0.09251 -0.09251 -0.03717 D29 3.12966 -0.00003 0.00000 -0.00367 -0.00367 3.12599 D30 0.01167 -0.00003 0.00000 -0.00421 -0.00421 0.00746 D31 -0.01152 -0.00002 0.00000 -0.00689 -0.00690 -0.01841 D32 -3.12951 -0.00002 0.00000 -0.00743 -0.00743 -3.13694 D33 1.71636 0.00004 0.00000 -0.00574 -0.00574 1.71063 D34 -1.44554 0.00003 0.00000 -0.00531 -0.00531 -1.45085 D35 -1.44808 0.00003 0.00000 -0.00522 -0.00522 -1.45330 D36 1.67321 0.00002 0.00000 -0.00479 -0.00479 1.66842 D37 3.12843 -0.00002 0.00000 -0.00192 -0.00192 3.12651 D38 -0.01881 -0.00001 0.00000 -0.00349 -0.00349 -0.02230 D39 0.00782 -0.00001 0.00000 -0.00238 -0.00238 0.00544 D40 -3.13942 -0.00000 0.00000 -0.00395 -0.00395 3.13982 D41 -0.01292 -0.00001 0.00000 -0.02727 -0.02727 -0.04018 D42 3.12902 -0.00001 0.00000 -0.02833 -0.02833 3.10069 D43 3.13418 -0.00002 0.00000 -0.02574 -0.02574 3.10844 D44 -0.00707 -0.00002 0.00000 -0.02680 -0.02680 -0.03387 D45 3.14151 -0.00000 0.00000 -0.00189 -0.00189 3.13962 D46 -0.00099 -0.00001 0.00000 -0.00388 -0.00388 -0.00487 D47 -0.00043 0.00000 0.00000 -0.00084 -0.00084 -0.00126 D48 3.14027 0.00000 0.00000 -0.00283 -0.00283 3.13744 D49 3.14154 0.00000 0.00000 0.00166 0.00166 -3.13999 D50 -0.00043 0.00000 0.00000 0.00125 0.00125 0.00081 D51 0.00027 -0.00000 0.00000 0.00066 0.00066 0.00093 D52 3.14148 -0.00000 0.00000 0.00025 0.00025 -3.14146 D53 0.00035 -0.00000 0.00000 0.00019 0.00019 0.00054 D54 3.14147 -0.00000 0.00000 -0.00087 -0.00087 3.14060 D55 -3.14035 -0.00000 0.00000 0.00217 0.00217 -3.13818 D56 0.00077 -0.00000 0.00000 0.00111 0.00111 0.00188 D57 -0.00010 0.00000 0.00000 0.00065 0.00065 0.00055 D58 3.14135 -0.00000 0.00000 -0.00044 -0.00044 3.14092 D59 -3.14122 0.00000 0.00000 0.00171 0.00171 -3.13951 D60 0.00024 -0.00000 0.00000 0.00063 0.00063 0.00086 D61 -0.00005 -0.00000 0.00000 -0.00082 -0.00082 -0.00088 D62 3.14148 -0.00000 0.00000 -0.00050 -0.00050 3.14098 D63 -3.14151 0.00000 0.00000 0.00027 0.00027 -3.14125 D64 0.00003 0.00000 0.00000 0.00059 0.00059 0.00061 D65 -0.00003 0.00000 0.00000 0.00016 0.00016 0.00013 D66 -3.14124 0.00000 0.00000 0.00058 0.00058 -3.14066 D67 -3.14157 0.00000 0.00000 -0.00016 -0.00016 3.14146 D68 0.00040 0.00000 0.00000 0.00026 0.00026 0.00066 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.329115 0.001800 NO RMS Displacement 0.073969 0.001200 NO Predicted change in Energy=-1.075971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037886 -0.055455 0.040305 2 6 0 -0.019373 -0.037806 1.434920 3 6 0 1.207909 -0.007590 2.105047 4 6 0 2.401742 0.004559 1.390627 5 6 0 2.402129 -0.013895 -0.016777 6 6 0 1.159427 -0.042836 -0.673794 7 1 0 1.137701 -0.056101 -1.761271 8 6 0 3.628232 0.000150 -0.828433 9 6 0 4.897052 0.069759 -0.395271 10 6 0 6.080248 0.059234 -1.290383 11 6 0 6.733443 1.164764 -1.683396 12 6 0 7.919483 1.245751 -2.550225 13 6 0 8.581298 0.116639 -3.068629 14 6 0 9.698631 0.255490 -3.886315 15 6 0 10.187267 1.525319 -4.209085 16 6 0 9.544762 2.655398 -3.703218 17 6 0 8.425225 2.514314 -2.884475 18 1 0 7.928519 3.399817 -2.494138 19 1 0 9.914060 3.648496 -3.945478 20 1 0 11.060401 1.629763 -4.847391 21 1 0 10.193282 -0.631473 -4.273827 22 1 0 8.221340 -0.879696 -2.828591 23 1 0 6.355333 2.126996 -1.337130 24 1 0 6.429320 -0.921539 -1.618990 25 1 0 5.102277 0.117250 0.676064 26 1 0 3.461642 -0.050382 -1.904786 27 1 0 3.342840 0.028944 1.932912 28 1 0 1.233373 0.006410 3.191633 29 1 0 -0.949592 -0.047182 1.996445 30 1 0 -0.984213 -0.078382 -0.493798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394850 0.000000 3 C 2.411940 1.398644 0.000000 4 C 2.789042 2.421891 1.391323 0.000000 5 C 2.441037 2.823414 2.434818 1.407525 0.000000 6 C 1.394151 2.415837 2.779487 2.409860 1.405993 7 H 2.151204 3.399234 3.867259 3.396460 2.154952 8 C 3.768053 4.292929 3.803069 2.535454 1.470481 9 C 4.955706 5.247133 4.457280 3.069243 2.524856 10 C 6.262224 6.681472 5.939116 4.552166 3.893068 11 C 7.093023 7.534627 6.801341 5.436849 4.788229 12 C 8.468985 8.975207 8.263635 6.893210 6.200505 13 C 9.164356 9.709652 9.008286 7.621315 6.892965 14 C 10.503085 11.083373 10.395094 9.008533 8.263463 15 C 11.185255 11.767483 11.083634 9.709989 8.975132 16 C 10.639071 11.185995 10.503836 9.164985 8.469485 17 C 9.315703 9.822512 9.129348 7.801136 7.133949 18 H 9.045768 9.509139 8.827770 7.560717 6.952103 19 H 11.342264 11.883207 11.214851 9.908947 9.234550 20 H 12.243427 12.845607 12.169179 10.794746 10.049981 21 H 11.118468 11.714972 11.037037 9.653946 8.899772 22 H 8.782070 9.316419 8.619140 7.242336 6.520669 23 H 6.894467 7.280626 6.549887 5.251313 4.685571 24 H 6.732616 7.189784 6.478186 5.112420 4.428224 25 H 5.182209 5.179885 4.150142 2.795745 2.790703 26 H 4.003761 4.824029 4.599989 3.462102 2.165289 27 H 3.875358 3.399548 2.142171 1.086431 2.165193 28 H 3.398647 2.158095 1.086975 2.146791 3.414718 29 H 2.158185 1.086603 2.160595 3.406043 3.910013 30 H 1.086888 2.156968 3.400647 3.875903 3.420383 6 7 8 9 10 6 C 0.000000 7 H 1.087774 0.000000 8 C 2.474017 2.660093 0.000000 9 C 3.749679 4.001814 1.342527 0.000000 10 C 4.960350 4.966266 2.495850 1.483675 0.000000 11 C 5.791998 5.727905 3.424853 2.496124 1.342877 12 C 7.133008 6.950528 4.788625 3.893826 2.525433 13 C 7.800309 7.559507 5.437362 4.552220 3.069316 14 C 9.128378 8.826234 6.801880 5.939448 4.457586 15 C 9.821369 9.507225 7.534977 6.682082 5.247459 16 C 9.315133 9.044449 7.093663 6.263326 4.956278 17 C 8.013610 7.808754 5.793054 4.961855 3.750662 18 H 7.809360 7.654780 5.729291 4.968332 4.003076 19 H 10.048554 9.773396 7.908099 7.112082 5.884764 20 H 10.874087 10.527404 8.604928 7.761563 6.318290 21 H 9.742549 9.415282 7.441073 6.601892 5.127871 22 H 7.430619 7.210785 5.086393 4.227695 2.798562 23 H 5.669711 5.671816 3.495616 2.691823 2.086503 24 H 5.425614 5.363810 3.052963 2.197272 1.091673 25 H 4.170588 4.657092 2.109510 1.091847 2.196977 26 H 2.610668 2.328375 1.090339 2.086498 2.691952 27 H 3.401082 4.303122 2.776204 2.799585 4.228943 28 H 3.866448 4.954222 4.679351 5.127615 6.601777 29 H 3.402669 4.298523 5.379466 6.318008 7.761006 30 H 2.151477 2.471741 4.625235 5.883955 7.110562 11 12 13 14 15 11 C 0.000000 12 C 1.471273 0.000000 13 C 2.536139 1.407705 0.000000 14 C 3.804204 2.435388 1.391518 0.000000 15 C 4.293950 2.823618 2.421603 1.398361 0.000000 16 C 3.768977 2.440907 2.788596 2.411796 1.394917 17 C 2.475077 1.405970 2.409796 2.779843 2.416090 18 H 2.661009 2.154815 3.396383 3.867589 3.399519 19 H 4.626258 3.420271 3.875453 3.400353 2.156852 20 H 5.380488 3.910217 3.405802 2.160257 1.086603 21 H 4.680522 3.415396 2.147246 1.086991 2.157772 22 H 2.775810 2.164747 1.086218 2.142385 3.399225 23 H 1.090302 2.166739 3.463313 4.602012 4.826371 24 H 2.109336 2.790149 2.794687 4.149042 5.178597 25 H 3.053693 4.429346 5.111390 6.477721 7.190582 26 H 3.497181 4.687100 5.252933 6.551339 7.281941 27 H 5.085663 6.521105 7.243241 8.620372 9.317159 28 H 7.440327 8.899942 9.653757 11.037208 11.715371 29 H 8.604596 10.050094 10.794428 12.168941 12.845661 30 H 7.907134 9.233527 9.907915 11.213554 11.881800 16 17 18 19 20 16 C 0.000000 17 C 1.394133 0.000000 18 H 2.151343 1.087748 0.000000 19 H 1.086883 2.151447 2.471964 0.000000 20 H 2.158291 3.402884 4.298788 2.490548 0.000000 21 H 3.398484 3.866820 4.954568 4.301617 2.488786 22 H 3.874701 3.400588 4.302538 4.961578 4.293390 23 H 4.006250 2.613187 2.331019 4.667224 5.891250 24 H 5.181164 4.170153 4.656994 6.200095 6.195048 25 H 6.734685 5.428199 5.367780 7.548616 8.264108 26 H 6.896372 5.672268 5.674874 7.712317 8.320033 27 H 8.782259 7.430675 7.210410 9.530875 10.396917 28 H 11.119141 9.743275 9.416378 11.813444 12.799674 29 H 12.244246 10.875286 10.529387 12.922207 13.924445 30 H 11.341659 10.048629 9.774252 12.023979 12.920691 21 22 23 24 25 21 H 0.000000 22 H 2.457412 0.000000 23 H 5.564458 3.840135 0.000000 24 H 4.615161 2.162457 3.062431 0.000000 25 H 7.140052 4.796359 3.108405 2.847349 0.000000 26 H 7.159958 4.918933 3.665605 3.106076 3.062771 27 H 9.267595 6.877304 4.916312 4.800603 2.164044 28 H 11.679895 9.266065 7.158286 7.141502 4.616144 29 H 12.799271 10.396156 8.318757 8.263426 6.196415 30 H 11.812320 9.530769 7.709983 7.545690 6.200984 26 27 28 29 30 26 H 0.000000 27 H 3.840356 0.000000 28 H 5.562544 2.456569 0.000000 29 H 5.888854 4.293577 2.489314 0.000000 30 H 4.664471 4.962240 4.302009 2.490679 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.262053 -0.781723 -0.998884 2 6 0 -5.880537 0.193861 -0.217014 3 6 0 -5.107423 0.966161 0.655942 4 6 0 -3.733572 0.765978 0.746718 5 6 0 -3.092818 -0.214475 -0.033840 6 6 0 -3.885228 -0.980538 -0.906796 7 1 0 -3.409260 -1.742652 -1.519894 8 6 0 -1.645968 -0.472584 0.014323 9 6 0 -0.722034 0.173628 0.743112 10 6 0 0.721561 -0.168898 0.743603 11 6 0 1.645408 0.474228 0.011338 12 6 0 3.092822 0.214627 -0.036039 13 6 0 3.733413 -0.759976 0.752267 14 6 0 5.107213 -0.962346 0.662586 15 6 0 5.880448 -0.197142 -0.216039 16 6 0 5.262646 0.774077 -1.003977 17 6 0 3.886086 0.975121 -0.913040 18 1 0 3.410662 1.733583 -1.531023 19 1 0 5.851471 1.376473 -1.690796 20 1 0 6.953058 -0.357609 -0.282856 21 1 0 5.579319 -1.720355 1.282334 22 1 0 3.153280 -1.363908 1.444063 23 1 0 1.305934 1.283132 -0.636112 24 1 0 1.024648 -0.985259 1.401967 25 1 0 -1.024605 0.991596 1.400006 26 1 0 -1.307746 -1.286937 -0.626984 27 1 0 -3.153539 1.378569 1.431281 28 1 0 -5.579595 1.729054 1.269589 29 1 0 -6.953230 0.353244 -0.285069 30 1 0 -5.850178 -1.388925 -1.682068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3815267 0.1440708 0.1439857 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8847487071 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999972 0.007448 0.000177 -0.000436 Ang= 0.86 deg. 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. 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) = -618.101418131 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000057069 0.000076710 0.000014800 2 6 0.000158770 0.000001473 0.000112774 3 6 -0.000317063 0.000054014 0.000059871 4 6 0.000109101 0.000057606 0.000140106 5 6 -0.000398965 0.000517926 0.000097227 6 6 -0.000041902 -0.000343362 0.000015970 7 1 0.000034800 0.000000289 0.000021670 8 6 0.000053121 -0.000395205 -0.000483779 9 6 0.000155488 -0.000152581 0.000403606 10 6 0.000313196 0.000020771 -0.000193094 11 6 -0.000063532 -0.000006726 0.000124877 12 6 -0.000025548 0.000033799 -0.000235134 13 6 0.000000109 -0.000013668 0.000055962 14 6 0.000025490 0.000013612 -0.000022322 15 6 0.000004641 0.000003908 0.000027509 16 6 -0.000014463 -0.000004968 -0.000055443 17 6 0.000034450 -0.000018963 0.000087423 18 1 0.000007356 -0.000001135 0.000005654 19 1 0.000005725 -0.000001570 -0.000000624 20 1 0.000005403 -0.000002257 0.000001795 21 1 -0.000001980 0.000003467 -0.000015241 22 1 0.000003029 0.000017922 0.000024291 23 1 0.000008180 -0.000027132 0.000011045 24 1 -0.000035168 0.000027780 0.000032936 25 1 -0.000068495 0.000143188 -0.000149255 26 1 0.000129529 0.000220195 0.000001132 27 1 -0.000089957 -0.000189324 -0.000150973 28 1 -0.000060828 -0.000003102 0.000018777 29 1 0.000016329 -0.000030759 0.000027468 30 1 -0.000003884 -0.000001911 0.000020973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517926 RMS 0.000140351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655526 RMS 0.000089622 Search for a saddle point. Step number 16 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00724 0.00051 0.00376 0.01761 0.01850 Eigenvalues --- 0.01966 0.02006 0.02033 0.02053 0.02070 Eigenvalues --- 0.02084 0.02091 0.02116 0.02125 0.02129 Eigenvalues --- 0.02132 0.02134 0.02144 0.02150 0.02162 Eigenvalues --- 0.02164 0.02167 0.02168 0.02180 0.02615 Eigenvalues --- 0.02755 0.02797 0.14232 0.15938 0.15977 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16020 Eigenvalues --- 0.16103 0.21341 0.21947 0.21987 0.21996 Eigenvalues --- 0.22000 0.22002 0.22003 0.22448 0.23378 Eigenvalues --- 0.23572 0.24995 0.25750 0.34387 0.34738 Eigenvalues --- 0.34746 0.34884 0.35076 0.35076 0.35162 Eigenvalues --- 0.35164 0.35175 0.35176 0.35215 0.35216 Eigenvalues --- 0.35264 0.35298 0.35404 0.36983 0.38616 Eigenvalues --- 0.41102 0.41214 0.41638 0.41726 0.44843 Eigenvalues --- 0.44941 0.45237 0.45286 0.46340 0.46345 Eigenvalues --- 0.46976 0.47005 0.53744 0.54309 Eigenvectors required to have negative eigenvalues: D36 D35 D34 D33 D41 1 0.49979 0.49141 0.49124 0.48286 -0.09569 D42 D43 D44 D40 D28 1 -0.09310 -0.08424 -0.08165 -0.01940 0.01821 RFO step: Lambda0=9.099652186D-08 Lambda=-9.57283463D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519367 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63588 0.00004 0.00000 0.00010 0.00010 2.63598 R2 2.63456 0.00005 0.00000 0.00003 0.00003 2.63459 R3 2.05392 -0.00001 0.00000 -0.00001 -0.00001 2.05391 R4 2.64305 -0.00026 0.00000 -0.00056 -0.00056 2.64250 R5 2.05338 0.00000 0.00000 0.00001 0.00001 2.05339 R6 2.62922 0.00021 0.00000 0.00044 0.00044 2.62966 R7 2.05408 0.00002 0.00000 0.00004 0.00004 2.05412 R8 2.65984 0.00016 0.00000 0.00031 0.00031 2.66015 R9 2.05306 -0.00016 0.00000 -0.00044 -0.00044 2.05262 R10 2.65694 -0.00003 0.00000 -0.00012 -0.00012 2.65682 R11 2.77881 0.00066 0.00000 0.00185 0.00185 2.78065 R12 2.05560 -0.00002 0.00000 -0.00006 -0.00006 2.05554 R13 2.53701 0.00037 0.00000 0.00060 0.00060 2.53761 R14 2.06044 -0.00003 0.00000 -0.00014 -0.00014 2.06031 R15 2.80374 0.00030 0.00000 0.00100 0.00100 2.80474 R16 2.06329 -0.00015 0.00000 -0.00050 -0.00050 2.06279 R17 2.53767 -0.00001 0.00000 -0.00007 -0.00007 2.53760 R18 2.06296 -0.00005 0.00000 -0.00017 -0.00017 2.06279 R19 2.78030 0.00011 0.00000 0.00034 0.00034 2.78065 R20 2.06037 -0.00002 0.00000 -0.00007 -0.00007 2.06030 R21 2.66018 -0.00001 0.00000 -0.00003 -0.00003 2.66014 R22 2.65690 -0.00001 0.00000 -0.00007 -0.00007 2.65683 R23 2.62959 0.00004 0.00000 0.00006 0.00006 2.62965 R24 2.05266 -0.00001 0.00000 -0.00004 -0.00004 2.05262 R25 2.64252 -0.00001 0.00000 -0.00002 -0.00002 2.64250 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63601 -0.00001 0.00000 -0.00003 -0.00003 2.63598 R28 2.05338 0.00000 0.00000 0.00001 0.00001 2.05339 R29 2.63453 0.00002 0.00000 0.00006 0.00006 2.63459 R30 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R31 2.05555 -0.00000 0.00000 -0.00001 -0.00001 2.05554 A1 2.09510 0.00009 0.00000 0.00031 0.00031 2.09541 A2 2.09803 -0.00007 0.00000 -0.00031 -0.00031 2.09772 A3 2.09005 -0.00002 0.00000 0.00000 0.00000 2.09005 A4 2.08399 0.00001 0.00000 0.00009 0.00009 2.08408 A5 2.10043 0.00003 0.00000 0.00009 0.00009 2.10052 A6 2.09877 -0.00004 0.00000 -0.00018 -0.00018 2.09859 A7 2.10260 -0.00006 0.00000 -0.00034 -0.00034 2.10226 A8 2.09415 -0.00003 0.00000 -0.00018 -0.00018 2.09398 A9 2.08643 0.00009 0.00000 0.00052 0.00052 2.08695 A10 2.11012 0.00010 0.00000 0.00034 0.00034 2.11047 A11 2.07964 0.00004 0.00000 0.00051 0.00051 2.08015 A12 2.09342 -0.00014 0.00000 -0.00085 -0.00085 2.09257 A13 2.05701 -0.00012 0.00000 -0.00022 -0.00022 2.05679 A14 2.15559 -0.00004 0.00000 -0.00042 -0.00042 2.15516 A15 2.07058 0.00016 0.00000 0.00065 0.00065 2.07123 A16 2.11753 -0.00001 0.00000 -0.00018 -0.00018 2.11735 A17 2.08841 0.00004 0.00000 0.00028 0.00028 2.08869 A18 2.07724 -0.00003 0.00000 -0.00010 -0.00010 2.07714 A19 2.22741 -0.00009 0.00000 -0.00070 -0.00070 2.22670 A20 2.00099 0.00018 0.00000 0.00121 0.00121 2.00220 A21 2.05478 -0.00009 0.00000 -0.00052 -0.00052 2.05426 A22 2.16358 0.00000 0.00000 -0.00032 -0.00032 2.16326 A23 2.09034 -0.00004 0.00000 -0.00006 -0.00006 2.09028 A24 2.02906 0.00004 0.00000 0.00044 0.00044 2.02950 A25 2.16353 -0.00002 0.00000 -0.00032 -0.00032 2.16321 A26 2.02971 -0.00002 0.00000 -0.00021 -0.00021 2.02951 A27 2.08977 0.00004 0.00000 0.00054 0.00054 2.09031 A28 2.22668 0.00002 0.00000 0.00009 0.00009 2.22677 A29 2.05434 -0.00002 0.00000 -0.00010 -0.00010 2.05425 A30 2.00214 0.00000 0.00000 0.00000 0.00000 2.00215 A31 2.15533 -0.00002 0.00000 -0.00012 -0.00012 2.15521 A32 2.07112 0.00002 0.00000 0.00006 0.00006 2.07117 A33 2.05674 0.00000 0.00000 0.00006 0.00006 2.05680 A34 2.11048 0.00000 0.00000 -0.00002 -0.00002 2.11046 A35 2.09272 -0.00002 0.00000 -0.00012 -0.00012 2.09260 A36 2.07999 0.00002 0.00000 0.00014 0.00014 2.08013 A37 2.10230 -0.00000 0.00000 -0.00003 -0.00003 2.10227 A38 2.08686 0.00001 0.00000 0.00007 0.00007 2.08694 A39 2.09402 -0.00001 0.00000 -0.00004 -0.00004 2.09398 A40 2.08405 0.00000 0.00000 0.00003 0.00003 2.08408 A41 2.09863 -0.00000 0.00000 -0.00004 -0.00004 2.09859 A42 2.10050 0.00000 0.00000 0.00001 0.00001 2.10051 A43 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A44 2.09775 -0.00001 0.00000 -0.00003 -0.00003 2.09772 A45 2.09004 0.00000 0.00000 0.00003 0.00003 2.09006 A46 2.11740 0.00000 0.00000 -0.00004 -0.00004 2.11736 A47 2.07709 0.00000 0.00000 0.00005 0.00005 2.07714 A48 2.08870 -0.00000 0.00000 -0.00001 -0.00001 2.08869 D1 -0.00011 -0.00000 0.00000 -0.00044 -0.00044 -0.00054 D2 3.14122 0.00003 0.00000 0.00091 0.00091 -3.14105 D3 -3.14097 -0.00003 0.00000 -0.00139 -0.00139 3.14083 D4 0.00036 0.00001 0.00000 -0.00004 -0.00004 0.00032 D5 0.00126 -0.00005 0.00000 -0.00188 -0.00188 -0.00062 D6 -3.14093 -0.00001 0.00000 -0.00016 -0.00016 -3.14109 D7 -3.14106 -0.00003 0.00000 -0.00093 -0.00093 3.14120 D8 -0.00006 0.00001 0.00000 0.00078 0.00078 0.00072 D9 -0.00023 0.00001 0.00000 0.00067 0.00067 0.00044 D10 3.14154 0.00005 0.00000 0.00184 0.00184 -3.13981 D11 -3.14156 -0.00002 0.00000 -0.00068 -0.00068 3.14094 D12 0.00021 0.00001 0.00000 0.00049 0.00049 0.00070 D13 -0.00058 0.00003 0.00000 0.00141 0.00141 0.00083 D14 3.14069 0.00009 0.00000 0.00423 0.00423 -3.13826 D15 3.14084 -0.00000 0.00000 0.00024 0.00024 3.14108 D16 -0.00108 0.00006 0.00000 0.00307 0.00307 0.00199 D17 0.00167 -0.00008 0.00000 -0.00361 -0.00361 -0.00194 D18 3.13948 0.00003 0.00000 0.00070 0.00070 3.14018 D19 -3.13959 -0.00014 0.00000 -0.00645 -0.00645 3.13714 D20 -0.00178 -0.00004 0.00000 -0.00215 -0.00215 -0.00393 D21 -0.00202 0.00009 0.00000 0.00385 0.00385 0.00183 D22 3.14017 0.00005 0.00000 0.00215 0.00215 -3.14087 D23 -3.14002 -0.00001 0.00000 -0.00024 -0.00024 -3.14026 D24 0.00217 -0.00005 0.00000 -0.00194 -0.00194 0.00023 D25 -0.03609 -0.00009 0.00000 -0.00051 -0.00051 -0.03660 D26 3.10824 0.00004 0.00000 0.00414 0.00414 3.11238 D27 3.10170 0.00002 0.00000 0.00382 0.00382 3.10552 D28 -0.03717 0.00015 0.00000 0.00848 0.00848 -0.02868 D29 3.12599 0.00008 0.00000 0.00270 0.00270 3.12869 D30 0.00746 -0.00002 0.00000 -0.00076 -0.00076 0.00670 D31 -0.01841 -0.00006 0.00000 -0.00207 -0.00207 -0.02049 D32 -3.13694 -0.00015 0.00000 -0.00554 -0.00554 3.14071 D33 1.71063 -0.00005 0.00000 -0.00281 -0.00281 1.70781 D34 -1.45085 -0.00003 0.00000 -0.00199 -0.00199 -1.45284 D35 -1.45330 0.00004 0.00000 0.00054 0.00054 -1.45276 D36 1.66842 0.00007 0.00000 0.00135 0.00135 1.66977 D37 3.12651 0.00006 0.00000 0.00226 0.00226 3.12876 D38 -0.02230 0.00004 0.00000 0.00211 0.00211 -0.02018 D39 0.00544 0.00003 0.00000 0.00142 0.00142 0.00686 D40 3.13982 0.00001 0.00000 0.00128 0.00128 3.14110 D41 -0.04018 -0.00002 0.00000 0.00640 0.00640 -0.03379 D42 3.10069 0.00001 0.00000 0.00755 0.00755 3.10824 D43 3.10844 -0.00000 0.00000 0.00654 0.00654 3.11498 D44 -0.03387 0.00003 0.00000 0.00769 0.00769 -0.02618 D45 3.13962 0.00001 0.00000 0.00067 0.00067 3.14029 D46 -0.00487 0.00001 0.00000 0.00121 0.00121 -0.00365 D47 -0.00126 -0.00002 0.00000 -0.00047 -0.00047 -0.00173 D48 3.13744 -0.00002 0.00000 0.00007 0.00007 3.13751 D49 -3.13999 -0.00000 0.00000 -0.00040 -0.00040 -3.14039 D50 0.00081 -0.00001 0.00000 -0.00062 -0.00062 0.00019 D51 0.00093 0.00003 0.00000 0.00068 0.00068 0.00161 D52 -3.14146 0.00002 0.00000 0.00047 0.00047 -3.14099 D53 0.00054 0.00001 0.00000 0.00021 0.00021 0.00075 D54 3.14060 0.00001 0.00000 0.00053 0.00053 3.14113 D55 -3.13818 0.00001 0.00000 -0.00032 -0.00032 -3.13850 D56 0.00188 0.00001 0.00000 -0.00001 -0.00001 0.00187 D57 0.00055 -0.00000 0.00000 -0.00015 -0.00015 0.00040 D58 3.14092 -0.00000 0.00000 0.00009 0.00009 3.14101 D59 -3.13951 -0.00000 0.00000 -0.00046 -0.00046 -3.13997 D60 0.00086 -0.00000 0.00000 -0.00022 -0.00022 0.00064 D61 -0.00088 0.00001 0.00000 0.00035 0.00035 -0.00052 D62 3.14098 -0.00001 0.00000 -0.00010 -0.00010 3.14089 D63 -3.14125 0.00001 0.00000 0.00011 0.00011 -3.14113 D64 0.00061 -0.00001 0.00000 -0.00034 -0.00034 0.00027 D65 0.00013 -0.00002 0.00000 -0.00064 -0.00064 -0.00051 D66 -3.14066 -0.00001 0.00000 -0.00042 -0.00042 -3.14108 D67 3.14146 -0.00001 0.00000 -0.00018 -0.00018 3.14127 D68 0.00066 0.00000 0.00000 0.00003 0.00003 0.00069 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.020773 0.001800 NO RMS Displacement 0.005191 0.001200 NO Predicted change in Energy=-4.740908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037759 -0.059020 0.039786 2 6 0 -0.019751 -0.034949 1.434364 3 6 0 1.206962 -0.001140 2.104746 4 6 0 2.401045 0.009022 1.390264 5 6 0 2.402019 -0.013375 -0.017249 6 6 0 1.159584 -0.048660 -0.674328 7 1 0 1.138220 -0.067093 -1.761706 8 6 0 3.629633 -0.002413 -0.828440 9 6 0 4.898102 0.068144 -0.393425 10 6 0 6.082703 0.057622 -1.287556 11 6 0 6.733605 1.163651 -1.682831 12 6 0 7.918984 1.245507 -2.550791 13 6 0 8.577944 0.116925 -3.073914 14 6 0 9.695144 0.256436 -3.891724 15 6 0 10.186556 1.526410 -4.209639 16 6 0 9.546924 2.655943 -3.698982 17 6 0 8.427666 2.514192 -2.879922 18 1 0 7.933446 3.399280 -2.485520 19 1 0 9.918503 3.649120 -3.937401 20 1 0 11.059509 1.631358 -4.848117 21 1 0 10.187345 -0.630070 -4.283386 22 1 0 8.215487 -0.879431 -2.837848 23 1 0 6.353896 2.125689 -1.337892 24 1 0 6.433601 -0.923305 -1.613441 25 1 0 5.101536 0.119688 0.677792 26 1 0 3.465082 -0.051695 -1.905091 27 1 0 3.342222 0.032256 1.931995 28 1 0 1.231778 0.016130 3.191319 29 1 0 -0.950094 -0.043399 1.995706 30 1 0 -0.984024 -0.086107 -0.494219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394901 0.000000 3 C 2.411791 1.398349 0.000000 4 C 2.788581 2.421597 1.391554 0.000000 5 C 2.440871 2.823582 2.435400 1.407691 0.000000 6 C 1.394165 2.416112 2.779884 2.409791 1.405931 7 H 2.151364 3.399528 3.867626 3.396386 2.154810 8 C 3.769189 4.294106 3.804329 2.536179 1.471458 9 C 4.956467 5.247544 4.457598 3.069256 2.525586 10 C 6.263824 6.682616 5.940035 4.552767 3.894375 11 C 7.093215 7.534013 6.800460 5.435821 4.787713 12 C 8.468921 8.974661 8.263134 6.892638 6.200042 13 C 9.162774 9.709171 9.009097 7.621982 6.892186 14 C 10.501699 11.082928 10.395828 9.009133 8.262810 15 C 11.185160 11.766958 11.083229 9.709560 8.974747 16 C 10.640280 11.185411 10.502300 9.163525 8.469362 17 C 9.317163 9.821916 9.127561 7.799393 7.133857 18 H 9.048597 9.508562 8.824907 7.557976 6.952357 19 H 11.344402 11.882639 11.212622 9.906891 9.234663 20 H 12.243297 12.845083 12.168814 10.794368 10.049606 21 H 11.116144 11.714590 11.038616 9.655319 8.898963 22 H 8.778947 9.315797 8.620908 7.243894 6.519374 23 H 6.893780 7.278540 6.547220 5.248633 4.683698 24 H 6.734883 7.191943 6.480205 5.113999 4.430515 25 H 5.181827 5.179179 4.149518 2.795087 2.790731 26 H 4.006556 4.826624 4.602223 3.463412 2.166915 27 H 3.874668 3.399267 2.142497 1.086198 2.164628 28 H 3.398460 2.157737 1.086994 2.147332 3.415442 29 H 2.158291 1.086607 2.160224 3.405796 3.910185 30 H 1.086883 2.156820 3.400332 3.875438 3.420245 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 C 2.475284 2.661260 0.000000 9 C 3.750876 4.003398 1.342844 0.000000 10 C 4.962302 4.968730 2.496386 1.484203 0.000000 11 C 5.792796 5.729684 3.424081 2.496352 1.342838 12 C 7.133405 6.951570 4.787727 3.894373 2.525621 13 C 7.798558 7.556801 5.435272 4.552871 3.069336 14 C 9.126911 8.823978 6.800083 5.940131 4.457684 15 C 9.821685 9.508102 7.534125 6.682647 5.247620 16 C 9.317236 9.048440 7.093744 6.263781 4.956518 17 C 8.016101 7.813416 5.793358 4.962221 3.750895 18 H 7.813700 7.662555 5.730640 4.968565 4.003379 19 H 10.051859 9.779430 7.908806 7.112494 5.885057 20 H 10.874350 10.528183 8.604073 7.762142 6.318452 21 H 9.739805 9.410763 7.438695 6.602680 5.127963 22 H 7.426760 7.204559 5.083004 4.228255 2.798257 23 H 5.670008 5.673728 3.494277 2.691625 2.086380 24 H 5.427909 5.366204 3.053933 2.197537 1.091581 25 H 4.170798 4.657672 2.109536 1.091581 2.197529 26 H 2.613448 2.331326 1.090267 2.086394 2.691698 27 H 3.400496 4.302432 2.775574 2.798148 4.228048 28 H 3.866864 4.954608 4.680653 5.127868 6.602538 29 H 3.402918 4.298810 5.380649 6.318369 7.762103 30 H 2.151487 2.472005 4.626504 5.885012 7.112572 11 12 13 14 15 11 C 0.000000 12 C 1.471455 0.000000 13 C 2.536205 1.407688 0.000000 14 C 3.804335 2.435387 1.391550 0.000000 15 C 4.294092 2.823573 2.421601 1.398352 0.000000 16 C 3.769160 2.440873 2.788592 2.411795 1.394900 17 C 2.475244 1.405932 2.409793 2.779875 2.416103 18 H 2.661196 2.154810 3.396386 3.867617 3.399520 19 H 4.626469 3.420251 3.875449 3.400335 2.156818 20 H 5.380635 3.910178 3.405799 2.160229 1.086608 21 H 4.680667 3.415426 2.147322 1.086993 2.157741 22 H 2.775648 2.164643 1.086199 2.142483 3.399264 23 H 1.090265 2.166874 3.463423 4.602185 4.826525 24 H 2.109551 2.790831 2.795222 4.149702 5.179384 25 H 3.053858 4.430489 5.114755 6.480773 7.191890 26 H 3.494239 4.683685 5.247470 6.546398 7.278706 27 H 5.084142 6.520284 7.244245 8.621228 9.316495 28 H 7.439371 8.899546 9.655540 11.038832 11.715083 29 H 8.603943 10.049500 10.793992 12.168518 12.845060 30 H 7.908002 9.233972 9.905922 11.211825 11.882189 16 17 18 19 20 16 C 0.000000 17 C 1.394163 0.000000 18 H 2.151360 1.087744 0.000000 19 H 1.086883 2.151492 2.472009 0.000000 20 H 2.158286 3.402908 4.298801 2.490514 0.000000 21 H 3.398463 3.866854 4.954598 4.301564 2.488705 22 H 3.874680 3.400509 4.302447 4.961557 4.293449 23 H 4.006413 2.613295 2.331107 4.667409 5.891421 24 H 5.182015 4.170930 4.657768 6.201000 6.195842 25 H 6.734257 5.427165 5.364884 7.547189 8.265487 26 H 6.894792 5.671095 5.675597 7.711871 8.316814 27 H 8.780089 7.428075 7.206290 9.527801 10.396325 28 H 11.116947 9.740692 9.411936 11.810015 12.799445 29 H 12.243501 10.874530 10.528566 12.921411 13.923839 30 H 11.344171 10.051520 9.779288 12.027989 12.921022 21 22 23 24 25 21 H 0.000000 22 H 2.457638 0.000000 23 H 5.564663 3.840069 0.000000 24 H 4.615753 2.162455 3.062458 0.000000 25 H 7.144290 4.801526 3.107319 2.848155 0.000000 26 H 7.153993 4.911367 3.661689 3.107550 3.062456 27 H 9.269592 6.879774 4.913736 4.799983 2.162372 28 H 11.682934 9.269578 7.155423 7.143334 4.615578 29 H 12.798973 10.395675 8.316616 8.265539 6.195621 30 H 11.809029 9.526435 7.710311 7.548161 6.200807 26 27 28 29 30 26 H 0.000000 27 H 3.839970 0.000000 28 H 5.564678 2.457668 0.000000 29 H 5.891525 4.293456 2.488695 0.000000 30 H 4.667579 4.961545 4.301561 2.490522 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.262269 -0.782181 -0.998350 2 6 0 -5.880181 0.195785 -0.218915 3 6 0 -5.107120 0.968513 0.653237 4 6 0 -3.733326 0.766784 0.744989 5 6 0 -3.092620 -0.214432 -0.034952 6 6 0 -3.885759 -0.982752 -0.905157 7 1 0 -3.410322 -1.746788 -1.516220 8 6 0 -1.645136 -0.474077 0.015653 9 6 0 -0.722205 0.172239 0.746204 10 6 0 0.722177 -0.169257 0.746994 11 6 0 1.645105 0.473890 0.013660 12 6 0 3.092595 0.214092 -0.035898 13 6 0 3.732956 -0.765938 0.745807 14 6 0 5.106800 -0.967734 0.655024 15 6 0 5.880243 -0.196323 -0.217960 16 6 0 5.262654 0.780366 -0.999247 17 6 0 3.886087 0.980992 -0.907035 18 1 0 3.410895 1.744020 -1.519546 19 1 0 5.851711 1.387645 -1.681550 20 1 0 6.952853 -0.356426 -0.285711 21 1 0 5.578750 -1.730332 1.269240 22 1 0 3.152466 -1.374869 1.432876 23 1 0 1.304783 1.282919 -0.633127 24 1 0 1.025618 -0.984999 1.405810 25 1 0 -1.025663 0.990908 1.401371 26 1 0 -1.304794 -1.285747 -0.627807 27 1 0 -3.153149 1.376586 1.431546 28 1 0 -5.579347 1.732010 1.266123 29 1 0 -6.952759 0.355796 -0.287382 30 1 0 -5.851035 -1.390531 -1.679950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3795847 0.1441051 0.1439629 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8432058741 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001213 -0.000002 0.000004 Ang= -0.14 deg. 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. 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) = -618.101422839 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000001105 0.000000315 -0.000000849 2 6 -0.000000016 -0.000000520 -0.000002197 3 6 0.000002045 -0.000001573 -0.000000991 4 6 0.000000168 0.000002838 -0.000003587 5 6 -0.000003333 -0.000001813 0.000008858 6 6 0.000002178 0.000000274 -0.000001802 7 1 -0.000000241 -0.000000431 0.000000033 8 6 0.000010364 0.000005358 -0.000002457 9 6 -0.000007688 -0.000000465 0.000003939 10 6 0.000002265 -0.000000405 -0.000006765 11 6 -0.000007192 0.000000228 -0.000000378 12 6 0.000002468 -0.000001684 -0.000003121 13 6 -0.000000996 0.000000635 0.000002893 14 6 0.000001072 0.000000912 -0.000000841 15 6 0.000000186 0.000000563 0.000000710 16 6 -0.000000181 0.000000233 -0.000002151 17 6 -0.000000093 0.000000412 0.000001389 18 1 0.000000550 -0.000000290 0.000000523 19 1 0.000000546 0.000000058 0.000000114 20 1 0.000000345 0.000000410 0.000000175 21 1 0.000000000 0.000000503 -0.000000016 22 1 0.000000767 0.000000398 0.000001170 23 1 0.000001643 -0.000001061 0.000001459 24 1 -0.000000527 0.000001037 0.000001895 25 1 0.000001219 -0.000001622 -0.000001503 26 1 -0.000002058 -0.000001344 0.000002869 27 1 -0.000001223 -0.000003091 0.000002074 28 1 0.000000675 0.000000713 -0.000001056 29 1 -0.000001087 0.000000522 -0.000000868 30 1 -0.000000755 -0.000001108 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010364 RMS 0.000002478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009794 RMS 0.000002023 Search for a saddle point. Step number 17 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00721 0.00055 0.00358 0.01761 0.01851 Eigenvalues --- 0.01965 0.02004 0.02029 0.02052 0.02070 Eigenvalues --- 0.02084 0.02088 0.02116 0.02125 0.02129 Eigenvalues --- 0.02132 0.02134 0.02144 0.02151 0.02161 Eigenvalues --- 0.02164 0.02166 0.02168 0.02184 0.02613 Eigenvalues --- 0.02753 0.02798 0.14212 0.15937 0.15973 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16020 Eigenvalues --- 0.16094 0.21333 0.21943 0.21985 0.21996 Eigenvalues --- 0.22000 0.22001 0.22003 0.22397 0.23369 Eigenvalues --- 0.23553 0.24995 0.25701 0.34386 0.34738 Eigenvalues --- 0.34745 0.34885 0.35076 0.35076 0.35162 Eigenvalues --- 0.35164 0.35175 0.35176 0.35215 0.35216 Eigenvalues --- 0.35265 0.35295 0.35433 0.36994 0.38533 Eigenvalues --- 0.41103 0.41219 0.41638 0.41726 0.44842 Eigenvalues --- 0.44941 0.45235 0.45285 0.46339 0.46345 Eigenvalues --- 0.46974 0.47005 0.53728 0.54300 Eigenvectors required to have negative eigenvalues: D36 D34 D35 D33 D42 1 0.50193 0.49851 0.49570 0.49229 -0.05476 D41 D44 D43 D40 D46 1 -0.05291 -0.04715 -0.04530 -0.01508 -0.00994 RFO step: Lambda0=7.966230358D-10 Lambda=-1.36579278D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149565 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63598 -0.00000 0.00000 -0.00001 -0.00001 2.63598 R2 2.63459 -0.00000 0.00000 0.00000 0.00000 2.63459 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.64250 0.00000 0.00000 0.00000 0.00000 2.64250 R5 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R6 2.62966 -0.00000 0.00000 -0.00000 -0.00000 2.62965 R7 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R8 2.66015 -0.00000 0.00000 -0.00000 -0.00000 2.66015 R9 2.05262 0.00000 0.00000 -0.00000 -0.00000 2.05261 R10 2.65682 0.00000 0.00000 0.00000 0.00000 2.65683 R11 2.78065 0.00000 0.00000 0.00001 0.00001 2.78067 R12 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 R13 2.53761 -0.00001 0.00000 -0.00000 -0.00000 2.53760 R14 2.06031 -0.00000 0.00000 -0.00001 -0.00001 2.06030 R15 2.80474 0.00000 0.00000 0.00001 0.00001 2.80475 R16 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R17 2.53760 -0.00000 0.00000 -0.00000 -0.00000 2.53759 R18 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R19 2.78065 0.00000 0.00000 0.00001 0.00001 2.78066 R20 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06030 R21 2.66014 -0.00000 0.00000 -0.00000 -0.00000 2.66014 R22 2.65683 0.00000 0.00000 0.00000 0.00000 2.65683 R23 2.62965 0.00000 0.00000 0.00000 0.00000 2.62965 R24 2.05262 -0.00000 0.00000 -0.00000 -0.00000 2.05262 R25 2.64250 -0.00000 0.00000 -0.00000 -0.00000 2.64250 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63598 -0.00000 0.00000 -0.00000 -0.00000 2.63598 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63459 0.00000 0.00000 0.00000 0.00000 2.63459 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 A1 2.09541 -0.00000 0.00000 -0.00001 -0.00001 2.09541 A2 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A3 2.09005 0.00000 0.00000 0.00001 0.00001 2.09006 A4 2.08408 0.00000 0.00000 -0.00000 -0.00000 2.08408 A5 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A6 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A7 2.10226 0.00000 0.00000 0.00001 0.00001 2.10227 A8 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09397 A9 2.08695 -0.00000 0.00000 -0.00001 -0.00001 2.08694 A10 2.11047 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A11 2.08015 -0.00000 0.00000 -0.00002 -0.00002 2.08012 A12 2.09257 0.00000 0.00000 0.00002 0.00002 2.09259 A13 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05679 A14 2.15516 0.00001 0.00000 0.00005 0.00005 2.15522 A15 2.07123 -0.00001 0.00000 -0.00005 -0.00005 2.07118 A16 2.11735 0.00000 0.00000 0.00001 0.00001 2.11736 A17 2.08869 -0.00000 0.00000 -0.00001 -0.00001 2.08868 A18 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A19 2.22670 0.00001 0.00000 0.00007 0.00007 2.22677 A20 2.00220 -0.00001 0.00000 -0.00005 -0.00005 2.00215 A21 2.05426 -0.00000 0.00000 -0.00002 -0.00002 2.05424 A22 2.16326 -0.00001 0.00000 -0.00002 -0.00002 2.16323 A23 2.09028 0.00000 0.00000 0.00003 0.00003 2.09031 A24 2.02950 0.00000 0.00000 -0.00001 -0.00001 2.02949 A25 2.16321 -0.00000 0.00000 -0.00000 -0.00000 2.16321 A26 2.02951 -0.00000 0.00000 -0.00000 -0.00000 2.02951 A27 2.09031 0.00000 0.00000 0.00000 0.00000 2.09032 A28 2.22677 0.00000 0.00000 0.00000 0.00000 2.22677 A29 2.05425 -0.00000 0.00000 0.00000 0.00000 2.05425 A30 2.00215 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A31 2.15521 0.00000 0.00000 0.00000 0.00000 2.15521 A32 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A33 2.05680 -0.00000 0.00000 -0.00000 -0.00000 2.05680 A34 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A35 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A36 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A37 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A38 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A39 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A40 2.08408 -0.00000 0.00000 -0.00000 -0.00000 2.08408 A41 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A42 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A43 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A44 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A45 2.09006 0.00000 0.00000 0.00000 0.00000 2.09007 A46 2.11736 0.00000 0.00000 0.00000 0.00000 2.11736 A47 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A48 2.08869 -0.00000 0.00000 -0.00000 -0.00000 2.08869 D1 -0.00054 -0.00000 0.00000 -0.00005 -0.00005 -0.00059 D2 -3.14105 -0.00000 0.00000 0.00002 0.00002 -3.14103 D3 3.14083 -0.00000 0.00000 -0.00006 -0.00006 3.14077 D4 0.00032 -0.00000 0.00000 0.00001 0.00001 0.00033 D5 -0.00062 0.00000 0.00000 -0.00004 -0.00004 -0.00066 D6 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D7 3.14120 0.00000 0.00000 -0.00003 -0.00003 3.14117 D8 0.00072 0.00000 0.00000 0.00001 0.00001 0.00073 D9 0.00044 0.00000 0.00000 0.00005 0.00005 0.00048 D10 -3.13981 0.00000 0.00000 0.00010 0.00010 -3.13971 D11 3.14094 0.00000 0.00000 -0.00002 -0.00002 3.14092 D12 0.00070 0.00000 0.00000 0.00003 0.00003 0.00073 D13 0.00083 0.00000 0.00000 0.00004 0.00004 0.00087 D14 -3.13826 0.00000 0.00000 0.00017 0.00017 -3.13809 D15 3.14108 0.00000 0.00000 -0.00002 -0.00002 3.14107 D16 0.00199 0.00000 0.00000 0.00011 0.00011 0.00210 D17 -0.00194 -0.00000 0.00000 -0.00012 -0.00012 -0.00206 D18 3.14018 -0.00000 0.00000 -0.00009 -0.00009 3.14009 D19 3.13714 -0.00000 0.00000 -0.00025 -0.00025 3.13689 D20 -0.00393 -0.00000 0.00000 -0.00022 -0.00022 -0.00415 D21 0.00183 0.00000 0.00000 0.00012 0.00012 0.00196 D22 -3.14087 0.00000 0.00000 0.00008 0.00008 -3.14078 D23 -3.14026 0.00000 0.00000 0.00009 0.00009 -3.14016 D24 0.00023 0.00000 0.00000 0.00005 0.00005 0.00028 D25 -0.03660 -0.00000 0.00000 -0.00181 -0.00181 -0.03841 D26 3.11238 -0.00000 0.00000 -0.00167 -0.00167 3.11071 D27 3.10552 -0.00000 0.00000 -0.00177 -0.00177 3.10375 D28 -0.02868 -0.00000 0.00000 -0.00164 -0.00164 -0.03032 D29 3.12869 -0.00000 0.00000 0.00002 0.00002 3.12871 D30 0.00670 -0.00000 0.00000 -0.00008 -0.00008 0.00662 D31 -0.02049 0.00000 0.00000 -0.00012 -0.00012 -0.02060 D32 3.14071 0.00000 0.00000 -0.00022 -0.00022 3.14049 D33 1.70781 -0.00000 0.00000 0.00002 0.00002 1.70783 D34 -1.45284 -0.00000 0.00000 0.00006 0.00006 -1.45278 D35 -1.45276 -0.00000 0.00000 0.00012 0.00012 -1.45264 D36 1.66977 -0.00000 0.00000 0.00016 0.00016 1.66992 D37 3.12876 -0.00000 0.00000 -0.00004 -0.00004 3.12872 D38 -0.02018 -0.00000 0.00000 -0.00006 -0.00006 -0.02024 D39 0.00686 -0.00000 0.00000 -0.00008 -0.00008 0.00678 D40 3.14110 0.00000 0.00000 -0.00010 -0.00010 3.14100 D41 -0.03379 -0.00000 0.00000 -0.00091 -0.00091 -0.03470 D42 3.10824 -0.00000 0.00000 -0.00087 -0.00087 3.10737 D43 3.11498 -0.00000 0.00000 -0.00089 -0.00089 3.11408 D44 -0.02618 -0.00000 0.00000 -0.00085 -0.00085 -0.02703 D45 3.14029 -0.00000 0.00000 -0.00005 -0.00005 3.14025 D46 -0.00365 -0.00000 0.00000 -0.00011 -0.00011 -0.00376 D47 -0.00173 -0.00000 0.00000 -0.00009 -0.00009 -0.00182 D48 3.13751 -0.00000 0.00000 -0.00015 -0.00015 3.13736 D49 -3.14039 0.00000 0.00000 0.00006 0.00006 -3.14033 D50 0.00019 0.00000 0.00000 0.00002 0.00002 0.00022 D51 0.00161 0.00000 0.00000 0.00010 0.00010 0.00171 D52 -3.14099 0.00000 0.00000 0.00006 0.00006 -3.14093 D53 0.00075 0.00000 0.00000 0.00003 0.00003 0.00078 D54 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D55 -3.13850 0.00000 0.00000 0.00009 0.00009 -3.13841 D56 0.00187 0.00000 0.00000 0.00006 0.00006 0.00193 D57 0.00040 0.00000 0.00000 0.00002 0.00002 0.00042 D58 3.14101 -0.00000 0.00000 -0.00002 -0.00002 3.14099 D59 -3.13997 0.00000 0.00000 0.00005 0.00005 -3.13992 D60 0.00064 -0.00000 0.00000 0.00002 0.00002 0.00065 D61 -0.00052 0.00000 0.00000 -0.00001 -0.00001 -0.00053 D62 3.14089 -0.00000 0.00000 -0.00004 -0.00004 3.14085 D63 -3.14113 0.00000 0.00000 0.00003 0.00003 -3.14110 D64 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D65 -0.00051 -0.00000 0.00000 -0.00005 -0.00005 -0.00056 D66 -3.14108 -0.00000 0.00000 -0.00001 -0.00001 -3.14110 D67 3.14127 -0.00000 0.00000 -0.00003 -0.00003 3.14124 D68 0.00069 0.00000 0.00000 0.00001 0.00001 0.00071 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.006656 0.001800 NO RMS Displacement 0.001496 0.001200 NO Predicted change in Energy=-6.430652D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037709 -0.057209 0.039611 2 6 0 -0.019849 -0.034730 1.434213 3 6 0 1.206814 -0.002799 2.104781 4 6 0 2.400996 0.007134 1.390462 5 6 0 2.402122 -0.013567 -0.017076 6 6 0 1.159734 -0.047079 -0.674340 7 1 0 1.138488 -0.064265 -1.761740 8 6 0 3.629807 -0.002638 -0.828173 9 6 0 4.898256 0.068267 -0.393162 10 6 0 6.082855 0.057695 -1.287303 11 6 0 6.733571 1.163723 -1.682880 12 6 0 7.918963 1.245540 -2.550837 13 6 0 8.578769 0.116897 -3.072757 14 6 0 9.695902 0.256376 -3.890668 15 6 0 10.186417 1.526376 -4.209861 16 6 0 9.545975 2.655970 -3.700357 17 6 0 8.426795 2.514250 -2.881183 18 1 0 7.931946 3.399384 -2.487675 19 1 0 9.916873 3.649166 -3.939749 20 1 0 11.059329 1.631298 -4.848400 21 1 0 10.188770 -0.630177 -4.281384 22 1 0 8.217066 -0.879478 -2.835618 23 1 0 6.353675 2.125794 -1.338245 24 1 0 6.433886 -0.923261 -1.612954 25 1 0 5.101694 0.120248 0.678031 26 1 0 3.465296 -0.052144 -1.904816 27 1 0 3.342114 0.028734 1.932360 28 1 0 1.231516 0.013124 3.191376 29 1 0 -0.950269 -0.043029 1.995432 30 1 0 -0.983933 -0.082882 -0.494537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394898 0.000000 3 C 2.411789 1.398350 0.000000 4 C 2.788587 2.421603 1.391553 0.000000 5 C 2.440879 2.823585 2.435396 1.407691 0.000000 6 C 1.394165 2.416106 2.779872 2.409788 1.405932 7 H 2.151361 3.399520 3.867613 3.396381 2.154807 8 C 3.769178 4.294114 3.804355 2.536221 1.471465 9 C 4.956489 5.247634 4.457747 3.069423 2.525633 10 C 6.263801 6.682678 5.940173 4.552918 3.894400 11 C 7.092805 7.534007 6.800896 5.436390 4.787731 12 C 8.468541 8.974656 8.263538 6.893145 6.200067 13 C 9.163015 9.709378 9.009270 7.622155 6.892400 14 C 10.501838 11.083092 10.396018 9.009335 8.262979 15 C 11.184744 11.766924 11.083607 9.710020 8.974749 16 C 10.639346 11.185199 10.502870 9.164251 8.469216 17 C 9.316183 9.821698 9.128170 7.800182 7.133699 18 H 9.047132 9.508176 8.825695 7.559016 6.952054 19 H 11.343114 11.882299 11.213310 9.907773 9.234418 20 H 12.242874 12.845041 12.169184 10.794816 10.049603 21 H 11.116661 11.714885 11.038670 9.655332 8.899237 22 H 8.779771 9.316214 8.620890 7.243791 6.519782 23 H 6.893023 7.278475 6.547939 5.249593 4.683708 24 H 6.735173 7.192038 6.480052 5.113741 4.430518 25 H 5.181943 5.179386 4.149801 2.795376 2.790837 26 H 4.006477 4.826557 4.602178 3.463395 2.166885 27 H 3.874672 3.399261 2.142481 1.086196 2.164642 28 H 3.398456 2.157736 1.086993 2.147327 3.415435 29 H 2.158288 1.086608 2.160228 3.405801 3.910189 30 H 1.086883 2.156816 3.400330 3.875445 3.420255 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 C 2.475258 2.661206 0.000000 9 C 3.750854 4.003302 1.342842 0.000000 10 C 4.962239 4.968575 2.496374 1.484208 0.000000 11 C 5.792310 5.728799 3.424073 2.496354 1.342837 12 C 7.132971 6.950763 4.787731 3.894381 2.525626 13 C 7.798806 7.557075 5.435501 4.552886 3.069355 14 C 9.127049 8.824085 6.800255 5.940147 4.457701 15 C 9.821236 9.507285 7.534111 6.682659 5.247627 16 C 9.316238 9.046754 7.093565 6.263788 4.956517 17 C 8.015032 7.811614 5.793157 4.962225 3.750890 18 H 7.812116 7.659956 5.730279 4.968562 4.003364 19 H 10.050504 9.777186 7.908526 7.112500 5.885052 20 H 10.873901 10.527369 8.604055 7.762155 6.318460 21 H 9.740342 9.411508 7.438983 6.602699 5.127985 22 H 7.427648 7.205835 5.083466 4.228276 2.798291 23 H 5.669142 5.672203 3.494260 2.691625 2.086378 24 H 5.428201 5.366680 3.053896 2.197540 1.091580 25 H 4.170846 4.657632 2.109551 1.091578 2.197527 26 H 2.613372 2.331234 1.090264 2.086378 2.691655 27 H 3.400501 4.302440 2.775661 2.798426 4.228324 28 H 3.866851 4.954595 4.680687 5.128054 6.602730 29 H 3.402912 4.298802 5.380658 6.318466 7.762173 30 H 2.151493 2.472007 4.626484 5.885004 7.112505 11 12 13 14 15 11 C 0.000000 12 C 1.471460 0.000000 13 C 2.536209 1.407686 0.000000 14 C 3.804341 2.435386 1.391553 0.000000 15 C 4.294100 2.823576 2.421604 1.398352 0.000000 16 C 3.769168 2.440876 2.788594 2.411793 1.394899 17 C 2.475249 1.405933 2.409792 2.779872 2.416102 18 H 2.661198 2.154810 3.396384 3.867613 3.399518 19 H 4.626478 3.420255 3.875452 3.400333 2.156816 20 H 5.380644 3.910180 3.405803 2.160230 1.086608 21 H 4.680673 3.415425 2.147324 1.086993 2.157739 22 H 2.775650 2.164640 1.086198 2.142487 3.399267 23 H 1.090264 2.166876 3.463415 4.602181 4.826530 24 H 2.109551 2.790838 2.795260 4.149732 5.179395 25 H 3.053811 4.430448 5.114535 6.480609 7.191876 26 H 3.494169 4.683639 5.247883 6.546698 7.278628 27 H 5.085287 6.521289 7.244413 8.621491 9.317419 28 H 7.440085 8.900214 9.655685 11.039038 11.715737 29 H 8.603931 10.049490 10.794197 12.168680 12.845017 30 H 7.907342 9.233343 9.906180 11.211944 11.881501 16 17 18 19 20 16 C 0.000000 17 C 1.394164 0.000000 18 H 2.151360 1.087744 0.000000 19 H 1.086883 2.151495 2.472013 0.000000 20 H 2.158286 3.402908 4.298800 2.490511 0.000000 21 H 3.398461 3.866851 4.954595 4.301560 2.488704 22 H 3.874682 3.400507 4.302443 4.961559 4.293453 23 H 4.006425 2.613309 2.331129 4.667427 5.891426 24 H 5.182011 4.170920 4.657745 6.200990 6.195854 25 H 6.734374 5.427296 5.365142 7.547391 8.265478 26 H 6.894382 5.670639 5.674834 7.711259 8.316731 27 H 8.781672 7.429803 7.208644 9.529778 10.397227 28 H 11.118041 9.741850 9.413509 11.811401 12.800094 29 H 12.243273 10.874299 10.528162 12.921048 13.923788 30 H 11.342731 10.050024 9.777100 12.026024 12.920321 21 22 23 24 25 21 H 0.000000 22 H 2.457642 0.000000 23 H 5.564656 3.840054 0.000000 24 H 4.615796 2.162535 3.062456 0.000000 25 H 7.144037 4.801117 3.107255 2.848202 0.000000 26 H 7.154531 4.912250 3.661578 3.107500 3.062453 27 H 9.269384 6.879217 4.915690 4.799437 2.162831 28 H 11.682824 9.269267 7.156630 7.143043 4.615914 29 H 12.799272 10.396092 8.316537 8.265652 6.195843 30 H 11.809701 9.527519 7.709123 7.548585 6.200890 26 27 28 29 30 26 H 0.000000 27 H 3.840004 0.000000 28 H 5.564639 2.457639 0.000000 29 H 5.891454 4.293446 2.488698 0.000000 30 H 4.667491 4.961549 4.301557 2.490516 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.261829 -0.781895 -0.999228 2 6 0 -5.880166 0.195500 -0.219421 3 6 0 -5.107557 0.967696 0.653605 4 6 0 -3.733783 0.766046 0.745814 5 6 0 -3.092632 -0.214526 -0.034569 6 6 0 -3.885338 -0.982387 -0.905576 7 1 0 -3.409566 -1.745977 -1.516934 8 6 0 -1.645128 -0.474039 0.016347 9 6 0 -0.722186 0.173054 0.746191 10 6 0 0.722200 -0.168446 0.747274 11 6 0 1.645098 0.473949 0.013243 12 6 0 3.092598 0.214131 -0.036075 13 6 0 3.733156 -0.764339 0.747419 14 6 0 5.106989 -0.966272 0.656735 15 6 0 5.880226 -0.196537 -0.217908 16 6 0 5.262449 0.778634 -1.000939 17 6 0 3.885897 0.979410 -0.908814 18 1 0 3.410559 1.741256 -1.522680 19 1 0 5.851352 1.384626 -1.684519 20 1 0 6.952829 -0.356730 -0.285565 21 1 0 5.579095 -1.727643 1.272351 22 1 0 3.152840 -1.371891 1.435853 23 1 0 1.304743 1.282275 -0.634401 24 1 0 1.025659 -0.983536 1.406885 25 1 0 -1.025589 0.992469 1.400446 26 1 0 -1.304760 -1.286300 -0.626348 27 1 0 -3.154012 1.375330 1.433171 28 1 0 -5.580132 1.730681 1.266858 29 1 0 -6.952734 0.355436 -0.288225 30 1 0 -5.850249 -1.389864 -1.681468 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3794017 0.1440954 0.1439726 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8410869795 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000354 0.000004 -0.000011 Ang= 0.04 deg. 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) = -618.101422846 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000686 0.000001086 -0.000002877 2 6 0.000001233 -0.000001196 0.000001229 3 6 -0.000002313 -0.000000534 -0.000000190 4 6 0.000004096 0.000003302 -0.000004699 5 6 -0.000000529 -0.000001460 0.000005583 6 6 -0.000001070 -0.000001877 -0.000001963 7 1 -0.000000269 0.000000038 -0.000000131 8 6 0.000003123 0.000002056 -0.000001371 9 6 -0.000005618 0.000000516 0.000005211 10 6 0.000000609 -0.000001802 -0.000004973 11 6 -0.000000616 0.000000432 0.000001483 12 6 0.000001029 -0.000000245 -0.000000793 13 6 -0.000000612 0.000000056 0.000000674 14 6 0.000000460 0.000000414 -0.000000339 15 6 0.000000013 -0.000000072 0.000000590 16 6 -0.000000517 0.000000364 0.000000270 17 6 -0.000000682 0.000000463 -0.000000421 18 1 0.000000087 0.000000093 0.000000276 19 1 0.000000164 0.000000154 0.000000351 20 1 -0.000000011 0.000000241 0.000000052 21 1 0.000000093 0.000000211 0.000000120 22 1 0.000000294 0.000000069 0.000001147 23 1 -0.000000066 -0.000000074 0.000000437 24 1 0.000000094 0.000000256 0.000000021 25 1 -0.000002533 -0.000000295 0.000002419 26 1 -0.000000598 0.000000845 -0.000000319 27 1 0.000003745 -0.000002919 -0.000000785 28 1 0.000000451 0.000000543 -0.000000448 29 1 -0.000000506 0.000000360 -0.000000513 30 1 -0.000000237 -0.000001025 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011015 RMS 0.000001991 Search for a saddle point. Step number 18 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00718 0.00039 0.00332 0.01761 0.01853 Eigenvalues --- 0.01961 0.01997 0.02025 0.02051 0.02069 Eigenvalues --- 0.02083 0.02084 0.02114 0.02125 0.02128 Eigenvalues --- 0.02132 0.02134 0.02144 0.02151 0.02158 Eigenvalues --- 0.02164 0.02166 0.02168 0.02187 0.02610 Eigenvalues --- 0.02749 0.02796 0.14188 0.15936 0.15968 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16020 Eigenvalues --- 0.16089 0.21319 0.21939 0.21983 0.21995 Eigenvalues --- 0.22000 0.22001 0.22003 0.22364 0.23363 Eigenvalues --- 0.23542 0.24995 0.25672 0.34371 0.34737 Eigenvalues --- 0.34745 0.34885 0.35076 0.35076 0.35162 Eigenvalues --- 0.35164 0.35175 0.35175 0.35215 0.35216 Eigenvalues --- 0.35265 0.35292 0.35442 0.37002 0.38518 Eigenvalues --- 0.41104 0.41221 0.41638 0.41728 0.44842 Eigenvalues --- 0.44940 0.45233 0.45285 0.46337 0.46344 Eigenvalues --- 0.46973 0.47005 0.53724 0.54298 Eigenvectors required to have negative eigenvalues: D36 D34 D35 D33 D42 1 0.50169 0.49895 0.49556 0.49281 -0.05129 D41 D44 D43 D26 D25 1 -0.04914 -0.04386 -0.04171 0.01795 0.01747 RFO step: Lambda0=6.415132141D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074520 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63598 0.00000 0.00000 0.00001 0.00001 2.63598 R2 2.63459 -0.00000 0.00000 -0.00000 -0.00000 2.63459 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.64250 0.00000 0.00000 0.00000 0.00000 2.64250 R5 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R6 2.62965 0.00000 0.00000 0.00000 0.00000 2.62966 R7 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R8 2.66015 -0.00001 0.00000 -0.00002 -0.00002 2.66013 R9 2.05261 0.00000 0.00000 0.00001 0.00001 2.05262 R10 2.65683 0.00000 0.00000 0.00000 0.00000 2.65683 R11 2.78067 -0.00001 0.00000 -0.00002 -0.00002 2.78065 R12 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 R13 2.53760 -0.00001 0.00000 -0.00001 -0.00001 2.53759 R14 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 R15 2.80475 0.00000 0.00000 0.00000 0.00000 2.80475 R16 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R17 2.53759 -0.00000 0.00000 -0.00000 -0.00000 2.53759 R18 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R19 2.78066 -0.00000 0.00000 -0.00000 -0.00000 2.78065 R20 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 R21 2.66014 -0.00000 0.00000 -0.00000 -0.00000 2.66014 R22 2.65683 -0.00000 0.00000 -0.00000 -0.00000 2.65683 R23 2.62965 0.00000 0.00000 0.00000 0.00000 2.62965 R24 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R25 2.64250 -0.00000 0.00000 -0.00000 -0.00000 2.64250 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63598 0.00000 0.00000 0.00000 0.00000 2.63598 R28 2.05339 0.00000 0.00000 -0.00000 -0.00000 2.05339 R29 2.63459 -0.00000 0.00000 -0.00000 -0.00000 2.63459 R30 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R31 2.05554 -0.00000 0.00000 0.00000 0.00000 2.05554 A1 2.09541 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A2 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09771 A3 2.09006 0.00000 0.00000 0.00000 0.00000 2.09007 A4 2.08408 0.00000 0.00000 0.00001 0.00001 2.08408 A5 2.10052 -0.00000 0.00000 -0.00001 -0.00001 2.10051 A6 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A7 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A8 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A9 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A10 2.11046 -0.00000 0.00000 -0.00001 -0.00001 2.11045 A11 2.08012 0.00000 0.00000 0.00002 0.00002 2.08015 A12 2.09259 -0.00000 0.00000 -0.00001 -0.00001 2.09258 A13 2.05679 0.00001 0.00000 0.00002 0.00002 2.05681 A14 2.15522 -0.00001 0.00000 -0.00004 -0.00004 2.15518 A15 2.07118 0.00000 0.00000 0.00002 0.00002 2.07120 A16 2.11736 -0.00000 0.00000 -0.00001 -0.00001 2.11735 A17 2.08868 0.00000 0.00000 0.00001 0.00001 2.08869 A18 2.07714 0.00000 0.00000 0.00001 0.00001 2.07715 A19 2.22677 -0.00001 0.00000 -0.00005 -0.00005 2.22672 A20 2.00215 0.00000 0.00000 0.00002 0.00002 2.00217 A21 2.05424 0.00001 0.00000 0.00003 0.00003 2.05427 A22 2.16323 -0.00000 0.00000 -0.00001 -0.00001 2.16322 A23 2.09031 -0.00000 0.00000 -0.00002 -0.00002 2.09029 A24 2.02949 0.00000 0.00000 0.00003 0.00003 2.02952 A25 2.16321 -0.00000 0.00000 -0.00001 -0.00001 2.16320 A26 2.02951 0.00000 0.00000 0.00001 0.00001 2.02952 A27 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A28 2.22677 -0.00000 0.00000 -0.00001 -0.00001 2.22677 A29 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 A30 2.00214 0.00000 0.00000 0.00001 0.00001 2.00215 A31 2.15521 -0.00000 0.00000 -0.00001 -0.00001 2.15521 A32 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A33 2.05680 0.00000 0.00000 0.00000 0.00000 2.05680 A34 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11045 A35 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A36 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 A37 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10227 A38 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A39 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A40 2.08408 0.00000 0.00000 0.00000 0.00000 2.08408 A41 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A42 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A43 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A44 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A45 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A46 2.11736 -0.00000 0.00000 -0.00000 -0.00000 2.11735 A47 2.07714 0.00000 0.00000 0.00000 0.00000 2.07714 A48 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 D1 -0.00059 -0.00000 0.00000 -0.00002 -0.00002 -0.00061 D2 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D3 3.14077 -0.00000 0.00000 -0.00004 -0.00004 3.14073 D4 0.00033 -0.00000 0.00000 -0.00002 -0.00002 0.00031 D5 -0.00066 -0.00000 0.00000 -0.00003 -0.00003 -0.00068 D6 -3.14109 0.00000 0.00000 0.00001 0.00001 -3.14108 D7 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14116 D8 0.00073 0.00000 0.00000 0.00003 0.00003 0.00076 D9 0.00048 0.00000 0.00000 0.00002 0.00002 0.00050 D10 -3.13971 0.00000 0.00000 0.00004 0.00004 -3.13966 D11 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D12 0.00073 0.00000 0.00000 0.00002 0.00002 0.00075 D13 0.00087 0.00000 0.00000 0.00003 0.00003 0.00091 D14 -3.13809 0.00000 0.00000 0.00013 0.00013 -3.13797 D15 3.14107 0.00000 0.00000 0.00001 0.00001 3.14108 D16 0.00210 0.00000 0.00000 0.00010 0.00010 0.00221 D17 -0.00206 -0.00000 0.00000 -0.00008 -0.00008 -0.00214 D18 3.14009 -0.00000 0.00000 -0.00008 -0.00008 3.14000 D19 3.13689 -0.00000 0.00000 -0.00017 -0.00017 3.13671 D20 -0.00415 -0.00000 0.00000 -0.00018 -0.00018 -0.00433 D21 0.00196 0.00000 0.00000 0.00007 0.00007 0.00203 D22 -3.14078 0.00000 0.00000 0.00004 0.00004 -3.14075 D23 -3.14016 0.00000 0.00000 0.00008 0.00008 -3.14008 D24 0.00028 0.00000 0.00000 0.00004 0.00004 0.00032 D25 -0.03841 0.00000 0.00000 -0.00076 -0.00076 -0.03917 D26 3.11071 0.00000 0.00000 -0.00071 -0.00071 3.11000 D27 3.10375 0.00000 0.00000 -0.00077 -0.00077 3.10298 D28 -0.03032 0.00000 0.00000 -0.00072 -0.00072 -0.03104 D29 3.12871 -0.00000 0.00000 -0.00002 -0.00002 3.12869 D30 0.00662 -0.00000 0.00000 -0.00004 -0.00004 0.00658 D31 -0.02060 -0.00000 0.00000 -0.00007 -0.00007 -0.02067 D32 3.14049 -0.00000 0.00000 -0.00009 -0.00009 3.14040 D33 1.70783 -0.00000 0.00000 -0.00002 -0.00002 1.70781 D34 -1.45278 -0.00000 0.00000 0.00003 0.00003 -1.45276 D35 -1.45264 -0.00000 0.00000 0.00001 0.00001 -1.45264 D36 1.66992 -0.00000 0.00000 0.00005 0.00005 1.66998 D37 3.12872 0.00000 0.00000 0.00003 0.00003 3.12875 D38 -0.02024 -0.00000 0.00000 -0.00006 -0.00006 -0.02030 D39 0.00678 -0.00000 0.00000 -0.00002 -0.00002 0.00676 D40 3.14100 -0.00000 0.00000 -0.00010 -0.00010 3.14089 D41 -0.03470 -0.00000 0.00000 -0.00056 -0.00056 -0.03526 D42 3.10737 -0.00000 0.00000 -0.00056 -0.00056 3.10681 D43 3.11408 -0.00000 0.00000 -0.00048 -0.00048 3.11360 D44 -0.02703 -0.00000 0.00000 -0.00048 -0.00048 -0.02751 D45 3.14025 -0.00000 0.00000 -0.00004 -0.00004 3.14021 D46 -0.00376 -0.00000 0.00000 -0.00009 -0.00009 -0.00385 D47 -0.00182 -0.00000 0.00000 -0.00004 -0.00004 -0.00186 D48 3.13736 -0.00000 0.00000 -0.00009 -0.00009 3.13727 D49 -3.14033 0.00000 0.00000 0.00003 0.00003 -3.14030 D50 0.00022 0.00000 0.00000 0.00002 0.00002 0.00024 D51 0.00171 0.00000 0.00000 0.00004 0.00004 0.00175 D52 -3.14093 0.00000 0.00000 0.00002 0.00002 -3.14090 D53 0.00078 0.00000 0.00000 0.00002 0.00002 0.00080 D54 3.14113 0.00000 0.00000 -0.00001 -0.00001 3.14112 D55 -3.13841 0.00000 0.00000 0.00006 0.00006 -3.13835 D56 0.00193 0.00000 0.00000 0.00004 0.00004 0.00197 D57 0.00042 0.00000 0.00000 0.00001 0.00001 0.00043 D58 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D59 -3.13992 0.00000 0.00000 0.00003 0.00003 -3.13988 D60 0.00065 0.00000 0.00000 0.00002 0.00002 0.00067 D61 -0.00053 -0.00000 0.00000 -0.00001 -0.00001 -0.00055 D62 3.14085 -0.00000 0.00000 -0.00002 -0.00002 3.14083 D63 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D64 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D65 -0.00056 -0.00000 0.00000 -0.00001 -0.00001 -0.00057 D66 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D67 3.14124 0.00000 0.00000 -0.00001 -0.00001 3.14124 D68 0.00071 0.00000 0.00000 0.00001 0.00001 0.00071 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003264 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-2.275683D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037699 -0.056325 0.039598 2 6 0 -0.019783 -0.034596 1.434215 3 6 0 1.206914 -0.003569 2.104765 4 6 0 2.401080 0.006234 1.390414 5 6 0 2.402138 -0.013657 -0.017127 6 6 0 1.159723 -0.046323 -0.674384 7 1 0 1.138440 -0.062911 -1.761793 8 6 0 3.629818 -0.002715 -0.828216 9 6 0 4.898233 0.068282 -0.393139 10 6 0 6.082876 0.057700 -1.287224 11 6 0 6.733539 1.163737 -1.682863 12 6 0 7.918948 1.245548 -2.550794 13 6 0 8.579210 0.116877 -3.072075 14 6 0 9.696310 0.256346 -3.890033 15 6 0 10.186346 1.526362 -4.209891 16 6 0 9.545466 2.655985 -3.700999 17 6 0 8.426317 2.514276 -2.881781 18 1 0 7.931124 3.399430 -2.488752 19 1 0 9.916001 3.649194 -3.940900 20 1 0 11.059236 1.631277 -4.848461 21 1 0 10.189541 -0.630228 -4.280244 22 1 0 8.217915 -0.879509 -2.834359 23 1 0 6.353532 2.125816 -1.338372 24 1 0 6.433962 -0.923257 -1.612812 25 1 0 5.101589 0.120376 0.678067 26 1 0 3.465336 -0.052243 -1.904863 27 1 0 3.342241 0.027007 1.932277 28 1 0 1.231659 0.011726 3.191368 29 1 0 -0.950189 -0.042796 1.995457 30 1 0 -0.983953 -0.081328 -0.494530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394902 0.000000 3 C 2.411796 1.398351 0.000000 4 C 2.788595 2.421603 1.391555 0.000000 5 C 2.440870 2.823567 2.435382 1.407682 0.000000 6 C 1.394163 2.416105 2.779878 2.409797 1.405933 7 H 2.151362 3.399522 3.867620 3.396388 2.154813 8 C 3.769172 4.294088 3.804319 2.536178 1.471456 9 C 4.956432 5.247541 4.457636 3.069314 2.525587 10 C 6.263777 6.682604 5.940063 4.552803 3.894364 11 C 7.092608 7.533892 6.800905 5.436456 4.787689 12 C 8.468367 8.974548 8.263529 6.893177 6.200021 13 C 9.163167 9.709390 9.009157 7.622030 6.892456 14 C 10.501938 11.083082 10.395912 9.009221 8.263004 15 C 11.184550 11.766800 11.083581 9.710025 8.974677 16 C 10.638878 11.184973 10.502930 9.164383 8.469063 17 C 9.315687 9.821465 9.128251 7.800347 7.133542 18 H 9.046377 9.507845 8.825859 7.559306 6.951819 19 H 11.342459 11.882002 11.213426 9.907982 9.234209 20 H 12.242675 12.844914 12.169154 10.794814 10.049525 21 H 11.116961 11.714952 11.038506 9.655132 8.899323 22 H 8.780229 9.316344 8.620693 7.243536 6.519950 23 H 6.892632 7.278307 6.548064 5.249836 4.683647 24 H 6.735312 7.192003 6.479833 5.113459 4.430483 25 H 5.181810 5.179211 4.149617 2.795213 2.790752 26 H 4.006519 4.826573 4.602168 3.463367 2.166893 27 H 3.874684 3.399274 2.142500 1.086201 2.164630 28 H 3.398464 2.157739 1.086993 2.147326 3.415422 29 H 2.158288 1.086608 2.160228 3.405802 3.910172 30 H 1.086883 2.156819 3.400336 3.875452 3.420250 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 C 2.475265 2.661232 0.000000 9 C 3.750825 4.003307 1.342836 0.000000 10 C 4.962240 4.968622 2.496364 1.484210 0.000000 11 C 5.792124 5.728528 3.424050 2.496349 1.342837 12 C 7.132809 6.950530 4.787700 3.894374 2.525619 13 C 7.798996 7.557394 5.435594 4.552872 3.069344 14 C 9.127175 8.824311 6.800306 5.940133 4.457688 15 C 9.821052 9.507027 7.534047 6.682644 5.247610 16 C 9.315768 9.046048 7.093409 6.263778 4.956502 17 C 8.014528 7.810853 5.792994 4.962218 3.750879 18 H 7.811339 7.658775 5.730027 4.968558 4.003355 19 H 10.049845 9.776186 7.908308 7.112491 5.885038 20 H 10.873712 10.527107 8.603985 7.762139 6.318442 21 H 9.740676 9.412059 7.439101 6.602684 5.127973 22 H 7.428173 7.206676 5.083700 4.228256 2.798281 23 H 5.668749 5.671595 3.494212 2.691618 2.086378 24 H 5.428375 5.367023 3.053884 2.197547 1.091580 25 H 4.170758 4.657581 2.109538 1.091582 2.197549 26 H 2.613420 2.331314 1.090264 2.086392 2.691669 27 H 3.400507 4.302439 2.775591 2.798281 4.228145 28 H 3.866857 4.954601 4.680644 5.127929 6.602591 29 H 3.402910 4.298803 5.380632 6.318368 7.762094 30 H 2.151493 2.472013 4.626490 5.884962 7.112508 11 12 13 14 15 11 C 0.000000 12 C 1.471459 0.000000 13 C 2.536203 1.407684 0.000000 14 C 3.804336 2.435384 1.391553 0.000000 15 C 4.294094 2.823571 2.421603 1.398352 0.000000 16 C 3.769165 2.440873 2.788595 2.411795 1.394900 17 C 2.475249 1.405933 2.409794 2.779874 2.416102 18 H 2.661201 2.154811 3.396386 3.867616 3.399519 19 H 4.626477 3.420253 3.875452 3.400334 2.156817 20 H 5.380638 3.910175 3.405802 2.160229 1.086608 21 H 4.680667 3.415424 2.147325 1.086993 2.157740 22 H 2.775638 2.164637 1.086199 2.142490 3.399268 23 H 1.090264 2.166880 3.463409 4.602180 4.826534 24 H 2.109550 2.790826 2.795249 4.149713 5.179367 25 H 3.053826 4.430470 5.114433 6.480547 7.191918 26 H 3.494145 4.683605 5.248113 6.546844 7.278539 27 H 5.085499 6.521428 7.244133 8.621258 9.317514 28 H 7.440157 8.900257 9.655479 11.038858 11.715766 29 H 8.603804 10.049370 10.794203 12.168666 12.844883 30 H 7.907086 9.233118 9.906417 11.212113 11.881252 16 17 18 19 20 16 C 0.000000 17 C 1.394163 0.000000 18 H 2.151361 1.087744 0.000000 19 H 1.086883 2.151494 2.472014 0.000000 20 H 2.158286 3.402908 4.298800 2.490511 0.000000 21 H 3.398463 3.866854 4.954597 4.301561 2.488703 22 H 3.874683 3.400508 4.302443 4.961560 4.293455 23 H 4.006435 2.613323 2.331151 4.667443 5.891430 24 H 5.181984 4.170899 4.657724 6.200960 6.195824 25 H 6.734506 5.427440 5.365371 7.547581 8.265525 26 H 6.894098 5.670338 5.674350 7.710848 8.316630 27 H 8.782102 7.430310 7.209479 9.530413 10.397313 28 H 11.118282 9.742125 9.413986 11.811783 12.800120 29 H 12.243031 10.874050 10.527810 12.920728 13.923651 30 H 11.342089 10.049345 9.776053 12.025110 12.920068 21 22 23 24 25 21 H 0.000000 22 H 2.457648 0.000000 23 H 5.564652 3.840036 0.000000 24 H 4.615781 2.162540 3.062456 0.000000 25 H 7.143914 4.800874 3.107278 2.848248 0.000000 26 H 7.154819 4.912773 3.661493 3.107523 3.062458 27 H 9.268921 6.878575 4.916301 4.798896 2.162653 28 H 11.682497 9.268843 7.156920 7.142709 4.615717 29 H 12.799339 10.396218 8.316348 8.265622 6.195657 30 H 11.810160 9.528183 7.708582 7.548832 6.200766 26 27 28 29 30 26 H 0.000000 27 H 3.839932 0.000000 28 H 5.564618 2.457661 0.000000 29 H 5.891472 4.293463 2.488703 0.000000 30 H 4.667554 4.961561 4.301563 2.490514 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.261673 -0.781390 -0.999813 2 6 0 -5.880089 0.195556 -0.219501 3 6 0 -5.107589 0.967185 0.654122 4 6 0 -3.733834 0.765435 0.746412 5 6 0 -3.092608 -0.214642 -0.034516 6 6 0 -3.885203 -0.981982 -0.906084 7 1 0 -3.409360 -1.745209 -1.517839 8 6 0 -1.645108 -0.474128 0.016409 9 6 0 -0.722215 0.173117 0.746171 10 6 0 0.722184 -0.168331 0.747332 11 6 0 1.645060 0.473977 0.013198 12 6 0 3.092565 0.214183 -0.036077 13 6 0 3.733231 -0.763708 0.748049 14 6 0 5.107057 -0.965683 0.657345 15 6 0 5.880176 -0.196555 -0.217936 16 6 0 5.262293 0.778060 -1.001575 17 6 0 3.885749 0.978877 -0.909433 18 1 0 3.410326 1.740286 -1.523775 19 1 0 5.851108 1.383588 -1.685641 20 1 0 6.952774 -0.356777 -0.285603 21 1 0 5.579252 -1.726596 1.273460 22 1 0 3.153012 -1.370737 1.437026 23 1 0 1.304670 1.282141 -0.634629 24 1 0 1.025668 -0.983324 1.407053 25 1 0 -1.025686 0.992636 1.400269 26 1 0 -1.304711 -1.286437 -0.626211 27 1 0 -3.154143 1.374184 1.434318 28 1 0 -5.580233 1.729788 1.267798 29 1 0 -6.952642 0.355567 -0.288367 30 1 0 -5.850018 -1.388938 -1.682491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3793176 0.1440935 0.1439802 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8442320763 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000000 -0.000004 Ang= 0.00 deg. 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) = -618.101422849 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000191 -0.000000259 -0.000000273 2 6 0.000000667 -0.000000063 0.000000184 3 6 -0.000001212 -0.000000470 0.000000059 4 6 0.000000665 0.000001080 0.000000783 5 6 -0.000002614 0.000000132 0.000000947 6 6 0.000000037 -0.000000884 -0.000000002 7 1 0.000000253 0.000000119 -0.000000094 8 6 0.000001245 -0.000001141 -0.000003254 9 6 0.000001501 -0.000000956 0.000002714 10 6 0.000000209 -0.000000762 -0.000002183 11 6 -0.000001321 0.000000490 0.000000032 12 6 0.000000155 0.000000311 -0.000000852 13 6 0.000000323 -0.000000179 0.000000906 14 6 0.000000268 0.000000351 -0.000000095 15 6 0.000000020 0.000000209 0.000000277 16 6 0.000000114 0.000000127 -0.000000453 17 6 -0.000000236 0.000000161 0.000000265 18 1 -0.000000018 0.000000027 0.000000188 19 1 0.000000169 0.000000169 0.000000214 20 1 0.000000150 0.000000333 0.000000240 21 1 0.000000122 0.000000345 0.000000069 22 1 0.000000353 0.000000346 0.000000553 23 1 0.000000730 -0.000000293 0.000001173 24 1 -0.000000103 0.000000387 0.000000633 25 1 -0.000000267 0.000000300 -0.000001354 26 1 0.000000401 0.000001618 0.000000283 27 1 -0.000001030 -0.000000729 -0.000000569 28 1 -0.000000328 -0.000000116 -0.000000155 29 1 -0.000000247 -0.000000117 -0.000000352 30 1 -0.000000198 -0.000000534 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003254 RMS 0.000000803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004010 RMS 0.000000538 Search for a saddle point. Step number 19 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 11 12 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00717 0.00022 0.00302 0.01761 0.01850 Eigenvalues --- 0.01944 0.01981 0.02023 0.02048 0.02065 Eigenvalues --- 0.02079 0.02084 0.02109 0.02125 0.02127 Eigenvalues --- 0.02132 0.02135 0.02144 0.02150 0.02157 Eigenvalues --- 0.02164 0.02167 0.02168 0.02190 0.02604 Eigenvalues --- 0.02739 0.02791 0.14155 0.15934 0.15960 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16020 Eigenvalues --- 0.16084 0.21296 0.21933 0.21979 0.21995 Eigenvalues --- 0.22000 0.22000 0.22002 0.22335 0.23361 Eigenvalues --- 0.23534 0.24994 0.25632 0.34350 0.34737 Eigenvalues --- 0.34744 0.34885 0.35076 0.35076 0.35162 Eigenvalues --- 0.35164 0.35175 0.35175 0.35215 0.35216 Eigenvalues --- 0.35265 0.35292 0.35442 0.37007 0.38524 Eigenvalues --- 0.41104 0.41223 0.41638 0.41731 0.44842 Eigenvalues --- 0.44940 0.45231 0.45285 0.46335 0.46344 Eigenvalues --- 0.46971 0.47004 0.53728 0.54301 Eigenvectors required to have negative eigenvalues: D36 D34 D35 D33 D42 1 0.50125 0.49926 0.49584 0.49385 -0.04455 D41 D44 D43 D25 D26 1 -0.04219 -0.03790 -0.03554 0.02626 0.02581 RFO step: Lambda0=1.307792720D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141946 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63598 -0.00000 0.00000 0.00000 0.00000 2.63598 R2 2.63459 0.00000 0.00000 0.00000 0.00000 2.63459 R3 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R4 2.64250 -0.00000 0.00000 -0.00001 -0.00001 2.64249 R5 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R6 2.62966 0.00000 0.00000 0.00001 0.00001 2.62967 R7 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R8 2.66013 0.00000 0.00000 0.00001 0.00001 2.66014 R9 2.05262 -0.00000 0.00000 -0.00001 -0.00001 2.05261 R10 2.65683 -0.00000 0.00000 0.00000 0.00000 2.65683 R11 2.78065 0.00000 0.00000 0.00004 0.00004 2.78068 R12 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 R13 2.53759 0.00000 0.00000 0.00001 0.00001 2.53761 R14 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06030 R15 2.80475 0.00000 0.00000 -0.00000 -0.00000 2.80475 R16 2.06279 -0.00000 0.00000 -0.00001 -0.00001 2.06278 R17 2.53759 0.00000 0.00000 0.00000 0.00000 2.53760 R18 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R19 2.78065 0.00000 0.00000 0.00001 0.00001 2.78066 R20 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06030 R21 2.66014 -0.00000 0.00000 -0.00000 -0.00000 2.66014 R22 2.65683 0.00000 0.00000 0.00000 0.00000 2.65683 R23 2.62965 0.00000 0.00000 0.00000 0.00000 2.62966 R24 2.05262 -0.00000 0.00000 -0.00000 -0.00000 2.05262 R25 2.64250 -0.00000 0.00000 -0.00000 -0.00000 2.64250 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63598 -0.00000 0.00000 0.00000 0.00000 2.63598 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63459 0.00000 0.00000 0.00000 0.00000 2.63459 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 A1 2.09540 0.00000 0.00000 0.00000 0.00000 2.09541 A2 2.09771 -0.00000 0.00000 -0.00001 -0.00001 2.09770 A3 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A4 2.08408 0.00000 0.00000 -0.00000 -0.00000 2.08408 A5 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A6 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A7 2.10227 -0.00000 0.00000 -0.00000 -0.00000 2.10226 A8 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A9 2.08694 0.00000 0.00000 0.00001 0.00001 2.08694 A10 2.11045 0.00000 0.00000 0.00001 0.00001 2.11046 A11 2.08015 -0.00000 0.00000 -0.00001 -0.00001 2.08014 A12 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A13 2.05681 -0.00000 0.00000 -0.00001 -0.00001 2.05680 A14 2.15518 0.00000 0.00000 0.00002 0.00002 2.15520 A15 2.07120 -0.00000 0.00000 -0.00001 -0.00001 2.07119 A16 2.11735 0.00000 0.00000 0.00000 0.00000 2.11735 A17 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A18 2.07715 -0.00000 0.00000 -0.00001 -0.00001 2.07714 A19 2.22672 0.00000 0.00000 0.00002 0.00002 2.22674 A20 2.00217 -0.00000 0.00000 -0.00000 -0.00000 2.00217 A21 2.05427 -0.00000 0.00000 -0.00001 -0.00001 2.05426 A22 2.16322 -0.00000 0.00000 0.00001 0.00001 2.16323 A23 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A24 2.02952 0.00000 0.00000 -0.00000 -0.00000 2.02952 A25 2.16320 -0.00000 0.00000 0.00000 0.00000 2.16320 A26 2.02952 -0.00000 0.00000 0.00001 0.00001 2.02952 A27 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09031 A28 2.22677 0.00000 0.00000 -0.00001 -0.00001 2.22676 A29 2.05425 -0.00000 0.00000 -0.00000 -0.00000 2.05425 A30 2.00215 0.00000 0.00000 0.00001 0.00001 2.00216 A31 2.15521 -0.00000 0.00000 -0.00000 -0.00000 2.15520 A32 2.07117 0.00000 0.00000 0.00001 0.00001 2.07118 A33 2.05680 -0.00000 0.00000 -0.00000 -0.00000 2.05680 A34 2.11045 0.00000 0.00000 0.00000 0.00000 2.11045 A35 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A36 2.08013 0.00000 0.00000 0.00000 0.00000 2.08014 A37 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A38 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A39 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A40 2.08408 -0.00000 0.00000 0.00000 0.00000 2.08408 A41 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A42 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A43 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A44 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A45 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A46 2.11735 0.00000 0.00000 -0.00000 -0.00000 2.11735 A47 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A48 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 D1 -0.00061 -0.00000 0.00000 -0.00003 -0.00003 -0.00064 D2 -3.14103 -0.00000 0.00000 0.00001 0.00001 -3.14102 D3 3.14073 -0.00000 0.00000 -0.00002 -0.00002 3.14071 D4 0.00031 -0.00000 0.00000 0.00001 0.00001 0.00033 D5 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D6 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D7 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14115 D8 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00075 D9 0.00050 0.00000 0.00000 0.00002 0.00002 0.00052 D10 -3.13966 0.00000 0.00000 0.00005 0.00005 -3.13961 D11 3.14092 0.00000 0.00000 -0.00001 -0.00001 3.14090 D12 0.00075 0.00000 0.00000 0.00001 0.00001 0.00077 D13 0.00091 0.00000 0.00000 0.00001 0.00001 0.00092 D14 -3.13797 0.00000 0.00000 0.00004 0.00004 -3.13792 D15 3.14108 0.00000 0.00000 -0.00002 -0.00002 3.14106 D16 0.00221 0.00000 0.00000 0.00001 0.00001 0.00222 D17 -0.00214 -0.00000 0.00000 -0.00003 -0.00003 -0.00217 D18 3.14000 0.00000 0.00000 -0.00002 -0.00002 3.13998 D19 3.13671 -0.00000 0.00000 -0.00007 -0.00007 3.13664 D20 -0.00433 -0.00000 0.00000 -0.00006 -0.00006 -0.00438 D21 0.00203 0.00000 0.00000 0.00003 0.00003 0.00206 D22 -3.14075 0.00000 0.00000 0.00003 0.00003 -3.14072 D23 -3.14008 -0.00000 0.00000 0.00002 0.00002 -3.14007 D24 0.00032 -0.00000 0.00000 0.00002 0.00002 0.00034 D25 -0.03917 0.00000 0.00000 -0.00101 -0.00101 -0.04018 D26 3.11000 0.00000 0.00000 -0.00089 -0.00089 3.10911 D27 3.10298 0.00000 0.00000 -0.00100 -0.00100 3.10198 D28 -0.03104 0.00000 0.00000 -0.00088 -0.00088 -0.03192 D29 3.12869 0.00000 0.00000 0.00006 0.00006 3.12875 D30 0.00658 -0.00000 0.00000 -0.00003 -0.00003 0.00655 D31 -0.02067 -0.00000 0.00000 -0.00006 -0.00006 -0.02073 D32 3.14040 -0.00000 0.00000 -0.00016 -0.00016 3.14024 D33 1.70781 -0.00000 0.00000 -0.00013 -0.00013 1.70768 D34 -1.45276 -0.00000 0.00000 -0.00007 -0.00007 -1.45283 D35 -1.45264 -0.00000 0.00000 -0.00004 -0.00004 -1.45268 D36 1.66998 -0.00000 0.00000 0.00003 0.00003 1.67000 D37 3.12875 -0.00000 0.00000 -0.00002 -0.00002 3.12873 D38 -0.02030 0.00000 0.00000 -0.00009 -0.00009 -0.02039 D39 0.00676 -0.00000 0.00000 -0.00009 -0.00009 0.00667 D40 3.14089 0.00000 0.00000 -0.00016 -0.00016 3.14073 D41 -0.03526 -0.00000 0.00000 -0.00148 -0.00148 -0.03674 D42 3.10681 -0.00000 0.00000 -0.00144 -0.00144 3.10537 D43 3.11360 -0.00000 0.00000 -0.00141 -0.00141 3.11220 D44 -0.02751 -0.00000 0.00000 -0.00137 -0.00137 -0.02888 D45 3.14021 -0.00000 0.00000 -0.00007 -0.00007 3.14014 D46 -0.00385 -0.00000 0.00000 -0.00018 -0.00018 -0.00402 D47 -0.00186 -0.00000 0.00000 -0.00011 -0.00011 -0.00196 D48 3.13727 -0.00000 0.00000 -0.00021 -0.00021 3.13706 D49 -3.14030 0.00000 0.00000 0.00008 0.00008 -3.14022 D50 0.00024 0.00000 0.00000 0.00003 0.00003 0.00027 D51 0.00175 0.00000 0.00000 0.00011 0.00011 0.00186 D52 -3.14090 0.00000 0.00000 0.00006 0.00006 -3.14084 D53 0.00080 0.00000 0.00000 0.00004 0.00004 0.00084 D54 3.14112 0.00000 0.00000 -0.00001 -0.00001 3.14111 D55 -3.13835 0.00000 0.00000 0.00014 0.00014 -3.13821 D56 0.00197 0.00000 0.00000 0.00009 0.00009 0.00206 D57 0.00043 0.00000 0.00000 0.00003 0.00003 0.00046 D58 3.14099 -0.00000 0.00000 -0.00002 -0.00002 3.14096 D59 -3.13988 0.00000 0.00000 0.00008 0.00008 -3.13980 D60 0.00067 0.00000 0.00000 0.00003 0.00003 0.00070 D61 -0.00055 -0.00000 0.00000 -0.00003 -0.00003 -0.00058 D62 3.14083 -0.00000 0.00000 -0.00004 -0.00004 3.14079 D63 -3.14110 0.00000 0.00000 0.00003 0.00003 -3.14108 D64 0.00028 -0.00000 0.00000 0.00001 0.00001 0.00029 D65 -0.00057 -0.00000 0.00000 -0.00004 -0.00004 -0.00061 D66 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D67 3.14124 -0.00000 0.00000 -0.00003 -0.00003 3.14121 D68 0.00071 0.00000 0.00000 0.00002 0.00002 0.00073 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005305 0.001800 NO RMS Displacement 0.001419 0.001200 NO Predicted change in Energy=-2.231301D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3949 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3942 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3984 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3916 -DE/DX = 0.0 ! ! R7 R(3,28) 1.087 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4077 -DE/DX = 0.0 ! ! R9 R(4,27) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4059 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4715 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3428 -DE/DX = 0.0 ! ! R14 R(8,26) 1.0903 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4842 -DE/DX = 0.0 ! ! R16 R(9,25) 1.0916 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3428 -DE/DX = 0.0 ! ! R18 R(10,24) 1.0916 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0903 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4077 -DE/DX = 0.0 ! ! R22 R(12,17) 1.4059 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3916 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0862 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3984 -DE/DX = 0.0 ! ! R26 R(14,21) 1.087 -DE/DX = 0.0 ! ! R27 R(15,16) 1.3949 -DE/DX = 0.0 ! ! R28 R(15,20) 1.0866 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3942 -DE/DX = 0.0 ! ! R30 R(16,19) 1.0869 -DE/DX = 0.0 ! ! R31 R(17,18) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0579 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.1902 -DE/DX = 0.0 ! ! A3 A(6,1,30) 119.752 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4093 -DE/DX = 0.0 ! ! A5 A(1,2,29) 120.3504 -DE/DX = 0.0 ! ! A6 A(3,2,29) 120.2403 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.451 -DE/DX = 0.0 ! ! A8 A(2,3,28) 119.9762 -DE/DX = 0.0 ! ! A9 A(4,3,28) 119.5728 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9201 -DE/DX = 0.0 ! ! A11 A(3,4,27) 119.1836 -DE/DX = 0.0 ! ! A12 A(5,4,27) 119.8962 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.8465 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.4825 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.671 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.3152 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6731 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0117 -DE/DX = 0.0 ! ! A19 A(5,8,9) 127.5816 -DE/DX = 0.0 ! ! A20 A(5,8,26) 114.7161 -DE/DX = 0.0 ! ! A21 A(9,8,26) 117.701 -DE/DX = 0.0 ! ! A22 A(8,9,10) 123.9436 -DE/DX = 0.0 ! ! A23 A(8,9,25) 119.765 -DE/DX = 0.0 ! ! A24 A(10,9,25) 116.2827 -DE/DX = 0.0 ! ! A25 A(9,10,11) 123.9423 -DE/DX = 0.0 ! ! A26 A(9,10,24) 116.2826 -DE/DX = 0.0 ! ! A27 A(11,10,24) 119.7663 -DE/DX = 0.0 ! ! A28 A(10,11,12) 127.5843 -DE/DX = 0.0 ! ! A29 A(10,11,23) 117.6997 -DE/DX = 0.0 ! ! A30 A(12,11,23) 114.7148 -DE/DX = 0.0 ! ! A31 A(11,12,13) 123.4842 -DE/DX = 0.0 ! ! A32 A(11,12,17) 118.6696 -DE/DX = 0.0 ! ! A33 A(13,12,17) 117.8462 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.9202 -DE/DX = 0.0 ! ! A35 A(12,13,22) 119.8968 -DE/DX = 0.0 ! ! A36 A(14,13,22) 119.1829 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.4511 -DE/DX = 0.0 ! ! A38 A(13,14,21) 119.5728 -DE/DX = 0.0 ! ! A39 A(15,14,21) 119.9761 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.4092 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.2403 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.3504 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.0578 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.1901 -DE/DX = 0.0 ! ! A45 A(17,16,19) 119.7521 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.3155 -DE/DX = 0.0 ! ! A47 A(12,17,18) 119.0116 -DE/DX = 0.0 ! ! A48 A(16,17,18) 119.6729 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0351 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9677 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9506 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0392 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9708 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.9751 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0435 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0287 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) -179.8894 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.9614 -DE/DX = 0.0 ! ! D12 D(29,2,3,28) 0.0432 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.052 -DE/DX = 0.0 ! ! D14 D(2,3,4,27) -179.7922 -DE/DX = 0.0 ! ! D15 D(28,3,4,5) 179.9705 -DE/DX = 0.0 ! ! D16 D(28,3,4,27) 0.1263 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.1225 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.909 -DE/DX = 0.0 ! ! D19 D(27,4,5,6) 179.7205 -DE/DX = 0.0 ! ! D20 D(27,4,5,8) -0.2479 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.1164 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.9515 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -179.9135 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0185 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -2.2442 -DE/DX = 0.0 ! ! D26 D(4,5,8,26) 178.1897 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 177.7876 -DE/DX = 0.0 ! ! D28 D(6,5,8,26) -1.7785 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 179.2608 -DE/DX = 0.0 ! ! D30 D(5,8,9,25) 0.3769 -DE/DX = 0.0 ! ! D31 D(26,8,9,10) -1.1844 -DE/DX = 0.0 ! ! D32 D(26,8,9,25) 179.9317 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) 97.8505 -DE/DX = 0.0 ! ! D34 D(8,9,10,24) -83.2369 -DE/DX = 0.0 ! ! D35 D(25,9,10,11) -83.23 -DE/DX = 0.0 ! ! D36 D(25,9,10,24) 95.6825 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 179.2641 -DE/DX = 0.0 ! ! D38 D(9,10,11,23) -1.1633 -DE/DX = 0.0 ! ! D39 D(24,10,11,12) 0.3873 -DE/DX = 0.0 ! ! D40 D(24,10,11,23) 179.96 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) -2.0201 -DE/DX = 0.0 ! ! D42 D(10,11,12,17) 178.0071 -DE/DX = 0.0 ! ! D43 D(23,11,12,13) 178.3964 -DE/DX = 0.0 ! ! D44 D(23,11,12,17) -1.5764 -DE/DX = 0.0 ! ! D45 D(11,12,13,14) 179.9207 -DE/DX = 0.0 ! ! D46 D(11,12,13,22) -0.2205 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) -0.1064 -DE/DX = 0.0 ! ! D48 D(17,12,13,22) 179.7524 -DE/DX = 0.0 ! ! D49 D(11,12,17,16) -179.9257 -DE/DX = 0.0 ! ! D50 D(11,12,17,18) 0.0137 -DE/DX = 0.0 ! ! D51 D(13,12,17,16) 0.1 -DE/DX = 0.0 ! ! D52 D(13,12,17,18) -179.9606 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) 0.0458 -DE/DX = 0.0 ! ! D54 D(12,13,14,21) 179.9729 -DE/DX = 0.0 ! ! D55 D(22,13,14,15) -179.814 -DE/DX = 0.0 ! ! D56 D(22,13,14,21) 0.1132 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) 0.0247 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) 179.9654 -DE/DX = 0.0 ! ! D59 D(21,14,15,16) -179.9021 -DE/DX = 0.0 ! ! D60 D(21,14,15,20) 0.0385 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) -0.0314 -DE/DX = 0.0 ! ! D62 D(14,15,16,19) 179.9564 -DE/DX = 0.0 ! ! D63 D(20,15,16,17) -179.9719 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) 0.0158 -DE/DX = 0.0 ! ! D65 D(15,16,17,12) -0.0325 -DE/DX = 0.0 ! ! D66 D(15,16,17,18) -179.9715 -DE/DX = 0.0 ! ! D67 D(19,16,17,12) 179.9798 -DE/DX = 0.0 ! ! D68 D(19,16,17,18) 0.0407 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037699 -0.056325 0.039598 2 6 0 -0.019783 -0.034596 1.434215 3 6 0 1.206914 -0.003569 2.104765 4 6 0 2.401080 0.006234 1.390414 5 6 0 2.402138 -0.013657 -0.017127 6 6 0 1.159723 -0.046323 -0.674384 7 1 0 1.138440 -0.062911 -1.761793 8 6 0 3.629818 -0.002715 -0.828216 9 6 0 4.898233 0.068282 -0.393139 10 6 0 6.082876 0.057700 -1.287224 11 6 0 6.733539 1.163737 -1.682863 12 6 0 7.918948 1.245548 -2.550794 13 6 0 8.579210 0.116877 -3.072075 14 6 0 9.696310 0.256346 -3.890033 15 6 0 10.186346 1.526362 -4.209891 16 6 0 9.545466 2.655985 -3.700999 17 6 0 8.426317 2.514276 -2.881781 18 1 0 7.931124 3.399430 -2.488752 19 1 0 9.916001 3.649194 -3.940900 20 1 0 11.059236 1.631277 -4.848461 21 1 0 10.189541 -0.630228 -4.280244 22 1 0 8.217915 -0.879509 -2.834359 23 1 0 6.353532 2.125816 -1.338372 24 1 0 6.433962 -0.923257 -1.612812 25 1 0 5.101589 0.120376 0.678067 26 1 0 3.465336 -0.052243 -1.904863 27 1 0 3.342241 0.027007 1.932277 28 1 0 1.231659 0.011726 3.191368 29 1 0 -0.950189 -0.042796 1.995457 30 1 0 -0.983953 -0.081328 -0.494530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394902 0.000000 3 C 2.411796 1.398351 0.000000 4 C 2.788595 2.421603 1.391555 0.000000 5 C 2.440870 2.823567 2.435382 1.407682 0.000000 6 C 1.394163 2.416105 2.779878 2.409797 1.405933 7 H 2.151362 3.399522 3.867620 3.396388 2.154813 8 C 3.769172 4.294088 3.804319 2.536178 1.471456 9 C 4.956432 5.247541 4.457636 3.069314 2.525587 10 C 6.263777 6.682604 5.940063 4.552803 3.894364 11 C 7.092608 7.533892 6.800905 5.436456 4.787689 12 C 8.468367 8.974548 8.263529 6.893177 6.200021 13 C 9.163167 9.709390 9.009157 7.622030 6.892456 14 C 10.501938 11.083082 10.395912 9.009221 8.263004 15 C 11.184550 11.766800 11.083581 9.710025 8.974677 16 C 10.638878 11.184973 10.502930 9.164383 8.469063 17 C 9.315687 9.821465 9.128251 7.800347 7.133542 18 H 9.046377 9.507845 8.825859 7.559306 6.951819 19 H 11.342459 11.882002 11.213426 9.907982 9.234209 20 H 12.242675 12.844914 12.169154 10.794814 10.049525 21 H 11.116961 11.714952 11.038506 9.655132 8.899323 22 H 8.780229 9.316344 8.620693 7.243536 6.519950 23 H 6.892632 7.278307 6.548064 5.249836 4.683647 24 H 6.735312 7.192003 6.479833 5.113459 4.430483 25 H 5.181810 5.179211 4.149617 2.795213 2.790752 26 H 4.006519 4.826573 4.602168 3.463367 2.166893 27 H 3.874684 3.399274 2.142500 1.086201 2.164630 28 H 3.398464 2.157739 1.086993 2.147326 3.415422 29 H 2.158288 1.086608 2.160228 3.405802 3.910172 30 H 1.086883 2.156819 3.400336 3.875452 3.420250 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 C 2.475265 2.661232 0.000000 9 C 3.750825 4.003307 1.342836 0.000000 10 C 4.962240 4.968622 2.496364 1.484210 0.000000 11 C 5.792124 5.728528 3.424050 2.496349 1.342837 12 C 7.132809 6.950530 4.787700 3.894374 2.525619 13 C 7.798996 7.557394 5.435594 4.552872 3.069344 14 C 9.127175 8.824311 6.800306 5.940133 4.457688 15 C 9.821052 9.507027 7.534047 6.682644 5.247610 16 C 9.315768 9.046048 7.093409 6.263778 4.956502 17 C 8.014528 7.810853 5.792994 4.962218 3.750879 18 H 7.811339 7.658775 5.730027 4.968558 4.003355 19 H 10.049845 9.776186 7.908308 7.112491 5.885038 20 H 10.873712 10.527107 8.603985 7.762139 6.318442 21 H 9.740676 9.412059 7.439101 6.602684 5.127973 22 H 7.428173 7.206676 5.083700 4.228256 2.798281 23 H 5.668749 5.671595 3.494212 2.691618 2.086378 24 H 5.428375 5.367023 3.053884 2.197547 1.091580 25 H 4.170758 4.657581 2.109538 1.091582 2.197549 26 H 2.613420 2.331314 1.090264 2.086392 2.691669 27 H 3.400507 4.302439 2.775591 2.798281 4.228145 28 H 3.866857 4.954601 4.680644 5.127929 6.602591 29 H 3.402910 4.298803 5.380632 6.318368 7.762094 30 H 2.151493 2.472013 4.626490 5.884962 7.112508 11 12 13 14 15 11 C 0.000000 12 C 1.471459 0.000000 13 C 2.536203 1.407684 0.000000 14 C 3.804336 2.435384 1.391553 0.000000 15 C 4.294094 2.823571 2.421603 1.398352 0.000000 16 C 3.769165 2.440873 2.788595 2.411795 1.394900 17 C 2.475249 1.405933 2.409794 2.779874 2.416102 18 H 2.661201 2.154811 3.396386 3.867616 3.399519 19 H 4.626477 3.420253 3.875452 3.400334 2.156817 20 H 5.380638 3.910175 3.405802 2.160229 1.086608 21 H 4.680667 3.415424 2.147325 1.086993 2.157740 22 H 2.775638 2.164637 1.086199 2.142490 3.399268 23 H 1.090264 2.166880 3.463409 4.602180 4.826534 24 H 2.109550 2.790826 2.795249 4.149713 5.179367 25 H 3.053826 4.430470 5.114433 6.480547 7.191918 26 H 3.494145 4.683605 5.248113 6.546844 7.278539 27 H 5.085499 6.521428 7.244133 8.621258 9.317514 28 H 7.440157 8.900257 9.655479 11.038858 11.715766 29 H 8.603804 10.049370 10.794203 12.168666 12.844883 30 H 7.907086 9.233118 9.906417 11.212113 11.881252 16 17 18 19 20 16 C 0.000000 17 C 1.394163 0.000000 18 H 2.151361 1.087744 0.000000 19 H 1.086883 2.151494 2.472014 0.000000 20 H 2.158286 3.402908 4.298800 2.490511 0.000000 21 H 3.398463 3.866854 4.954597 4.301561 2.488703 22 H 3.874683 3.400508 4.302443 4.961560 4.293455 23 H 4.006435 2.613323 2.331151 4.667443 5.891430 24 H 5.181984 4.170899 4.657724 6.200960 6.195824 25 H 6.734506 5.427440 5.365371 7.547581 8.265525 26 H 6.894098 5.670338 5.674350 7.710848 8.316630 27 H 8.782102 7.430310 7.209479 9.530413 10.397313 28 H 11.118282 9.742125 9.413986 11.811783 12.800120 29 H 12.243031 10.874050 10.527810 12.920728 13.923651 30 H 11.342089 10.049345 9.776053 12.025110 12.920068 21 22 23 24 25 21 H 0.000000 22 H 2.457648 0.000000 23 H 5.564652 3.840036 0.000000 24 H 4.615781 2.162540 3.062456 0.000000 25 H 7.143914 4.800874 3.107278 2.848248 0.000000 26 H 7.154819 4.912773 3.661493 3.107523 3.062458 27 H 9.268921 6.878575 4.916301 4.798896 2.162653 28 H 11.682497 9.268843 7.156920 7.142709 4.615717 29 H 12.799339 10.396218 8.316348 8.265622 6.195657 30 H 11.810160 9.528183 7.708582 7.548832 6.200766 26 27 28 29 30 26 H 0.000000 27 H 3.839932 0.000000 28 H 5.564618 2.457661 0.000000 29 H 5.891472 4.293463 2.488703 0.000000 30 H 4.667554 4.961561 4.301563 2.490514 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.261673 -0.781390 -0.999813 2 6 0 -5.880089 0.195556 -0.219501 3 6 0 -5.107589 0.967185 0.654122 4 6 0 -3.733834 0.765435 0.746412 5 6 0 -3.092608 -0.214642 -0.034516 6 6 0 -3.885203 -0.981982 -0.906084 7 1 0 -3.409360 -1.745209 -1.517839 8 6 0 -1.645108 -0.474128 0.016409 9 6 0 -0.722215 0.173117 0.746171 10 6 0 0.722184 -0.168331 0.747332 11 6 0 1.645060 0.473977 0.013198 12 6 0 3.092565 0.214183 -0.036077 13 6 0 3.733231 -0.763708 0.748049 14 6 0 5.107057 -0.965683 0.657345 15 6 0 5.880176 -0.196555 -0.217936 16 6 0 5.262293 0.778060 -1.001575 17 6 0 3.885749 0.978877 -0.909433 18 1 0 3.410326 1.740286 -1.523775 19 1 0 5.851108 1.383588 -1.685641 20 1 0 6.952774 -0.356777 -0.285603 21 1 0 5.579252 -1.726596 1.273460 22 1 0 3.153012 -1.370737 1.437026 23 1 0 1.304670 1.282141 -0.634629 24 1 0 1.025668 -0.983324 1.407053 25 1 0 -1.025686 0.992636 1.400269 26 1 0 -1.304711 -1.286437 -0.626211 27 1 0 -3.154143 1.374184 1.434318 28 1 0 -5.580233 1.729788 1.267798 29 1 0 -6.952642 0.355567 -0.288367 30 1 0 -5.850018 -1.388938 -1.682491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3793176 0.1440935 0.1439802 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19758 -10.19758 -10.19173 -10.19147 -10.19037 Alpha occ. eigenvalues -- -10.19033 -10.18962 -10.18962 -10.18913 -10.18913 Alpha occ. eigenvalues -- -10.18859 -10.18859 -10.18832 -10.18831 -10.18806 Alpha occ. eigenvalues -- -10.18806 -0.85572 -0.85410 -0.80776 -0.77754 Alpha occ. eigenvalues -- -0.74472 -0.74298 -0.74101 -0.70177 -0.63480 Alpha occ. eigenvalues -- -0.61038 -0.60306 -0.59326 -0.56435 -0.53861 Alpha occ. eigenvalues -- -0.51368 -0.51190 -0.47357 -0.46182 -0.45441 Alpha occ. eigenvalues -- -0.44812 -0.43742 -0.42553 -0.41781 -0.41780 Alpha occ. eigenvalues -- -0.40637 -0.38283 -0.37114 -0.36947 -0.36482 Alpha occ. eigenvalues -- -0.34936 -0.33942 -0.33753 -0.33218 -0.29523 Alpha occ. eigenvalues -- -0.29180 -0.24911 -0.24910 -0.22196 -0.21529 Alpha virt. eigenvalues -- -0.03557 -0.02668 0.00219 0.00221 0.05532 Alpha virt. eigenvalues -- 0.06538 0.09363 0.09714 0.11206 0.11505 Alpha virt. eigenvalues -- 0.13812 0.14794 0.16037 0.16271 0.17040 Alpha virt. eigenvalues -- 0.17229 0.17707 0.17885 0.19175 0.19793 Alpha virt. eigenvalues -- 0.22784 0.22832 0.25290 0.26930 0.29285 Alpha virt. eigenvalues -- 0.29784 0.30490 0.30666 0.31925 0.33613 Alpha virt. eigenvalues -- 0.34647 0.38579 0.38644 0.42023 0.42342 Alpha virt. eigenvalues -- 0.45806 0.49479 0.51447 0.51789 0.53192 Alpha virt. eigenvalues -- 0.53476 0.55282 0.55355 0.55993 0.56598 Alpha virt. eigenvalues -- 0.56852 0.57134 0.57644 0.58581 0.58636 Alpha virt. eigenvalues -- 0.59564 0.59831 0.59899 0.60357 0.60598 Alpha virt. eigenvalues -- 0.61088 0.61966 0.62053 0.62224 0.62299 Alpha virt. eigenvalues -- 0.63104 0.63388 0.65330 0.65470 0.67269 Alpha virt. eigenvalues -- 0.68251 0.70288 0.73855 0.74595 0.75544 Alpha virt. eigenvalues -- 0.78676 0.79441 0.81615 0.83300 0.83341 Alpha virt. eigenvalues -- 0.83363 0.83928 0.84120 0.85238 0.85418 Alpha virt. eigenvalues -- 0.87075 0.87907 0.88015 0.91279 0.91580 Alpha virt. eigenvalues -- 0.93033 0.93303 0.94397 0.94397 0.95287 Alpha virt. eigenvalues -- 0.96038 0.99345 1.00952 1.01957 1.02026 Alpha virt. eigenvalues -- 1.04115 1.04743 1.08636 1.10263 1.14433 Alpha virt. eigenvalues -- 1.15031 1.17344 1.17783 1.19917 1.21452 Alpha virt. eigenvalues -- 1.22362 1.25579 1.25794 1.26768 1.30597 Alpha virt. eigenvalues -- 1.32139 1.34493 1.37873 1.43159 1.43451 Alpha virt. eigenvalues -- 1.43992 1.45170 1.46069 1.46419 1.47697 Alpha virt. eigenvalues -- 1.47720 1.49403 1.49429 1.51304 1.51388 Alpha virt. eigenvalues -- 1.51852 1.54328 1.54337 1.58166 1.74622 Alpha virt. eigenvalues -- 1.76787 1.77583 1.79470 1.80383 1.81312 Alpha virt. eigenvalues -- 1.82044 1.83735 1.86643 1.89898 1.90044 Alpha virt. eigenvalues -- 1.91264 1.91882 1.94006 1.94130 1.97793 Alpha virt. eigenvalues -- 1.97974 2.01211 2.01757 2.04965 2.05248 Alpha virt. eigenvalues -- 2.09874 2.11035 2.13628 2.13817 2.14830 Alpha virt. eigenvalues -- 2.15295 2.15732 2.16451 2.16895 2.21820 Alpha virt. eigenvalues -- 2.23462 2.26057 2.26803 2.27564 2.28838 Alpha virt. eigenvalues -- 2.31272 2.31309 2.33341 2.35184 2.36930 Alpha virt. eigenvalues -- 2.48453 2.49998 2.53431 2.53485 2.59085 Alpha virt. eigenvalues -- 2.59138 2.62013 2.64298 2.64389 2.66143 Alpha virt. eigenvalues -- 2.66934 2.68920 2.71241 2.75109 2.75415 Alpha virt. eigenvalues -- 2.75909 2.76993 2.78912 2.87274 2.89167 Alpha virt. eigenvalues -- 2.89826 2.98179 2.99800 3.16764 3.20322 Alpha virt. eigenvalues -- 3.42062 3.42293 4.08006 4.08348 4.10270 Alpha virt. eigenvalues -- 4.10329 4.11872 4.11887 4.19072 4.19715 Alpha virt. eigenvalues -- 4.27662 4.32959 4.33147 4.35431 4.44207 Alpha virt. eigenvalues -- 4.48251 4.71725 4.72263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.875361 0.548820 -0.025005 -0.043547 -0.011257 0.505125 2 C 0.548820 4.859260 0.542971 -0.036042 -0.034060 -0.034331 3 C -0.025005 0.542971 4.871395 0.520539 -0.010815 -0.047189 4 C -0.043547 -0.036042 0.520539 5.021769 0.527584 -0.061616 5 C -0.011257 -0.034060 -0.010815 0.527584 4.603641 0.509064 6 C 0.505125 -0.034331 -0.047189 -0.061616 0.509064 5.043937 7 H -0.046372 0.004793 0.000337 0.006235 -0.044869 0.353692 8 C 0.006496 0.000405 0.007001 -0.064776 0.381841 -0.042028 9 C -0.000320 0.000027 0.000099 -0.014798 -0.015004 0.006868 10 C 0.000001 0.000000 -0.000003 0.000311 0.004191 -0.000206 11 C 0.000000 -0.000000 0.000000 0.000006 0.000061 -0.000004 12 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 14 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 16 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 -0.000002 -0.000036 -0.000001 24 H -0.000000 -0.000000 0.000000 0.000005 -0.000092 0.000004 25 H 0.000009 -0.000005 0.000117 0.004050 -0.013179 0.000032 26 H 0.000348 -0.000008 -0.000147 0.006408 -0.041068 -0.010211 27 H 0.000249 0.004886 -0.048254 0.349637 -0.037664 0.006498 28 H 0.004574 -0.043023 0.357372 -0.039122 0.003230 0.000871 29 H -0.042977 0.358834 -0.043014 0.004749 0.000664 0.004689 30 H 0.357393 -0.043027 0.004617 0.000807 0.003346 -0.038926 7 8 9 10 11 12 1 C -0.046372 0.006496 -0.000320 0.000001 0.000000 0.000000 2 C 0.004793 0.000405 0.000027 0.000000 -0.000000 0.000000 3 C 0.000337 0.007001 0.000099 -0.000003 0.000000 0.000000 4 C 0.006235 -0.064776 -0.014798 0.000311 0.000006 -0.000000 5 C -0.044869 0.381841 -0.015004 0.004191 0.000061 0.000000 6 C 0.353692 -0.042028 0.006868 -0.000206 -0.000004 -0.000000 7 H 0.605234 -0.010040 0.000263 -0.000011 -0.000001 -0.000000 8 C -0.010040 4.991917 0.601770 -0.022665 -0.004289 0.000061 9 C 0.000263 0.601770 5.014767 0.360022 -0.022673 0.004191 10 C -0.000011 -0.022665 0.360022 5.014768 0.601772 -0.014999 11 C -0.000001 -0.004289 -0.022673 0.601772 4.991887 0.381859 12 C -0.000000 0.000061 0.004191 -0.014999 0.381859 4.603619 13 C -0.000000 0.000006 0.000310 -0.014803 -0.064780 0.527575 14 C 0.000000 0.000000 -0.000003 0.000099 0.007001 -0.010810 15 C -0.000000 -0.000000 0.000000 0.000027 0.000405 -0.034061 16 C -0.000000 0.000000 0.000001 -0.000320 0.006496 -0.011254 17 C 0.000000 -0.000004 -0.000206 0.006871 -0.042018 0.509045 18 H -0.000000 -0.000001 -0.000011 0.000263 -0.010041 -0.044868 19 H 0.000000 -0.000000 -0.000000 0.000002 -0.000163 0.003345 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000664 21 H 0.000000 0.000000 -0.000000 0.000003 -0.000178 0.003230 22 H 0.000000 -0.000007 -0.000028 0.005753 -0.014670 -0.037659 23 H 0.000000 0.001221 -0.004906 -0.065019 0.356077 -0.041069 24 H 0.000001 -0.002758 -0.047758 0.354524 -0.040001 -0.013183 25 H 0.000007 -0.040012 0.354534 -0.047757 -0.002754 -0.000092 26 H 0.007704 0.356080 -0.065013 -0.004905 0.001222 -0.000036 27 H -0.000176 -0.014666 0.005754 -0.000028 -0.000007 -0.000000 28 H 0.000018 -0.000178 0.000003 -0.000000 0.000000 -0.000000 29 H -0.000180 0.000005 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.005633 -0.000163 0.000002 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 2 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 3 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 6 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 C 0.000006 0.000000 -0.000000 0.000000 -0.000004 -0.000001 9 C 0.000310 -0.000003 0.000000 0.000001 -0.000206 -0.000011 10 C -0.014803 0.000099 0.000027 -0.000320 0.006871 0.000263 11 C -0.064780 0.007001 0.000405 0.006496 -0.042018 -0.010041 12 C 0.527575 -0.010810 -0.034061 -0.011254 0.509045 -0.044868 13 C 5.021790 0.520549 -0.036042 -0.043543 -0.061633 0.006235 14 C 0.520549 4.871387 0.542966 -0.025004 -0.047190 0.000337 15 C -0.036042 0.542966 4.859261 0.548821 -0.034329 0.004793 16 C -0.043543 -0.025004 0.548821 4.875370 0.505108 -0.046373 17 C -0.061633 -0.047190 -0.034329 0.505108 5.043991 0.353692 18 H 0.006235 0.000337 0.004793 -0.046373 0.353692 0.605233 19 H 0.000807 0.004617 -0.043027 0.357394 -0.038925 -0.005633 20 H 0.004749 -0.043014 0.358834 -0.042977 0.004689 -0.000180 21 H -0.039122 0.357373 -0.043022 0.004574 0.000871 0.000018 22 H 0.349638 -0.048258 0.004887 0.000249 0.006498 -0.000176 23 H 0.006409 -0.000147 -0.000008 0.000349 -0.010215 0.007707 24 H 0.004050 0.000117 -0.000005 0.000009 0.000032 0.000007 25 H 0.000005 0.000000 -0.000000 -0.000000 0.000004 0.000001 26 H -0.000002 -0.000000 0.000000 -0.000000 -0.000001 0.000000 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 C 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000005 5 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000036 -0.000092 6 C 0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.000004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 8 C -0.000000 0.000000 0.000000 -0.000007 0.001221 -0.002758 9 C -0.000000 -0.000000 -0.000000 -0.000028 -0.004906 -0.047758 10 C 0.000002 -0.000000 0.000003 0.005753 -0.065019 0.354524 11 C -0.000163 0.000005 -0.000178 -0.014670 0.356077 -0.040001 12 C 0.003345 0.000664 0.003230 -0.037659 -0.041069 -0.013183 13 C 0.000807 0.004749 -0.039122 0.349638 0.006409 0.004050 14 C 0.004617 -0.043014 0.357373 -0.048258 -0.000147 0.000117 15 C -0.043027 0.358834 -0.043022 0.004887 -0.000008 -0.000005 16 C 0.357394 -0.042977 0.004574 0.000249 0.000349 0.000009 17 C -0.038925 0.004689 0.000871 0.006498 -0.010215 0.000032 18 H -0.005633 -0.000180 0.000018 -0.000176 0.007707 0.000007 19 H 0.596966 -0.005488 -0.000189 0.000017 -0.000009 0.000000 20 H -0.005488 0.598706 -0.005441 -0.000179 -0.000000 -0.000000 21 H -0.000189 -0.005441 0.597410 -0.005608 0.000002 0.000005 22 H 0.000017 -0.000179 -0.005608 0.606341 -0.000025 0.005600 23 H -0.000009 -0.000000 0.000002 -0.000025 0.614171 0.006621 24 H 0.000000 -0.000000 0.000005 0.005600 0.006621 0.587568 25 H 0.000000 0.000000 0.000000 0.000004 0.000888 0.003219 26 H 0.000000 0.000000 0.000000 0.000002 0.000174 0.000887 27 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000004 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000009 0.000348 0.000249 0.004574 -0.042977 0.357393 2 C -0.000005 -0.000008 0.004886 -0.043023 0.358834 -0.043027 3 C 0.000117 -0.000147 -0.048254 0.357372 -0.043014 0.004617 4 C 0.004050 0.006408 0.349637 -0.039122 0.004749 0.000807 5 C -0.013179 -0.041068 -0.037664 0.003230 0.000664 0.003346 6 C 0.000032 -0.010211 0.006498 0.000871 0.004689 -0.038926 7 H 0.000007 0.007704 -0.000176 0.000018 -0.000180 -0.005633 8 C -0.040012 0.356080 -0.014666 -0.000178 0.000005 -0.000163 9 C 0.354534 -0.065013 0.005754 0.000003 -0.000000 0.000002 10 C -0.047757 -0.004905 -0.000028 -0.000000 -0.000000 -0.000000 11 C -0.002754 0.001222 -0.000007 0.000000 0.000000 -0.000000 12 C -0.000092 -0.000036 -0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000005 -0.000002 0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 C 0.000004 -0.000001 0.000000 -0.000000 -0.000000 0.000000 18 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000004 0.000002 0.000000 0.000000 0.000000 0.000000 23 H 0.000888 0.000174 0.000002 0.000000 0.000000 0.000000 24 H 0.003219 0.000887 0.000004 0.000000 0.000000 0.000000 25 H 0.587559 0.006620 0.005598 0.000005 -0.000000 0.000000 26 H 0.006620 0.614162 -0.000025 0.000002 -0.000000 -0.000009 27 H 0.005598 -0.000025 0.606337 -0.005608 -0.000179 0.000017 28 H 0.000005 0.000002 -0.005608 0.597413 -0.005441 -0.000189 29 H -0.000000 -0.000000 -0.000179 -0.005441 0.598707 -0.005488 30 H 0.000000 -0.000009 0.000017 -0.000189 -0.005488 0.596968 Mulliken charges: 1 1 C -0.128901 2 C -0.129500 3 C -0.130022 4 C -0.182198 5 C 0.174421 6 C -0.196267 7 H 0.128995 8 C -0.145219 9 C -0.177891 10 C -0.177891 11 C -0.145214 12 C 0.174443 13 C -0.182199 14 C -0.130021 15 C -0.129500 16 C -0.128901 17 C -0.196279 18 H 0.128996 19 H 0.130286 20 H 0.129632 21 H 0.130075 22 H 0.127620 23 H 0.127815 24 H 0.141146 25 H 0.141148 26 H 0.127814 27 H 0.127622 28 H 0.130074 29 H 0.129631 30 H 0.130285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001384 2 C 0.000130 3 C 0.000051 4 C -0.054575 5 C 0.174421 6 C -0.067272 8 C -0.017405 9 C -0.036743 10 C -0.036746 11 C -0.017398 12 C 0.174443 13 C -0.054579 14 C 0.000054 15 C 0.000132 16 C 0.001386 17 C -0.067284 Electronic spatial extent (au): = 7224.2198 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= 0.0299 Tot= 0.0299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4997 YY= -90.4253 ZZ= -91.9038 XY= -1.6736 XZ= 0.0048 YZ= -0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4433 YY= -2.4824 ZZ= -3.9609 XY= -1.6736 XZ= 0.0048 YZ= -0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0180 YYY= -0.0062 ZZZ= 0.2135 XYY= -0.1066 XXY= -0.0070 XXZ= -15.3321 XZZ= 0.1023 YZZ= 0.0034 YYZ= -0.4291 XYZ= -33.7825 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8303.9963 YYYY= -415.8069 ZZZZ= -409.5242 XXXY= -96.3618 XXXZ= 0.2901 YYYX= -4.7080 YYYZ= 0.0798 ZZZX= -0.0201 ZZZY= -0.0922 XXYY= -1591.9806 XXZZ= -1609.2116 YYZZ= -119.4487 XXYZ= -0.0442 YYXZ= 0.0342 ZZXY= 8.1031 N-N= 8.688442320763D+02 E-N=-3.168047948896D+03 KE= 6.119854575433D+02 B after Tr= 0.001284 0.001719 0.004726 Rot= 1.000000 0.000865 -0.000096 -0.000066 Ang= 0.10 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 C,9,B9,8,A8,5,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 H,17,B17,16,A16,15,D15,0 H,16,B18,15,A17,14,D16,0 H,15,B19,14,A18,13,D17,0 H,14,B20,13,A19,12,D18,0 H,13,B21,12,A20,17,D19,0 H,11,B22,10,A21,9,D20,0 H,10,B23,9,A22,8,D21,0 H,9,B24,8,A23,5,D22,0 H,8,B25,5,A24,6,D23,0 H,4,B26,5,A25,6,D24,0 H,3,B27,4,A26,5,D25,0 H,2,B28,1,A27,6,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.39490165 B2=1.39835071 B3=1.39155452 B4=1.40768222 B5=1.39416316 B6=1.08774383 B7=1.47145603 B8=1.34283624 B9=1.48420981 B10=1.34283687 B11=1.47145905 B12=1.40768439 B13=1.39155315 B14=1.3983516 B15=1.39489981 B16=1.39416305 B17=1.08774392 B18=1.0868829 B19=1.08660786 B20=1.08699279 B21=1.08619871 B22=1.0902639 B23=1.09157986 B24=1.0915816 B25=1.09026428 B26=1.08620053 B27=1.08699272 B28=1.08660783 B29=1.08688299 A1=119.409262 A2=120.45100408 A3=120.92006215 A4=120.05786023 A5=119.6730749 A6=118.67096223 A7=127.58162558 A8=123.9435714 A9=123.94225325 A10=127.58427267 A11=123.48422711 A12=120.92015139 A13=120.45107727 A14=119.40923724 A15=120.05776356 A16=119.67294958 A17=120.19011246 A18=120.2403057 A19=119.57276814 A20=119.89676155 A21=117.6997298 A22=116.28264609 A23=119.76501842 A24=114.71605144 A25=119.89618375 A26=119.57278835 A27=120.35042475 A28=120.19017179 D1=0.02872633 D2=0.05198431 D3=-0.03511415 D4=-179.97075883 D5=-179.91354808 D6=177.78756564 D7=179.26077716 D8=97.85054154 D9=179.26407092 D10=-2.02014741 D11=179.92066812 D12=0.04577721 D13=0.02474121 D14=-0.03135648 D15=-179.97148511 D16=179.95635935 D17=179.96535611 D18=179.97294817 D19=179.75241676 D20=-1.16326782 D21=-83.23693289 D22=0.37685689 D23=-1.77851977 D24=179.72052449 D25=179.97047983 D26=-179.96771231 D27=179.95061006 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FTS\RB3LYP\6-31G(d)\C16H14\BESSELMAN\22-Apr-2024 \0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2 TS\\0,1\C,-0.03769 93023,-0.0563247982,0.0395978398\C,-0.0197825699,-0.0345959611,1.43421 51565\C,1.2069142779,-0.0035685364,2.1047648174\C,2.4010795947,0.00623 40157,1.3904139925\C,2.4021380588,-0.013657178,-0.0171272909\C,1.15972 31482,-0.0463234395,-0.6743842142\H,1.1384403604,-0.0629113855,-1.7617 93297\C,3.6298180874,-0.0027150457,-0.8282159891\C,4.8982331082,0.0682 818333,-0.393139051\C,6.0828760925,0.0577002355,-1.2872239485\C,6.7335 39095,1.1637374855,-1.6828628202\C,7.9189481064,1.2455475588,-2.550793 8858\C,8.5792095045,0.1168773423,-3.0720747808\C,9.6963100113,0.256345 6717,-3.8900327256\C,10.1863456824,1.5263624997,-4.2098912805\C,9.5454 655265,2.6559846948,-3.7009985618\C,8.4263173727,2.514276116,-2.881781 4445\H,7.9311242958,3.3994304108,-2.4887515268\H,9.9160012056,3.649194 2753,-3.9408995413\H,11.0592364681,1.6312765467,-4.8484610602\H,10.189 5405571,-0.6302277002,-4.2802436982\H,8.217914631,-0.8795085443,-2.834 3589273\H,6.3535315364,2.125816355,-1.338372087\H,6.4339616564,-0.9232 574174,-1.6128120483\H,5.101588973,0.1203758157,0.6780672779\H,3.46533 56141,-0.0522431871,-1.904862947\H,3.3422406912,0.0270071558,1.9322773 183\H,1.2316592558,0.0117261177,3.1913682099\H,-0.9501894479,-0.042796 2718,1.9954569739\H,-0.9839533847,-0.0813281783,-0.4945301288\\Version =ES64L-G16RevC.01\State=1-A\HF=-618.1014228\RMSD=5.724e-09\RMSF=8.033e -07\Dipole=0.0050239,-0.0082955,0.0066252\Quadrupole=2.535201,-2.50245 88,-0.0327422,0.4363574,-3.5318462,0.2278784\PG=C01 [X(C16H14)]\\@ The archive entry for this job was punched. WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 47 minutes 52.0 seconds. Elapsed time: 0 days 0 hours 48 minutes 49.4 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 10:25:49 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" ----------------------------------------------- C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2 TS ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0376993023,-0.0563247982,0.0395978398 C,0,-0.0197825699,-0.0345959611,1.4342151565 C,0,1.2069142779,-0.0035685364,2.1047648174 C,0,2.4010795947,0.0062340157,1.3904139925 C,0,2.4021380588,-0.013657178,-0.0171272909 C,0,1.1597231482,-0.0463234395,-0.6743842142 H,0,1.1384403604,-0.0629113855,-1.761793297 C,0,3.6298180874,-0.0027150457,-0.8282159891 C,0,4.8982331082,0.0682818333,-0.393139051 C,0,6.0828760925,0.0577002355,-1.2872239485 C,0,6.733539095,1.1637374855,-1.6828628202 C,0,7.9189481064,1.2455475588,-2.5507938858 C,0,8.5792095045,0.1168773423,-3.0720747808 C,0,9.6963100113,0.2563456717,-3.8900327256 C,0,10.1863456824,1.5263624997,-4.2098912805 C,0,9.5454655265,2.6559846948,-3.7009985618 C,0,8.4263173727,2.514276116,-2.8817814445 H,0,7.9311242958,3.3994304108,-2.4887515268 H,0,9.9160012056,3.6491942753,-3.9408995413 H,0,11.0592364681,1.6312765467,-4.8484610602 H,0,10.1895405571,-0.6302277002,-4.2802436982 H,0,8.217914631,-0.8795085443,-2.8343589273 H,0,6.3535315364,2.125816355,-1.338372087 H,0,6.4339616564,-0.9232574174,-1.6128120483 H,0,5.101588973,0.1203758157,0.6780672779 H,0,3.4653356141,-0.0522431871,-1.904862947 H,0,3.3422406912,0.0270071558,1.9322773183 H,0,1.2316592558,0.0117261177,3.1913682099 H,0,-0.9501894479,-0.0427962718,1.9954569739 H,0,-0.9839533847,-0.0813281783,-0.4945301288 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3949 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3942 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3984 calculate D2E/DX2 analytically ! ! R5 R(2,29) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,28) 1.087 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4077 calculate D2E/DX2 analytically ! ! R9 R(4,27) 1.0862 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4059 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4715 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3428 calculate D2E/DX2 analytically ! ! R14 R(8,26) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4842 calculate D2E/DX2 analytically ! ! R16 R(9,25) 1.0916 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3428 calculate D2E/DX2 analytically ! ! R18 R(10,24) 1.0916 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.4715 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.0903 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4077 calculate D2E/DX2 analytically ! ! R22 R(12,17) 1.4059 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3916 calculate D2E/DX2 analytically ! ! R24 R(13,22) 1.0862 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3984 calculate D2E/DX2 analytically ! ! R26 R(14,21) 1.087 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.3949 calculate D2E/DX2 analytically ! ! R28 R(15,20) 1.0866 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.3942 calculate D2E/DX2 analytically ! ! R30 R(16,19) 1.0869 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0579 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 120.1902 calculate D2E/DX2 analytically ! ! A3 A(6,1,30) 119.752 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4093 calculate D2E/DX2 analytically ! ! A5 A(1,2,29) 120.3504 calculate D2E/DX2 analytically ! ! A6 A(3,2,29) 120.2403 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.451 calculate D2E/DX2 analytically ! ! A8 A(2,3,28) 119.9762 calculate D2E/DX2 analytically ! ! A9 A(4,3,28) 119.5728 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.9201 calculate D2E/DX2 analytically ! ! A11 A(3,4,27) 119.1836 calculate D2E/DX2 analytically ! ! A12 A(5,4,27) 119.8962 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.8465 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.4825 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.671 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.3152 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.6731 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.0117 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 127.5816 calculate D2E/DX2 analytically ! ! A20 A(5,8,26) 114.7161 calculate D2E/DX2 analytically ! ! A21 A(9,8,26) 117.701 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 123.9436 calculate D2E/DX2 analytically ! ! A23 A(8,9,25) 119.765 calculate D2E/DX2 analytically ! ! A24 A(10,9,25) 116.2827 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 123.9423 calculate D2E/DX2 analytically ! ! A26 A(9,10,24) 116.2826 calculate D2E/DX2 analytically ! ! A27 A(11,10,24) 119.7663 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 127.5843 calculate D2E/DX2 analytically ! ! A29 A(10,11,23) 117.6997 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 114.7148 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 123.4842 calculate D2E/DX2 analytically ! ! A32 A(11,12,17) 118.6696 calculate D2E/DX2 analytically ! ! A33 A(13,12,17) 117.8462 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.9202 calculate D2E/DX2 analytically ! ! A35 A(12,13,22) 119.8968 calculate D2E/DX2 analytically ! ! A36 A(14,13,22) 119.1829 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.4511 calculate D2E/DX2 analytically ! ! A38 A(13,14,21) 119.5728 calculate D2E/DX2 analytically ! ! A39 A(15,14,21) 119.9761 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 119.4092 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 120.2403 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 120.3504 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 120.0578 calculate D2E/DX2 analytically ! ! A44 A(15,16,19) 120.1901 calculate D2E/DX2 analytically ! ! A45 A(17,16,19) 119.7521 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.3155 calculate D2E/DX2 analytically ! ! A47 A(12,17,18) 119.0116 calculate D2E/DX2 analytically ! ! A48 A(16,17,18) 119.6729 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0351 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,29) -179.9677 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) 179.9506 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,29) 0.018 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0392 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.9708 calculate D2E/DX2 analytically ! ! D7 D(30,1,6,5) 179.9751 calculate D2E/DX2 analytically ! ! D8 D(30,1,6,7) 0.0435 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0287 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,28) -179.8894 calculate D2E/DX2 analytically ! ! D11 D(29,2,3,4) 179.9614 calculate D2E/DX2 analytically ! ! D12 D(29,2,3,28) 0.0432 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.052 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,27) -179.7922 calculate D2E/DX2 analytically ! ! D15 D(28,3,4,5) 179.9705 calculate D2E/DX2 analytically ! ! D16 D(28,3,4,27) 0.1263 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.1225 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 179.909 calculate D2E/DX2 analytically ! ! D19 D(27,4,5,6) 179.7205 calculate D2E/DX2 analytically ! ! D20 D(27,4,5,8) -0.2479 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.1164 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -179.9515 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -179.9135 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0185 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) -2.2442 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,26) 178.1897 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 177.7876 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,26) -1.7785 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 179.2608 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,25) 0.3769 calculate D2E/DX2 analytically ! ! D31 D(26,8,9,10) -1.1844 calculate D2E/DX2 analytically ! ! D32 D(26,8,9,25) 179.9317 calculate D2E/DX2 analytically ! ! D33 D(8,9,10,11) 97.8505 calculate D2E/DX2 analytically ! ! D34 D(8,9,10,24) -83.2369 calculate D2E/DX2 analytically ! ! D35 D(25,9,10,11) -83.23 calculate D2E/DX2 analytically ! ! D36 D(25,9,10,24) 95.6825 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,12) 179.2641 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,23) -1.1633 calculate D2E/DX2 analytically ! ! D39 D(24,10,11,12) 0.3873 calculate D2E/DX2 analytically ! ! D40 D(24,10,11,23) 179.96 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,13) -2.0201 calculate D2E/DX2 analytically ! ! D42 D(10,11,12,17) 178.0071 calculate D2E/DX2 analytically ! ! D43 D(23,11,12,13) 178.3964 calculate D2E/DX2 analytically ! ! D44 D(23,11,12,17) -1.5764 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,14) 179.9207 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,22) -0.2205 calculate D2E/DX2 analytically ! ! D47 D(17,12,13,14) -0.1064 calculate D2E/DX2 analytically ! ! D48 D(17,12,13,22) 179.7524 calculate D2E/DX2 analytically ! ! D49 D(11,12,17,16) -179.9257 calculate D2E/DX2 analytically ! ! D50 D(11,12,17,18) 0.0137 calculate D2E/DX2 analytically ! ! D51 D(13,12,17,16) 0.1 calculate D2E/DX2 analytically ! ! D52 D(13,12,17,18) -179.9606 calculate D2E/DX2 analytically ! ! D53 D(12,13,14,15) 0.0458 calculate D2E/DX2 analytically ! ! D54 D(12,13,14,21) 179.9729 calculate D2E/DX2 analytically ! ! D55 D(22,13,14,15) -179.814 calculate D2E/DX2 analytically ! ! D56 D(22,13,14,21) 0.1132 calculate D2E/DX2 analytically ! ! D57 D(13,14,15,16) 0.0247 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,20) 179.9654 calculate D2E/DX2 analytically ! ! D59 D(21,14,15,16) -179.9021 calculate D2E/DX2 analytically ! ! D60 D(21,14,15,20) 0.0385 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,17) -0.0314 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,19) 179.9564 calculate D2E/DX2 analytically ! ! D63 D(20,15,16,17) -179.9719 calculate D2E/DX2 analytically ! ! D64 D(20,15,16,19) 0.0158 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,12) -0.0325 calculate D2E/DX2 analytically ! ! D66 D(15,16,17,18) -179.9715 calculate D2E/DX2 analytically ! ! D67 D(19,16,17,12) 179.9798 calculate D2E/DX2 analytically ! ! D68 D(19,16,17,18) 0.0407 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037699 -0.056325 0.039598 2 6 0 -0.019783 -0.034596 1.434215 3 6 0 1.206914 -0.003569 2.104765 4 6 0 2.401080 0.006234 1.390414 5 6 0 2.402138 -0.013657 -0.017127 6 6 0 1.159723 -0.046323 -0.674384 7 1 0 1.138440 -0.062911 -1.761793 8 6 0 3.629818 -0.002715 -0.828216 9 6 0 4.898233 0.068282 -0.393139 10 6 0 6.082876 0.057700 -1.287224 11 6 0 6.733539 1.163737 -1.682863 12 6 0 7.918948 1.245548 -2.550794 13 6 0 8.579210 0.116877 -3.072075 14 6 0 9.696310 0.256346 -3.890033 15 6 0 10.186346 1.526362 -4.209891 16 6 0 9.545466 2.655985 -3.700999 17 6 0 8.426317 2.514276 -2.881781 18 1 0 7.931124 3.399430 -2.488752 19 1 0 9.916001 3.649194 -3.940900 20 1 0 11.059236 1.631277 -4.848461 21 1 0 10.189541 -0.630228 -4.280244 22 1 0 8.217915 -0.879509 -2.834359 23 1 0 6.353532 2.125816 -1.338372 24 1 0 6.433962 -0.923257 -1.612812 25 1 0 5.101589 0.120376 0.678067 26 1 0 3.465336 -0.052243 -1.904863 27 1 0 3.342241 0.027007 1.932277 28 1 0 1.231659 0.011726 3.191368 29 1 0 -0.950189 -0.042796 1.995457 30 1 0 -0.983953 -0.081328 -0.494530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394902 0.000000 3 C 2.411796 1.398351 0.000000 4 C 2.788595 2.421603 1.391555 0.000000 5 C 2.440870 2.823567 2.435382 1.407682 0.000000 6 C 1.394163 2.416105 2.779878 2.409797 1.405933 7 H 2.151362 3.399522 3.867620 3.396388 2.154813 8 C 3.769172 4.294088 3.804319 2.536178 1.471456 9 C 4.956432 5.247541 4.457636 3.069314 2.525587 10 C 6.263777 6.682604 5.940063 4.552803 3.894364 11 C 7.092608 7.533892 6.800905 5.436456 4.787689 12 C 8.468367 8.974548 8.263529 6.893177 6.200021 13 C 9.163167 9.709390 9.009157 7.622030 6.892456 14 C 10.501938 11.083082 10.395912 9.009221 8.263004 15 C 11.184550 11.766800 11.083581 9.710025 8.974677 16 C 10.638878 11.184973 10.502930 9.164383 8.469063 17 C 9.315687 9.821465 9.128251 7.800347 7.133542 18 H 9.046377 9.507845 8.825859 7.559306 6.951819 19 H 11.342459 11.882002 11.213426 9.907982 9.234209 20 H 12.242675 12.844914 12.169154 10.794814 10.049525 21 H 11.116961 11.714952 11.038506 9.655132 8.899323 22 H 8.780229 9.316344 8.620693 7.243536 6.519950 23 H 6.892632 7.278307 6.548064 5.249836 4.683647 24 H 6.735312 7.192003 6.479833 5.113459 4.430483 25 H 5.181810 5.179211 4.149617 2.795213 2.790752 26 H 4.006519 4.826573 4.602168 3.463367 2.166893 27 H 3.874684 3.399274 2.142500 1.086201 2.164630 28 H 3.398464 2.157739 1.086993 2.147326 3.415422 29 H 2.158288 1.086608 2.160228 3.405802 3.910172 30 H 1.086883 2.156819 3.400336 3.875452 3.420250 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 C 2.475265 2.661232 0.000000 9 C 3.750825 4.003307 1.342836 0.000000 10 C 4.962240 4.968622 2.496364 1.484210 0.000000 11 C 5.792124 5.728528 3.424050 2.496349 1.342837 12 C 7.132809 6.950530 4.787700 3.894374 2.525619 13 C 7.798996 7.557394 5.435594 4.552872 3.069344 14 C 9.127175 8.824311 6.800306 5.940133 4.457688 15 C 9.821052 9.507027 7.534047 6.682644 5.247610 16 C 9.315768 9.046048 7.093409 6.263778 4.956502 17 C 8.014528 7.810853 5.792994 4.962218 3.750879 18 H 7.811339 7.658775 5.730027 4.968558 4.003355 19 H 10.049845 9.776186 7.908308 7.112491 5.885038 20 H 10.873712 10.527107 8.603985 7.762139 6.318442 21 H 9.740676 9.412059 7.439101 6.602684 5.127973 22 H 7.428173 7.206676 5.083700 4.228256 2.798281 23 H 5.668749 5.671595 3.494212 2.691618 2.086378 24 H 5.428375 5.367023 3.053884 2.197547 1.091580 25 H 4.170758 4.657581 2.109538 1.091582 2.197549 26 H 2.613420 2.331314 1.090264 2.086392 2.691669 27 H 3.400507 4.302439 2.775591 2.798281 4.228145 28 H 3.866857 4.954601 4.680644 5.127929 6.602591 29 H 3.402910 4.298803 5.380632 6.318368 7.762094 30 H 2.151493 2.472013 4.626490 5.884962 7.112508 11 12 13 14 15 11 C 0.000000 12 C 1.471459 0.000000 13 C 2.536203 1.407684 0.000000 14 C 3.804336 2.435384 1.391553 0.000000 15 C 4.294094 2.823571 2.421603 1.398352 0.000000 16 C 3.769165 2.440873 2.788595 2.411795 1.394900 17 C 2.475249 1.405933 2.409794 2.779874 2.416102 18 H 2.661201 2.154811 3.396386 3.867616 3.399519 19 H 4.626477 3.420253 3.875452 3.400334 2.156817 20 H 5.380638 3.910175 3.405802 2.160229 1.086608 21 H 4.680667 3.415424 2.147325 1.086993 2.157740 22 H 2.775638 2.164637 1.086199 2.142490 3.399268 23 H 1.090264 2.166880 3.463409 4.602180 4.826534 24 H 2.109550 2.790826 2.795249 4.149713 5.179367 25 H 3.053826 4.430470 5.114433 6.480547 7.191918 26 H 3.494145 4.683605 5.248113 6.546844 7.278539 27 H 5.085499 6.521428 7.244133 8.621258 9.317514 28 H 7.440157 8.900257 9.655479 11.038858 11.715766 29 H 8.603804 10.049370 10.794203 12.168666 12.844883 30 H 7.907086 9.233118 9.906417 11.212113 11.881252 16 17 18 19 20 16 C 0.000000 17 C 1.394163 0.000000 18 H 2.151361 1.087744 0.000000 19 H 1.086883 2.151494 2.472014 0.000000 20 H 2.158286 3.402908 4.298800 2.490511 0.000000 21 H 3.398463 3.866854 4.954597 4.301561 2.488703 22 H 3.874683 3.400508 4.302443 4.961560 4.293455 23 H 4.006435 2.613323 2.331151 4.667443 5.891430 24 H 5.181984 4.170899 4.657724 6.200960 6.195824 25 H 6.734506 5.427440 5.365371 7.547581 8.265525 26 H 6.894098 5.670338 5.674350 7.710848 8.316630 27 H 8.782102 7.430310 7.209479 9.530413 10.397313 28 H 11.118282 9.742125 9.413986 11.811783 12.800120 29 H 12.243031 10.874050 10.527810 12.920728 13.923651 30 H 11.342089 10.049345 9.776053 12.025110 12.920068 21 22 23 24 25 21 H 0.000000 22 H 2.457648 0.000000 23 H 5.564652 3.840036 0.000000 24 H 4.615781 2.162540 3.062456 0.000000 25 H 7.143914 4.800874 3.107278 2.848248 0.000000 26 H 7.154819 4.912773 3.661493 3.107523 3.062458 27 H 9.268921 6.878575 4.916301 4.798896 2.162653 28 H 11.682497 9.268843 7.156920 7.142709 4.615717 29 H 12.799339 10.396218 8.316348 8.265622 6.195657 30 H 11.810160 9.528183 7.708582 7.548832 6.200766 26 27 28 29 30 26 H 0.000000 27 H 3.839932 0.000000 28 H 5.564618 2.457661 0.000000 29 H 5.891472 4.293463 2.488703 0.000000 30 H 4.667554 4.961561 4.301563 2.490514 0.000000 Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.261673 -0.781390 -0.999813 2 6 0 -5.880089 0.195556 -0.219501 3 6 0 -5.107589 0.967185 0.654122 4 6 0 -3.733834 0.765435 0.746412 5 6 0 -3.092608 -0.214642 -0.034516 6 6 0 -3.885203 -0.981982 -0.906084 7 1 0 -3.409360 -1.745209 -1.517839 8 6 0 -1.645108 -0.474128 0.016409 9 6 0 -0.722215 0.173117 0.746171 10 6 0 0.722184 -0.168331 0.747332 11 6 0 1.645060 0.473977 0.013198 12 6 0 3.092565 0.214183 -0.036077 13 6 0 3.733231 -0.763708 0.748049 14 6 0 5.107057 -0.965683 0.657345 15 6 0 5.880176 -0.196555 -0.217936 16 6 0 5.262293 0.778060 -1.001575 17 6 0 3.885749 0.978877 -0.909433 18 1 0 3.410326 1.740286 -1.523775 19 1 0 5.851108 1.383588 -1.685641 20 1 0 6.952774 -0.356777 -0.285603 21 1 0 5.579252 -1.726596 1.273460 22 1 0 3.153012 -1.370737 1.437026 23 1 0 1.304670 1.282141 -0.634629 24 1 0 1.025668 -0.983324 1.407053 25 1 0 -1.025686 0.992636 1.400269 26 1 0 -1.304711 -1.286437 -0.626211 27 1 0 -3.154143 1.374184 1.434318 28 1 0 -5.580233 1.729788 1.267798 29 1 0 -6.952642 0.355567 -0.288367 30 1 0 -5.850018 -1.388938 -1.682491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3793176 0.1440935 0.1439802 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8442320763 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+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= 268 RedAO= T EigKep= 4.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133844/Gau-94930.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -618.101422849 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 268 NBasis= 268 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 268 NOA= 55 NOB= 55 NVA= 213 NVB= 213 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.26D-14 1.08D-09 XBig12= 4.00D+02 1.28D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.26D-14 1.08D-09 XBig12= 5.33D+01 1.33D+00. 90 vectors produced by pass 2 Test12= 1.26D-14 1.08D-09 XBig12= 4.33D-01 9.71D-02. 90 vectors produced by pass 3 Test12= 1.26D-14 1.08D-09 XBig12= 1.16D-03 4.15D-03. 90 vectors produced by pass 4 Test12= 1.26D-14 1.08D-09 XBig12= 9.75D-07 9.70D-05. 60 vectors produced by pass 5 Test12= 1.26D-14 1.08D-09 XBig12= 1.07D-09 3.32D-06. 4 vectors produced by pass 6 Test12= 1.26D-14 1.08D-09 XBig12= 9.47D-13 8.76D-08. 3 vectors produced by pass 7 Test12= 1.26D-14 1.08D-09 XBig12= 7.77D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 517 with 93 vectors. Isotropic polarizability for W= 0.000000 181.31 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19758 -10.19758 -10.19173 -10.19147 -10.19037 Alpha occ. eigenvalues -- -10.19033 -10.18962 -10.18962 -10.18913 -10.18913 Alpha occ. eigenvalues -- -10.18859 -10.18859 -10.18832 -10.18831 -10.18806 Alpha occ. eigenvalues -- -10.18806 -0.85572 -0.85410 -0.80776 -0.77754 Alpha occ. eigenvalues -- -0.74472 -0.74298 -0.74101 -0.70177 -0.63480 Alpha occ. eigenvalues -- -0.61038 -0.60306 -0.59326 -0.56435 -0.53861 Alpha occ. eigenvalues -- -0.51368 -0.51190 -0.47357 -0.46182 -0.45441 Alpha occ. eigenvalues -- -0.44812 -0.43742 -0.42553 -0.41781 -0.41780 Alpha occ. eigenvalues -- -0.40637 -0.38283 -0.37114 -0.36947 -0.36482 Alpha occ. eigenvalues -- -0.34936 -0.33942 -0.33753 -0.33218 -0.29523 Alpha occ. eigenvalues -- -0.29180 -0.24911 -0.24910 -0.22196 -0.21529 Alpha virt. eigenvalues -- -0.03557 -0.02668 0.00219 0.00221 0.05532 Alpha virt. eigenvalues -- 0.06538 0.09363 0.09714 0.11206 0.11505 Alpha virt. eigenvalues -- 0.13812 0.14794 0.16037 0.16271 0.17040 Alpha virt. eigenvalues -- 0.17229 0.17707 0.17885 0.19175 0.19793 Alpha virt. eigenvalues -- 0.22784 0.22832 0.25290 0.26930 0.29285 Alpha virt. eigenvalues -- 0.29784 0.30490 0.30666 0.31925 0.33613 Alpha virt. eigenvalues -- 0.34647 0.38579 0.38644 0.42023 0.42342 Alpha virt. eigenvalues -- 0.45806 0.49479 0.51447 0.51789 0.53192 Alpha virt. eigenvalues -- 0.53476 0.55282 0.55355 0.55993 0.56598 Alpha virt. eigenvalues -- 0.56852 0.57134 0.57644 0.58581 0.58636 Alpha virt. eigenvalues -- 0.59564 0.59831 0.59899 0.60357 0.60598 Alpha virt. eigenvalues -- 0.61088 0.61966 0.62053 0.62224 0.62299 Alpha virt. eigenvalues -- 0.63104 0.63388 0.65330 0.65470 0.67269 Alpha virt. eigenvalues -- 0.68251 0.70288 0.73855 0.74595 0.75544 Alpha virt. eigenvalues -- 0.78676 0.79441 0.81615 0.83300 0.83341 Alpha virt. eigenvalues -- 0.83363 0.83928 0.84120 0.85238 0.85418 Alpha virt. eigenvalues -- 0.87075 0.87907 0.88015 0.91279 0.91580 Alpha virt. eigenvalues -- 0.93033 0.93303 0.94397 0.94397 0.95287 Alpha virt. eigenvalues -- 0.96038 0.99345 1.00952 1.01957 1.02026 Alpha virt. eigenvalues -- 1.04115 1.04743 1.08636 1.10263 1.14433 Alpha virt. eigenvalues -- 1.15031 1.17344 1.17783 1.19917 1.21452 Alpha virt. eigenvalues -- 1.22362 1.25579 1.25794 1.26768 1.30597 Alpha virt. eigenvalues -- 1.32139 1.34493 1.37873 1.43159 1.43451 Alpha virt. eigenvalues -- 1.43992 1.45170 1.46069 1.46419 1.47697 Alpha virt. eigenvalues -- 1.47720 1.49403 1.49429 1.51304 1.51388 Alpha virt. eigenvalues -- 1.51852 1.54328 1.54337 1.58166 1.74622 Alpha virt. eigenvalues -- 1.76787 1.77583 1.79470 1.80383 1.81312 Alpha virt. eigenvalues -- 1.82044 1.83735 1.86643 1.89898 1.90044 Alpha virt. eigenvalues -- 1.91264 1.91882 1.94006 1.94130 1.97793 Alpha virt. eigenvalues -- 1.97974 2.01211 2.01757 2.04965 2.05248 Alpha virt. eigenvalues -- 2.09874 2.11035 2.13628 2.13817 2.14830 Alpha virt. eigenvalues -- 2.15295 2.15732 2.16451 2.16895 2.21820 Alpha virt. eigenvalues -- 2.23462 2.26057 2.26803 2.27564 2.28838 Alpha virt. eigenvalues -- 2.31272 2.31309 2.33341 2.35184 2.36930 Alpha virt. eigenvalues -- 2.48453 2.49998 2.53431 2.53485 2.59085 Alpha virt. eigenvalues -- 2.59138 2.62013 2.64298 2.64389 2.66143 Alpha virt. eigenvalues -- 2.66934 2.68920 2.71241 2.75109 2.75415 Alpha virt. eigenvalues -- 2.75909 2.76993 2.78912 2.87274 2.89167 Alpha virt. eigenvalues -- 2.89826 2.98179 2.99800 3.16764 3.20322 Alpha virt. eigenvalues -- 3.42062 3.42293 4.08006 4.08348 4.10270 Alpha virt. eigenvalues -- 4.10329 4.11872 4.11887 4.19072 4.19715 Alpha virt. eigenvalues -- 4.27662 4.32959 4.33147 4.35431 4.44207 Alpha virt. eigenvalues -- 4.48251 4.71725 4.72263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.875361 0.548820 -0.025005 -0.043546 -0.011257 0.505125 2 C 0.548820 4.859260 0.542971 -0.036042 -0.034060 -0.034331 3 C -0.025005 0.542971 4.871394 0.520539 -0.010815 -0.047189 4 C -0.043546 -0.036042 0.520539 5.021768 0.527585 -0.061616 5 C -0.011257 -0.034060 -0.010815 0.527585 4.603641 0.509064 6 C 0.505125 -0.034331 -0.047189 -0.061616 0.509064 5.043938 7 H -0.046372 0.004793 0.000337 0.006235 -0.044869 0.353692 8 C 0.006496 0.000405 0.007001 -0.064776 0.381841 -0.042028 9 C -0.000320 0.000027 0.000099 -0.014798 -0.015004 0.006868 10 C 0.000001 0.000000 -0.000003 0.000311 0.004191 -0.000206 11 C 0.000000 -0.000000 0.000000 0.000006 0.000061 -0.000004 12 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 14 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 16 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 -0.000002 -0.000036 -0.000001 24 H -0.000000 -0.000000 0.000000 0.000005 -0.000092 0.000004 25 H 0.000009 -0.000005 0.000117 0.004050 -0.013179 0.000032 26 H 0.000348 -0.000008 -0.000147 0.006408 -0.041068 -0.010211 27 H 0.000249 0.004886 -0.048254 0.349637 -0.037664 0.006498 28 H 0.004574 -0.043023 0.357372 -0.039122 0.003230 0.000871 29 H -0.042977 0.358834 -0.043014 0.004749 0.000664 0.004689 30 H 0.357393 -0.043027 0.004617 0.000807 0.003346 -0.038926 7 8 9 10 11 12 1 C -0.046372 0.006496 -0.000320 0.000001 0.000000 0.000000 2 C 0.004793 0.000405 0.000027 0.000000 -0.000000 0.000000 3 C 0.000337 0.007001 0.000099 -0.000003 0.000000 0.000000 4 C 0.006235 -0.064776 -0.014798 0.000311 0.000006 -0.000000 5 C -0.044869 0.381841 -0.015004 0.004191 0.000061 0.000000 6 C 0.353692 -0.042028 0.006868 -0.000206 -0.000004 -0.000000 7 H 0.605234 -0.010040 0.000263 -0.000011 -0.000001 -0.000000 8 C -0.010040 4.991916 0.601770 -0.022665 -0.004289 0.000061 9 C 0.000263 0.601770 5.014767 0.360022 -0.022673 0.004191 10 C -0.000011 -0.022665 0.360022 5.014767 0.601772 -0.014999 11 C -0.000001 -0.004289 -0.022673 0.601772 4.991888 0.381859 12 C -0.000000 0.000061 0.004191 -0.014999 0.381859 4.603619 13 C -0.000000 0.000006 0.000310 -0.014803 -0.064780 0.527575 14 C 0.000000 0.000000 -0.000003 0.000099 0.007001 -0.010810 15 C -0.000000 -0.000000 0.000000 0.000027 0.000405 -0.034061 16 C -0.000000 0.000000 0.000001 -0.000320 0.006496 -0.011254 17 C 0.000000 -0.000004 -0.000206 0.006871 -0.042018 0.509045 18 H -0.000000 -0.000001 -0.000011 0.000263 -0.010041 -0.044868 19 H 0.000000 -0.000000 -0.000000 0.000002 -0.000163 0.003345 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000664 21 H 0.000000 0.000000 -0.000000 0.000003 -0.000178 0.003230 22 H 0.000000 -0.000007 -0.000028 0.005753 -0.014670 -0.037659 23 H 0.000000 0.001221 -0.004906 -0.065019 0.356077 -0.041069 24 H 0.000001 -0.002758 -0.047758 0.354524 -0.040001 -0.013183 25 H 0.000007 -0.040012 0.354534 -0.047757 -0.002754 -0.000092 26 H 0.007704 0.356080 -0.065013 -0.004905 0.001222 -0.000036 27 H -0.000176 -0.014666 0.005754 -0.000028 -0.000007 -0.000000 28 H 0.000018 -0.000178 0.000003 -0.000000 0.000000 -0.000000 29 H -0.000180 0.000005 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.005633 -0.000163 0.000002 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 2 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 3 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 6 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 C 0.000006 0.000000 -0.000000 0.000000 -0.000004 -0.000001 9 C 0.000310 -0.000003 0.000000 0.000001 -0.000206 -0.000011 10 C -0.014803 0.000099 0.000027 -0.000320 0.006871 0.000263 11 C -0.064780 0.007001 0.000405 0.006496 -0.042018 -0.010041 12 C 0.527575 -0.010810 -0.034061 -0.011254 0.509045 -0.044868 13 C 5.021789 0.520549 -0.036042 -0.043543 -0.061633 0.006235 14 C 0.520549 4.871386 0.542966 -0.025004 -0.047190 0.000337 15 C -0.036042 0.542966 4.859261 0.548821 -0.034329 0.004793 16 C -0.043543 -0.025004 0.548821 4.875370 0.505108 -0.046373 17 C -0.061633 -0.047190 -0.034329 0.505108 5.043991 0.353692 18 H 0.006235 0.000337 0.004793 -0.046373 0.353692 0.605233 19 H 0.000807 0.004617 -0.043027 0.357394 -0.038925 -0.005633 20 H 0.004749 -0.043014 0.358834 -0.042977 0.004689 -0.000180 21 H -0.039122 0.357373 -0.043022 0.004574 0.000871 0.000018 22 H 0.349638 -0.048258 0.004887 0.000249 0.006498 -0.000176 23 H 0.006409 -0.000147 -0.000008 0.000349 -0.010215 0.007707 24 H 0.004050 0.000117 -0.000005 0.000009 0.000032 0.000007 25 H 0.000005 0.000000 -0.000000 -0.000000 0.000004 0.000001 26 H -0.000002 -0.000000 0.000000 -0.000000 -0.000001 0.000000 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 C 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000005 5 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000036 -0.000092 6 C 0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.000004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 8 C -0.000000 0.000000 0.000000 -0.000007 0.001221 -0.002758 9 C -0.000000 -0.000000 -0.000000 -0.000028 -0.004906 -0.047758 10 C 0.000002 -0.000000 0.000003 0.005753 -0.065019 0.354524 11 C -0.000163 0.000005 -0.000178 -0.014670 0.356077 -0.040001 12 C 0.003345 0.000664 0.003230 -0.037659 -0.041069 -0.013183 13 C 0.000807 0.004749 -0.039122 0.349638 0.006409 0.004050 14 C 0.004617 -0.043014 0.357373 -0.048258 -0.000147 0.000117 15 C -0.043027 0.358834 -0.043022 0.004887 -0.000008 -0.000005 16 C 0.357394 -0.042977 0.004574 0.000249 0.000349 0.000009 17 C -0.038925 0.004689 0.000871 0.006498 -0.010215 0.000032 18 H -0.005633 -0.000180 0.000018 -0.000176 0.007707 0.000007 19 H 0.596966 -0.005488 -0.000189 0.000017 -0.000009 0.000000 20 H -0.005488 0.598706 -0.005441 -0.000179 -0.000000 -0.000000 21 H -0.000189 -0.005441 0.597410 -0.005608 0.000002 0.000005 22 H 0.000017 -0.000179 -0.005608 0.606341 -0.000025 0.005600 23 H -0.000009 -0.000000 0.000002 -0.000025 0.614171 0.006621 24 H 0.000000 -0.000000 0.000005 0.005600 0.006621 0.587568 25 H 0.000000 0.000000 0.000000 0.000004 0.000888 0.003219 26 H 0.000000 0.000000 0.000000 0.000002 0.000174 0.000887 27 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000004 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000009 0.000348 0.000249 0.004574 -0.042977 0.357393 2 C -0.000005 -0.000008 0.004886 -0.043023 0.358834 -0.043027 3 C 0.000117 -0.000147 -0.048254 0.357372 -0.043014 0.004617 4 C 0.004050 0.006408 0.349637 -0.039122 0.004749 0.000807 5 C -0.013179 -0.041068 -0.037664 0.003230 0.000664 0.003346 6 C 0.000032 -0.010211 0.006498 0.000871 0.004689 -0.038926 7 H 0.000007 0.007704 -0.000176 0.000018 -0.000180 -0.005633 8 C -0.040012 0.356080 -0.014666 -0.000178 0.000005 -0.000163 9 C 0.354534 -0.065013 0.005754 0.000003 -0.000000 0.000002 10 C -0.047757 -0.004905 -0.000028 -0.000000 -0.000000 -0.000000 11 C -0.002754 0.001222 -0.000007 0.000000 0.000000 -0.000000 12 C -0.000092 -0.000036 -0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000005 -0.000002 0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 C 0.000004 -0.000001 0.000000 -0.000000 -0.000000 0.000000 18 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000004 0.000002 0.000000 0.000000 0.000000 0.000000 23 H 0.000888 0.000174 0.000002 0.000000 0.000000 0.000000 24 H 0.003219 0.000887 0.000004 0.000000 0.000000 0.000000 25 H 0.587559 0.006620 0.005598 0.000005 -0.000000 0.000000 26 H 0.006620 0.614162 -0.000025 0.000002 -0.000000 -0.000009 27 H 0.005598 -0.000025 0.606337 -0.005608 -0.000179 0.000017 28 H 0.000005 0.000002 -0.005608 0.597413 -0.005441 -0.000189 29 H -0.000000 -0.000000 -0.000179 -0.005441 0.598707 -0.005488 30 H 0.000000 -0.000009 0.000017 -0.000189 -0.005488 0.596968 Mulliken charges: 1 1 C -0.128902 2 C -0.129501 3 C -0.130022 4 C -0.182198 5 C 0.174421 6 C -0.196268 7 H 0.128995 8 C -0.145219 9 C -0.177892 10 C -0.177890 11 C -0.145214 12 C 0.174443 13 C -0.182199 14 C -0.130021 15 C -0.129500 16 C -0.128901 17 C -0.196280 18 H 0.128996 19 H 0.130286 20 H 0.129632 21 H 0.130075 22 H 0.127620 23 H 0.127816 24 H 0.141145 25 H 0.141148 26 H 0.127814 27 H 0.127622 28 H 0.130074 29 H 0.129631 30 H 0.130285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001384 2 C 0.000130 3 C 0.000052 4 C -0.054575 5 C 0.174421 6 C -0.067272 8 C -0.017404 9 C -0.036743 10 C -0.036745 11 C -0.017399 12 C 0.174443 13 C -0.054579 14 C 0.000054 15 C 0.000132 16 C 0.001386 17 C -0.067284 APT charges: 1 1 C 0.018371 2 C -0.062508 3 C -0.003276 4 C -0.085554 5 C 0.093073 6 C -0.081624 7 H 0.022515 8 C 0.045785 9 C 0.025380 10 C 0.025306 11 C 0.045901 12 C 0.093025 13 C -0.085530 14 C -0.003290 15 C -0.062510 16 C 0.018377 17 C -0.081623 18 H 0.022513 19 H 0.006557 20 H 0.010419 21 H 0.007223 22 H 0.028258 23 H 0.009850 24 H -0.034495 25 H -0.034458 26 H 0.009847 27 H 0.028272 28 H 0.007219 29 H 0.010419 30 H 0.006558 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024929 2 C -0.052089 3 C 0.003943 4 C -0.057281 5 C 0.093073 6 C -0.059110 8 C 0.055632 9 C -0.009078 10 C -0.009189 11 C 0.055751 12 C 0.093025 13 C -0.057273 14 C 0.003933 15 C -0.052090 16 C 0.024934 17 C -0.059110 Electronic spatial extent (au): = 7224.2198 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= 0.0299 Tot= 0.0299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4997 YY= -90.4253 ZZ= -91.9038 XY= -1.6737 XZ= 0.0048 YZ= -0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4433 YY= -2.4824 ZZ= -3.9609 XY= -1.6737 XZ= 0.0048 YZ= -0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0183 YYY= -0.0062 ZZZ= 0.2135 XYY= -0.1066 XXY= -0.0070 XXZ= -15.3319 XZZ= 0.1024 YZZ= 0.0034 YYZ= -0.4291 XYZ= -33.7825 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8303.9964 YYYY= -415.8069 ZZZZ= -409.5242 XXXY= -96.3626 XXXZ= 0.2898 YYYX= -4.7080 YYYZ= 0.0798 ZZZX= -0.0201 ZZZY= -0.0922 XXYY= -1591.9806 XXZZ= -1609.2116 YYZZ= -119.4487 XXYZ= -0.0442 YYXZ= 0.0342 ZZXY= 8.1031 N-N= 8.688442320763D+02 E-N=-3.168047951094D+03 KE= 6.119854583084D+02 Exact polarizability: 316.681 -3.428 116.630 0.009 -0.011 110.607 Approx polarizability: 413.161 -2.134 200.871 0.002 -0.010 193.131 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -207.2387 -3.8324 -1.8708 -0.0004 0.0005 0.0010 Low frequencies --- 3.4061 11.4023 25.7670 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3384608 5.6869371 7.0307472 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 A A A Frequencies -- -207.2387 11.3458 25.7515 Red. masses -- 1.7830 3.5828 3.1864 Frc consts -- 0.0451 0.0003 0.0012 IR Inten -- 0.1652 0.0007 0.0061 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.03 -0.12 0.13 0.05 -0.00 -0.06 2 6 0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.05 -0.05 3 6 0.00 -0.01 0.01 0.02 0.11 -0.12 -0.05 -0.09 0.03 4 6 0.01 0.01 -0.01 0.02 0.12 -0.13 -0.06 -0.07 0.09 5 6 0.02 0.02 -0.02 -0.00 0.01 -0.01 -0.00 -0.01 0.07 6 6 0.02 0.01 -0.01 -0.03 -0.11 0.12 0.05 0.01 -0.00 7 1 0.02 0.03 -0.03 -0.05 -0.19 0.21 0.09 0.05 -0.02 8 6 0.04 0.09 -0.09 -0.00 0.00 -0.01 0.00 0.02 0.11 9 6 -0.01 -0.06 0.11 0.00 0.00 -0.01 0.00 0.19 -0.04 10 6 0.01 0.06 0.11 -0.00 -0.00 -0.01 0.00 0.19 0.04 11 6 -0.04 -0.09 -0.09 0.00 -0.00 -0.01 0.00 0.02 -0.12 12 6 -0.02 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 -0.01 -0.07 13 6 -0.01 -0.01 -0.01 -0.02 -0.12 -0.13 -0.06 -0.07 -0.09 14 6 -0.00 0.01 0.01 -0.02 -0.11 -0.12 -0.05 -0.08 -0.03 15 6 -0.01 0.02 0.01 0.01 0.01 0.01 0.00 -0.05 0.05 16 6 -0.01 0.01 0.01 0.03 0.12 0.13 0.05 -0.01 0.06 17 6 -0.02 -0.01 -0.01 0.03 0.11 0.12 0.05 0.01 0.00 18 1 -0.02 -0.03 -0.03 0.05 0.20 0.21 0.09 0.05 0.01 19 1 -0.01 0.01 0.01 0.05 0.21 0.23 0.10 0.02 0.12 20 1 -0.00 0.02 0.02 0.01 0.02 0.02 0.00 -0.07 0.09 21 1 -0.00 0.01 0.01 -0.04 -0.20 -0.21 -0.10 -0.13 -0.05 22 1 -0.01 -0.04 -0.04 -0.05 -0.23 -0.24 -0.10 -0.11 -0.17 23 1 -0.09 -0.28 -0.30 0.01 0.01 0.00 0.01 -0.11 -0.28 24 1 0.10 0.33 0.41 -0.00 0.00 -0.00 -0.00 0.35 0.23 25 1 -0.10 -0.33 0.41 0.00 0.00 -0.00 -0.00 0.35 -0.24 26 1 0.09 0.28 -0.30 -0.01 -0.01 0.01 0.01 -0.11 0.28 27 1 0.01 0.04 -0.04 0.05 0.22 -0.24 -0.10 -0.12 0.17 28 1 0.00 -0.01 0.01 0.04 0.20 -0.21 -0.10 -0.13 0.06 29 1 0.00 -0.02 0.02 -0.01 -0.02 0.02 0.00 -0.07 -0.09 30 1 0.01 -0.01 0.01 -0.05 -0.21 0.23 0.10 0.02 -0.12 4 5 6 A A A Frequencies -- 40.1962 46.8186 134.1740 Red. masses -- 5.0688 3.8852 4.7106 Frc consts -- 0.0048 0.0050 0.0500 IR Inten -- 0.1264 0.1695 0.0363 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.11 0.02 -0.11 0.04 0.00 0.05 0.02 2 6 0.06 0.03 -0.20 -0.03 -0.17 0.08 0.10 0.12 0.01 3 6 -0.00 0.04 -0.14 -0.05 -0.10 0.03 0.18 0.03 0.02 4 6 -0.02 0.01 -0.01 -0.03 0.03 -0.05 0.15 -0.11 0.01 5 6 0.04 -0.02 0.07 0.02 0.08 -0.07 0.06 -0.16 -0.01 6 6 0.10 -0.03 0.02 0.04 0.02 -0.04 -0.02 -0.10 0.01 7 1 0.14 -0.05 0.08 0.08 0.07 -0.07 -0.09 -0.14 0.00 8 6 0.03 -0.03 0.18 0.03 0.17 -0.11 0.05 -0.14 -0.05 9 6 -0.00 -0.01 0.20 -0.00 0.08 0.01 -0.01 -0.09 -0.01 10 6 0.00 0.01 0.20 -0.00 0.08 -0.02 0.01 0.09 -0.01 11 6 -0.03 0.03 0.18 0.03 0.17 0.11 -0.05 0.14 -0.05 12 6 -0.04 0.02 0.07 0.02 0.08 0.07 -0.06 0.16 -0.01 13 6 0.01 -0.01 -0.01 -0.03 0.03 0.05 -0.15 0.11 0.01 14 6 0.00 -0.04 -0.14 -0.05 -0.10 -0.03 -0.18 -0.03 0.02 15 6 -0.06 -0.04 -0.20 -0.03 -0.17 -0.07 -0.10 -0.12 0.01 16 6 -0.11 -0.00 -0.11 0.02 -0.11 -0.04 -0.00 -0.05 0.02 17 6 -0.10 0.03 0.02 0.04 0.02 0.04 0.02 0.10 0.01 18 1 -0.14 0.05 0.08 0.08 0.07 0.07 0.09 0.14 0.00 19 1 -0.16 0.00 -0.16 0.04 -0.16 -0.06 0.06 -0.11 0.02 20 1 -0.07 -0.06 -0.30 -0.05 -0.27 -0.14 -0.12 -0.24 -0.01 21 1 0.04 -0.06 -0.20 -0.09 -0.13 -0.05 -0.26 -0.08 0.02 22 1 0.06 -0.01 0.03 -0.04 0.10 0.09 -0.21 0.16 0.01 23 1 -0.07 0.04 0.21 0.08 0.29 0.24 -0.10 0.08 -0.11 24 1 0.02 -0.01 0.17 -0.03 -0.06 -0.17 0.11 0.18 0.04 25 1 -0.02 0.01 0.17 -0.03 -0.06 0.17 -0.11 -0.18 0.04 26 1 0.07 -0.04 0.21 0.08 0.29 -0.24 0.10 -0.08 -0.11 27 1 -0.07 0.01 0.03 -0.04 0.10 -0.09 0.21 -0.16 0.01 28 1 -0.04 0.06 -0.20 -0.09 -0.13 0.05 0.26 0.08 0.02 29 1 0.07 0.06 -0.30 -0.05 -0.27 0.14 0.12 0.24 -0.01 30 1 0.17 -0.00 -0.16 0.04 -0.16 0.07 -0.06 0.11 0.02 7 8 9 A A A Frequencies -- 165.6332 185.0951 259.7738 Red. masses -- 2.9174 4.4117 3.6104 Frc consts -- 0.0472 0.0891 0.1435 IR Inten -- 0.5071 0.1397 0.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.02 -0.12 0.02 -0.02 0.03 0.01 -0.02 2 6 0.00 0.00 -0.09 -0.11 0.09 -0.11 -0.03 -0.11 0.07 3 6 -0.07 0.01 -0.03 -0.11 0.02 -0.03 -0.05 0.00 -0.01 4 6 -0.07 0.02 0.08 -0.13 -0.08 0.07 -0.02 0.13 -0.06 5 6 -0.01 0.02 0.12 -0.11 -0.08 0.08 0.01 0.09 0.01 6 6 0.05 -0.01 0.08 -0.14 -0.07 0.08 0.05 0.12 -0.06 7 1 0.10 -0.00 0.12 -0.16 -0.10 0.10 0.09 0.16 -0.07 8 6 -0.01 0.07 0.06 -0.07 -0.01 -0.03 -0.03 -0.11 0.13 9 6 0.04 -0.09 0.13 -0.03 -0.07 -0.01 0.05 -0.12 0.02 10 6 0.04 -0.09 -0.13 0.03 0.07 -0.01 0.05 -0.12 -0.02 11 6 -0.01 0.07 -0.06 0.07 0.01 -0.03 -0.03 -0.11 -0.13 12 6 -0.01 0.02 -0.12 0.11 0.08 0.08 0.01 0.09 -0.01 13 6 -0.07 0.02 -0.08 0.13 0.08 0.06 -0.02 0.13 0.06 14 6 -0.07 0.01 0.03 0.11 -0.02 -0.03 -0.05 0.00 0.01 15 6 0.00 0.00 0.09 0.11 -0.09 -0.10 -0.03 -0.11 -0.07 16 6 0.06 -0.02 0.02 0.12 -0.02 -0.02 0.03 0.01 0.02 17 6 0.05 -0.01 -0.08 0.14 0.07 0.08 0.05 0.12 0.05 18 1 0.10 -0.00 -0.12 0.16 0.10 0.10 0.09 0.16 0.07 19 1 0.11 -0.03 0.06 0.11 -0.04 -0.05 0.07 -0.02 0.03 20 1 0.01 0.02 0.19 0.09 -0.20 -0.21 -0.06 -0.25 -0.16 21 1 -0.12 0.02 0.09 0.10 -0.06 -0.07 -0.09 -0.03 0.00 22 1 -0.11 0.05 -0.08 0.14 0.09 0.09 -0.05 0.18 0.08 23 1 -0.01 0.23 0.14 0.08 -0.10 -0.18 -0.14 -0.26 -0.26 24 1 0.09 -0.26 -0.38 0.07 0.23 0.17 0.14 0.04 0.13 25 1 0.09 -0.26 0.38 -0.07 -0.23 0.17 0.14 0.04 -0.13 26 1 -0.01 0.22 -0.15 -0.08 0.10 -0.19 -0.14 -0.26 0.27 27 1 -0.11 0.05 0.08 -0.14 -0.09 0.09 -0.05 0.18 -0.08 28 1 -0.12 0.02 -0.09 -0.10 0.06 -0.07 -0.09 -0.03 -0.00 29 1 0.01 0.02 -0.19 -0.09 0.20 -0.21 -0.06 -0.25 0.17 30 1 0.11 -0.03 -0.06 -0.11 0.04 -0.05 0.07 -0.02 -0.03 10 11 12 A A A Frequencies -- 289.0585 400.2766 410.6956 Red. masses -- 4.8503 3.8038 3.1921 Frc consts -- 0.2388 0.3591 0.3172 IR Inten -- 0.0138 2.4866 0.2643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 -0.03 0.00 -0.06 0.07 -0.06 -0.09 0.11 2 6 -0.10 -0.05 0.10 -0.03 0.03 -0.08 -0.01 0.04 -0.01 3 6 -0.02 0.00 -0.02 -0.06 0.01 -0.02 0.03 0.07 -0.08 4 6 -0.01 0.02 -0.15 -0.06 -0.01 0.11 -0.01 -0.14 0.06 5 6 -0.03 -0.05 -0.08 0.03 0.11 -0.01 0.00 -0.01 -0.07 6 6 -0.09 0.05 -0.13 0.01 0.06 0.05 -0.02 0.04 -0.11 7 1 -0.15 0.06 -0.20 0.04 0.06 0.07 -0.04 0.10 -0.20 8 6 -0.02 -0.14 0.13 0.04 -0.03 -0.15 0.02 0.08 0.03 9 6 -0.04 -0.10 0.16 0.10 -0.09 -0.17 0.01 0.08 0.06 10 6 0.04 0.10 0.16 0.10 -0.09 0.17 -0.01 -0.08 0.06 11 6 0.02 0.14 0.13 0.04 -0.03 0.15 -0.02 -0.08 0.03 12 6 0.03 0.05 -0.08 0.03 0.11 0.01 -0.00 0.01 -0.07 13 6 0.01 -0.02 -0.15 -0.06 -0.01 -0.11 0.01 0.14 0.06 14 6 0.02 -0.01 -0.02 -0.06 0.01 0.03 -0.03 -0.07 -0.08 15 6 0.10 0.05 0.10 -0.03 0.03 0.08 0.01 -0.04 -0.01 16 6 0.11 -0.05 -0.03 0.00 -0.06 -0.08 0.06 0.09 0.10 17 6 0.09 -0.05 -0.13 0.01 0.06 -0.05 0.02 -0.04 -0.11 18 1 0.15 -0.06 -0.20 0.04 0.06 -0.07 0.04 -0.10 -0.20 19 1 0.14 -0.08 -0.03 0.04 -0.18 -0.14 0.12 0.20 0.24 20 1 0.12 0.12 0.25 -0.02 0.05 0.15 0.01 -0.07 -0.01 21 1 -0.04 -0.02 0.01 -0.10 -0.01 0.03 -0.08 -0.14 -0.13 22 1 -0.03 -0.06 -0.21 -0.14 -0.09 -0.25 0.01 0.30 0.21 23 1 -0.02 0.18 0.19 -0.13 -0.16 0.07 -0.09 -0.05 0.10 24 1 0.12 0.07 0.10 0.05 0.05 0.36 -0.08 -0.17 -0.01 25 1 -0.12 -0.07 0.10 0.05 0.05 -0.36 0.08 0.17 -0.01 26 1 0.02 -0.17 0.19 -0.13 -0.16 -0.07 0.09 0.05 0.10 27 1 0.03 0.06 -0.21 -0.14 -0.09 0.25 -0.02 -0.30 0.21 28 1 0.04 0.02 0.01 -0.10 -0.01 -0.03 0.08 0.14 -0.13 29 1 -0.12 -0.12 0.25 -0.02 0.05 -0.15 -0.01 0.07 -0.01 30 1 -0.14 0.08 -0.03 0.04 -0.18 0.14 -0.12 -0.20 0.24 13 14 15 A A A Frequencies -- 415.1792 419.3337 456.9694 Red. masses -- 3.0793 3.5485 5.4106 Frc consts -- 0.3127 0.3676 0.6657 IR Inten -- 0.2027 0.3281 3.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.09 -0.04 0.05 -0.04 -0.13 0.05 0.02 2 6 -0.01 0.02 -0.03 -0.01 0.07 -0.03 -0.17 0.04 0.00 3 6 -0.04 -0.11 0.11 0.01 -0.09 0.09 -0.07 -0.03 -0.04 4 6 0.01 0.10 -0.08 0.02 -0.02 -0.10 -0.05 -0.09 -0.09 5 6 0.01 0.03 -0.00 0.00 -0.01 -0.10 0.06 -0.06 -0.04 6 6 -0.02 -0.09 0.13 -0.06 -0.13 0.04 -0.09 0.01 -0.02 7 1 -0.04 -0.22 0.27 -0.14 -0.26 0.14 -0.21 -0.03 -0.08 8 6 0.01 -0.00 -0.05 0.03 0.13 0.04 0.17 0.05 0.08 9 6 0.03 -0.02 -0.05 0.02 0.13 0.08 0.26 0.02 0.05 10 6 0.03 -0.02 0.05 -0.02 -0.13 0.08 0.26 0.02 -0.05 11 6 0.01 -0.00 0.05 -0.03 -0.13 0.04 0.17 0.05 -0.08 12 6 0.01 0.03 0.00 -0.00 0.01 -0.10 0.06 -0.06 0.04 13 6 0.01 0.10 0.08 -0.02 0.02 -0.10 -0.05 -0.08 0.09 14 6 -0.04 -0.11 -0.11 -0.01 0.10 0.09 -0.07 -0.03 0.04 15 6 -0.01 0.02 0.03 0.01 -0.07 -0.03 -0.17 0.04 -0.00 16 6 0.02 0.09 0.09 0.04 -0.05 -0.04 -0.13 0.05 -0.02 17 6 -0.02 -0.09 -0.13 0.06 0.13 0.04 -0.09 0.00 0.02 18 1 -0.04 -0.22 -0.27 0.14 0.26 0.14 -0.21 -0.03 0.08 19 1 0.06 0.18 0.20 0.08 -0.11 -0.07 -0.11 0.04 -0.01 20 1 -0.00 0.04 0.07 -0.00 -0.14 -0.05 -0.17 0.06 -0.03 21 1 -0.07 -0.23 -0.23 -0.04 0.19 0.23 0.04 0.01 0.00 22 1 0.01 0.21 0.19 -0.07 0.01 -0.14 -0.07 -0.07 0.08 23 1 -0.03 -0.05 0.02 -0.13 -0.07 0.16 0.21 0.05 -0.09 24 1 0.01 0.01 0.10 -0.13 -0.23 -0.01 0.35 0.05 -0.07 25 1 0.01 0.01 -0.10 0.13 0.23 -0.01 0.35 0.05 0.07 26 1 -0.03 -0.05 -0.02 0.13 0.07 0.16 0.21 0.04 0.09 27 1 0.01 0.21 -0.19 0.07 -0.01 -0.14 -0.07 -0.07 -0.08 28 1 -0.07 -0.22 0.23 0.04 -0.19 0.23 0.04 0.01 -0.00 29 1 -0.00 0.04 -0.07 0.00 0.14 -0.05 -0.17 0.06 0.03 30 1 0.06 0.18 -0.20 -0.08 0.11 -0.07 -0.11 0.04 0.01 16 17 18 A A A Frequencies -- 520.3208 520.6372 608.3122 Red. masses -- 3.3229 3.3190 5.9099 Frc consts -- 0.5300 0.5301 1.2885 IR Inten -- 5.4737 1.9159 0.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.06 -0.01 -0.06 0.08 0.01 0.12 0.07 2 6 0.05 0.09 -0.09 -0.00 0.08 -0.11 -0.22 0.00 0.01 3 6 0.01 -0.06 0.08 -0.03 -0.07 0.06 -0.05 -0.05 -0.10 4 6 0.01 -0.00 -0.02 -0.01 0.03 0.00 -0.02 -0.09 -0.06 5 6 0.00 0.12 -0.16 0.05 0.15 -0.13 0.20 -0.04 0.05 6 6 -0.00 -0.02 -0.04 0.01 0.04 0.02 0.03 0.09 0.13 7 1 -0.03 -0.16 0.10 -0.02 -0.09 0.17 -0.10 0.09 0.02 8 6 -0.04 0.02 0.10 0.02 -0.11 -0.01 0.22 -0.04 -0.08 9 6 -0.01 -0.02 0.10 -0.02 -0.11 0.03 0.06 0.04 -0.00 10 6 -0.01 -0.03 -0.10 0.02 0.11 0.03 -0.06 -0.04 0.00 11 6 -0.04 0.02 -0.10 -0.02 0.11 -0.01 -0.22 0.04 -0.08 12 6 0.00 0.12 0.16 -0.05 -0.15 -0.12 -0.20 0.04 0.05 13 6 0.01 -0.00 0.02 0.01 -0.03 0.00 0.02 0.09 -0.06 14 6 0.01 -0.06 -0.08 0.03 0.07 0.06 0.05 0.05 -0.10 15 6 0.05 0.09 0.09 0.01 -0.08 -0.10 0.22 -0.00 0.01 16 6 -0.02 -0.08 -0.06 0.01 0.06 0.08 -0.01 -0.12 0.07 17 6 -0.00 -0.02 0.04 -0.01 -0.04 0.02 -0.03 -0.09 0.13 18 1 -0.03 -0.16 -0.11 0.02 0.09 0.17 0.10 -0.09 0.02 19 1 -0.08 -0.20 -0.23 0.00 0.22 0.22 -0.19 -0.08 -0.04 20 1 0.06 0.13 0.12 -0.00 -0.11 -0.15 0.22 0.02 -0.01 21 1 -0.02 -0.21 -0.25 0.08 0.22 0.22 -0.10 -0.03 -0.09 22 1 0.02 -0.18 -0.13 0.08 0.10 0.18 0.18 -0.04 -0.04 23 1 -0.02 -0.06 -0.21 0.05 0.19 0.05 -0.27 0.08 -0.00 24 1 0.11 0.08 -0.03 0.12 0.03 -0.11 0.01 -0.12 -0.13 25 1 0.12 0.08 0.03 -0.12 -0.03 -0.11 -0.01 0.12 -0.13 26 1 -0.02 -0.06 0.21 -0.05 -0.19 0.06 0.27 -0.08 -0.00 27 1 0.02 -0.18 0.13 -0.08 -0.10 0.18 -0.18 0.04 -0.04 28 1 -0.02 -0.21 0.24 -0.08 -0.23 0.22 0.10 0.03 -0.09 29 1 0.06 0.13 -0.11 0.00 0.11 -0.15 -0.22 -0.02 -0.01 30 1 -0.08 -0.20 0.23 -0.01 -0.22 0.22 0.19 0.08 -0.04 19 20 21 A A A Frequencies -- 634.9107 634.9635 659.8310 Red. masses -- 6.4144 6.4047 4.1791 Frc consts -- 1.5235 1.5214 1.0720 IR Inten -- 0.0333 0.0062 9.9237 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.10 0.13 0.19 0.09 0.13 -0.03 -0.04 -0.11 2 6 0.01 0.07 0.07 0.02 0.07 0.06 0.12 -0.05 0.06 3 6 -0.17 0.15 0.10 -0.17 0.15 0.11 0.02 0.10 0.03 4 6 -0.18 -0.08 -0.11 -0.18 -0.07 -0.11 -0.02 0.02 0.07 5 6 -0.00 -0.07 -0.06 -0.02 -0.07 -0.07 -0.13 0.01 -0.02 6 6 0.16 -0.13 -0.08 0.16 -0.13 -0.10 -0.05 -0.13 -0.06 7 1 0.06 -0.15 -0.13 0.07 -0.16 -0.13 0.04 -0.09 -0.05 8 6 0.00 -0.02 -0.02 -0.01 -0.02 -0.01 -0.07 0.14 0.01 9 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.15 -0.06 -0.05 10 6 -0.01 -0.02 0.02 0.01 0.02 -0.02 0.15 -0.06 0.05 11 6 0.00 -0.02 0.02 0.01 0.02 -0.01 -0.07 0.14 -0.01 12 6 -0.01 -0.07 0.07 0.02 0.07 -0.07 -0.13 0.01 0.02 13 6 -0.18 -0.08 0.11 0.17 0.07 -0.11 -0.02 0.02 -0.07 14 6 -0.17 0.15 -0.11 0.17 -0.15 0.11 0.02 0.10 -0.03 15 6 0.01 0.07 -0.07 -0.02 -0.07 0.06 0.12 -0.05 -0.05 16 6 0.20 0.10 -0.13 -0.19 -0.09 0.13 -0.03 -0.04 0.11 17 6 0.16 -0.13 0.08 -0.16 0.13 -0.10 -0.05 -0.13 0.06 18 1 0.06 -0.15 0.13 -0.06 0.16 -0.13 0.04 -0.09 0.05 19 1 0.10 0.16 -0.16 -0.08 -0.14 0.17 -0.16 0.10 0.12 20 1 -0.01 -0.15 0.14 0.00 0.15 -0.15 0.12 -0.04 -0.08 21 1 -0.07 0.18 -0.15 0.08 -0.17 0.16 -0.07 0.12 0.07 22 1 -0.08 -0.13 0.14 0.07 0.14 -0.14 0.12 -0.06 -0.01 23 1 0.01 -0.02 0.01 -0.00 0.01 -0.02 -0.18 0.01 -0.10 24 1 -0.03 -0.01 0.03 0.03 0.04 -0.00 0.37 0.14 0.18 25 1 -0.03 -0.01 -0.03 -0.03 -0.04 -0.00 0.37 0.14 -0.18 26 1 0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.18 0.01 0.10 27 1 -0.08 -0.13 -0.14 -0.07 -0.14 -0.14 0.12 -0.06 0.01 28 1 -0.07 0.18 0.14 -0.08 0.17 0.17 -0.07 0.12 -0.07 29 1 -0.01 -0.15 -0.14 -0.00 -0.15 -0.15 0.12 -0.04 0.08 30 1 0.10 0.16 0.15 0.09 0.14 0.17 -0.16 0.10 -0.12 22 23 24 A A A Frequencies -- 704.2178 706.4891 756.6490 Red. masses -- 2.0491 1.8884 1.6006 Frc consts -- 0.5987 0.5553 0.5399 IR Inten -- 13.9016 17.7006 48.2156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.09 -0.02 -0.08 0.06 0.01 0.02 0.01 2 6 0.00 0.05 -0.05 0.03 0.04 -0.04 -0.01 0.05 -0.05 3 6 -0.01 -0.08 0.07 -0.02 -0.06 0.08 0.01 -0.01 -0.02 4 6 0.01 0.03 -0.05 0.00 0.04 -0.03 0.01 0.02 -0.05 5 6 -0.00 -0.06 0.06 -0.03 -0.05 0.06 -0.00 -0.06 0.06 6 6 0.01 0.05 -0.05 0.00 0.03 -0.06 0.01 0.04 -0.03 7 1 0.05 0.25 -0.26 0.06 0.24 -0.27 -0.03 -0.09 0.10 8 6 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.01 -0.01 0.05 9 6 0.01 0.02 -0.02 0.02 0.00 -0.02 0.02 0.04 -0.05 10 6 -0.01 -0.02 -0.02 0.02 0.01 0.02 -0.02 -0.04 -0.05 11 6 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 0.01 0.05 12 6 0.00 0.06 0.06 -0.03 -0.05 -0.06 0.00 0.06 0.06 13 6 -0.01 -0.03 -0.05 0.00 0.04 0.03 -0.01 -0.02 -0.05 14 6 0.01 0.08 0.07 -0.02 -0.06 -0.08 -0.01 0.01 -0.02 15 6 -0.00 -0.05 -0.05 0.03 0.04 0.04 0.01 -0.05 -0.05 16 6 0.02 0.07 0.09 -0.02 -0.08 -0.06 -0.01 -0.02 0.01 17 6 -0.01 -0.05 -0.05 0.00 0.03 0.06 -0.01 -0.04 -0.03 18 1 -0.05 -0.25 -0.26 0.06 0.24 0.27 0.03 0.09 0.10 19 1 -0.02 -0.05 -0.05 -0.01 0.08 0.08 0.03 0.24 0.26 20 1 -0.05 -0.27 -0.29 0.08 0.27 0.29 0.07 0.22 0.25 21 1 -0.03 -0.06 -0.07 -0.00 0.09 0.09 0.01 0.24 0.24 22 1 -0.05 -0.25 -0.27 0.07 0.25 0.26 0.02 0.09 0.07 23 1 -0.01 -0.02 -0.00 -0.02 -0.00 -0.00 -0.02 -0.12 -0.09 24 1 -0.03 0.04 0.07 0.02 -0.02 -0.00 -0.05 0.14 0.20 25 1 0.03 -0.04 0.07 0.02 -0.02 0.00 0.06 -0.14 0.20 26 1 0.01 0.02 -0.00 -0.02 -0.00 0.00 0.03 0.12 -0.09 27 1 0.05 0.25 -0.27 0.07 0.25 -0.26 -0.02 -0.09 0.07 28 1 0.03 0.06 -0.07 -0.00 0.09 -0.09 -0.01 -0.24 0.24 29 1 0.05 0.27 -0.29 0.08 0.27 -0.29 -0.07 -0.22 0.24 30 1 0.02 0.05 -0.05 -0.01 0.08 -0.08 -0.03 -0.24 0.26 25 26 27 A A A Frequencies -- 764.6726 824.1710 832.8700 Red. masses -- 1.7887 2.4402 2.6719 Frc consts -- 0.6162 0.9766 1.0920 IR Inten -- 34.5982 0.3514 0.6486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.03 0.04 0.03 0.04 0.04 0.06 2 6 0.04 0.05 -0.06 -0.05 -0.03 0.04 -0.04 0.04 -0.03 3 6 -0.01 0.02 0.02 0.03 -0.05 -0.03 0.05 -0.06 -0.06 4 6 -0.00 0.06 -0.03 0.01 -0.07 -0.01 0.03 -0.03 -0.08 5 6 -0.03 -0.07 0.08 0.02 0.08 -0.08 -0.02 -0.06 0.07 6 6 -0.00 0.02 -0.06 0.02 0.01 0.03 0.03 0.02 0.03 7 1 -0.01 -0.08 0.06 -0.03 -0.10 0.14 0.03 0.16 -0.13 8 6 0.01 -0.03 0.01 -0.09 -0.03 0.12 -0.09 0.13 -0.04 9 6 0.03 0.03 -0.05 0.02 0.04 -0.09 -0.01 -0.07 0.03 10 6 0.03 0.03 0.05 -0.02 -0.04 -0.09 -0.01 -0.07 -0.03 11 6 0.01 -0.03 -0.01 0.09 0.03 0.12 -0.09 0.13 0.04 12 6 -0.03 -0.07 -0.08 -0.02 -0.08 -0.08 -0.02 -0.06 -0.07 13 6 -0.00 0.06 0.03 -0.01 0.07 -0.01 0.03 -0.03 0.08 14 6 -0.01 0.02 -0.02 -0.03 0.05 -0.03 0.05 -0.06 0.06 15 6 0.04 0.05 0.06 0.05 0.03 0.04 -0.04 0.04 0.03 16 6 -0.01 -0.02 0.02 -0.03 -0.04 0.03 0.04 0.04 -0.06 17 6 -0.00 0.02 0.06 -0.02 -0.01 0.03 0.03 0.02 -0.03 18 1 -0.01 -0.08 -0.06 0.03 0.10 0.14 0.03 0.16 0.13 19 1 -0.10 -0.25 -0.26 -0.10 -0.08 -0.06 0.11 -0.03 -0.07 20 1 -0.02 -0.24 -0.25 -0.00 -0.19 -0.17 -0.08 -0.12 -0.16 21 1 -0.10 -0.23 -0.26 -0.15 -0.13 -0.17 0.12 -0.19 -0.16 22 1 -0.01 -0.05 -0.08 -0.02 0.03 -0.05 0.02 -0.09 0.02 23 1 0.03 0.09 0.13 0.09 -0.13 -0.07 -0.18 -0.06 -0.16 24 1 -0.04 -0.11 -0.09 -0.07 0.30 0.35 0.19 0.24 0.26 25 1 -0.04 -0.11 0.10 0.07 -0.29 0.36 0.19 0.24 -0.26 26 1 0.03 0.09 -0.13 -0.09 0.13 -0.07 -0.18 -0.06 0.16 27 1 -0.01 -0.05 0.08 0.02 -0.03 -0.05 0.02 -0.09 -0.02 28 1 -0.11 -0.23 0.26 0.15 0.13 -0.17 0.12 -0.19 0.16 29 1 -0.03 -0.24 0.26 0.00 0.18 -0.17 -0.08 -0.12 0.16 30 1 -0.10 -0.25 0.26 0.10 0.08 -0.06 0.11 -0.03 0.07 28 29 30 A A A Frequencies -- 853.2437 853.3466 870.6665 Red. masses -- 1.3000 1.2975 3.2394 Frc consts -- 0.5576 0.5567 1.4468 IR Inten -- 0.0247 0.0935 1.2455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.05 -0.02 -0.04 0.03 -0.07 -0.07 -0.06 2 6 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.04 -0.03 0.02 3 6 0.02 0.02 -0.04 -0.00 0.04 -0.02 -0.06 0.09 0.05 4 6 0.01 0.03 -0.05 0.01 0.05 -0.04 -0.02 0.08 0.05 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 0.02 -0.03 6 6 -0.00 -0.03 0.05 -0.01 -0.04 0.04 -0.03 -0.04 -0.03 7 1 0.05 0.24 -0.25 0.05 0.23 -0.25 -0.02 -0.05 -0.02 8 6 -0.03 0.01 0.01 0.02 -0.02 -0.00 0.15 -0.10 0.04 9 6 -0.01 -0.00 -0.01 -0.00 0.01 0.01 0.07 0.10 -0.06 10 6 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.07 -0.10 -0.06 11 6 0.03 -0.01 0.01 0.02 -0.02 0.00 -0.15 0.10 0.04 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.02 -0.03 13 6 -0.01 -0.03 -0.06 0.00 0.05 0.03 0.02 -0.08 0.05 14 6 -0.02 -0.02 -0.04 -0.00 0.04 0.02 0.06 -0.09 0.05 15 6 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.04 0.03 0.02 16 6 -0.00 0.02 0.05 -0.02 -0.04 -0.02 0.07 0.07 -0.06 17 6 0.00 0.03 0.05 -0.01 -0.04 -0.03 0.03 0.03 -0.03 18 1 -0.05 -0.24 -0.25 0.05 0.22 0.25 0.02 0.05 -0.02 19 1 -0.08 -0.23 -0.24 0.03 0.23 0.25 0.14 -0.09 -0.14 20 1 0.00 -0.03 -0.03 0.01 0.03 0.04 -0.07 -0.08 -0.11 21 1 0.01 0.22 0.22 -0.08 -0.19 -0.21 0.20 -0.03 0.03 22 1 0.05 0.28 0.27 -0.06 -0.25 -0.29 0.05 0.04 0.18 23 1 0.04 -0.01 -0.00 0.04 -0.00 0.01 -0.30 -0.04 -0.06 24 1 -0.00 0.03 0.03 -0.03 -0.03 -0.04 -0.03 0.22 0.31 25 1 0.00 -0.03 0.03 -0.03 -0.03 0.04 0.03 -0.22 0.31 26 1 -0.04 0.01 -0.00 0.04 -0.00 -0.01 0.30 0.04 -0.06 27 1 -0.05 -0.27 0.26 -0.06 -0.25 0.30 -0.05 -0.04 0.18 28 1 -0.01 -0.21 0.22 -0.08 -0.20 0.22 -0.20 0.03 0.03 29 1 -0.00 0.03 -0.02 0.01 0.03 -0.04 0.07 0.08 -0.12 30 1 0.08 0.23 -0.24 0.03 0.23 -0.26 -0.14 0.09 -0.15 31 32 33 A A A Frequencies -- 897.3514 922.9565 926.0659 Red. masses -- 2.4497 1.4347 1.5455 Frc consts -- 1.1622 0.7201 0.7809 IR Inten -- 1.1498 0.1566 0.3080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.01 2 6 0.03 0.02 -0.03 0.01 0.05 -0.05 0.01 0.05 -0.05 3 6 -0.04 0.05 0.04 -0.00 0.01 -0.01 0.01 -0.00 -0.01 4 6 -0.01 0.02 0.06 -0.01 -0.05 0.05 -0.01 -0.06 0.05 5 6 0.03 -0.02 0.01 0.01 0.04 -0.04 0.00 0.05 -0.05 6 6 -0.02 -0.02 0.01 -0.01 -0.05 0.05 -0.01 -0.05 0.05 7 1 0.01 0.11 -0.14 0.06 0.26 -0.28 0.06 0.25 -0.27 8 6 0.11 0.00 -0.10 0.00 -0.01 0.01 -0.02 -0.02 0.04 9 6 -0.06 -0.03 0.14 0.01 0.01 -0.02 0.02 0.02 -0.04 10 6 -0.06 -0.03 -0.14 -0.01 -0.01 -0.02 0.02 0.02 0.04 11 6 0.11 0.00 0.10 -0.00 0.01 0.01 -0.02 -0.02 -0.04 12 6 0.03 -0.02 -0.01 -0.01 -0.04 -0.04 0.00 0.05 0.05 13 6 -0.01 0.02 -0.06 0.01 0.05 0.05 -0.01 -0.06 -0.05 14 6 -0.04 0.05 -0.04 0.00 -0.01 -0.01 0.01 -0.00 0.01 15 6 0.03 0.02 0.03 -0.01 -0.05 -0.05 0.01 0.05 0.05 16 6 -0.03 -0.02 0.04 0.00 0.00 -0.00 0.00 0.00 -0.01 17 6 -0.02 -0.02 -0.01 0.01 0.05 0.05 -0.01 -0.05 -0.05 18 1 0.01 0.11 0.14 -0.06 -0.26 -0.28 0.06 0.25 0.27 19 1 -0.09 -0.08 -0.05 0.00 -0.02 -0.02 0.02 0.04 0.03 20 1 -0.01 -0.18 -0.15 0.06 0.28 0.30 -0.06 -0.27 -0.30 21 1 -0.12 0.03 -0.00 0.01 0.03 0.03 0.01 -0.04 -0.04 22 1 -0.00 0.20 0.10 -0.05 -0.24 -0.26 0.06 0.23 0.26 23 1 0.20 -0.21 -0.22 0.01 0.07 0.08 -0.05 0.00 0.01 24 1 -0.01 0.28 0.23 0.00 0.10 0.11 -0.03 -0.15 -0.15 25 1 -0.01 0.28 -0.24 -0.00 -0.10 0.11 -0.03 -0.15 0.15 26 1 0.20 -0.21 0.22 -0.01 -0.07 0.08 -0.05 0.00 -0.01 27 1 -0.00 0.20 -0.10 0.05 0.24 -0.26 0.06 0.23 -0.26 28 1 -0.12 0.03 0.00 -0.01 -0.03 0.03 0.01 -0.04 0.04 29 1 -0.01 -0.18 0.15 -0.06 -0.28 0.30 -0.06 -0.27 0.30 30 1 -0.09 -0.08 0.05 -0.00 0.02 -0.02 0.02 0.04 -0.03 34 35 36 A A A Frequencies -- 963.0048 963.1410 987.3783 Red. masses -- 1.3481 1.3518 1.2074 Frc consts -- 0.7366 0.7388 0.6935 IR Inten -- 0.0062 0.0224 9.2807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.05 -0.01 -0.04 0.05 0.01 0.03 -0.03 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.04 3 6 0.01 0.04 -0.05 0.01 0.05 -0.05 0.01 0.03 -0.03 4 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 -0.00 -0.01 0.01 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 6 6 0.01 0.04 -0.04 0.01 0.04 -0.04 -0.00 -0.01 0.01 7 1 -0.05 -0.21 0.23 -0.05 -0.22 0.24 0.02 0.08 -0.08 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.03 9 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 10 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 11 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.03 -0.03 12 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 13 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.01 0.01 14 6 -0.01 -0.05 -0.05 0.01 0.05 0.05 -0.01 -0.03 -0.03 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 0.04 16 6 0.01 0.04 0.05 -0.01 -0.04 -0.04 -0.01 -0.03 -0.03 17 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.01 0.01 18 1 0.05 0.22 0.23 -0.05 -0.22 -0.23 -0.02 -0.08 -0.08 19 1 -0.05 -0.24 -0.26 0.05 0.23 0.25 0.04 0.20 0.21 20 1 -0.00 -0.01 -0.01 0.00 0.02 0.02 -0.05 -0.22 -0.23 21 1 0.06 0.27 0.29 -0.06 -0.27 -0.28 0.04 0.19 0.20 22 1 -0.05 -0.21 -0.23 0.04 0.21 0.22 -0.02 -0.08 -0.08 23 1 -0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.06 0.25 0.28 24 1 -0.00 -0.03 -0.03 0.01 0.03 0.03 0.04 0.14 0.16 25 1 0.00 0.03 -0.03 0.01 0.03 -0.03 -0.04 -0.14 0.16 26 1 0.00 0.02 -0.02 0.01 -0.01 0.01 -0.06 -0.25 0.29 27 1 0.04 0.21 -0.22 0.04 0.21 -0.22 0.02 0.08 -0.09 28 1 -0.06 -0.26 0.28 -0.06 -0.27 0.29 -0.04 -0.19 0.21 29 1 0.00 0.01 -0.01 0.00 0.02 -0.02 0.05 0.22 -0.23 30 1 0.05 0.24 -0.25 0.05 0.24 -0.26 -0.04 -0.20 0.21 37 38 39 A A A Frequencies -- 990.9200 1001.8558 1015.9312 Red. masses -- 1.2424 1.1846 6.0102 Frc consts -- 0.7188 0.7006 3.6548 IR Inten -- 1.4093 18.1853 0.0227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 -0.00 -0.02 0.03 0.02 0.04 0.04 2 6 0.01 0.04 -0.04 0.01 0.02 -0.02 -0.24 0.04 -0.02 3 6 -0.01 -0.03 0.04 -0.00 -0.02 0.02 0.02 -0.05 -0.04 4 6 0.00 0.02 -0.02 0.00 0.01 -0.02 0.13 0.16 0.18 5 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 6 6 0.00 0.02 -0.02 0.00 0.02 -0.02 0.11 -0.20 -0.16 7 1 -0.03 -0.13 0.14 -0.03 -0.12 0.15 0.05 -0.23 -0.18 8 6 -0.00 -0.01 0.01 0.01 0.04 -0.05 -0.01 0.01 -0.00 9 6 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 10 6 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.00 11 6 -0.00 -0.01 -0.01 -0.01 -0.04 -0.05 0.01 -0.01 -0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.00 13 6 0.00 0.02 0.02 -0.00 -0.01 -0.02 -0.13 -0.17 0.18 14 6 -0.01 -0.03 -0.04 0.00 0.02 0.02 -0.02 0.05 -0.04 15 6 0.01 0.04 0.04 -0.01 -0.02 -0.02 0.25 -0.04 -0.02 16 6 -0.01 -0.04 -0.04 0.00 0.02 0.03 -0.02 -0.04 0.04 17 6 0.00 0.02 0.02 -0.00 -0.02 -0.02 -0.11 0.20 -0.17 18 1 -0.03 -0.13 -0.14 0.03 0.13 0.14 -0.05 0.24 -0.19 19 1 0.05 0.25 0.26 -0.04 -0.15 -0.16 0.03 -0.07 0.04 20 1 -0.06 -0.25 -0.27 0.02 0.13 0.14 0.26 -0.04 -0.01 21 1 0.05 0.23 0.24 -0.03 -0.13 -0.15 0.02 0.04 -0.05 22 1 -0.02 -0.11 -0.12 0.02 0.10 0.10 -0.05 -0.22 0.22 23 1 0.03 0.10 0.12 0.07 0.32 0.36 -0.01 0.04 0.07 24 1 0.02 0.08 0.09 0.05 0.18 0.20 -0.03 0.02 0.02 25 1 0.02 0.08 -0.09 -0.05 -0.18 0.20 0.03 -0.02 0.02 26 1 0.03 0.10 -0.12 -0.07 -0.32 0.36 0.01 -0.03 0.06 27 1 -0.02 -0.11 0.12 -0.02 -0.10 0.10 0.05 0.21 0.21 28 1 0.05 0.23 -0.25 0.03 0.13 -0.15 -0.02 -0.04 -0.05 29 1 -0.06 -0.25 0.27 -0.02 -0.13 0.14 -0.25 0.04 -0.01 30 1 0.05 0.24 -0.26 0.04 0.15 -0.16 -0.03 0.07 0.04 40 41 42 A A A Frequencies -- 1015.9490 1018.2047 1057.8365 Red. masses -- 5.9694 1.1244 2.2980 Frc consts -- 3.6302 0.6868 1.5151 IR Inten -- 0.1469 24.8195 0.0733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.04 -0.00 -0.01 0.01 0.03 0.09 0.09 2 6 0.25 -0.03 0.02 -0.00 0.01 -0.01 0.11 -0.02 0.01 3 6 -0.02 0.04 0.04 -0.00 -0.01 0.01 0.00 -0.09 -0.09 4 6 -0.13 -0.17 -0.19 0.00 0.01 -0.00 -0.04 0.04 0.03 5 6 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 -0.01 6 6 -0.11 0.21 0.16 0.01 0.01 -0.02 -0.05 -0.01 -0.02 7 1 -0.05 0.22 0.21 -0.01 -0.08 0.07 -0.25 -0.06 -0.11 8 6 0.01 0.00 -0.01 0.01 0.04 -0.04 0.01 -0.03 -0.01 9 6 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 0.05 0.01 10 6 0.00 0.00 -0.00 0.00 0.02 0.02 0.03 -0.05 0.01 11 6 0.01 0.00 0.01 0.01 0.04 0.04 -0.01 0.03 -0.01 12 6 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.01 13 6 -0.13 -0.16 0.18 0.00 0.01 0.00 0.04 -0.04 0.03 14 6 -0.02 0.04 -0.04 -0.00 -0.01 -0.01 -0.00 0.09 -0.09 15 6 0.24 -0.03 -0.02 -0.00 0.01 0.01 -0.11 0.02 0.01 16 6 -0.02 -0.04 0.04 -0.00 -0.01 -0.01 -0.03 -0.09 0.09 17 6 -0.11 0.20 -0.16 0.01 0.01 0.02 0.05 0.01 -0.02 18 1 -0.05 0.21 -0.21 -0.01 -0.08 -0.07 0.25 0.06 -0.11 19 1 0.03 -0.05 0.06 0.01 0.06 0.06 0.18 -0.22 0.17 20 1 0.25 -0.05 -0.03 -0.02 -0.04 -0.05 -0.12 0.03 -0.01 21 1 0.02 0.06 -0.04 0.01 0.06 0.06 0.25 0.17 -0.20 22 1 -0.05 -0.23 0.20 -0.01 -0.05 -0.07 0.24 -0.15 0.09 23 1 -0.04 -0.06 -0.04 -0.09 -0.36 -0.40 -0.07 -0.01 -0.03 24 1 -0.02 -0.03 -0.03 -0.06 -0.26 -0.30 0.10 -0.01 0.02 25 1 -0.02 -0.02 0.03 -0.06 -0.26 0.30 -0.10 0.01 0.02 26 1 -0.04 -0.05 0.04 -0.09 -0.35 0.40 0.07 0.01 -0.03 27 1 -0.05 -0.24 -0.21 -0.01 -0.05 0.07 -0.24 0.15 0.09 28 1 0.02 0.06 0.04 0.01 0.06 -0.06 -0.25 -0.17 -0.20 29 1 0.25 -0.05 0.03 -0.02 -0.04 0.05 0.12 -0.03 -0.01 30 1 0.03 -0.05 -0.06 0.01 0.06 -0.06 -0.18 0.22 0.17 43 44 45 A A A Frequencies -- 1059.3211 1089.7796 1113.2702 Red. masses -- 2.2319 3.2049 1.6164 Frc consts -- 1.4756 2.2426 1.1803 IR Inten -- 3.4480 1.1043 4.0878 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.09 0.04 0.00 0.01 0.05 0.03 0.04 2 6 0.12 -0.02 0.01 -0.05 -0.03 -0.03 -0.01 -0.05 -0.05 3 6 0.00 -0.10 -0.09 -0.00 0.04 0.04 -0.03 0.03 0.02 4 6 -0.04 0.03 0.02 0.05 0.02 0.03 0.07 0.02 0.03 5 6 -0.01 0.00 -0.00 -0.05 -0.03 -0.04 -0.03 -0.03 -0.04 6 6 -0.05 -0.02 -0.02 -0.02 0.04 0.03 -0.07 0.04 0.02 7 1 -0.25 -0.07 -0.11 -0.03 0.05 0.03 -0.29 -0.02 -0.07 8 6 0.02 -0.01 -0.01 -0.04 -0.08 -0.05 -0.01 -0.00 -0.00 9 6 0.01 0.00 0.01 -0.19 0.17 0.03 0.00 0.01 -0.00 10 6 0.01 0.00 -0.01 0.19 -0.17 0.03 0.00 0.01 0.00 11 6 0.02 -0.01 0.01 0.04 0.08 -0.05 -0.01 -0.00 0.00 12 6 -0.01 0.00 0.00 0.05 0.03 -0.04 -0.03 -0.03 0.04 13 6 -0.04 0.03 -0.02 -0.05 -0.02 0.03 0.07 0.02 -0.03 14 6 0.00 -0.10 0.09 0.00 -0.04 0.04 -0.03 0.03 -0.02 15 6 0.12 -0.02 -0.01 0.05 0.03 -0.04 -0.01 -0.05 0.05 16 6 0.02 0.09 -0.09 -0.04 -0.00 0.01 0.05 0.03 -0.04 17 6 -0.05 -0.02 0.02 0.02 -0.04 0.03 -0.07 0.04 -0.02 18 1 -0.25 -0.07 0.12 0.03 -0.05 0.03 -0.29 -0.02 0.07 19 1 -0.20 0.23 -0.17 -0.26 0.13 -0.06 0.21 -0.06 0.01 20 1 0.13 -0.02 -0.01 0.06 0.18 -0.18 -0.03 -0.30 0.29 21 1 -0.24 -0.17 0.21 -0.01 -0.05 0.05 -0.17 -0.00 0.04 22 1 -0.24 0.15 -0.09 -0.18 0.05 -0.02 0.31 -0.12 0.05 23 1 0.03 -0.01 -0.00 -0.18 -0.02 -0.06 0.06 0.01 -0.02 24 1 -0.01 0.01 0.01 0.39 -0.06 0.08 0.11 0.01 -0.05 25 1 -0.01 0.01 -0.01 -0.39 0.06 0.08 0.11 0.01 0.05 26 1 0.03 -0.01 0.00 0.18 0.02 -0.06 0.06 0.01 0.02 27 1 -0.24 0.15 0.09 0.18 -0.05 -0.02 0.31 -0.12 -0.05 28 1 -0.24 -0.17 -0.21 0.01 0.05 0.05 -0.17 -0.00 -0.04 29 1 0.13 -0.02 0.01 -0.06 -0.18 -0.18 -0.03 -0.30 -0.29 30 1 -0.20 0.23 0.17 0.26 -0.13 -0.06 0.21 -0.06 -0.01 46 47 48 A A A Frequencies -- 1118.3761 1193.0989 1193.1046 Red. masses -- 1.6274 1.0992 1.0995 Frc consts -- 1.1993 0.9219 0.9222 IR Inten -- 1.7675 0.1221 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 0.03 -0.01 -0.01 0.03 -0.02 -0.01 2 6 -0.00 0.04 0.04 0.00 0.03 0.03 0.00 0.03 0.03 3 6 0.03 -0.02 -0.02 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 4 6 -0.07 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.01 0.02 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 6 6 0.07 -0.03 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 7 1 0.31 0.03 0.09 -0.10 -0.03 -0.04 -0.11 -0.03 -0.05 8 6 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.06 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.06 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.01 -0.02 0.02 -0.01 -0.00 0.01 0.01 0.00 -0.01 13 6 0.07 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.03 0.02 -0.02 -0.03 -0.01 0.01 0.02 0.01 -0.01 15 6 0.00 -0.04 0.04 0.00 0.03 -0.03 -0.00 -0.03 0.03 16 6 0.04 0.03 -0.03 0.03 -0.02 0.01 -0.03 0.01 -0.01 17 6 -0.07 0.03 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 18 1 -0.31 -0.03 0.09 -0.11 -0.03 0.05 0.10 0.03 -0.04 19 1 0.15 -0.03 0.00 0.33 -0.19 0.11 -0.30 0.17 -0.10 20 1 -0.02 -0.27 0.26 0.03 0.36 -0.34 -0.03 -0.32 0.30 21 1 -0.18 -0.01 0.05 -0.31 -0.08 0.14 0.28 0.07 -0.12 22 1 0.29 -0.12 0.05 0.10 -0.06 0.03 -0.09 0.05 -0.03 23 1 0.01 -0.00 -0.04 0.02 -0.00 -0.00 -0.02 0.00 0.00 24 1 0.25 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 25 1 -0.25 -0.00 -0.01 0.02 0.00 0.01 0.02 0.00 0.01 26 1 -0.01 0.00 -0.04 0.02 -0.00 0.00 0.02 -0.00 0.00 27 1 -0.29 0.12 0.05 0.09 -0.05 -0.03 0.10 -0.06 -0.03 28 1 0.18 0.01 0.05 -0.28 -0.07 -0.12 -0.31 -0.08 -0.14 29 1 0.02 0.27 0.26 0.03 0.32 0.30 0.03 0.36 0.34 30 1 -0.15 0.03 0.00 0.29 -0.17 -0.10 0.33 -0.19 -0.11 49 50 51 A A A Frequencies -- 1217.0192 1217.0426 1237.3275 Red. masses -- 1.1543 1.1478 2.2436 Frc consts -- 1.0073 1.0017 2.0238 IR Inten -- 0.0374 0.0802 0.1263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 -0.02 0.02 0.01 -0.04 -0.02 -0.03 2 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 3 6 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.06 0.03 0.02 4 6 0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.06 -0.03 -0.02 5 6 -0.04 -0.00 -0.01 -0.03 -0.00 -0.01 0.18 0.01 0.04 6 6 0.04 0.01 0.02 0.03 0.01 0.02 0.02 -0.01 -0.01 7 1 0.38 0.10 0.17 0.34 0.09 0.15 -0.23 -0.09 -0.13 8 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.04 0.06 0.04 9 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 10 6 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.02 11 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.04 0.06 -0.04 12 6 0.04 0.00 -0.01 -0.04 -0.00 0.01 0.18 0.01 -0.04 13 6 -0.02 0.01 -0.01 0.03 -0.01 0.01 0.06 -0.03 0.02 14 6 0.02 0.01 -0.02 -0.02 -0.01 0.02 -0.06 0.03 -0.02 15 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 16 6 0.02 -0.02 0.01 -0.02 0.02 -0.01 -0.04 -0.02 0.03 17 6 -0.03 -0.01 0.02 0.04 0.01 -0.02 0.02 -0.01 0.01 18 1 -0.34 -0.09 0.16 0.37 0.10 -0.17 -0.23 -0.09 0.13 19 1 0.23 -0.14 0.09 -0.26 0.16 -0.10 -0.24 0.09 -0.04 20 1 0.01 -0.02 0.01 -0.01 0.02 -0.02 0.00 -0.03 0.03 21 1 0.26 0.08 -0.12 -0.29 -0.08 0.14 -0.31 -0.03 0.09 22 1 -0.28 0.16 -0.09 0.31 -0.18 0.10 0.10 -0.04 0.03 23 1 -0.09 0.00 0.02 0.09 0.00 -0.02 -0.38 0.01 0.07 24 1 -0.06 -0.01 0.02 0.07 0.01 -0.03 -0.19 -0.04 0.07 25 1 0.07 0.02 0.02 0.06 0.01 0.02 -0.19 -0.04 -0.07 26 1 0.10 -0.00 0.02 0.08 0.00 0.02 -0.38 0.01 -0.07 27 1 0.31 -0.18 -0.10 0.28 -0.16 -0.09 0.10 -0.04 -0.02 28 1 -0.29 -0.08 -0.14 -0.26 -0.08 -0.12 -0.30 -0.03 -0.09 29 1 -0.01 0.02 0.02 -0.01 0.02 0.01 0.00 -0.03 -0.03 30 1 -0.25 0.16 0.09 -0.23 0.14 0.09 -0.24 0.09 0.04 52 53 54 A A A Frequencies -- 1245.7243 1291.5534 1307.1930 Red. masses -- 1.9301 1.6133 2.1490 Frc consts -- 1.7647 1.5856 2.1636 IR Inten -- 1.2374 11.6916 1.8761 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.04 0.00 -0.00 0.05 -0.01 0.00 2 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.02 0.02 3 6 0.05 -0.03 -0.01 0.00 0.02 0.02 -0.01 -0.03 -0.03 4 6 -0.06 0.03 0.02 -0.01 0.02 0.01 0.01 -0.02 -0.02 5 6 -0.15 -0.01 -0.04 0.08 -0.06 -0.04 -0.11 0.09 0.06 6 6 -0.02 0.01 0.01 0.03 0.02 0.02 -0.05 -0.02 -0.03 7 1 0.17 0.07 0.10 -0.00 0.01 0.01 -0.02 -0.02 -0.02 8 6 0.04 -0.04 -0.03 -0.07 -0.00 -0.01 0.10 -0.00 0.02 9 6 0.04 -0.02 0.01 -0.05 -0.00 -0.06 0.08 0.03 0.00 10 6 -0.04 0.02 0.01 -0.05 -0.00 0.06 -0.08 -0.03 0.00 11 6 -0.04 0.04 -0.03 -0.07 -0.00 0.01 -0.10 0.00 0.02 12 6 0.15 0.01 -0.04 0.08 -0.06 0.04 0.11 -0.09 0.06 13 6 0.06 -0.03 0.02 -0.01 0.02 -0.01 -0.01 0.02 -0.02 14 6 -0.05 0.03 -0.01 0.00 0.02 -0.02 0.01 0.03 -0.03 15 6 0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 16 6 -0.03 -0.02 0.02 -0.04 0.00 0.00 -0.05 0.01 0.00 17 6 0.02 -0.01 0.01 0.03 0.02 -0.02 0.05 0.02 -0.03 18 1 -0.17 -0.07 0.10 -0.00 0.01 -0.01 0.02 0.02 -0.02 19 1 -0.21 0.08 -0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.02 20 1 -0.00 -0.02 0.02 0.01 0.04 -0.04 0.01 0.04 -0.04 21 1 -0.28 -0.03 0.08 -0.09 -0.00 0.02 -0.17 -0.01 0.05 22 1 0.10 -0.05 0.03 -0.19 0.12 -0.07 -0.24 0.16 -0.10 23 1 -0.38 -0.00 0.09 0.29 0.07 -0.09 0.24 0.04 -0.12 24 1 -0.32 -0.04 0.07 0.53 0.03 -0.17 0.48 0.07 -0.12 25 1 0.32 0.04 0.07 0.53 0.03 0.17 -0.48 -0.08 -0.12 26 1 0.38 0.00 0.09 0.29 0.07 0.09 -0.24 -0.04 -0.12 27 1 -0.10 0.05 0.03 -0.19 0.12 0.07 0.24 -0.16 -0.10 28 1 0.28 0.03 0.08 -0.09 -0.00 -0.02 0.17 0.01 0.05 29 1 0.00 0.02 0.02 0.01 0.04 0.04 -0.01 -0.04 -0.04 30 1 0.21 -0.08 -0.03 -0.02 -0.01 -0.01 0.01 0.01 0.02 55 56 57 A A A Frequencies -- 1341.1618 1345.7419 1366.9830 Red. masses -- 1.6043 1.5246 2.8121 Frc consts -- 1.7002 1.6268 3.0961 IR Inten -- 8.2791 2.4466 3.5919 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.03 0.02 0.01 0.08 -0.05 -0.03 2 6 0.00 0.02 0.02 -0.00 -0.01 -0.01 0.01 0.09 0.08 3 6 -0.04 -0.02 -0.02 0.03 0.01 0.02 -0.10 -0.02 -0.04 4 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.10 -0.05 -0.03 5 6 -0.00 0.07 0.06 -0.01 -0.05 -0.05 0.01 0.08 0.08 6 6 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.11 -0.02 -0.04 7 1 -0.13 -0.05 -0.07 0.12 0.04 0.06 0.11 0.03 0.05 8 6 0.01 -0.07 -0.06 -0.00 0.07 0.06 -0.01 0.03 0.02 9 6 -0.02 0.06 0.03 0.04 -0.05 -0.05 -0.03 -0.05 -0.05 10 6 -0.02 0.06 -0.03 -0.04 0.05 -0.05 -0.03 -0.04 0.06 11 6 0.01 -0.07 0.06 0.00 -0.07 0.06 -0.01 0.03 -0.02 12 6 -0.00 0.07 -0.06 0.01 0.05 -0.05 0.01 0.08 -0.08 13 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.10 -0.05 0.03 14 6 -0.04 -0.02 0.02 -0.03 -0.01 0.02 -0.09 -0.02 0.04 15 6 0.00 0.02 -0.02 0.00 0.01 -0.01 0.01 0.09 -0.08 16 6 0.04 -0.03 0.02 0.03 -0.02 0.02 0.08 -0.05 0.03 17 6 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.11 -0.02 0.04 18 1 -0.13 -0.05 0.07 -0.12 -0.04 0.06 0.10 0.03 -0.05 19 1 -0.12 0.07 -0.04 -0.12 0.06 -0.03 -0.04 0.02 -0.01 20 1 0.00 0.03 -0.03 0.00 0.04 -0.04 -0.01 -0.13 0.12 21 1 0.16 0.03 -0.06 0.14 0.03 -0.06 0.06 0.01 -0.03 22 1 0.13 -0.09 0.05 0.10 -0.07 0.04 -0.11 0.07 -0.04 23 1 -0.26 -0.11 0.15 -0.26 -0.11 0.15 0.53 0.12 -0.20 24 1 0.47 0.11 -0.19 0.48 0.13 -0.20 -0.03 -0.06 0.04 25 1 0.47 0.11 0.19 -0.48 -0.13 -0.20 -0.03 -0.06 -0.04 26 1 -0.26 -0.11 -0.15 0.26 0.11 0.15 0.54 0.12 0.20 27 1 0.13 -0.09 -0.05 -0.10 0.07 0.04 -0.11 0.07 0.04 28 1 0.16 0.03 0.06 -0.14 -0.03 -0.06 0.06 0.01 0.03 29 1 0.00 0.03 0.03 -0.00 -0.04 -0.04 -0.01 -0.13 -0.12 30 1 -0.12 0.07 0.04 0.12 -0.06 -0.03 -0.04 0.02 0.01 58 59 60 A A A Frequencies -- 1370.2790 1375.4751 1382.2698 Red. masses -- 2.7572 1.3084 1.3083 Frc consts -- 3.0502 1.4584 1.4728 IR Inten -- 0.3026 4.8567 0.9639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.03 0.00 -0.00 -0.00 -0.03 0.02 0.02 2 6 -0.01 -0.10 -0.10 -0.00 -0.04 -0.04 -0.00 0.01 0.01 3 6 0.09 0.01 0.03 -0.00 -0.01 -0.01 0.04 0.01 0.02 4 6 -0.12 0.06 0.03 -0.05 0.02 0.01 0.01 -0.00 -0.00 5 6 -0.02 -0.04 -0.04 -0.00 0.03 0.03 -0.02 -0.05 -0.05 6 6 0.12 0.02 0.05 0.05 0.01 0.02 -0.01 -0.00 -0.01 7 1 -0.28 -0.08 -0.13 -0.30 -0.09 -0.14 0.25 0.07 0.11 8 6 0.03 -0.01 0.00 0.00 0.02 0.02 0.03 -0.02 -0.01 9 6 0.03 0.02 0.01 -0.02 -0.03 -0.03 0.05 0.04 0.03 10 6 -0.03 -0.02 0.01 -0.02 -0.03 0.03 -0.05 -0.04 0.03 11 6 -0.03 0.01 0.00 0.00 0.02 -0.02 -0.03 0.02 -0.01 12 6 0.02 0.04 -0.04 -0.00 0.03 -0.03 0.02 0.05 -0.05 13 6 0.12 -0.06 0.03 -0.05 0.02 -0.01 -0.01 0.00 -0.00 14 6 -0.09 -0.01 0.03 -0.00 -0.01 0.01 -0.04 -0.01 0.02 15 6 0.01 0.10 -0.10 -0.00 -0.04 0.04 0.00 -0.01 0.01 16 6 0.07 -0.04 0.03 0.00 -0.00 0.00 0.03 -0.02 0.02 17 6 -0.12 -0.02 0.05 0.05 0.01 -0.02 0.01 0.00 -0.01 18 1 0.28 0.08 -0.14 -0.30 -0.08 0.14 -0.25 -0.07 0.11 19 1 0.06 -0.04 0.02 -0.16 0.09 -0.05 -0.18 0.10 -0.05 20 1 -0.02 -0.20 0.19 0.02 0.15 -0.14 0.01 0.10 -0.10 21 1 -0.09 -0.01 0.03 0.20 0.04 -0.08 0.18 0.05 -0.08 22 1 -0.30 0.18 -0.11 0.28 -0.17 0.10 0.20 -0.12 0.07 23 1 0.27 0.05 -0.10 0.31 0.07 -0.12 0.45 0.09 -0.18 24 1 0.08 0.00 -0.01 -0.08 -0.05 0.04 -0.05 -0.03 0.05 25 1 -0.08 -0.00 -0.01 -0.08 -0.05 -0.04 0.05 0.03 0.05 26 1 -0.27 -0.05 -0.10 0.31 0.07 0.12 -0.45 -0.09 -0.17 27 1 0.30 -0.18 -0.11 0.28 -0.17 -0.10 -0.20 0.12 0.07 28 1 0.09 0.01 0.03 0.20 0.04 0.08 -0.18 -0.05 -0.08 29 1 0.02 0.20 0.19 0.02 0.15 0.14 -0.01 -0.10 -0.10 30 1 -0.06 0.04 0.02 -0.16 0.09 0.05 0.18 -0.10 -0.05 61 62 63 A A A Frequencies -- 1495.6037 1498.5732 1546.3558 Red. masses -- 2.2477 2.2572 2.1791 Frc consts -- 2.9623 2.9866 3.0701 IR Inten -- 6.8471 4.1322 25.2345 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 -0.00 0.11 -0.02 0.00 -0.06 0.06 0.05 2 6 -0.01 -0.06 -0.05 -0.01 -0.06 -0.06 0.07 -0.02 -0.00 3 6 -0.10 0.02 -0.00 -0.10 0.02 -0.00 -0.09 -0.04 -0.05 4 6 0.08 0.01 0.03 0.07 0.01 0.03 -0.04 0.06 0.05 5 6 -0.01 -0.08 -0.08 -0.01 -0.08 -0.08 0.10 -0.03 -0.01 6 6 -0.05 0.04 0.03 -0.06 0.04 0.03 -0.06 -0.04 -0.05 7 1 0.05 0.08 0.09 0.07 0.09 0.10 0.32 0.06 0.12 8 6 -0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 9 6 0.03 0.01 0.02 0.04 0.01 0.01 -0.01 -0.01 -0.01 10 6 0.03 0.01 -0.02 -0.04 -0.01 0.01 -0.01 -0.01 0.01 11 6 -0.02 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.01 12 6 -0.01 -0.08 0.08 0.01 0.08 -0.08 0.10 -0.03 0.01 13 6 0.08 0.01 -0.03 -0.07 -0.01 0.03 -0.04 0.06 -0.05 14 6 -0.10 0.02 0.00 0.10 -0.02 -0.00 -0.09 -0.04 0.05 15 6 -0.01 -0.06 0.05 0.01 0.06 -0.06 0.07 -0.02 0.00 16 6 0.11 -0.03 0.00 -0.11 0.02 0.00 -0.06 0.06 -0.05 17 6 -0.05 0.04 -0.03 0.06 -0.04 0.03 -0.06 -0.04 0.05 18 1 0.05 0.08 -0.09 -0.07 -0.09 0.10 0.32 0.06 -0.12 19 1 -0.26 0.20 -0.13 0.23 -0.19 0.13 0.27 -0.12 0.06 20 1 0.02 0.31 -0.30 -0.02 -0.31 0.30 0.09 0.02 -0.04 21 1 0.19 0.10 -0.14 -0.19 -0.10 0.14 0.32 0.06 -0.13 22 1 -0.11 0.13 -0.10 0.10 -0.12 0.10 0.28 -0.12 0.05 23 1 -0.10 -0.01 0.02 0.14 0.01 -0.04 -0.07 0.01 0.01 24 1 -0.08 0.00 0.02 0.07 0.01 -0.02 0.00 -0.01 0.00 25 1 -0.08 0.00 -0.02 -0.07 -0.01 -0.02 0.00 -0.01 -0.00 26 1 -0.10 -0.01 -0.02 -0.14 -0.01 -0.04 -0.07 0.01 -0.01 27 1 -0.11 0.13 0.10 -0.10 0.12 0.10 0.28 -0.12 -0.05 28 1 0.19 0.10 0.14 0.19 0.10 0.14 0.32 0.06 0.13 29 1 0.02 0.32 0.30 0.02 0.31 0.30 0.09 0.02 0.04 30 1 -0.26 0.20 0.13 -0.23 0.19 0.13 0.27 -0.12 -0.06 64 65 66 A A A Frequencies -- 1547.5783 1634.4558 1636.2051 Red. masses -- 2.2058 5.1360 5.2175 Frc consts -- 3.1125 8.0840 8.2298 IR Inten -- 0.2275 1.2092 1.5271 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.05 0.02 -0.11 -0.09 0.03 -0.11 -0.10 2 6 -0.07 0.02 0.00 0.02 0.18 0.17 0.02 0.18 0.17 3 6 0.09 0.04 0.06 -0.06 -0.10 -0.10 -0.06 -0.10 -0.10 4 6 0.04 -0.06 -0.05 -0.06 0.10 0.08 -0.06 0.10 0.08 5 6 -0.10 0.02 0.00 0.00 -0.13 -0.12 -0.01 -0.14 -0.13 6 6 0.06 0.04 0.05 0.09 0.08 0.09 0.09 0.08 0.09 7 1 -0.31 -0.05 -0.11 -0.22 -0.00 -0.05 -0.23 -0.00 -0.05 8 6 0.02 -0.01 -0.01 -0.05 -0.01 -0.02 -0.03 0.00 -0.00 9 6 0.02 0.00 0.01 0.05 0.02 0.03 0.05 0.01 0.02 10 6 -0.02 -0.00 0.01 0.05 0.02 -0.03 -0.05 -0.01 0.02 11 6 -0.02 0.01 -0.01 -0.05 -0.01 0.02 0.03 -0.00 -0.00 12 6 0.10 -0.02 0.00 0.00 -0.13 0.12 0.01 0.14 -0.13 13 6 -0.04 0.06 -0.05 -0.06 0.10 -0.08 0.06 -0.10 0.08 14 6 -0.09 -0.04 0.06 -0.06 -0.10 0.10 0.06 0.10 -0.10 15 6 0.07 -0.02 0.00 0.02 0.18 -0.17 -0.02 -0.18 0.17 16 6 -0.06 0.06 -0.05 0.02 -0.10 0.09 -0.03 0.11 -0.10 17 6 -0.06 -0.04 0.05 0.09 0.08 -0.09 -0.09 -0.08 0.09 18 1 0.31 0.05 -0.11 -0.22 -0.00 0.05 0.23 0.00 -0.05 19 1 0.28 -0.13 0.06 -0.15 -0.02 0.05 0.16 0.01 -0.04 20 1 0.09 0.01 -0.03 -0.02 -0.27 0.25 0.02 0.26 -0.25 21 1 0.32 0.06 -0.12 0.16 -0.05 0.01 -0.16 0.05 -0.01 22 1 0.29 -0.12 0.06 0.22 -0.06 0.02 -0.22 0.06 -0.01 23 1 -0.05 0.01 0.00 -0.03 -0.01 0.01 0.08 0.01 -0.02 24 1 -0.01 -0.00 0.00 -0.11 0.01 0.02 0.08 0.01 -0.02 25 1 0.01 0.00 0.00 -0.11 0.01 -0.02 -0.08 -0.01 -0.02 26 1 0.05 -0.01 0.00 -0.03 -0.01 -0.01 -0.08 -0.01 -0.02 27 1 -0.29 0.12 0.06 0.22 -0.06 -0.02 0.22 -0.06 -0.01 28 1 -0.32 -0.06 -0.12 0.16 -0.05 -0.01 0.16 -0.05 -0.01 29 1 -0.09 -0.01 -0.03 -0.02 -0.27 -0.25 -0.02 -0.27 -0.25 30 1 -0.28 0.13 0.06 -0.15 -0.02 -0.05 -0.16 -0.01 -0.04 67 68 69 A A A Frequencies -- 1661.9607 1662.3216 1702.3560 Red. masses -- 5.4672 5.4506 5.4422 Frc consts -- 8.8973 8.8740 9.2924 IR Inten -- 14.6806 0.0588 3.6634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.07 0.02 -0.19 0.07 0.02 0.04 -0.03 -0.02 2 6 0.10 -0.02 -0.00 0.10 -0.02 0.00 -0.01 0.03 0.02 3 6 -0.20 -0.00 -0.04 -0.20 -0.01 -0.05 0.00 -0.01 -0.01 4 6 0.20 -0.07 -0.02 0.20 -0.07 -0.02 -0.01 0.02 0.02 5 6 -0.14 0.02 -0.01 -0.15 0.02 -0.01 -0.06 -0.05 -0.06 6 6 0.20 0.01 0.05 0.20 0.01 0.05 -0.01 0.02 0.02 7 1 -0.21 -0.11 -0.14 -0.22 -0.10 -0.14 -0.01 0.02 0.02 8 6 0.03 -0.00 0.00 0.04 0.00 0.01 0.27 0.11 0.15 9 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.21 -0.10 -0.15 10 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.21 -0.10 0.15 11 6 0.03 -0.00 -0.00 -0.04 -0.00 0.01 0.27 0.11 -0.16 12 6 -0.14 0.02 0.01 0.15 -0.02 -0.01 -0.06 -0.05 0.06 13 6 0.20 -0.07 0.03 -0.20 0.07 -0.02 -0.01 0.02 -0.02 14 6 -0.20 -0.00 0.04 0.19 0.01 -0.04 0.00 -0.01 0.01 15 6 0.10 -0.02 0.00 -0.10 0.02 0.00 -0.01 0.03 -0.02 16 6 -0.19 0.07 -0.03 0.19 -0.07 0.02 0.04 -0.03 0.02 17 6 0.20 0.01 -0.05 -0.20 -0.01 0.05 -0.01 0.02 -0.02 18 1 -0.21 -0.10 0.14 0.22 0.10 -0.14 -0.01 0.02 -0.02 19 1 0.17 -0.15 0.10 -0.16 0.14 -0.10 -0.05 0.03 -0.01 20 1 0.11 -0.01 -0.02 -0.11 0.01 0.01 -0.02 -0.02 0.02 21 1 0.18 0.10 -0.13 -0.18 -0.10 0.13 0.02 -0.01 0.00 22 1 -0.21 0.17 -0.12 0.21 -0.17 0.12 -0.01 0.03 -0.03 23 1 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.41 0.05 0.07 24 1 0.02 0.00 -0.01 -0.03 -0.00 0.00 0.33 -0.07 -0.02 25 1 0.02 0.00 0.01 0.03 0.00 0.00 0.33 -0.07 0.02 26 1 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.41 0.05 -0.07 27 1 -0.21 0.17 0.12 -0.21 0.17 0.12 -0.01 0.03 0.03 28 1 0.18 0.10 0.13 0.19 0.10 0.13 0.02 -0.01 -0.00 29 1 0.11 -0.01 0.02 0.11 -0.01 0.01 -0.02 -0.02 -0.02 30 1 0.17 -0.14 -0.10 0.16 -0.14 -0.10 -0.05 0.03 0.01 70 71 72 A A A Frequencies -- 1724.4720 3129.6432 3133.0921 Red. masses -- 6.6759 1.0868 1.0879 Frc consts -- 11.6969 6.2715 6.2919 IR Inten -- 0.6100 37.6880 8.4658 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.04 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.03 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.01 0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.27 0.13 0.16 -0.00 0.01 0.01 0.00 0.01 0.01 9 6 -0.32 -0.11 -0.14 0.01 -0.04 -0.04 0.01 -0.04 -0.04 10 6 0.32 0.11 -0.14 0.01 -0.04 0.04 -0.01 0.04 -0.04 11 6 -0.27 -0.12 0.16 -0.00 0.01 -0.01 -0.00 -0.01 0.01 12 6 0.04 0.04 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.02 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.04 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.03 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 -0.01 -0.02 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 0.04 -0.03 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.01 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 22 1 -0.00 -0.01 0.02 -0.03 -0.03 0.03 0.03 0.03 -0.03 23 1 0.38 -0.04 -0.02 0.05 -0.11 0.09 -0.02 0.05 -0.04 24 1 -0.30 0.04 -0.01 -0.19 0.51 -0.41 0.20 -0.52 0.42 25 1 0.30 -0.04 -0.01 -0.19 0.52 0.41 -0.20 0.53 0.41 26 1 -0.38 0.04 -0.03 0.05 -0.11 -0.09 0.02 -0.05 -0.04 27 1 0.00 0.01 0.02 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 28 1 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 29 1 -0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 -0.04 0.03 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3151.2988 3151.4388 3176.2594 Red. masses -- 1.0881 1.0873 1.0857 Frc consts -- 6.3662 6.3624 6.4535 IR Inten -- 6.2712 36.2405 19.2762 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 0.02 0.02 0.02 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.03 -0.03 7 1 0.03 -0.05 -0.04 0.03 -0.05 -0.04 -0.23 0.37 0.30 8 6 0.02 -0.05 -0.04 0.02 -0.04 -0.03 0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 11 6 -0.02 0.04 -0.03 0.02 -0.05 0.04 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.02 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.03 0.02 18 1 -0.03 0.05 -0.04 0.03 -0.05 0.04 -0.22 0.36 -0.29 19 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.19 -0.20 0.23 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.21 -0.03 -0.01 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.08 0.13 -0.10 22 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.05 23 1 0.20 -0.49 0.39 -0.22 0.54 -0.43 -0.02 0.04 -0.03 24 1 0.02 -0.05 0.04 -0.04 0.11 -0.09 -0.00 0.00 -0.00 25 1 -0.02 0.06 0.05 -0.04 0.11 0.09 -0.00 0.00 0.00 26 1 -0.23 0.55 0.43 -0.20 0.48 0.38 -0.02 0.04 0.03 27 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.05 -0.05 28 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 0.13 0.11 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.22 -0.03 0.01 30 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.20 -0.21 -0.24 76 77 78 A A A Frequencies -- 3176.2893 3182.8401 3182.8528 Red. masses -- 1.0857 1.0866 1.0866 Frc consts -- 6.4537 6.4858 6.4858 IR Inten -- 1.1220 0.2882 0.0757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.02 -0.00 0.00 -0.03 0.00 -0.00 0.02 -0.00 0.00 3 6 -0.01 0.01 0.01 0.02 -0.03 -0.03 -0.02 0.03 0.02 4 6 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.01 -0.01 -0.01 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.02 0.03 0.02 -0.01 0.02 0.02 0.01 -0.02 -0.01 7 1 0.22 -0.36 -0.29 0.15 -0.24 -0.19 -0.12 0.20 0.16 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 14 6 0.01 -0.01 0.01 0.02 -0.03 0.02 0.02 -0.03 0.03 15 6 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 16 6 0.02 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.02 -0.03 0.03 -0.01 0.02 -0.01 -0.01 0.02 -0.02 18 1 -0.23 0.37 -0.30 0.12 -0.20 0.16 0.15 -0.24 0.19 19 1 -0.20 -0.21 0.24 0.01 0.01 -0.01 0.01 0.01 -0.01 20 1 0.22 -0.03 -0.01 0.25 -0.04 -0.02 0.30 -0.05 -0.02 21 1 -0.08 0.13 -0.11 -0.19 0.31 -0.25 -0.23 0.38 -0.30 22 1 -0.04 -0.04 0.05 -0.13 -0.14 0.16 -0.16 -0.17 0.19 23 1 -0.02 0.05 -0.04 0.01 -0.02 0.02 0.01 -0.02 0.02 24 1 0.00 -0.00 0.00 0.01 -0.02 0.02 0.01 -0.02 0.02 25 1 -0.00 0.00 0.00 0.01 -0.03 -0.02 -0.01 0.02 0.02 26 1 0.02 -0.04 -0.03 0.01 -0.02 -0.02 -0.01 0.02 0.01 27 1 0.04 0.04 0.05 -0.16 -0.17 -0.19 0.13 0.14 0.16 28 1 0.08 -0.13 -0.10 -0.23 0.38 0.30 0.19 -0.31 -0.25 29 1 -0.21 0.03 -0.01 0.30 -0.05 0.02 -0.25 0.04 -0.02 30 1 0.19 0.20 0.23 0.01 0.01 0.01 -0.01 -0.01 -0.01 79 80 81 A A A Frequencies -- 3192.7876 3192.8128 3201.4917 Red. masses -- 1.0906 1.0906 1.0932 Frc consts -- 6.5501 6.5503 6.6020 IR Inten -- 26.9030 7.7457 35.2666 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 2 6 -0.03 0.00 -0.00 0.03 -0.00 0.00 -0.02 0.01 0.00 3 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 4 6 -0.01 -0.02 -0.02 0.01 0.01 0.02 -0.03 -0.03 -0.03 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.01 0.02 0.02 0.01 -0.02 -0.01 0.01 -0.01 -0.01 7 1 0.14 -0.22 -0.18 -0.12 0.19 0.15 -0.08 0.13 0.10 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.01 -0.01 0.02 -0.01 -0.02 0.02 0.02 0.02 -0.02 14 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 15 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.01 -0.00 0.00 16 6 0.02 0.02 -0.02 0.02 0.02 -0.02 0.01 0.01 -0.01 17 6 -0.01 0.02 -0.01 -0.01 0.02 -0.02 -0.00 0.01 -0.00 18 1 0.12 -0.19 0.15 0.14 -0.22 0.18 0.04 -0.07 0.05 19 1 -0.19 -0.20 0.22 -0.22 -0.23 0.26 -0.13 -0.13 0.15 20 1 0.33 -0.05 -0.02 0.38 -0.05 -0.03 -0.15 0.02 0.01 21 1 0.08 -0.14 0.11 0.10 -0.16 0.13 0.07 -0.11 0.09 22 1 0.15 0.15 -0.18 0.17 0.18 -0.20 -0.18 -0.19 0.21 23 1 0.01 -0.02 0.01 0.01 -0.02 0.02 -0.00 -0.00 0.00 24 1 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.02 0.01 25 1 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.03 0.03 26 1 0.01 -0.02 -0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 27 1 0.17 0.18 0.20 -0.15 -0.15 -0.17 0.33 0.34 0.39 28 1 0.10 -0.16 -0.13 -0.08 0.14 0.11 -0.13 0.20 0.16 29 1 0.38 -0.05 0.03 -0.33 0.05 -0.02 0.27 -0.04 0.02 30 1 -0.22 -0.23 -0.26 0.19 0.20 0.22 0.24 0.24 0.27 82 83 84 A A A Frequencies -- 3201.5077 3210.0033 3210.1345 Red. masses -- 1.0933 1.0977 1.0977 Frc consts -- 6.6021 6.6642 6.6648 IR Inten -- 45.3370 47.4930 0.2820 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.02 0.02 2 6 0.01 -0.00 -0.00 -0.04 0.01 -0.00 0.04 -0.01 0.00 3 6 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.02 -0.02 4 6 0.02 0.02 0.02 0.01 0.01 0.02 -0.01 -0.01 -0.02 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 7 1 0.04 -0.07 -0.06 -0.05 0.08 0.06 0.05 -0.08 -0.06 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.01 0.01 -0.02 14 6 -0.01 0.02 -0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.02 15 6 0.02 -0.01 0.00 -0.04 0.01 0.00 -0.04 0.01 0.00 16 6 0.02 0.02 -0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.02 17 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 18 1 0.08 -0.13 0.10 -0.05 0.08 -0.06 -0.05 0.08 -0.06 19 1 -0.24 -0.24 0.28 0.16 0.17 -0.19 0.16 0.17 -0.19 20 1 -0.27 0.04 0.01 0.43 -0.06 -0.03 0.44 -0.07 -0.03 21 1 0.13 -0.20 0.16 0.15 -0.24 0.20 0.15 -0.25 0.20 22 1 -0.33 -0.34 0.39 -0.15 -0.15 0.18 -0.15 -0.16 0.18 23 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 24 1 0.01 -0.03 0.03 0.00 -0.01 0.01 0.01 -0.01 0.01 25 1 0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 26 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 27 1 -0.18 -0.19 -0.21 -0.15 -0.16 -0.18 0.15 0.15 0.17 28 1 0.07 -0.11 -0.09 0.15 -0.25 -0.20 -0.15 0.24 0.20 29 1 -0.15 0.02 -0.01 0.44 -0.07 0.03 -0.43 0.06 -0.03 30 1 -0.13 -0.13 -0.15 0.16 0.17 0.19 -0.16 -0.17 -0.19 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 206.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 758.512108 12524.796831 12534.651203 X 0.999999 -0.001043 0.000005 Y 0.001043 0.999998 -0.001831 Z -0.000003 0.001831 0.999998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11419 0.00692 0.00691 Rotational constants (GHZ): 2.37932 0.14409 0.14398 1 imaginary frequencies ignored. Zero-point vibrational energy 650967.4 (Joules/Mol) 155.58495 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.32 37.05 57.83 67.36 193.05 (Kelvin) 238.31 266.31 373.76 415.89 575.91 590.90 597.35 603.33 657.48 748.63 749.08 875.23 913.49 913.57 949.35 1013.21 1016.48 1088.65 1100.19 1185.80 1198.31 1227.63 1227.78 1252.69 1291.09 1327.93 1332.40 1385.55 1385.75 1420.62 1425.71 1441.45 1461.70 1461.72 1464.97 1521.99 1524.13 1567.95 1601.75 1609.09 1716.60 1716.61 1751.02 1751.05 1780.24 1792.32 1858.26 1880.76 1929.63 1936.22 1966.78 1971.53 1979.00 1988.78 2151.84 2156.11 2224.86 2226.62 2351.62 2354.13 2391.19 2391.71 2449.31 2481.13 4502.86 4507.82 4534.02 4534.22 4569.93 4569.97 4579.40 4579.42 4593.71 4593.75 4606.23 4606.26 4618.48 4618.67 Zero-point correction= 0.247940 (Hartree/Particle) Thermal correction to Energy= 0.261014 Thermal correction to Enthalpy= 0.261958 Thermal correction to Gibbs Free Energy= 0.204427 Sum of electronic and zero-point Energies= -617.853482 Sum of electronic and thermal Energies= -617.840409 Sum of electronic and thermal Enthalpies= -617.839465 Sum of electronic and thermal Free Energies= -617.896996 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 163.789 51.005 121.084 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.874 Rotational 0.889 2.981 33.143 Vibrational 162.011 45.044 46.068 Vibration 1 0.593 1.987 7.760 Vibration 2 0.593 1.985 6.132 Vibration 3 0.594 1.981 5.249 Vibration 4 0.595 1.979 4.947 Vibration 5 0.613 1.919 2.885 Vibration 6 0.624 1.885 2.484 Vibration 7 0.631 1.860 2.276 Vibration 8 0.668 1.746 1.663 Vibration 9 0.686 1.694 1.479 Vibration 10 0.766 1.470 0.962 Vibration 11 0.775 1.447 0.924 Vibration 12 0.779 1.437 0.909 Vibration 13 0.782 1.428 0.894 Vibration 14 0.815 1.345 0.775 Vibration 15 0.875 1.205 0.609 Vibration 16 0.876 1.204 0.608 Vibration 17 0.967 1.014 0.436 Q Log10(Q) Ln(Q) Total Bot 0.933669D-94 -94.029807 -216.511632 Total V=0 0.103456D+21 20.014756 46.085679 Vib (Bot) 0.205506-108 -108.687176 -250.261472 Vib (Bot) 1 0.182622D+02 1.261553 2.904834 Vib (Bot) 2 0.804190D+01 0.905359 2.084666 Vib (Bot) 3 0.514725D+01 0.711575 1.638463 Vib (Bot) 4 0.441672D+01 0.645099 1.485396 Vib (Bot) 5 0.151779D+01 0.181213 0.417258 Vib (Bot) 6 0.121841D+01 0.085794 0.197548 Vib (Bot) 7 0.108319D+01 0.034704 0.079909 Vib (Bot) 8 0.747778D+00 -0.126228 -0.290650 Vib (Bot) 9 0.661911D+00 -0.179200 -0.412624 Vib (Bot) 10 0.445192D+00 -0.351452 -0.809249 Vib (Bot) 11 0.430562D+00 -0.365965 -0.842665 Vib (Bot) 12 0.424477D+00 -0.372146 -0.856898 Vib (Bot) 13 0.418947D+00 -0.377841 -0.870012 Vib (Bot) 14 0.373140D+00 -0.428129 -0.985802 Vib (Bot) 15 0.310128D+00 -0.508459 -1.170770 Vib (Bot) 16 0.309850D+00 -0.508849 -1.171668 Vib (Bot) 17 0.243364D+00 -0.613743 -1.413195 Vib (V=0) 0.227712D+06 5.357387 12.335839 Vib (V=0) 1 0.187691D+02 1.273442 2.932209 Vib (V=0) 2 0.855743D+01 0.932343 2.146800 Vib (V=0) 3 0.567148D+01 0.753696 1.735450 Vib (V=0) 4 0.494493D+01 0.694160 1.598362 Vib (V=0) 5 0.209803D+01 0.321812 0.740999 Vib (V=0) 6 0.181701D+01 0.259358 0.597195 Vib (V=0) 7 0.169302D+01 0.228662 0.526514 Vib (V=0) 8 0.139954D+01 0.145985 0.336143 Vib (V=0) 9 0.132953D+01 0.123699 0.284828 Vib (V=0) 10 0.116947D+01 0.067991 0.156554 Vib (V=0) 11 0.115984D+01 0.064397 0.148279 Vib (V=0) 12 0.115588D+01 0.062913 0.144863 Vib (V=0) 13 0.115232D+01 0.061572 0.141774 Vib (V=0) 14 0.112389D+01 0.050722 0.116792 Vib (V=0) 15 0.108837D+01 0.036777 0.084681 Vib (V=0) 16 0.108822D+01 0.036718 0.084546 Vib (V=0) 17 0.105608D+01 0.023697 0.054565 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.116306D+09 8.065601 18.571733 Rotational 0.390632D+07 6.591768 15.178107 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000066 -0.000000265 -0.000000265 2 6 0.000000710 -0.000000060 0.000000321 3 6 -0.000001123 -0.000000465 0.000000023 4 6 0.000000593 0.000001081 0.000000743 5 6 -0.000002479 0.000000139 0.000001060 6 6 0.000000155 -0.000000886 -0.000000080 7 1 0.000000231 0.000000119 -0.000000122 8 6 0.000001259 -0.000001141 -0.000003219 9 6 0.000001453 -0.000000945 0.000002682 10 6 0.000000172 -0.000000816 -0.000002162 11 6 -0.000001386 0.000000440 0.000000079 12 6 0.000000164 0.000000226 -0.000000861 13 6 0.000000374 -0.000000215 0.000000864 14 6 0.000000245 0.000000355 -0.000000083 15 6 0.000000026 0.000000141 0.000000270 16 6 0.000000181 0.000000147 -0.000000497 17 6 -0.000000242 0.000000238 0.000000278 18 1 -0.000000036 0.000000052 0.000000200 19 1 0.000000165 0.000000182 0.000000215 20 1 0.000000146 0.000000343 0.000000244 21 1 0.000000111 0.000000369 0.000000079 22 1 0.000000351 0.000000371 0.000000556 23 1 0.000000728 -0.000000257 0.000001175 24 1 -0.000000107 0.000000429 0.000000638 25 1 -0.000000266 0.000000302 -0.000001376 26 1 0.000000400 0.000001618 0.000000291 27 1 -0.000001062 -0.000000732 -0.000000590 28 1 -0.000000341 -0.000000118 -0.000000188 29 1 -0.000000264 -0.000000118 -0.000000366 30 1 -0.000000226 -0.000000534 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003219 RMS 0.000000798 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003935 RMS 0.000000532 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00792 0.00041 0.00043 0.01621 0.01624 Eigenvalues --- 0.01708 0.01709 0.01788 0.01789 0.02031 Eigenvalues --- 0.02040 0.02270 0.02273 0.02320 0.02323 Eigenvalues --- 0.02449 0.02451 0.02577 0.02606 0.02686 Eigenvalues --- 0.02694 0.02745 0.02772 0.02822 0.02840 Eigenvalues --- 0.02912 0.02943 0.11055 0.11060 0.11295 Eigenvalues --- 0.11320 0.11867 0.11885 0.12147 0.12161 Eigenvalues --- 0.12507 0.12508 0.13052 0.13066 0.13221 Eigenvalues --- 0.13263 0.14903 0.14931 0.17565 0.17677 Eigenvalues --- 0.19354 0.19357 0.19463 0.19481 0.19987 Eigenvalues --- 0.20064 0.22950 0.22965 0.29688 0.29707 Eigenvalues --- 0.33016 0.33470 0.33693 0.35063 0.35261 Eigenvalues --- 0.35267 0.35432 0.35722 0.35733 0.35971 Eigenvalues --- 0.35972 0.36022 0.36027 0.36207 0.36208 Eigenvalues --- 0.36899 0.36915 0.41911 0.41914 0.42686 Eigenvalues --- 0.42711 0.46740 0.46743 0.47214 0.47217 Eigenvalues --- 0.51273 0.51293 0.60623 0.60841 Eigenvectors required to have negative eigenvalues: D36 D35 D34 D33 D42 1 0.50141 0.49991 0.49988 0.49839 -0.00730 D27 D41 D25 A26 A24 1 -0.00728 -0.00601 -0.00599 0.00515 0.00512 Angle between quadratic step and forces= 67.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127093 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63598 -0.00000 0.00000 -0.00000 -0.00000 2.63598 R2 2.63459 0.00000 0.00000 0.00000 0.00000 2.63459 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.64250 -0.00000 0.00000 -0.00000 -0.00000 2.64250 R5 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R6 2.62966 0.00000 0.00000 0.00000 0.00000 2.62966 R7 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R8 2.66013 0.00000 0.00000 0.00000 0.00000 2.66014 R9 2.05262 -0.00000 0.00000 -0.00000 -0.00000 2.05262 R10 2.65683 -0.00000 0.00000 -0.00000 -0.00000 2.65683 R11 2.78065 0.00000 0.00000 0.00001 0.00001 2.78066 R12 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 R13 2.53759 0.00000 0.00000 0.00000 0.00000 2.53759 R14 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06030 R15 2.80475 0.00000 0.00000 0.00000 0.00000 2.80475 R16 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R17 2.53759 0.00000 0.00000 0.00000 0.00000 2.53760 R18 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06279 R19 2.78065 0.00000 0.00000 0.00000 0.00000 2.78066 R20 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06030 R21 2.66014 -0.00000 0.00000 -0.00000 -0.00000 2.66014 R22 2.65683 0.00000 0.00000 0.00000 0.00000 2.65683 R23 2.62965 0.00000 0.00000 0.00000 0.00000 2.62966 R24 2.05262 -0.00000 0.00000 0.00000 0.00000 2.05262 R25 2.64250 -0.00000 0.00000 -0.00000 -0.00000 2.64250 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63598 -0.00000 0.00000 0.00000 0.00000 2.63598 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63459 0.00000 0.00000 0.00000 0.00000 2.63459 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 A1 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A2 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A3 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A4 2.08408 0.00000 0.00000 0.00000 0.00000 2.08408 A5 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A6 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A7 2.10227 -0.00000 0.00000 0.00000 0.00000 2.10227 A8 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A9 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A10 2.11045 0.00000 0.00000 0.00000 0.00000 2.11045 A11 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A12 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09259 A13 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 A14 2.15518 0.00000 0.00000 0.00001 0.00001 2.15519 A15 2.07120 -0.00000 0.00000 -0.00001 -0.00001 2.07119 A16 2.11735 0.00000 0.00000 0.00000 0.00000 2.11735 A17 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A18 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A19 2.22672 0.00000 0.00000 0.00002 0.00002 2.22674 A20 2.00217 -0.00000 0.00000 -0.00001 -0.00001 2.00217 A21 2.05427 -0.00000 0.00000 -0.00001 -0.00001 2.05426 A22 2.16322 -0.00000 0.00000 -0.00001 -0.00001 2.16321 A23 2.09029 0.00000 0.00000 0.00001 0.00001 2.09031 A24 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 A25 2.16320 -0.00000 0.00000 0.00000 0.00000 2.16320 A26 2.02952 -0.00000 0.00000 0.00001 0.00001 2.02952 A27 2.09032 0.00000 0.00000 -0.00001 -0.00001 2.09031 A28 2.22677 0.00000 0.00000 -0.00002 -0.00002 2.22674 A29 2.05425 -0.00000 0.00000 0.00001 0.00001 2.05426 A30 2.00215 0.00000 0.00000 0.00001 0.00001 2.00217 A31 2.15521 -0.00000 0.00000 -0.00002 -0.00002 2.15519 A32 2.07117 0.00000 0.00000 0.00001 0.00001 2.07119 A33 2.05680 -0.00000 0.00000 0.00000 0.00000 2.05681 A34 2.11045 0.00000 0.00000 -0.00000 -0.00000 2.11045 A35 2.09259 -0.00000 0.00000 -0.00001 -0.00001 2.09258 A36 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 A37 2.10227 0.00000 0.00000 -0.00000 -0.00000 2.10227 A38 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A39 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A40 2.08408 0.00000 0.00000 0.00000 0.00000 2.08409 A41 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A42 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A43 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A44 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A45 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A46 2.11735 -0.00000 0.00000 -0.00000 -0.00000 2.11735 A47 2.07714 -0.00000 0.00000 0.00000 0.00000 2.07714 A48 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 D1 -0.00061 -0.00000 0.00000 0.00002 0.00002 -0.00059 D2 -3.14103 -0.00000 0.00000 -0.00003 -0.00003 -3.14106 D3 3.14073 -0.00000 0.00000 0.00003 0.00003 3.14076 D4 0.00031 -0.00000 0.00000 -0.00002 -0.00002 0.00029 D5 -0.00068 0.00000 0.00000 0.00004 0.00004 -0.00064 D6 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D7 3.14116 0.00000 0.00000 0.00003 0.00003 3.14119 D8 0.00076 0.00000 0.00000 -0.00001 -0.00001 0.00075 D9 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D10 -3.13966 0.00000 0.00000 -0.00008 -0.00008 -3.13974 D11 3.14092 0.00000 0.00000 0.00003 0.00003 3.14095 D12 0.00075 0.00000 0.00000 -0.00003 -0.00003 0.00072 D13 0.00091 0.00000 0.00000 -0.00004 -0.00004 0.00087 D14 -3.13797 0.00000 0.00000 -0.00013 -0.00013 -3.13810 D15 3.14108 0.00000 0.00000 0.00002 0.00002 3.14110 D16 0.00221 0.00000 0.00000 -0.00007 -0.00007 0.00213 D17 -0.00214 -0.00000 0.00000 0.00010 0.00010 -0.00204 D18 3.14000 0.00000 0.00000 0.00007 0.00007 3.14007 D19 3.13671 -0.00000 0.00000 0.00019 0.00019 3.13691 D20 -0.00433 -0.00000 0.00000 0.00016 0.00016 -0.00416 D21 0.00203 0.00000 0.00000 -0.00010 -0.00010 0.00193 D22 -3.14075 0.00000 0.00000 -0.00006 -0.00006 -3.14080 D23 -3.14008 -0.00000 0.00000 -0.00007 -0.00007 -3.14016 D24 0.00032 -0.00000 0.00000 -0.00003 -0.00003 0.00029 D25 -0.03917 0.00000 0.00000 0.00145 0.00145 -0.03772 D26 3.11000 0.00000 0.00000 0.00135 0.00135 3.11135 D27 3.10298 0.00000 0.00000 0.00142 0.00142 3.10440 D28 -0.03104 0.00000 0.00000 0.00132 0.00132 -0.02972 D29 3.12869 0.00000 0.00000 0.00005 0.00005 3.12874 D30 0.00658 -0.00000 0.00000 0.00007 0.00007 0.00665 D31 -0.02067 -0.00000 0.00000 0.00015 0.00015 -0.02053 D32 3.14040 -0.00000 0.00000 0.00017 0.00017 3.14057 D33 1.70781 -0.00000 0.00000 -0.00002 -0.00002 1.70780 D34 -1.45276 -0.00000 0.00000 0.00008 0.00008 -1.45268 D35 -1.45264 -0.00000 0.00000 -0.00004 -0.00004 -1.45268 D36 1.66998 -0.00000 0.00000 0.00006 0.00006 1.67003 D37 3.12875 -0.00000 0.00000 -0.00003 -0.00003 3.12871 D38 -0.02030 0.00000 0.00000 -0.00026 -0.00026 -0.02056 D39 0.00676 -0.00000 0.00000 -0.00013 -0.00013 0.00663 D40 3.14089 0.00000 0.00000 -0.00036 -0.00036 3.14053 D41 -0.03526 -0.00000 0.00000 -0.00272 -0.00272 -0.03798 D42 3.10681 -0.00000 0.00000 -0.00266 -0.00266 3.10415 D43 3.11360 -0.00000 0.00000 -0.00250 -0.00250 3.11111 D44 -0.02751 -0.00000 0.00000 -0.00244 -0.00244 -0.02995 D45 3.14021 -0.00000 0.00000 -0.00014 -0.00014 3.14007 D46 -0.00385 -0.00000 0.00000 -0.00034 -0.00034 -0.00419 D47 -0.00186 -0.00000 0.00000 -0.00020 -0.00020 -0.00206 D48 3.13727 -0.00000 0.00000 -0.00041 -0.00041 3.13687 D49 -3.14030 0.00000 0.00000 0.00015 0.00015 -3.14015 D50 0.00024 0.00000 0.00000 0.00006 0.00006 0.00030 D51 0.00175 0.00000 0.00000 0.00020 0.00020 0.00195 D52 -3.14090 0.00000 0.00000 0.00012 0.00012 -3.14079 D53 0.00080 0.00000 0.00000 0.00008 0.00008 0.00088 D54 3.14112 0.00000 0.00000 -0.00003 -0.00003 3.14110 D55 -3.13835 0.00000 0.00000 0.00028 0.00028 -3.13807 D56 0.00197 0.00000 0.00000 0.00018 0.00018 0.00215 D57 0.00043 0.00000 0.00000 0.00005 0.00005 0.00048 D58 3.14099 -0.00000 0.00000 -0.00005 -0.00005 3.14094 D59 -3.13988 0.00000 0.00000 0.00016 0.00016 -3.13973 D60 0.00067 0.00000 0.00000 0.00006 0.00006 0.00073 D61 -0.00055 -0.00000 0.00000 -0.00005 -0.00005 -0.00060 D62 3.14083 -0.00000 0.00000 -0.00008 -0.00008 3.14075 D63 -3.14110 0.00000 0.00000 0.00005 0.00005 -3.14106 D64 0.00028 -0.00000 0.00000 0.00002 0.00002 0.00029 D65 -0.00057 -0.00000 0.00000 -0.00008 -0.00008 -0.00065 D66 -3.14109 -0.00000 0.00000 0.00001 0.00001 -3.14108 D67 3.14124 -0.00000 0.00000 -0.00005 -0.00005 3.14119 D68 0.00071 0.00000 0.00000 0.00004 0.00004 0.00075 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005202 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-7.367392D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3949 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3942 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3984 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3916 -DE/DX = 0.0 ! ! R7 R(3,28) 1.087 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4077 -DE/DX = 0.0 ! ! R9 R(4,27) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4059 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4715 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3428 -DE/DX = 0.0 ! ! R14 R(8,26) 1.0903 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4842 -DE/DX = 0.0 ! ! R16 R(9,25) 1.0916 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3428 -DE/DX = 0.0 ! ! R18 R(10,24) 1.0916 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0903 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4077 -DE/DX = 0.0 ! ! R22 R(12,17) 1.4059 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3916 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0862 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3984 -DE/DX = 0.0 ! ! R26 R(14,21) 1.087 -DE/DX = 0.0 ! ! R27 R(15,16) 1.3949 -DE/DX = 0.0 ! ! R28 R(15,20) 1.0866 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3942 -DE/DX = 0.0 ! ! R30 R(16,19) 1.0869 -DE/DX = 0.0 ! ! R31 R(17,18) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0579 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.1902 -DE/DX = 0.0 ! ! A3 A(6,1,30) 119.752 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4093 -DE/DX = 0.0 ! ! A5 A(1,2,29) 120.3504 -DE/DX = 0.0 ! ! A6 A(3,2,29) 120.2403 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.451 -DE/DX = 0.0 ! ! A8 A(2,3,28) 119.9762 -DE/DX = 0.0 ! ! A9 A(4,3,28) 119.5728 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9201 -DE/DX = 0.0 ! ! A11 A(3,4,27) 119.1836 -DE/DX = 0.0 ! ! A12 A(5,4,27) 119.8962 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.8465 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.4825 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.671 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.3152 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6731 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0117 -DE/DX = 0.0 ! ! A19 A(5,8,9) 127.5816 -DE/DX = 0.0 ! ! A20 A(5,8,26) 114.7161 -DE/DX = 0.0 ! ! A21 A(9,8,26) 117.701 -DE/DX = 0.0 ! ! A22 A(8,9,10) 123.9436 -DE/DX = 0.0 ! ! A23 A(8,9,25) 119.765 -DE/DX = 0.0 ! ! A24 A(10,9,25) 116.2827 -DE/DX = 0.0 ! ! A25 A(9,10,11) 123.9423 -DE/DX = 0.0 ! ! A26 A(9,10,24) 116.2826 -DE/DX = 0.0 ! ! A27 A(11,10,24) 119.7663 -DE/DX = 0.0 ! ! A28 A(10,11,12) 127.5843 -DE/DX = 0.0 ! ! A29 A(10,11,23) 117.6997 -DE/DX = 0.0 ! ! A30 A(12,11,23) 114.7148 -DE/DX = 0.0 ! ! A31 A(11,12,13) 123.4842 -DE/DX = 0.0 ! ! A32 A(11,12,17) 118.6696 -DE/DX = 0.0 ! ! A33 A(13,12,17) 117.8462 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.9202 -DE/DX = 0.0 ! ! A35 A(12,13,22) 119.8968 -DE/DX = 0.0 ! ! A36 A(14,13,22) 119.1829 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.4511 -DE/DX = 0.0 ! ! A38 A(13,14,21) 119.5728 -DE/DX = 0.0 ! ! A39 A(15,14,21) 119.9761 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.4092 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.2403 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.3504 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.0578 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.1901 -DE/DX = 0.0 ! ! A45 A(17,16,19) 119.7521 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.3155 -DE/DX = 0.0 ! ! A47 A(12,17,18) 119.0116 -DE/DX = 0.0 ! ! A48 A(16,17,18) 119.6729 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0351 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) -179.9677 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 179.9506 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0392 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9708 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 179.9751 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0435 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0287 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) -179.8894 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 179.9614 -DE/DX = 0.0 ! ! D12 D(29,2,3,28) 0.0432 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.052 -DE/DX = 0.0 ! ! D14 D(2,3,4,27) -179.7922 -DE/DX = 0.0 ! ! D15 D(28,3,4,5) 179.9705 -DE/DX = 0.0 ! ! D16 D(28,3,4,27) 0.1263 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.1225 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.909 -DE/DX = 0.0 ! ! D19 D(27,4,5,6) 179.7205 -DE/DX = 0.0 ! ! D20 D(27,4,5,8) -0.2479 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.1164 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.9515 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -179.9135 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0185 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -2.2442 -DE/DX = 0.0 ! ! D26 D(4,5,8,26) 178.1897 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 177.7876 -DE/DX = 0.0 ! ! D28 D(6,5,8,26) -1.7785 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 179.2608 -DE/DX = 0.0 ! ! D30 D(5,8,9,25) 0.3769 -DE/DX = 0.0 ! ! D31 D(26,8,9,10) -1.1844 -DE/DX = 0.0 ! ! D32 D(26,8,9,25) 179.9317 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) 97.8505 -DE/DX = 0.0 ! ! D34 D(8,9,10,24) -83.2369 -DE/DX = 0.0 ! ! D35 D(25,9,10,11) -83.23 -DE/DX = 0.0 ! ! D36 D(25,9,10,24) 95.6825 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 179.2641 -DE/DX = 0.0 ! ! D38 D(9,10,11,23) -1.1633 -DE/DX = 0.0 ! ! D39 D(24,10,11,12) 0.3873 -DE/DX = 0.0 ! ! D40 D(24,10,11,23) 179.96 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) -2.0201 -DE/DX = 0.0 ! ! D42 D(10,11,12,17) 178.0071 -DE/DX = 0.0 ! ! D43 D(23,11,12,13) 178.3964 -DE/DX = 0.0 ! ! D44 D(23,11,12,17) -1.5764 -DE/DX = 0.0 ! ! D45 D(11,12,13,14) 179.9207 -DE/DX = 0.0 ! ! D46 D(11,12,13,22) -0.2205 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) -0.1064 -DE/DX = 0.0 ! ! D48 D(17,12,13,22) 179.7524 -DE/DX = 0.0 ! ! D49 D(11,12,17,16) -179.9257 -DE/DX = 0.0 ! ! D50 D(11,12,17,18) 0.0137 -DE/DX = 0.0 ! ! D51 D(13,12,17,16) 0.1 -DE/DX = 0.0 ! ! D52 D(13,12,17,18) -179.9606 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) 0.0458 -DE/DX = 0.0 ! ! D54 D(12,13,14,21) 179.9729 -DE/DX = 0.0 ! ! D55 D(22,13,14,15) -179.814 -DE/DX = 0.0 ! ! D56 D(22,13,14,21) 0.1132 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) 0.0247 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) 179.9654 -DE/DX = 0.0 ! ! D59 D(21,14,15,16) -179.9021 -DE/DX = 0.0 ! ! D60 D(21,14,15,20) 0.0385 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) -0.0314 -DE/DX = 0.0 ! ! D62 D(14,15,16,19) 179.9564 -DE/DX = 0.0 ! ! D63 D(20,15,16,17) -179.9719 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) 0.0158 -DE/DX = 0.0 ! ! D65 D(15,16,17,12) -0.0325 -DE/DX = 0.0 ! ! D66 D(15,16,17,18) -179.9715 -DE/DX = 0.0 ! ! D67 D(19,16,17,12) 179.9798 -DE/DX = 0.0 ! ! D68 D(19,16,17,18) 0.0407 -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 0.117494D-01 0.298640D-01 0.996156D-01 x 0.502622D-02 0.127754D-01 0.426141D-01 y -0.829828D-02 -0.210921D-01 -0.703558D-01 z 0.662752D-02 0.168455D-01 0.561905D-01 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 0.181306D+03 0.268668D+02 0.298933D+02 aniso 0.203215D+03 0.301134D+02 0.335057D+02 xx 0.267546D+03 0.396462D+02 0.441124D+02 yx 0.268866D+02 0.398418D+01 0.443300D+01 yy 0.117727D+03 0.174453D+02 0.194105D+02 zx -0.832019D+02 -0.123292D+02 -0.137181D+02 zy -0.111121D+02 -0.164664D+01 -0.183213D+01 zz 0.158645D+03 0.235088D+02 0.261571D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11547754 -0.03340463 0.08690761 6 -1.20505458 1.86244453 1.55897397 6 0.31109603 3.24512883 3.22398958 6 2.88476600 2.74024630 3.41480922 6 4.01712402 0.83643985 1.94185351 6 2.46340182 -0.53635012 0.28048806 1 3.30089243 -2.01679229 -0.87369417 6 6.72533607 0.21614585 2.05512831 6 8.51604462 1.35122498 3.44952247 6 11.21168096 0.57674682 3.46826388 6 13.02097377 1.70974163 2.09634364 6 15.73047228 1.08936198 2.02027115 6 16.84159235 -0.81800072 3.50476221 6 19.41775911 -1.32240964 3.34978353 6 20.95762387 0.06414018 1.70993276 6 19.88920588 1.96326902 0.22663378 6 17.30778668 2.46572773 0.38428934 1 16.48688820 3.94875902 -0.77845773 1 21.06398694 3.05664920 -1.05514610 1 22.96866593 -0.33446543 1.59487147 1 20.23258601 -2.80422141 4.51584291 1 15.68283768 -1.91501209 4.79592242 1 12.45959605 3.26904232 0.87230393 1 11.70262641 -0.99218078 4.71426905 1 8.00842479 2.92220380 4.68623235 1 7.30315578 -1.34460168 0.84061965 1 4.02475147 3.83374814 4.72551208 1 -0.52043828 4.72409499 4.38183792 1 -3.21425322 2.26132281 1.41603201 1 -1.27175873 -1.12388604 -1.21402102 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.117494D-01 0.298640D-01 0.996156D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.117494D-01 0.298640D-01 0.996156D-01 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 0.181306D+03 0.268668D+02 0.298933D+02 aniso 0.203215D+03 0.301134D+02 0.335057D+02 xx 0.315892D+03 0.468103D+02 0.520835D+02 yx -0.129266D+02 -0.191552D+01 -0.213131D+01 yy 0.117410D+03 0.173984D+02 0.193583D+02 zx 0.138942D+01 0.205891D+00 0.229084D+00 zy -0.826848D-01 -0.122526D-01 -0.136329D-01 zz 0.110617D+03 0.163917D+02 0.182382D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\C16H14\BESSELMAN\22-Apr-202 4\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2 TS\\0,1\C,-0.0376993 023,-0.0563247982,0.0395978398\C,-0.0197825699,-0.0345959611,1.4342151 565\C,1.2069142779,-0.0035685364,2.1047648174\C,2.4010795947,0.0062340 157,1.3904139925\C,2.4021380588,-0.013657178,-0.0171272909\C,1.1597231 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BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 27 minutes 49.3 seconds. Elapsed time: 0 days 0 hours 28 minutes 2.6 seconds. File lengths (MBytes): RWF= 248 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 10:53:52 2024.