Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/133846/Gau-95016.inp" -scrdir="/scratch/webmo-1704971/133846/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 95017. 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 FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2 -------------------------------------------- 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 30. 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 -150. 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) 30.0 estimate D2E/DX2 ! ! D34 D(8,9,10,24) -150.0 estimate D2E/DX2 ! ! D35 D(25,9,10,11) -150.0 estimate D2E/DX2 ! ! D36 D(25,9,10,24) 30.0 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. 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 6.129133 0.562931 -2.450992 12 6 0 7.247194 0.613770 -3.391649 13 6 0 8.513688 0.054184 -3.125312 14 6 0 9.541370 0.133003 -4.059180 15 6 0 9.337733 0.771901 -5.286592 16 6 0 8.090994 1.331937 -5.568581 17 6 0 7.061859 1.252841 -4.633036 18 1 0 6.092741 1.691662 -4.859768 19 1 0 7.918873 1.831371 -6.518450 20 1 0 10.143332 0.831191 -6.013262 21 1 0 10.508803 -0.306387 -3.829966 22 1 0 8.695661 -0.446948 -2.179103 23 1 0 5.213489 1.040715 -2.801551 24 1 0 6.998003 -0.488813 -0.827054 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 6.624993 7.258025 6.706448 5.363676 4.448538 12 C 8.025075 8.707219 8.165740 6.816800 5.898345 13 C 9.069366 9.639703 8.962982 7.579489 6.816800 14 C 10.369782 10.991330 10.343966 8.962982 8.165740 15 C 10.758120 11.508254 10.991330 9.639703 8.707219 16 C 9.911980 10.758120 10.369782 9.069366 8.025075 17 C 8.538412 9.369264 8.989021 7.701007 6.643388 18 H 7.974996 8.894494 8.648970 7.437961 6.289139 19 H 10.418861 11.344321 11.054964 9.799073 8.689020 20 H 11.821056 12.588420 12.077737 10.725374 9.789945 21 H 11.189166 11.740300 11.015914 9.627031 8.923572 22 H 8.975677 9.412349 8.617491 7.228924 6.628568 23 H 6.009346 6.773409 6.394490 5.137721 4.057856 24 H 7.063639 7.358728 6.488570 5.105845 4.651133 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 5.256676 5.008018 3.004145 2.466587 1.354145 12 C 6.643388 6.289139 4.448538 3.853849 2.528818 13 C 7.701007 7.437961 5.363676 4.512054 3.070441 14 C 8.989021 8.648970 6.706448 5.898638 4.458355 15 C 9.369264 8.894494 7.258025 6.643219 5.251185 16 C 8.538412 7.974996 6.624993 6.227427 4.962314 17 C 7.165855 6.638128 5.256676 4.929227 3.759416 18 H 6.638128 6.022599 5.008018 4.941994 4.014065 19 H 9.071796 8.421671 7.342610 7.078653 5.891960 20 H 10.431978 9.929088 8.341268 7.722442 6.321658 21 H 9.821196 9.537912 7.477059 6.561060 5.126909 22 H 7.648422 7.521790 5.223217 4.188879 2.796861 23 H 4.644528 4.271112 2.720956 2.667848 2.093731 24 H 5.814793 5.899631 3.359971 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 3.359971 4.651133 5.105845 6.488570 7.358728 26 H 2.720956 4.057856 5.137721 6.394490 6.773409 27 H 5.223217 6.628568 7.228924 8.617491 9.412349 28 H 7.477059 8.923572 9.627031 11.015914 11.740300 29 H 8.341268 9.789945 10.725374 12.077737 12.588420 30 H 7.342610 8.689020 9.799073 11.054964 11.344321 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 7.063639 5.814793 5.899631 7.957709 8.419896 26 H 6.009346 4.644528 4.271112 6.635650 7.838677 27 H 8.975677 7.648422 7.521790 9.782981 10.488291 28 H 11.189166 9.821196 9.537912 11.914104 12.824174 29 H 11.821056 10.431978 9.929088 12.386048 13.667676 30 H 10.418861 9.071796 8.421671 10.839603 12.386048 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 7.034390 4.599787 3.665365 2.457114 0.000000 26 H 7.252667 5.196916 2.180295 3.665365 3.069623 27 H 9.194835 6.758416 5.196916 4.599787 2.170676 28 H 11.626867 9.194835 7.252667 7.034390 4.623470 29 H 12.824174 10.488291 7.838677 8.419896 6.207436 30 H 11.914104 9.782981 6.635650 7.957709 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 0.133365 4.954195 1.432392 2 6 0 -0.248274 5.748768 0.350486 3 6 0 -0.512962 5.146482 -0.883771 4 6 0 -0.398154 3.768771 -1.036037 5 6 0 -0.013914 2.949140 0.045001 6 6 0 0.248274 3.574315 1.279591 7 1 0 0.546222 2.961345 2.127327 8 6 0 0.123895 1.496954 -0.053213 9 6 0 -0.081066 0.716541 -1.140713 10 6 0 0.081066 -0.716541 -1.140713 11 6 0 -0.123895 -1.496954 -0.053213 12 6 0 0.013914 -2.949140 0.045001 13 6 0 0.398154 -3.768771 -1.036037 14 6 0 0.512962 -5.146482 -0.883771 15 6 0 0.248274 -5.748768 0.350486 16 6 0 -0.133365 -4.954195 1.432392 17 6 0 -0.248274 -3.574315 1.279591 18 1 0 -0.546222 -2.961345 2.127327 19 1 0 -0.342087 -5.408995 2.397225 20 1 0 0.339195 -6.825415 0.465024 21 1 0 0.810885 -5.756603 -1.732607 22 1 0 0.608884 -3.323899 -2.004150 23 1 0 -0.428756 -1.002292 0.869794 24 1 0 0.386575 -1.166152 -2.085027 25 1 0 -0.386575 1.166152 -2.085027 26 1 0 0.428756 1.002292 0.869794 27 1 0 -0.608884 3.323899 -2.004150 28 1 0 -0.810885 5.756603 -1.732607 29 1 0 -0.339195 6.825415 0.465024 30 1 0 0.342087 5.408995 2.397225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2237128 0.1568299 0.1477273 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 876.7989309318 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= 4.52D-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) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (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) 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) = -618.109795473 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19804 -10.19804 -10.19150 -10.19122 -10.19053 Alpha occ. eigenvalues -- -10.19043 -10.18978 -10.18978 -10.18934 -10.18934 Alpha occ. eigenvalues -- -10.18882 -10.18882 -10.18857 -10.18856 -10.18840 Alpha occ. eigenvalues -- -10.18840 -0.85647 -0.85418 -0.81302 -0.77653 Alpha occ. eigenvalues -- -0.74636 -0.74329 -0.74214 -0.69748 -0.64181 Alpha occ. eigenvalues -- -0.61026 -0.60356 -0.59266 -0.57438 -0.53271 Alpha occ. eigenvalues -- -0.52126 -0.50426 -0.47839 -0.46227 -0.45767 Alpha occ. eigenvalues -- -0.44201 -0.43956 -0.42032 -0.41899 -0.41528 Alpha occ. eigenvalues -- -0.41134 -0.37388 -0.37364 -0.36947 -0.36717 Alpha occ. eigenvalues -- -0.34809 -0.34125 -0.33835 -0.33431 -0.31670 Alpha occ. eigenvalues -- -0.28619 -0.24955 -0.24950 -0.24301 -0.19366 Alpha virt. eigenvalues -- -0.05845 -0.00565 0.00217 0.00333 0.04858 Alpha virt. eigenvalues -- 0.08521 0.09391 0.09666 0.10242 0.12431 Alpha virt. eigenvalues -- 0.13386 0.14538 0.15624 0.16617 0.16708 Alpha virt. eigenvalues -- 0.17237 0.17816 0.17959 0.19086 0.20677 Alpha virt. eigenvalues -- 0.21325 0.24944 0.26465 0.26950 0.28580 Alpha virt. eigenvalues -- 0.30066 0.30485 0.31315 0.33334 0.33463 Alpha virt. eigenvalues -- 0.35633 0.35770 0.41203 0.41442 0.44142 Alpha virt. eigenvalues -- 0.47221 0.51402 0.52039 0.52249 0.52490 Alpha virt. eigenvalues -- 0.54011 0.55024 0.55237 0.56439 0.56971 Alpha virt. eigenvalues -- 0.57097 0.57243 0.57448 0.58328 0.59073 Alpha virt. eigenvalues -- 0.59388 0.59887 0.59933 0.60419 0.60547 Alpha virt. eigenvalues -- 0.61568 0.61759 0.61959 0.62584 0.62647 Alpha virt. eigenvalues -- 0.63425 0.64839 0.65328 0.65541 0.67122 Alpha virt. eigenvalues -- 0.68306 0.72299 0.72471 0.73501 0.77098 Alpha virt. eigenvalues -- 0.78552 0.80418 0.82837 0.83312 0.83405 Alpha virt. eigenvalues -- 0.83907 0.84176 0.84966 0.85216 0.86255 Alpha virt. eigenvalues -- 0.89006 0.89916 0.91254 0.91484 0.92175 Alpha virt. eigenvalues -- 0.93958 0.94397 0.94516 0.95589 0.95730 Alpha virt. eigenvalues -- 0.98414 0.99066 1.02049 1.02846 1.04681 Alpha virt. eigenvalues -- 1.04961 1.06792 1.06889 1.12569 1.12695 Alpha virt. eigenvalues -- 1.14275 1.17065 1.17721 1.18525 1.20557 Alpha virt. eigenvalues -- 1.22605 1.23963 1.25781 1.25840 1.32254 Alpha virt. eigenvalues -- 1.33056 1.33991 1.37722 1.43460 1.43487 Alpha virt. eigenvalues -- 1.44153 1.44970 1.46371 1.46445 1.47172 Alpha virt. eigenvalues -- 1.47719 1.49139 1.49398 1.49444 1.51381 Alpha virt. eigenvalues -- 1.51524 1.52876 1.57713 1.60150 1.66542 Alpha virt. eigenvalues -- 1.74200 1.78951 1.80183 1.80945 1.81402 Alpha virt. eigenvalues -- 1.81780 1.86102 1.88180 1.89858 1.90091 Alpha virt. eigenvalues -- 1.91131 1.91776 1.92200 1.95813 1.97860 Alpha virt. eigenvalues -- 1.97875 2.00571 2.02349 2.05105 2.05293 Alpha virt. eigenvalues -- 2.09861 2.10692 2.13038 2.13941 2.14504 Alpha virt. eigenvalues -- 2.15651 2.16354 2.16525 2.18805 2.21383 Alpha virt. eigenvalues -- 2.23845 2.25044 2.26793 2.28531 2.31047 Alpha virt. eigenvalues -- 2.31396 2.31622 2.34580 2.36825 2.39988 Alpha virt. eigenvalues -- 2.49002 2.50914 2.51671 2.53311 2.58170 Alpha virt. eigenvalues -- 2.59179 2.59296 2.64874 2.65282 2.65715 Alpha virt. eigenvalues -- 2.67004 2.68806 2.72046 2.74127 2.75121 Alpha virt. eigenvalues -- 2.75556 2.76793 2.77526 2.85430 2.90179 Alpha virt. eigenvalues -- 2.95770 2.96937 3.10355 3.16259 3.22632 Alpha virt. eigenvalues -- 3.41749 3.43133 4.07843 4.08411 4.10046 Alpha virt. eigenvalues -- 4.10268 4.11801 4.11942 4.13909 4.19591 Alpha virt. eigenvalues -- 4.23309 4.32985 4.33062 4.35794 4.42993 Alpha virt. eigenvalues -- 4.49535 4.71453 4.72634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.874393 0.547535 -0.024763 -0.043368 -0.010614 0.506858 2 C 0.547535 4.862072 0.541970 -0.036247 -0.033845 -0.034805 3 C -0.024763 0.541970 4.871058 0.520766 -0.009606 -0.046917 4 C -0.043368 -0.036247 0.520766 5.026151 0.524790 -0.062272 5 C -0.010614 -0.033845 -0.009606 0.524790 4.597699 0.503137 6 C 0.506858 -0.034805 -0.046917 -0.062272 0.503137 5.047106 7 H -0.046516 0.004824 0.000318 0.006277 -0.044644 0.353400 8 C 0.006518 0.000433 0.007290 -0.067542 0.388372 -0.040608 9 C -0.000303 0.000023 0.000102 -0.015127 -0.016069 0.007468 10 C 0.000002 0.000000 -0.000003 0.000464 0.004356 -0.000237 11 C -0.000000 0.000000 0.000000 -0.000012 0.000450 0.000002 12 C 0.000000 0.000000 -0.000000 -0.000000 -0.000004 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 0.000040 -0.000012 24 H -0.000000 -0.000000 -0.000000 0.000002 -0.000118 0.000001 25 H 0.000007 -0.000005 0.000098 0.003485 -0.011683 0.000070 26 H 0.000327 -0.000006 -0.000155 0.006412 -0.040319 -0.010417 27 H 0.000232 0.004909 -0.048885 0.350254 -0.036893 0.006546 28 H 0.004564 -0.043028 0.357255 -0.038929 0.003200 0.000880 29 H -0.042902 0.358887 -0.042939 0.004740 0.000664 0.004675 30 H 0.357287 -0.043023 0.004613 0.000808 0.003317 -0.038731 7 8 9 10 11 12 1 C -0.046516 0.006518 -0.000303 0.000002 -0.000000 0.000000 2 C 0.004824 0.000433 0.000023 0.000000 0.000000 0.000000 3 C 0.000318 0.007290 0.000102 -0.000003 0.000000 -0.000000 4 C 0.006277 -0.067542 -0.015127 0.000464 -0.000012 -0.000000 5 C -0.044644 0.388372 -0.016069 0.004356 0.000450 -0.000004 6 C 0.353400 -0.040608 0.007468 -0.000237 0.000002 0.000000 7 H 0.607046 -0.010474 0.000239 -0.000005 -0.000005 -0.000000 8 C -0.010474 5.044707 0.584791 -0.020507 -0.016443 0.000450 9 C 0.000239 0.584791 4.964207 0.388296 -0.020507 0.004356 10 C -0.000005 -0.020507 0.388296 4.964207 0.584791 -0.016069 11 C -0.000005 -0.016443 -0.020507 0.584791 5.044707 0.388372 12 C -0.000000 0.000450 0.004356 -0.016069 0.388372 4.597699 13 C 0.000000 -0.000012 0.000464 -0.015127 -0.067542 0.524790 14 C 0.000000 0.000000 -0.000003 0.000102 0.007290 -0.009606 15 C 0.000000 0.000000 0.000000 0.000023 0.000433 -0.033845 16 C -0.000000 -0.000000 0.000002 -0.000303 0.006518 -0.010614 17 C -0.000000 0.000002 -0.000237 0.007468 -0.040608 0.503137 18 H 0.000000 -0.000005 -0.000005 0.000239 -0.010474 -0.044644 19 H 0.000000 -0.000000 -0.000000 0.000002 -0.000168 0.003317 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000664 21 H -0.000000 -0.000000 -0.000000 0.000003 -0.000186 0.003200 22 H 0.000000 0.000001 0.000015 0.005564 -0.014850 -0.036893 23 H 0.000006 0.005133 -0.010047 -0.061344 0.349982 -0.040319 24 H 0.000000 0.003852 -0.044007 0.352344 -0.044639 -0.011683 25 H 0.000006 -0.044639 0.352344 -0.044007 0.003852 -0.000118 26 H 0.007938 0.349982 -0.061344 -0.010047 0.005133 0.000040 27 H -0.000173 -0.014850 0.005564 0.000015 0.000001 0.000000 28 H 0.000018 -0.000186 0.000003 -0.000000 -0.000000 -0.000000 29 H -0.000180 0.000005 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.005678 -0.000168 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 -0.000012 0.000000 0.000000 -0.000000 0.000002 -0.000005 9 C 0.000464 -0.000003 0.000000 0.000002 -0.000237 -0.000005 10 C -0.015127 0.000102 0.000023 -0.000303 0.007468 0.000239 11 C -0.067542 0.007290 0.000433 0.006518 -0.040608 -0.010474 12 C 0.524790 -0.009606 -0.033845 -0.010614 0.503137 -0.044644 13 C 5.026151 0.520766 -0.036247 -0.043368 -0.062272 0.006277 14 C 0.520766 4.871058 0.541970 -0.024763 -0.046917 0.000318 15 C -0.036247 0.541970 4.862072 0.547535 -0.034805 0.004824 16 C -0.043368 -0.024763 0.547535 4.874393 0.506858 -0.046516 17 C -0.062272 -0.046917 -0.034805 0.506858 5.047106 0.353400 18 H 0.006277 0.000318 0.004824 -0.046516 0.353400 0.607046 19 H 0.000808 0.004613 -0.043023 0.357287 -0.038731 -0.005678 20 H 0.004740 -0.042939 0.358887 -0.042902 0.004675 -0.000180 21 H -0.038929 0.357255 -0.043028 0.004564 0.000880 0.000018 22 H 0.350254 -0.048885 0.004909 0.000232 0.006546 -0.000173 23 H 0.006412 -0.000155 -0.000006 0.000327 -0.010417 0.007938 24 H 0.003485 0.000098 -0.000005 0.000007 0.000070 0.000006 25 H 0.000002 -0.000000 -0.000000 -0.000000 0.000001 0.000000 26 H 0.000002 -0.000000 0.000000 -0.000000 -0.000012 0.000006 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 0.000002 5 C -0.000000 -0.000000 -0.000000 0.000000 0.000040 -0.000118 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000012 0.000001 7 H 0.000000 0.000000 -0.000000 0.000000 0.000006 0.000000 8 C -0.000000 0.000000 -0.000000 0.000001 0.005133 0.003852 9 C -0.000000 -0.000000 -0.000000 0.000015 -0.010047 -0.044007 10 C 0.000002 -0.000000 0.000003 0.005564 -0.061344 0.352344 11 C -0.000168 0.000005 -0.000186 -0.014850 0.349982 -0.044639 12 C 0.003317 0.000664 0.003200 -0.036893 -0.040319 -0.011683 13 C 0.000808 0.004740 -0.038929 0.350254 0.006412 0.003485 14 C 0.004613 -0.042939 0.357255 -0.048885 -0.000155 0.000098 15 C -0.043023 0.358887 -0.043028 0.004909 -0.000006 -0.000005 16 C 0.357287 -0.042902 0.004564 0.000232 0.000327 0.000007 17 C -0.038731 0.004675 0.000880 0.006546 -0.010417 0.000070 18 H -0.005678 -0.000180 0.000018 -0.000173 0.007938 0.000006 19 H 0.596942 -0.005471 -0.000189 0.000017 -0.000010 0.000000 20 H -0.005471 0.598348 -0.005430 -0.000179 -0.000000 -0.000000 21 H -0.000189 -0.005430 0.597390 -0.005618 0.000002 0.000005 22 H 0.000017 -0.000179 -0.005618 0.606604 -0.000046 0.004765 23 H -0.000010 -0.000000 0.000002 -0.000046 0.613789 0.006463 24 H 0.000000 -0.000000 0.000005 0.004765 0.006463 0.601853 25 H 0.000000 -0.000000 0.000000 0.000006 0.000087 -0.003565 26 H 0.000000 -0.000000 0.000000 0.000001 0.004108 0.000087 27 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000006 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 0.000007 0.000327 0.000232 0.004564 -0.042902 0.357287 2 C -0.000005 -0.000006 0.004909 -0.043028 0.358887 -0.043023 3 C 0.000098 -0.000155 -0.048885 0.357255 -0.042939 0.004613 4 C 0.003485 0.006412 0.350254 -0.038929 0.004740 0.000808 5 C -0.011683 -0.040319 -0.036893 0.003200 0.000664 0.003317 6 C 0.000070 -0.010417 0.006546 0.000880 0.004675 -0.038731 7 H 0.000006 0.007938 -0.000173 0.000018 -0.000180 -0.005678 8 C -0.044639 0.349982 -0.014850 -0.000186 0.000005 -0.000168 9 C 0.352344 -0.061344 0.005564 0.000003 -0.000000 0.000002 10 C -0.044007 -0.010047 0.000015 -0.000000 -0.000000 -0.000000 11 C 0.003852 0.005133 0.000001 -0.000000 0.000000 -0.000000 12 C -0.000118 0.000040 0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000002 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 0.000001 -0.000012 0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000006 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 0.000006 0.000001 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000087 0.004108 0.000001 0.000000 -0.000000 0.000000 24 H -0.003565 0.000087 0.000006 0.000000 -0.000000 0.000000 25 H 0.601853 0.006463 0.004765 0.000005 -0.000000 0.000000 26 H 0.006463 0.613789 -0.000046 0.000002 -0.000000 -0.000010 27 H 0.004765 -0.000046 0.606604 -0.005618 -0.000179 0.000017 28 H 0.000005 0.000002 -0.005618 0.597390 -0.005430 -0.000189 29 H -0.000000 -0.000000 -0.000179 -0.005430 0.598348 -0.005471 30 H 0.000000 -0.000010 0.000017 -0.000189 -0.005471 0.596942 Mulliken charges: 1 1 C -0.129256 2 C -0.129694 3 C -0.130201 4 C -0.180654 5 C 0.177770 6 C -0.196143 7 H 0.127605 8 C -0.176101 9 C -0.140226 10 C -0.140226 11 C -0.176101 12 C 0.177770 13 C -0.180654 14 C -0.130201 15 C -0.129694 16 C -0.129256 17 C -0.196143 18 H 0.127605 19 H 0.130284 20 H 0.129781 21 H 0.130064 22 H 0.127731 23 H 0.128068 24 H 0.130974 25 H 0.130974 26 H 0.128068 27 H 0.127731 28 H 0.130064 29 H 0.129781 30 H 0.130284 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001028 2 C 0.000087 3 C -0.000137 4 C -0.052923 5 C 0.177770 6 C -0.068538 8 C -0.048033 9 C -0.009253 10 C -0.009253 11 C -0.048033 12 C 0.177770 13 C -0.052923 14 C -0.000137 15 C 0.000087 16 C 0.001028 17 C -0.068538 Electronic spatial extent (au): = 6881.7322 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0420 Tot= 0.0420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.3028 YY= -81.3554 ZZ= -83.2416 XY= -1.9651 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3362 YY= 6.6112 ZZ= 4.7250 XY= -1.9651 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.8976 XYY= 0.0000 XXY= -0.0000 XXZ= -1.0302 XZZ= 0.0000 YZZ= -0.0000 YYZ= 4.5279 XYZ= 16.5165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.5495 YYYY= -7809.7492 ZZZZ= -666.5029 XXXY= 155.9274 XXXZ= -0.0000 YYYX= 35.4484 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1598.2313 XXZZ= -149.5351 YYZZ= -1436.3518 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 46.3917 N-N= 8.767989309318D+02 E-N=-3.183930379597D+03 KE= 6.120213450966D+02 Symmetry A KE= 3.072615934195D+02 Symmetry B KE= 3.047597516770D+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 -0.000144156 0.000021948 0.000163205 2 6 -0.000013962 0.000025712 -0.000132848 3 6 0.000028183 -0.000136618 0.000039879 4 6 -0.000234321 0.000080659 -0.000132325 5 6 -0.000716349 0.001287846 0.000800928 6 6 0.000388089 -0.000220398 0.000101689 7 1 -0.000000321 -0.000035823 -0.000010814 8 6 0.000346760 0.001559967 0.002541894 9 6 -0.010116109 -0.000551837 0.002910493 10 6 0.006164172 0.002327049 -0.008227939 11 6 0.001689084 -0.002474469 0.000197393 12 6 0.000572152 -0.001223073 -0.000994950 13 6 -0.000063531 0.000053137 -0.000268444 14 6 0.000066903 0.000093905 0.000088062 15 6 -0.000121660 0.000035209 -0.000049636 16 6 0.000187700 -0.000041508 -0.000104616 17 6 0.000026167 0.000034314 0.000455705 18 1 0.000001131 0.000035459 0.000011904 19 1 0.000000064 -0.000009751 -0.000015923 20 1 0.000009711 0.000005682 -0.000000673 21 1 0.000022190 -0.000001110 -0.000006316 22 1 -0.000039878 -0.000005916 0.000009301 23 1 0.002069785 0.001816749 0.000791588 24 1 0.001064331 0.003072130 0.000698668 25 1 -0.000649750 -0.003258360 -0.000140837 26 1 -0.000530192 -0.002508336 0.001279980 27 1 0.000023474 0.000013285 -0.000031373 28 1 -0.000012768 -0.000003123 0.000018993 29 1 -0.000005559 -0.000007547 0.000006260 30 1 -0.000011339 0.000014815 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.010116109 RMS 0.001780071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013772709 RMS 0.001773208 Search for a local minimum. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01268 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 RFO step: Lambda=-2.60845874D-03 EMin= 1.26844869D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10288753 RMS(Int)= 0.00137623 Iteration 2 RMS(Cart)= 0.00337944 RMS(Int)= 0.00005169 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00005169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005169 ClnCor: largest displacement from symmetrization is 3.52D-08 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 -0.00013 0.00000 -0.00027 -0.00027 2.63691 R2 2.63251 0.00016 0.00000 0.00035 0.00035 2.63285 R3 2.05391 0.00001 0.00000 0.00003 0.00003 2.05394 R4 2.64305 0.00000 0.00000 0.00002 0.00001 2.64306 R5 2.05325 0.00001 0.00000 0.00002 0.00002 2.05327 R6 2.62832 0.00002 0.00000 0.00005 0.00005 2.62837 R7 2.05410 0.00002 0.00000 0.00005 0.00005 2.05415 R8 2.66450 -0.00010 0.00000 -0.00023 -0.00023 2.66427 R9 2.05238 0.00000 0.00000 0.00001 0.00001 2.05240 R10 2.66163 -0.00025 0.00000 -0.00057 -0.00057 2.66106 R11 2.76280 0.00103 0.00000 0.00279 0.00279 2.76560 R12 2.05552 0.00001 0.00000 0.00003 0.00003 2.05555 R13 2.55896 -0.00073 0.00000 -0.00134 -0.00134 2.55762 R14 2.06108 -0.00120 0.00000 -0.00342 -0.00342 2.05766 R15 2.72541 0.01377 0.00000 0.03483 0.03483 2.76024 R16 2.05903 -0.00026 0.00000 -0.00073 -0.00073 2.05831 R17 2.55896 -0.00073 0.00000 -0.00134 -0.00134 2.55762 R18 2.05903 -0.00026 0.00000 -0.00073 -0.00073 2.05831 R19 2.76280 0.00103 0.00000 0.00279 0.00279 2.76560 R20 2.06108 -0.00120 0.00000 -0.00342 -0.00342 2.05766 R21 2.66450 -0.00010 0.00000 -0.00023 -0.00023 2.66427 R22 2.66163 -0.00025 0.00000 -0.00057 -0.00057 2.66106 R23 2.62832 0.00002 0.00000 0.00005 0.00005 2.62837 R24 2.05238 0.00000 0.00000 0.00001 0.00001 2.05240 R25 2.64305 0.00000 0.00000 0.00002 0.00001 2.64306 R26 2.05410 0.00002 0.00000 0.00005 0.00005 2.05415 R27 2.63718 -0.00013 0.00000 -0.00027 -0.00027 2.63691 R28 2.05325 0.00001 0.00000 0.00002 0.00002 2.05327 R29 2.63251 0.00016 0.00000 0.00035 0.00035 2.63285 R30 2.05391 0.00001 0.00000 0.00003 0.00003 2.05394 R31 2.05552 0.00001 0.00000 0.00003 0.00003 2.05555 A1 2.09613 -0.00002 0.00000 -0.00006 -0.00006 2.09607 A2 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A3 2.08980 0.00002 0.00000 0.00007 0.00007 2.08987 A4 2.08371 -0.00004 0.00000 -0.00013 -0.00013 2.08358 A5 2.10058 0.00002 0.00000 0.00008 0.00008 2.10066 A6 2.09890 0.00002 0.00000 0.00005 0.00005 2.09894 A7 2.10313 -0.00003 0.00000 -0.00013 -0.00013 2.10300 A8 2.09358 0.00000 0.00000 -0.00002 -0.00002 2.09356 A9 2.08648 0.00003 0.00000 0.00015 0.00015 2.08663 A10 2.11107 0.00009 0.00000 0.00038 0.00038 2.11145 A11 2.07981 -0.00001 0.00000 0.00006 0.00006 2.07987 A12 2.09231 -0.00009 0.00000 -0.00044 -0.00044 2.09187 A13 2.05415 -0.00008 0.00000 -0.00039 -0.00039 2.05376 A14 2.15505 0.00027 0.00000 0.00111 0.00111 2.15616 A15 2.07398 -0.00019 0.00000 -0.00073 -0.00073 2.07325 A16 2.11818 0.00008 0.00000 0.00032 0.00032 2.11851 A17 2.08898 -0.00004 0.00000 -0.00016 -0.00016 2.08882 A18 2.07602 -0.00004 0.00000 -0.00016 -0.00016 2.07586 A19 2.22954 -0.00075 0.00000 -0.00339 -0.00353 2.22601 A20 2.00423 -0.00034 0.00000 -0.00274 -0.00287 2.00135 A21 2.04942 0.00110 0.00000 0.00612 0.00599 2.05541 A22 2.15994 0.00879 0.00000 0.03946 0.03928 2.19921 A23 2.09513 -0.00502 0.00000 -0.02362 -0.02380 2.07133 A24 2.02812 -0.00376 0.00000 -0.01585 -0.01604 2.01208 A25 2.15994 0.00879 0.00000 0.03946 0.03928 2.19921 A26 2.02812 -0.00376 0.00000 -0.01585 -0.01604 2.01208 A27 2.09513 -0.00502 0.00000 -0.02362 -0.02380 2.07133 A28 2.22954 -0.00075 0.00000 -0.00339 -0.00353 2.22601 A29 2.04942 0.00110 0.00000 0.00612 0.00599 2.05541 A30 2.00423 -0.00034 0.00000 -0.00274 -0.00287 2.00135 A31 2.15505 0.00027 0.00000 0.00111 0.00111 2.15616 A32 2.07398 -0.00019 0.00000 -0.00073 -0.00073 2.07325 A33 2.05415 -0.00008 0.00000 -0.00039 -0.00039 2.05376 A34 2.11107 0.00009 0.00000 0.00038 0.00038 2.11145 A35 2.09231 -0.00009 0.00000 -0.00044 -0.00044 2.09187 A36 2.07981 -0.00001 0.00000 0.00006 0.00006 2.07987 A37 2.10313 -0.00003 0.00000 -0.00013 -0.00013 2.10300 A38 2.08648 0.00003 0.00000 0.00015 0.00015 2.08663 A39 2.09358 0.00000 0.00000 -0.00002 -0.00002 2.09356 A40 2.08371 -0.00004 0.00000 -0.00013 -0.00013 2.08358 A41 2.09890 0.00002 0.00000 0.00005 0.00005 2.09894 A42 2.10058 0.00002 0.00000 0.00008 0.00008 2.10066 A43 2.09613 -0.00002 0.00000 -0.00006 -0.00006 2.09607 A44 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A45 2.08980 0.00002 0.00000 0.00007 0.00007 2.08987 A46 2.11818 0.00008 0.00000 0.00032 0.00032 2.11851 A47 2.07602 -0.00004 0.00000 -0.00016 -0.00016 2.07586 A48 2.08898 -0.00004 0.00000 -0.00016 -0.00016 2.08882 D1 0.00000 0.00001 0.00000 0.00014 0.00014 0.00014 D2 3.14159 0.00002 0.00000 0.00106 0.00106 -3.14053 D3 3.14159 -0.00002 0.00000 -0.00097 -0.00097 3.14062 D4 -0.00000 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 D5 0.00000 -0.00005 0.00000 -0.00207 -0.00207 -0.00207 D6 3.14159 -0.00005 0.00000 -0.00223 -0.00223 3.13936 D7 3.14159 -0.00002 0.00000 -0.00097 -0.00097 3.14063 D8 0.00000 -0.00003 0.00000 -0.00113 -0.00113 -0.00113 D9 -0.00000 0.00004 0.00000 0.00159 0.00159 0.00159 D10 3.14159 0.00001 0.00000 0.00073 0.00073 -3.14086 D11 -3.14159 0.00002 0.00000 0.00067 0.00067 -3.14093 D12 -0.00000 -0.00001 0.00000 -0.00019 -0.00019 -0.00019 D13 0.00000 -0.00004 0.00000 -0.00142 -0.00142 -0.00142 D14 -3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14158 D15 -3.14159 -0.00002 0.00000 -0.00057 -0.00057 3.14103 D16 0.00000 0.00002 0.00000 0.00086 0.00086 0.00086 D17 -0.00000 -0.00000 0.00000 -0.00046 -0.00046 -0.00046 D18 3.14159 0.00011 0.00000 0.00538 0.00538 -3.13621 D19 3.14159 -0.00004 0.00000 -0.00191 -0.00191 3.13969 D20 -0.00000 0.00008 0.00000 0.00394 0.00394 0.00394 D21 0.00000 0.00004 0.00000 0.00221 0.00221 0.00221 D22 3.14159 0.00005 0.00000 0.00237 0.00237 -3.13922 D23 3.14159 -0.00007 0.00000 -0.00336 -0.00335 3.13824 D24 -0.00000 -0.00006 0.00000 -0.00319 -0.00319 -0.00319 D25 0.00000 0.00042 0.00000 0.02071 0.02067 0.02067 D26 3.14159 -0.00030 0.00000 -0.01117 -0.01114 3.13046 D27 3.14159 0.00054 0.00000 0.02662 0.02658 -3.11501 D28 -0.00000 -0.00018 0.00000 -0.00526 -0.00523 -0.00523 D29 3.14159 0.00087 0.00000 0.02181 0.02183 -3.11977 D30 -0.00000 0.00178 0.00000 0.05991 0.05982 0.05982 D31 0.00000 0.00160 0.00000 0.05441 0.05449 0.05449 D32 3.14159 0.00251 0.00000 0.09251 0.09249 -3.04910 D33 0.52360 0.00053 0.00000 0.01747 0.01758 0.54118 D34 -2.61799 -0.00035 0.00000 -0.01929 -0.01929 -2.63728 D35 -2.61799 -0.00035 0.00000 -0.01929 -0.01929 -2.63728 D36 0.52360 -0.00123 0.00000 -0.05605 -0.05616 0.46744 D37 3.14159 0.00087 0.00000 0.02181 0.02183 -3.11977 D38 0.00000 0.00160 0.00000 0.05441 0.05449 0.05449 D39 -0.00000 0.00178 0.00000 0.05991 0.05982 0.05982 D40 3.14159 0.00251 0.00000 0.09251 0.09249 -3.04910 D41 -0.00000 0.00042 0.00000 0.02071 0.02067 0.02067 D42 3.14159 0.00054 0.00000 0.02662 0.02658 -3.11501 D43 3.14159 -0.00030 0.00000 -0.01117 -0.01114 3.13046 D44 -0.00000 -0.00018 0.00000 -0.00526 -0.00523 -0.00523 D45 -3.14159 0.00011 0.00000 0.00538 0.00538 -3.13621 D46 -0.00000 0.00008 0.00000 0.00394 0.00394 0.00394 D47 0.00000 -0.00000 0.00000 -0.00046 -0.00046 -0.00046 D48 3.14159 -0.00004 0.00000 -0.00191 -0.00191 3.13969 D49 3.14159 -0.00007 0.00000 -0.00336 -0.00335 3.13824 D50 0.00000 -0.00006 0.00000 -0.00319 -0.00319 -0.00319 D51 -0.00000 0.00004 0.00000 0.00221 0.00221 0.00221 D52 3.14159 0.00005 0.00000 0.00237 0.00237 -3.13922 D53 -0.00000 -0.00004 0.00000 -0.00142 -0.00142 -0.00142 D54 -3.14159 -0.00002 0.00000 -0.00057 -0.00057 3.14103 D55 -3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14158 D56 0.00000 0.00002 0.00000 0.00086 0.00086 0.00086 D57 0.00000 0.00004 0.00000 0.00159 0.00159 0.00159 D58 3.14159 0.00002 0.00000 0.00067 0.00067 -3.14093 D59 3.14159 0.00001 0.00000 0.00073 0.00073 -3.14086 D60 -0.00000 -0.00001 0.00000 -0.00019 -0.00019 -0.00019 D61 -0.00000 0.00001 0.00000 0.00014 0.00014 0.00014 D62 3.14159 -0.00002 0.00000 -0.00097 -0.00097 3.14062 D63 3.14159 0.00002 0.00000 0.00106 0.00106 -3.14053 D64 -0.00000 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 D65 0.00000 -0.00005 0.00000 -0.00207 -0.00207 -0.00207 D66 3.14159 -0.00005 0.00000 -0.00223 -0.00223 3.13936 D67 3.14159 -0.00002 0.00000 -0.00097 -0.00097 3.14063 D68 0.00000 -0.00003 0.00000 -0.00113 -0.00113 -0.00113 Item Value Threshold Converged? Maximum Force 0.013773 0.000450 NO RMS Force 0.001773 0.000300 NO Maximum Displacement 0.341167 0.001800 NO RMS Displacement 0.101819 0.001200 NO Predicted change in Energy=-1.363187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055735 -0.075102 0.097816 2 6 0 -0.004951 -0.025535 1.491401 3 6 0 1.237481 0.031860 2.131157 4 6 0 2.413728 0.041561 1.388949 5 6 0 2.383322 -0.007696 -0.019733 6 6 0 1.122976 -0.067422 -0.644959 7 1 0 1.075574 -0.108381 -1.730901 8 6 0 3.585072 -0.006999 -0.854961 9 6 0 4.874579 0.016541 -0.444589 10 6 0 6.050822 0.042179 -1.310216 11 6 0 6.124552 0.611847 -2.535708 12 6 0 7.274769 0.635692 -3.440273 13 6 0 8.508345 0.018654 -3.148231 14 6 0 9.569577 0.080020 -4.045196 15 6 0 9.432658 0.757020 -5.261396 16 6 0 8.219509 1.374346 -5.568469 17 6 0 7.157546 1.314223 -4.668606 18 1 0 6.215535 1.799627 -4.913948 19 1 0 8.099411 1.904660 -6.509578 20 1 0 10.263963 0.802071 -5.959594 21 1 0 10.510702 -0.403596 -3.796218 22 1 0 8.638334 -0.512778 -2.210011 23 1 0 5.247733 1.143953 -2.901334 24 1 0 6.945588 -0.417914 -0.892982 25 1 0 5.083872 -0.019310 0.623721 26 1 0 3.394374 -0.059576 -1.925708 27 1 0 3.366731 0.086512 1.907926 28 1 0 1.287895 0.070075 3.216325 29 1 0 -0.921494 -0.032298 2.074909 30 1 0 -1.014310 -0.120875 -0.412461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395391 0.000000 3 C 2.412121 1.398649 0.000000 4 C 2.789065 2.421777 1.390872 0.000000 5 C 2.442818 2.826250 2.437385 1.409871 0.000000 6 C 1.393246 2.416197 2.780250 2.411368 1.408171 7 H 2.150622 3.399651 3.867994 3.398029 2.156024 8 C 3.764026 4.288824 3.798630 2.531706 1.463491 9 C 4.960907 5.249727 4.456813 3.068921 2.527340 10 C 6.267882 6.672782 5.917044 4.529232 3.888237 11 C 6.753021 7.361702 6.782291 5.431240 4.550907 12 C 8.170654 8.817763 8.237372 6.877797 6.003357 13 C 9.159098 9.695583 8.985409 7.598084 6.877797 14 C 10.480231 11.060588 10.371763 8.985409 8.237372 15 C 10.929006 11.631040 11.060588 9.695583 8.817763 16 C 10.133477 10.929006 10.480231 9.159098 8.170654 17 C 8.756736 9.541593 9.106504 7.798555 6.793578 18 H 8.243859 9.113405 8.805653 7.567764 6.473454 19 H 10.680989 11.550844 11.191773 9.908827 8.857136 20 H 11.998242 12.714277 12.146228 10.779873 9.901625 21 H 11.265922 11.776281 11.014356 9.625233 8.970667 22 H 9.005802 9.415107 8.597384 7.211486 6.646623 23 H 6.213515 6.946546 6.530302 5.258648 4.223123 24 H 7.079387 7.358616 6.475353 5.094711 4.663165 25 H 5.166745 5.162269 4.131550 2.778300 2.776173 26 H 3.999768 4.820083 4.595509 3.458157 2.158161 27 H 3.875034 3.399159 2.141617 1.086082 2.166065 28 H 3.398752 2.157766 1.087010 2.146536 3.417320 29 H 2.158765 1.086545 2.160660 3.405833 3.912792 30 H 1.086896 2.156985 3.400570 3.875939 3.422126 6 7 8 9 10 6 C 0.000000 7 H 1.087748 0.000000 8 C 2.471774 2.659911 0.000000 9 C 3.757888 4.012810 1.353436 0.000000 10 C 4.973755 4.995271 2.507907 1.460655 0.000000 11 C 5.390000 5.163198 3.107546 2.507907 1.353436 12 C 6.793578 6.473454 4.550907 3.888237 2.527340 13 C 7.798555 7.567764 5.431240 4.529232 3.068921 14 C 9.106504 8.805653 6.782291 5.917044 4.456813 15 C 9.541593 9.113405 7.361702 6.672782 5.249727 16 C 8.756736 8.243859 6.753021 6.267882 4.960907 17 C 7.383408 6.902485 5.390000 4.973755 3.757888 18 H 6.902485 6.339675 5.163198 4.995271 4.012810 19 H 9.324887 8.730543 7.483876 7.123807 5.890579 20 H 10.609383 10.155651 8.445085 7.750987 6.320183 21 H 9.908221 9.663039 7.534762 6.570831 5.125374 22 H 7.689495 7.588704 5.256181 4.190793 2.795144 23 H 4.855129 4.510561 2.876939 2.728717 2.095356 24 H 5.838421 5.937590 3.385759 2.163073 1.089209 25 H 4.159394 4.649584 2.105482 1.089209 2.163073 26 H 2.607610 2.327480 1.088867 2.095356 2.728717 27 H 3.402257 4.304468 2.773078 2.795144 4.190793 28 H 3.867249 4.954995 4.675289 5.125374 6.570831 29 H 3.402760 4.298635 5.375305 6.320183 7.750987 30 H 2.150559 2.471044 4.622021 5.890579 7.123807 11 12 13 14 15 11 C 0.000000 12 C 1.463491 0.000000 13 C 2.531706 1.409871 0.000000 14 C 3.798630 2.437385 1.390872 0.000000 15 C 4.288824 2.826250 2.421777 1.398649 0.000000 16 C 3.764026 2.442818 2.789065 2.412121 1.395391 17 C 2.471774 1.408171 2.411368 2.780250 2.416197 18 H 2.659911 2.156024 3.398029 3.867994 3.399651 19 H 4.622021 3.422126 3.875939 3.400570 2.156985 20 H 5.375305 3.912792 3.405833 2.160660 1.086545 21 H 4.675289 3.417320 2.146536 1.087010 2.157766 22 H 2.773078 2.166065 1.086082 2.141617 3.399159 23 H 1.088867 2.158161 3.458157 4.595509 4.820083 24 H 2.105482 2.776173 2.778300 4.131550 5.162269 25 H 3.385759 4.663165 5.094711 6.475353 7.358616 26 H 2.876939 4.223123 5.258648 6.530302 6.946546 27 H 5.256181 6.646623 7.211486 8.597384 9.415107 28 H 7.534762 8.970667 9.625233 11.014356 11.776281 29 H 8.445085 9.901625 10.779873 12.146228 12.714277 30 H 7.483876 8.857136 9.908827 11.191773 11.550844 16 17 18 19 20 16 C 0.000000 17 C 1.393246 0.000000 18 H 2.150622 1.087748 0.000000 19 H 1.086896 2.150559 2.471044 0.000000 20 H 2.158765 3.402760 4.298635 2.490676 0.000000 21 H 3.398752 3.867249 4.954995 4.301708 2.488918 22 H 3.875034 3.402257 4.304468 4.961927 4.293119 23 H 3.999768 2.607610 2.327480 4.661563 5.884930 24 H 5.166745 4.159394 4.649584 6.186421 6.178231 25 H 7.079387 5.838421 5.937590 7.979918 8.417128 26 H 6.213515 4.855129 4.510561 6.856199 8.012860 27 H 9.005802 7.689495 7.588704 9.826409 10.487217 28 H 11.265922 9.908221 9.663039 12.014809 12.857025 29 H 11.998242 10.609383 10.155651 12.602458 13.797241 30 H 10.680989 9.324887 8.730543 11.150675 12.602458 21 22 23 24 25 21 H 0.000000 22 H 2.456366 0.000000 23 H 5.558288 3.836517 0.000000 24 H 4.597719 2.146848 3.058695 0.000000 25 H 7.009566 4.572500 3.715649 2.434186 0.000000 26 H 7.366090 5.271180 2.415630 3.715649 3.058695 27 H 9.154987 6.716127 5.271180 4.572500 2.146848 28 H 11.595701 9.154987 7.366090 7.009566 4.597719 29 H 12.857025 10.487217 8.012860 8.417128 6.178231 30 H 12.014809 9.826409 6.856199 7.979918 6.186421 26 27 28 29 30 26 H 0.000000 27 H 3.836517 0.000000 28 H 5.558288 2.456366 0.000000 29 H 5.884930 4.293119 2.488918 0.000000 30 H 4.661563 4.961927 4.301708 2.490676 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 -0.286932 5.058607 1.365613 2 6 0 -0.786039 5.762154 0.268786 3 6 0 -1.032723 5.082013 -0.928199 4 6 0 -0.786039 3.716835 -1.028008 5 6 0 -0.282065 2.988396 0.068861 6 6 0 -0.038121 3.691507 1.264300 7 1 0 0.352915 3.150130 2.122902 8 6 0 0.003680 1.553769 0.024142 9 6 0 -0.135860 0.717580 -1.030896 10 6 0 0.135860 -0.717580 -1.030896 11 6 0 -0.003680 -1.553769 0.024142 12 6 0 0.282065 -2.988396 0.068861 13 6 0 0.786039 -3.716835 -1.028008 14 6 0 1.032723 -5.082013 -0.928199 15 6 0 0.786039 -5.762154 0.268786 16 6 0 0.286932 -5.058607 1.365613 17 6 0 0.038121 -3.691507 1.264300 18 1 0 -0.352915 -3.150130 2.122902 19 1 0 0.089775 -5.574614 2.301673 20 1 0 0.980692 -6.828558 0.342755 21 1 0 1.420875 -5.621048 -1.788646 22 1 0 0.985315 -3.210256 -1.967817 23 1 0 -0.398978 -1.140014 0.950521 24 1 0 0.446513 -1.132228 -1.988986 25 1 0 -0.446513 1.132228 -1.988986 26 1 0 0.398978 1.140014 0.950521 27 1 0 -0.985315 3.210256 -1.967817 28 1 0 -1.420875 5.621048 -1.788646 29 1 0 -0.980692 6.828558 0.342755 30 1 0 -0.089775 5.574614 2.301673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3032888 0.1527306 0.1447790 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 873.3946784248 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= 4.52D-04 NBF= 134 134 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 134 134 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133846/Gau-95017.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998940 0.000000 -0.000000 -0.046035 Ang= -5.28 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) 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) = -618.110795564 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070435 0.000005047 0.000079859 2 6 0.000041857 -0.000041985 -0.000069820 3 6 -0.000016575 -0.000061812 0.000032953 4 6 0.000006816 0.000135823 -0.000163691 5 6 -0.000383000 -0.000390733 0.000900847 6 6 0.000287683 0.000018842 -0.000122048 7 1 -0.000019175 0.000034236 0.000001479 8 6 0.002391980 0.000250839 -0.000765485 9 6 0.000122228 -0.000655095 -0.001580807 10 6 -0.001257948 0.001165261 0.000052663 11 6 -0.001562481 -0.000623450 0.001881600 12 6 0.001050037 0.000091099 -0.000003330 13 6 -0.000189037 -0.000053969 -0.000081494 14 6 0.000053444 0.000045250 0.000016657 15 6 -0.000063919 0.000051896 0.000040135 16 6 0.000093508 -0.000015412 -0.000048814 17 6 -0.000211328 -0.000053141 0.000224786 18 1 -0.000002446 -0.000024524 -0.000030570 19 1 -0.000016861 -0.000005519 0.000012508 20 1 -0.000011162 -0.000039531 -0.000016807 21 1 -0.000012353 0.000006951 0.000007005 22 1 -0.000012380 -0.000227695 -0.000164472 23 1 -0.001002883 -0.000430716 -0.000450160 24 1 -0.000014868 0.000043140 0.000885826 25 1 0.000783507 -0.000388413 0.000148400 26 1 0.000063308 0.000852774 -0.000814066 27 1 -0.000074865 0.000266886 0.000047081 28 1 0.000008336 -0.000005147 -0.000012410 29 1 0.000000526 0.000044309 0.000002496 30 1 0.000018486 0.000004788 -0.000010321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391980 RMS 0.000534511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003924563 RMS 0.000561156 Search for a local minimum. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.00D-03 DEPred=-1.36D-03 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.3104D-01 Trust test= 7.34D-01 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01245 0.01268 0.01444 0.01754 0.01757 Eigenvalues --- 0.01991 0.01993 0.02003 0.02032 0.02066 Eigenvalues --- 0.02067 0.02086 0.02086 0.02125 0.02126 Eigenvalues --- 0.02132 0.02133 0.02133 0.02147 0.02147 Eigenvalues --- 0.02164 0.02164 0.02168 0.02168 0.02198 Eigenvalues --- 0.02695 0.02922 0.15974 0.15995 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16107 0.21950 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22002 0.23456 0.23464 Eigenvalues --- 0.23970 0.25000 0.25135 0.34735 0.34808 Eigenvalues --- 0.34860 0.34883 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35270 0.36616 0.36714 0.41090 Eigenvalues --- 0.41105 0.41637 0.41638 0.42215 0.44847 Eigenvalues --- 0.44847 0.45287 0.45289 0.46347 0.46348 Eigenvalues --- 0.47004 0.47005 0.54149 0.54521 RFO step: Lambda=-2.30012794D-04 EMin= 1.24529107D-02 Quartic linear search produced a step of -0.17540. Iteration 1 RMS(Cart)= 0.02611392 RMS(Int)= 0.00019859 Iteration 2 RMS(Cart)= 0.00046844 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000477 ClnCor: largest displacement from symmetrization is 4.45D-09 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63691 -0.00006 0.00005 -0.00017 -0.00012 2.63679 R2 2.63285 0.00003 -0.00006 0.00014 0.00008 2.63294 R3 2.05394 -0.00001 -0.00000 -0.00002 -0.00003 2.05391 R4 2.64306 -0.00001 -0.00000 -0.00001 -0.00002 2.64305 R5 2.05327 0.00000 -0.00000 0.00001 0.00000 2.05328 R6 2.62837 -0.00000 -0.00001 0.00001 -0.00000 2.62837 R7 2.05415 -0.00001 -0.00001 -0.00001 -0.00002 2.05413 R8 2.66427 -0.00009 0.00004 -0.00024 -0.00020 2.66407 R9 2.05240 -0.00003 -0.00000 -0.00007 -0.00007 2.05232 R10 2.66106 -0.00017 0.00010 -0.00047 -0.00037 2.66069 R11 2.76560 0.00056 -0.00049 0.00198 0.00149 2.76709 R12 2.05555 -0.00000 -0.00001 0.00000 -0.00000 2.05554 R13 2.55762 -0.00190 0.00024 -0.00324 -0.00300 2.55462 R14 2.05766 0.00075 0.00060 0.00088 0.00148 2.05914 R15 2.76024 -0.00392 -0.00611 0.00088 -0.00523 2.75501 R16 2.05831 0.00031 0.00013 0.00054 0.00067 2.05897 R17 2.55762 -0.00190 0.00024 -0.00324 -0.00300 2.55462 R18 2.05831 0.00031 0.00013 0.00054 0.00067 2.05897 R19 2.76560 0.00056 -0.00049 0.00198 0.00149 2.76709 R20 2.05766 0.00075 0.00060 0.00088 0.00148 2.05914 R21 2.66427 -0.00009 0.00004 -0.00024 -0.00020 2.66407 R22 2.66106 -0.00017 0.00010 -0.00047 -0.00037 2.66069 R23 2.62837 -0.00000 -0.00001 0.00001 -0.00000 2.62837 R24 2.05240 -0.00003 -0.00000 -0.00007 -0.00007 2.05232 R25 2.64306 -0.00001 -0.00000 -0.00001 -0.00002 2.64305 R26 2.05415 -0.00001 -0.00001 -0.00001 -0.00002 2.05413 R27 2.63691 -0.00006 0.00005 -0.00017 -0.00012 2.63679 R28 2.05327 0.00000 -0.00000 0.00001 0.00000 2.05328 R29 2.63285 0.00003 -0.00006 0.00014 0.00008 2.63294 R30 2.05394 -0.00001 -0.00000 -0.00002 -0.00003 2.05391 R31 2.05555 -0.00000 -0.00001 0.00000 -0.00000 2.05554 A1 2.09607 -0.00002 0.00001 -0.00009 -0.00008 2.09599 A2 2.09725 0.00003 0.00000 0.00013 0.00013 2.09738 A3 2.08987 -0.00001 -0.00001 -0.00004 -0.00005 2.08982 A4 2.08358 0.00001 0.00002 0.00004 0.00006 2.08364 A5 2.10066 -0.00000 -0.00001 0.00001 -0.00000 2.10065 A6 2.09894 -0.00001 -0.00001 -0.00004 -0.00005 2.09889 A7 2.10300 -0.00001 0.00002 -0.00006 -0.00003 2.10297 A8 2.09356 0.00001 0.00000 0.00005 0.00005 2.09361 A9 2.08663 -0.00000 -0.00003 0.00000 -0.00002 2.08660 A10 2.11145 -0.00004 -0.00007 -0.00005 -0.00012 2.11133 A11 2.07987 -0.00006 -0.00001 -0.00034 -0.00035 2.07951 A12 2.09187 0.00010 0.00008 0.00039 0.00047 2.09234 A13 2.05376 0.00008 0.00007 0.00015 0.00021 2.05398 A14 2.15616 0.00034 -0.00019 0.00143 0.00123 2.15739 A15 2.07325 -0.00042 0.00013 -0.00156 -0.00143 2.07181 A16 2.11851 -0.00002 -0.00006 0.00002 -0.00004 2.11846 A17 2.08882 -0.00001 0.00003 -0.00010 -0.00008 2.08875 A18 2.07586 0.00003 0.00003 0.00009 0.00012 2.07598 A19 2.22601 -0.00018 0.00062 -0.00152 -0.00089 2.22512 A20 2.00135 0.00031 0.00050 0.00082 0.00133 2.00268 A21 2.05541 -0.00013 -0.00105 0.00088 -0.00017 2.05523 A22 2.19921 -0.00210 -0.00689 0.00241 -0.00446 2.19475 A23 2.07133 0.00183 0.00418 0.00181 0.00601 2.07734 A24 2.01208 0.00028 0.00281 -0.00415 -0.00131 2.01077 A25 2.19921 -0.00210 -0.00689 0.00241 -0.00446 2.19475 A26 2.01208 0.00028 0.00281 -0.00415 -0.00131 2.01077 A27 2.07133 0.00183 0.00418 0.00181 0.00601 2.07734 A28 2.22601 -0.00018 0.00062 -0.00152 -0.00089 2.22512 A29 2.05541 -0.00013 -0.00105 0.00088 -0.00017 2.05523 A30 2.00135 0.00031 0.00050 0.00082 0.00133 2.00268 A31 2.15616 0.00034 -0.00019 0.00143 0.00123 2.15739 A32 2.07325 -0.00042 0.00013 -0.00156 -0.00143 2.07181 A33 2.05376 0.00008 0.00007 0.00015 0.00021 2.05398 A34 2.11145 -0.00004 -0.00007 -0.00005 -0.00012 2.11133 A35 2.09187 0.00010 0.00008 0.00039 0.00047 2.09234 A36 2.07987 -0.00006 -0.00001 -0.00034 -0.00035 2.07951 A37 2.10300 -0.00001 0.00002 -0.00006 -0.00003 2.10297 A38 2.08663 -0.00000 -0.00003 0.00000 -0.00002 2.08660 A39 2.09356 0.00001 0.00000 0.00005 0.00005 2.09361 A40 2.08358 0.00001 0.00002 0.00004 0.00006 2.08364 A41 2.09894 -0.00001 -0.00001 -0.00004 -0.00005 2.09889 A42 2.10066 -0.00000 -0.00001 0.00001 -0.00000 2.10065 A43 2.09607 -0.00002 0.00001 -0.00009 -0.00008 2.09599 A44 2.09725 0.00003 0.00000 0.00013 0.00013 2.09738 A45 2.08987 -0.00001 -0.00001 -0.00004 -0.00005 2.08982 A46 2.11851 -0.00002 -0.00006 0.00002 -0.00004 2.11846 A47 2.07586 0.00003 0.00003 0.00009 0.00012 2.07598 A48 2.08882 -0.00001 0.00003 -0.00010 -0.00008 2.08875 D1 0.00014 0.00003 -0.00002 0.00133 0.00131 0.00144 D2 -3.14053 -0.00003 -0.00019 -0.00093 -0.00112 3.14153 D3 3.14062 0.00004 0.00017 0.00160 0.00177 -3.14079 D4 -0.00005 -0.00002 0.00001 -0.00067 -0.00066 -0.00070 D5 -0.00207 0.00002 0.00036 0.00065 0.00101 -0.00106 D6 3.13936 0.00002 0.00039 0.00024 0.00064 3.13999 D7 3.14063 0.00001 0.00017 0.00038 0.00055 3.14118 D8 -0.00113 0.00001 0.00020 -0.00002 0.00017 -0.00096 D9 0.00159 -0.00002 -0.00028 -0.00055 -0.00082 0.00077 D10 -3.14086 -0.00007 -0.00013 -0.00270 -0.00283 3.13949 D11 -3.14093 0.00004 -0.00012 0.00172 0.00160 -3.13932 D12 -0.00019 -0.00001 0.00003 -0.00044 -0.00041 -0.00060 D13 -0.00142 -0.00004 0.00025 -0.00224 -0.00199 -0.00341 D14 -3.14158 -0.00014 -0.00000 -0.00544 -0.00544 3.13616 D15 3.14103 0.00000 0.00010 -0.00009 0.00001 3.14104 D16 0.00086 -0.00009 -0.00015 -0.00329 -0.00344 -0.00258 D17 -0.00046 0.00010 0.00008 0.00410 0.00418 0.00372 D18 -3.13621 -0.00003 -0.00094 -0.00028 -0.00123 -3.13744 D19 3.13969 0.00019 0.00033 0.00732 0.00766 -3.13584 D20 0.00394 0.00006 -0.00069 0.00294 0.00225 0.00619 D21 0.00221 -0.00009 -0.00039 -0.00331 -0.00370 -0.00149 D22 -3.13922 -0.00008 -0.00042 -0.00291 -0.00333 3.14064 D23 3.13824 0.00003 0.00059 0.00086 0.00144 3.13968 D24 -0.00319 0.00004 0.00056 0.00126 0.00182 -0.00137 D25 0.02067 0.00015 -0.00363 0.01674 0.01312 0.03379 D26 3.13046 0.00050 0.00195 0.02392 0.02587 -3.12686 D27 -3.11501 0.00002 -0.00466 0.01231 0.00765 -3.10736 D28 -0.00523 0.00037 0.00092 0.01949 0.02040 0.01517 D29 -3.11977 0.00012 -0.00383 0.01238 0.00856 -3.11121 D30 0.05982 -0.00015 -0.01049 0.01004 -0.00045 0.05937 D31 0.05449 -0.00025 -0.00956 0.00502 -0.00454 0.04995 D32 -3.04910 -0.00052 -0.01622 0.00267 -0.01355 -3.06266 D33 0.54118 -0.00118 -0.00308 -0.05340 -0.05649 0.48469 D34 -2.63728 -0.00088 0.00338 -0.05102 -0.04764 -2.68492 D35 -2.63728 -0.00088 0.00338 -0.05102 -0.04764 -2.68492 D36 0.46744 -0.00058 0.00985 -0.04864 -0.03879 0.42866 D37 -3.11977 0.00012 -0.00383 0.01238 0.00856 -3.11121 D38 0.05449 -0.00025 -0.00956 0.00502 -0.00454 0.04995 D39 0.05982 -0.00015 -0.01049 0.01004 -0.00045 0.05937 D40 -3.04910 -0.00052 -0.01622 0.00267 -0.01355 -3.06266 D41 0.02067 0.00015 -0.00363 0.01674 0.01312 0.03379 D42 -3.11501 0.00002 -0.00466 0.01231 0.00765 -3.10736 D43 3.13046 0.00050 0.00195 0.02392 0.02587 -3.12686 D44 -0.00523 0.00037 0.00092 0.01949 0.02040 0.01517 D45 -3.13621 -0.00003 -0.00094 -0.00028 -0.00123 -3.13744 D46 0.00394 0.00006 -0.00069 0.00294 0.00225 0.00619 D47 -0.00046 0.00010 0.00008 0.00410 0.00418 0.00372 D48 3.13969 0.00019 0.00033 0.00732 0.00766 -3.13584 D49 3.13824 0.00003 0.00059 0.00086 0.00144 3.13968 D50 -0.00319 0.00004 0.00056 0.00126 0.00182 -0.00137 D51 0.00221 -0.00009 -0.00039 -0.00331 -0.00370 -0.00149 D52 -3.13922 -0.00008 -0.00042 -0.00291 -0.00333 3.14064 D53 -0.00142 -0.00004 0.00025 -0.00224 -0.00199 -0.00341 D54 3.14103 0.00000 0.00010 -0.00009 0.00001 3.14104 D55 -3.14158 -0.00014 -0.00000 -0.00544 -0.00544 3.13616 D56 0.00086 -0.00009 -0.00015 -0.00329 -0.00344 -0.00258 D57 0.00159 -0.00002 -0.00028 -0.00055 -0.00082 0.00077 D58 -3.14093 0.00004 -0.00012 0.00172 0.00160 -3.13932 D59 -3.14086 -0.00007 -0.00013 -0.00270 -0.00283 3.13949 D60 -0.00019 -0.00001 0.00003 -0.00044 -0.00041 -0.00060 D61 0.00014 0.00003 -0.00002 0.00133 0.00131 0.00144 D62 3.14062 0.00004 0.00017 0.00160 0.00177 -3.14079 D63 -3.14053 -0.00003 -0.00019 -0.00093 -0.00112 3.14153 D64 -0.00005 -0.00002 0.00001 -0.00067 -0.00066 -0.00070 D65 -0.00207 0.00002 0.00036 0.00065 0.00101 -0.00106 D66 3.13936 0.00002 0.00039 0.00024 0.00064 3.13999 D67 3.14063 0.00001 0.00017 0.00038 0.00055 3.14118 D68 -0.00113 0.00001 0.00020 -0.00002 0.00017 -0.00096 Item Value Threshold Converged? Maximum Force 0.003925 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.091810 0.001800 NO RMS Displacement 0.025918 0.001200 NO Predicted change in Energy=-1.640073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044924 -0.055313 0.079099 2 6 0 -0.004018 -0.023765 1.473470 3 6 0 1.233963 0.019014 2.122906 4 6 0 2.415648 0.031061 1.389421 5 6 0 2.395182 -0.003518 -0.019770 6 6 0 1.139311 -0.045881 -0.654899 7 1 0 1.099585 -0.072149 -1.741603 8 6 0 3.602511 0.001811 -0.848287 9 6 0 4.887825 0.002749 -0.429410 10 6 0 6.064045 0.044081 -1.289780 11 6 0 6.122026 0.596338 -2.522314 12 6 0 7.269505 0.628551 -3.431362 13 6 0 8.511254 0.026985 -3.142207 14 6 0 9.567219 0.095505 -4.044850 15 6 0 9.415798 0.762405 -5.264896 16 6 0 8.193253 1.361495 -5.570534 17 6 0 7.136752 1.294685 -4.664666 18 1 0 6.187100 1.765383 -4.909201 19 1 0 8.061259 1.882404 -6.515280 20 1 0 10.242584 0.811802 -5.968151 21 1 0 10.514948 -0.376171 -3.798086 22 1 0 8.651259 -0.500787 -2.203407 23 1 0 5.228898 1.095369 -2.897317 24 1 0 6.966026 -0.394506 -0.864085 25 1 0 5.095839 -0.057274 0.638426 26 1 0 3.418783 -0.013496 -1.922227 27 1 0 3.364711 0.069622 1.915995 28 1 0 1.276620 0.045808 3.208735 29 1 0 -0.924857 -0.030914 2.050175 30 1 0 -0.999945 -0.087934 -0.438766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395327 0.000000 3 C 2.412099 1.398640 0.000000 4 C 2.789053 2.421746 1.390871 0.000000 5 C 2.442657 2.826011 2.437211 1.409763 0.000000 6 C 1.393290 2.416123 2.780175 2.411265 1.407976 7 H 2.150614 3.399555 3.867919 3.397939 2.155921 8 C 3.763920 4.289320 3.799777 2.533148 1.464279 9 C 4.959230 5.248979 4.457049 3.069301 2.526086 10 C 6.261247 6.667949 5.914114 4.526488 3.882750 11 C 6.724825 7.340248 6.767905 5.418344 4.529009 12 C 8.141982 8.796990 8.224913 6.867086 5.983101 13 C 9.142853 9.685912 8.982228 7.595530 6.867086 14 C 10.460545 11.048740 10.367749 8.982228 8.224913 15 C 10.896431 11.608470 11.048740 9.685912 8.796990 16 C 10.089265 10.896431 10.460545 9.142853 8.141982 17 C 8.712191 9.508187 9.085229 7.780587 6.763348 18 H 8.187563 9.070252 8.776895 7.543497 6.435385 19 H 10.627830 11.510964 11.167025 9.888614 8.823422 20 H 11.964696 12.691287 12.134618 10.770532 9.880774 21 H 11.253729 11.771242 11.015943 9.626772 8.963545 22 H 9.001771 9.415986 8.602526 7.216240 6.644851 23 H 6.164115 6.909388 6.505434 5.236721 4.185424 24 H 7.082236 7.360919 6.476856 5.095620 4.664585 25 H 5.171101 5.167878 4.138065 2.784820 2.780226 26 H 4.000540 4.821455 4.597564 3.460531 2.160371 27 H 3.874971 3.398954 2.141368 1.086042 2.166223 28 H 3.398724 2.157781 1.086997 2.146510 3.417142 29 H 2.158707 1.086546 2.160621 3.405790 3.912554 30 H 1.086882 2.156997 3.400580 3.875913 3.421925 6 7 8 9 10 6 C 0.000000 7 H 1.087747 0.000000 8 C 2.471240 2.658595 0.000000 9 C 3.755604 4.009766 1.351847 0.000000 10 C 4.966303 4.986333 2.501170 1.457889 0.000000 11 C 5.359769 5.126529 3.082821 2.501170 1.351847 12 C 6.763348 6.435385 4.529009 3.882750 2.526086 13 C 7.780587 7.543497 5.418344 4.526488 3.069301 14 C 9.085229 8.776895 6.767905 5.914114 4.457049 15 C 9.508187 9.070252 7.340248 6.667949 5.248979 16 C 8.712191 8.187563 6.724825 6.261247 4.959230 17 C 7.337890 6.845431 5.359769 4.966303 3.755604 18 H 6.845431 6.268413 5.126529 4.986333 4.009766 19 H 9.272308 8.664478 7.451971 7.116291 5.888475 20 H 10.575246 10.111356 8.423756 7.746333 6.319552 21 H 9.894002 9.642128 7.525023 6.569329 5.126280 22 H 7.683370 7.577914 5.251553 4.190949 2.797369 23 H 4.801625 4.444097 2.835406 2.720425 2.094481 24 H 5.840882 5.940462 3.386820 2.160017 1.089562 25 H 4.162563 4.651323 2.108040 1.089562 2.160017 26 H 2.608286 2.326961 1.089650 2.094481 2.720425 27 H 3.402241 4.304523 2.775320 2.797369 4.190949 28 H 3.867161 4.954907 4.676658 5.126280 6.569329 29 H 3.402711 4.298563 5.375799 6.319552 7.746333 30 H 2.150558 2.470963 4.621511 5.888475 7.116291 11 12 13 14 15 11 C 0.000000 12 C 1.464279 0.000000 13 C 2.533148 1.409763 0.000000 14 C 3.799777 2.437211 1.390871 0.000000 15 C 4.289320 2.826011 2.421746 1.398640 0.000000 16 C 3.763920 2.442657 2.789053 2.412099 1.395327 17 C 2.471240 1.407976 2.411265 2.780175 2.416123 18 H 2.658595 2.155921 3.397939 3.867919 3.399555 19 H 4.621511 3.421925 3.875913 3.400580 2.156997 20 H 5.375799 3.912554 3.405790 2.160621 1.086546 21 H 4.676658 3.417142 2.146510 1.086997 2.157781 22 H 2.775320 2.166223 1.086042 2.141368 3.398954 23 H 1.089650 2.160371 3.460531 4.597564 4.821455 24 H 2.108040 2.780226 2.784820 4.138065 5.167878 25 H 3.386820 4.664585 5.095620 6.476856 7.360919 26 H 2.835406 4.185424 5.236721 6.505434 6.909388 27 H 5.251553 6.644851 7.216240 8.602526 9.415986 28 H 7.525023 8.963545 9.626772 11.015943 11.771242 29 H 8.423756 9.880774 10.770532 12.134618 12.691287 30 H 7.451971 8.823422 9.888614 11.167025 11.510964 16 17 18 19 20 16 C 0.000000 17 C 1.393290 0.000000 18 H 2.150614 1.087747 0.000000 19 H 1.086882 2.150558 2.470963 0.000000 20 H 2.158707 3.402711 4.298563 2.490726 0.000000 21 H 3.398724 3.867161 4.954907 4.301732 2.488905 22 H 3.874971 3.402241 4.304523 4.961849 4.292843 23 H 4.000540 2.608286 2.326961 4.661690 5.886211 24 H 5.171101 4.162563 4.651323 6.190303 6.184052 25 H 7.082236 5.840882 5.940462 7.983205 8.419688 26 H 6.164115 4.801625 4.444097 6.800232 7.975894 27 H 9.001771 7.683370 7.577914 9.819885 10.488838 28 H 11.253729 9.894002 9.642128 11.998369 12.852645 29 H 11.964696 10.575246 10.111356 12.560974 13.773723 30 H 10.627830 9.272308 8.664478 11.086553 12.560974 21 22 23 24 25 21 H 0.000000 22 H 2.455986 0.000000 23 H 5.560499 3.839503 0.000000 24 H 4.604731 2.155247 3.061270 0.000000 25 H 7.010783 4.573153 3.721259 2.422574 0.000000 26 H 7.348874 5.262634 2.336000 3.721259 3.061270 27 H 9.163806 6.726249 5.262634 4.573153 2.155247 28 H 11.602600 9.163806 7.348874 7.010783 4.604731 29 H 12.852645 10.488838 7.975894 8.419688 6.184052 30 H 11.998369 9.819885 6.800232 7.983205 6.190303 26 27 28 29 30 26 H 0.000000 27 H 3.839503 0.000000 28 H 5.560499 2.455986 0.000000 29 H 5.886211 4.292843 2.488905 0.000000 30 H 4.661690 4.961849 4.301732 2.490726 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 -0.285475 5.036548 1.379891 2 6 0 -0.765937 5.753476 0.283483 3 6 0 -1.003851 5.085748 -0.922225 4 6 0 -0.765937 3.719726 -1.031322 5 6 0 -0.277605 2.978642 0.064013 6 6 0 -0.044894 3.668671 1.269045 7 1 0 0.331065 3.116672 2.127618 8 6 0 -0.002332 1.541409 0.012076 9 6 0 -0.125597 0.718043 -1.052990 10 6 0 0.125597 -0.718043 -1.052990 11 6 0 0.002332 -1.541409 0.012076 12 6 0 0.277605 -2.978642 0.064013 13 6 0 0.765937 -3.719726 -1.031322 14 6 0 1.003851 -5.085748 -0.922225 15 6 0 0.765937 -5.753476 0.283483 16 6 0 0.285475 -5.036548 1.379891 17 6 0 0.044894 -3.668671 1.269045 18 1 0 -0.331065 -3.116672 2.127618 19 1 0 0.096843 -5.542430 2.323191 20 1 0 0.955112 -6.820310 0.365101 21 1 0 1.379996 -5.634775 -1.781671 22 1 0 0.963067 -3.222283 -1.976404 23 1 0 -0.357658 -1.111893 0.946560 24 1 0 0.412088 -1.139035 -2.016231 25 1 0 -0.412088 1.139035 -2.016231 26 1 0 0.357658 1.111893 0.946560 27 1 0 -0.963067 3.222283 -1.976404 28 1 0 -1.379996 5.634775 -1.781671 29 1 0 -0.955112 6.820310 0.365101 30 1 0 -0.096843 5.542430 2.323191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2898972 0.1535313 0.1453095 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 874.0831523038 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= 4.51D-04 NBF= 134 134 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 134 134 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133846/Gau-95017.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001304 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) 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) = -618.111026272 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033537 -0.000005075 -0.000019592 2 6 -0.000000310 -0.000000682 -0.000002426 3 6 -0.000021747 -0.000006586 -0.000012046 4 6 0.000110556 0.000055219 -0.000067900 5 6 0.000044301 -0.000122512 0.000049736 6 6 -0.000029020 -0.000126052 -0.000056942 7 1 -0.000015927 -0.000012239 0.000010362 8 6 -0.000095979 0.000669124 -0.000175003 9 6 0.001010388 -0.000293371 -0.000280698 10 6 -0.000502802 0.000065363 0.000963669 11 6 -0.000323658 -0.000480623 -0.000389631 12 6 0.000066085 0.000072926 0.000098792 13 6 -0.000114280 -0.000053546 0.000062888 14 6 -0.000001489 0.000017023 -0.000019219 15 6 -0.000001860 0.000001656 -0.000000494 16 6 -0.000004720 0.000022260 -0.000031884 17 6 -0.000003523 0.000140671 0.000013154 18 1 0.000018260 0.000011192 -0.000007224 19 1 -0.000004252 -0.000006826 -0.000003330 20 1 0.000004211 0.000000363 0.000001162 21 1 -0.000009110 0.000003798 0.000008810 22 1 -0.000036133 -0.000095976 -0.000033471 23 1 -0.000055703 -0.000104205 -0.000234928 24 1 -0.000001050 0.000461146 0.000311064 25 1 0.000140713 -0.000523882 -0.000123143 26 1 -0.000160081 0.000201136 -0.000055416 27 1 0.000010865 0.000107327 -0.000000528 28 1 0.000009800 -0.000004108 -0.000007883 29 1 -0.000000485 -0.000002036 0.000003851 30 1 0.000000489 0.000008516 -0.000001732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010388 RMS 0.000217348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001217360 RMS 0.000155462 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.31D-04 DEPred=-1.64D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.4853D-01 3.4154D-01 Trust test= 1.41D+00 RLast= 1.14D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00615 0.01268 0.01347 0.01754 0.01765 Eigenvalues --- 0.01990 0.01993 0.02001 0.02064 0.02067 Eigenvalues --- 0.02074 0.02086 0.02089 0.02126 0.02126 Eigenvalues --- 0.02133 0.02133 0.02134 0.02147 0.02147 Eigenvalues --- 0.02164 0.02164 0.02168 0.02168 0.02311 Eigenvalues --- 0.02695 0.02814 0.15869 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16315 0.21927 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.23461 0.23464 Eigenvalues --- 0.23943 0.25000 0.25788 0.34735 0.34805 Eigenvalues --- 0.34860 0.35039 0.35076 0.35077 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35273 0.36714 0.36970 0.40685 Eigenvalues --- 0.41105 0.41116 0.41639 0.41668 0.44846 Eigenvalues --- 0.44874 0.45287 0.45300 0.46348 0.46351 Eigenvalues --- 0.47004 0.47005 0.54149 0.58320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.33749069D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.58282 -1.58282 Iteration 1 RMS(Cart)= 0.02297157 RMS(Int)= 0.00032871 Iteration 2 RMS(Cart)= 0.00059038 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000957 ClnCor: largest displacement from symmetrization is 3.86D-09 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63679 0.00001 -0.00019 0.00017 -0.00002 2.63677 R2 2.63294 0.00000 0.00013 -0.00004 0.00009 2.63303 R3 2.05391 0.00000 -0.00004 0.00003 -0.00001 2.05390 R4 2.64305 0.00003 -0.00003 0.00013 0.00011 2.64315 R5 2.05328 0.00000 0.00001 0.00001 0.00002 2.05329 R6 2.62837 0.00002 -0.00000 0.00006 0.00006 2.62843 R7 2.05413 -0.00001 -0.00004 -0.00000 -0.00004 2.05408 R8 2.66407 -0.00010 -0.00032 -0.00019 -0.00051 2.66356 R9 2.05232 0.00001 -0.00012 0.00016 0.00004 2.05237 R10 2.66069 0.00008 -0.00059 0.00070 0.00011 2.66080 R11 2.76709 -0.00012 0.00236 -0.00208 0.00028 2.76737 R12 2.05554 -0.00001 -0.00000 -0.00004 -0.00005 2.05550 R13 2.55462 0.00028 -0.00475 0.00442 -0.00033 2.55429 R14 2.05914 0.00008 0.00234 -0.00179 0.00056 2.05970 R15 2.75501 -0.00122 -0.00828 0.00482 -0.00346 2.75155 R16 2.05897 -0.00006 0.00106 -0.00124 -0.00019 2.05879 R17 2.55462 0.00028 -0.00475 0.00442 -0.00033 2.55429 R18 2.05897 -0.00006 0.00106 -0.00124 -0.00019 2.05879 R19 2.76709 -0.00012 0.00236 -0.00208 0.00028 2.76737 R20 2.05914 0.00008 0.00234 -0.00179 0.00056 2.05970 R21 2.66407 -0.00010 -0.00032 -0.00019 -0.00051 2.66356 R22 2.66069 0.00008 -0.00059 0.00070 0.00011 2.66080 R23 2.62837 0.00002 -0.00000 0.00006 0.00006 2.62843 R24 2.05232 0.00001 -0.00012 0.00016 0.00004 2.05237 R25 2.64305 0.00003 -0.00003 0.00013 0.00011 2.64315 R26 2.05413 -0.00001 -0.00004 -0.00000 -0.00004 2.05408 R27 2.63679 0.00001 -0.00019 0.00017 -0.00002 2.63677 R28 2.05328 0.00000 0.00001 0.00001 0.00002 2.05329 R29 2.63294 0.00000 0.00013 -0.00004 0.00009 2.63303 R30 2.05391 0.00000 -0.00004 0.00003 -0.00001 2.05390 R31 2.05554 -0.00001 -0.00000 -0.00004 -0.00005 2.05550 A1 2.09599 -0.00003 -0.00013 -0.00013 -0.00026 2.09573 A2 2.09738 0.00002 0.00021 -0.00003 0.00018 2.09755 A3 2.08982 0.00001 -0.00008 0.00016 0.00008 2.08990 A4 2.08364 0.00001 0.00009 0.00004 0.00013 2.08377 A5 2.10065 -0.00000 -0.00001 -0.00001 -0.00002 2.10063 A6 2.09889 -0.00001 -0.00008 -0.00003 -0.00011 2.09878 A7 2.10297 0.00002 -0.00005 0.00022 0.00017 2.10313 A8 2.09361 -0.00000 0.00009 -0.00005 0.00004 2.09365 A9 2.08660 -0.00002 -0.00004 -0.00017 -0.00021 2.08639 A10 2.11133 -0.00005 -0.00019 -0.00023 -0.00042 2.11091 A11 2.07951 0.00003 -0.00056 0.00070 0.00014 2.07965 A12 2.09234 0.00002 0.00074 -0.00046 0.00027 2.09260 A13 2.05398 0.00006 0.00034 0.00017 0.00050 2.05448 A14 2.15739 -0.00011 0.00195 -0.00214 -0.00019 2.15720 A15 2.07181 0.00004 -0.00227 0.00196 -0.00031 2.07150 A16 2.11846 -0.00002 -0.00007 -0.00006 -0.00013 2.11834 A17 2.08875 -0.00001 -0.00012 -0.00005 -0.00017 2.08857 A18 2.07598 0.00003 0.00019 0.00011 0.00030 2.07627 A19 2.22512 -0.00012 -0.00142 -0.00035 -0.00180 2.22332 A20 2.00268 -0.00009 0.00211 -0.00318 -0.00111 2.00157 A21 2.05523 0.00021 -0.00027 0.00318 0.00287 2.05810 A22 2.19475 -0.00015 -0.00706 0.00886 0.00178 2.19653 A23 2.07734 0.00024 0.00951 -0.00759 0.00191 2.07925 A24 2.01077 -0.00009 -0.00208 -0.00161 -0.00370 2.00706 A25 2.19475 -0.00015 -0.00706 0.00886 0.00178 2.19653 A26 2.01077 -0.00009 -0.00208 -0.00161 -0.00370 2.00706 A27 2.07734 0.00024 0.00951 -0.00759 0.00191 2.07925 A28 2.22512 -0.00012 -0.00142 -0.00035 -0.00180 2.22332 A29 2.05523 0.00021 -0.00027 0.00318 0.00287 2.05810 A30 2.00268 -0.00009 0.00211 -0.00318 -0.00111 2.00157 A31 2.15739 -0.00011 0.00195 -0.00214 -0.00019 2.15720 A32 2.07181 0.00004 -0.00227 0.00196 -0.00031 2.07150 A33 2.05398 0.00006 0.00034 0.00017 0.00050 2.05448 A34 2.11133 -0.00005 -0.00019 -0.00023 -0.00042 2.11091 A35 2.09234 0.00002 0.00074 -0.00046 0.00027 2.09260 A36 2.07951 0.00003 -0.00056 0.00070 0.00014 2.07965 A37 2.10297 0.00002 -0.00005 0.00022 0.00017 2.10313 A38 2.08660 -0.00002 -0.00004 -0.00017 -0.00021 2.08639 A39 2.09361 -0.00000 0.00009 -0.00005 0.00004 2.09365 A40 2.08364 0.00001 0.00009 0.00004 0.00013 2.08377 A41 2.09889 -0.00001 -0.00008 -0.00003 -0.00011 2.09878 A42 2.10065 -0.00000 -0.00001 -0.00001 -0.00002 2.10063 A43 2.09599 -0.00003 -0.00013 -0.00013 -0.00026 2.09573 A44 2.09738 0.00002 0.00021 -0.00003 0.00018 2.09755 A45 2.08982 0.00001 -0.00008 0.00016 0.00008 2.08990 A46 2.11846 -0.00002 -0.00007 -0.00006 -0.00013 2.11834 A47 2.07598 0.00003 0.00019 0.00011 0.00030 2.07627 A48 2.08875 -0.00001 -0.00012 -0.00005 -0.00017 2.08857 D1 0.00144 0.00001 0.00207 -0.00091 0.00117 0.00261 D2 3.14153 -0.00000 -0.00177 0.00134 -0.00043 3.14111 D3 -3.14079 0.00001 0.00280 -0.00157 0.00123 -3.13957 D4 -0.00070 -0.00000 -0.00104 0.00068 -0.00036 -0.00107 D5 -0.00106 0.00000 0.00160 -0.00124 0.00036 -0.00070 D6 3.13999 -0.00001 0.00101 -0.00190 -0.00090 3.13910 D7 3.14118 0.00000 0.00087 -0.00057 0.00030 3.14148 D8 -0.00096 -0.00001 0.00028 -0.00124 -0.00096 -0.00192 D9 0.00077 -0.00001 -0.00130 0.00049 -0.00081 -0.00004 D10 3.13949 -0.00002 -0.00448 0.00206 -0.00242 3.13707 D11 -3.13932 0.00000 0.00254 -0.00176 0.00078 -3.13854 D12 -0.00060 -0.00001 -0.00064 -0.00019 -0.00083 -0.00143 D13 -0.00341 -0.00000 -0.00315 0.00207 -0.00108 -0.00450 D14 3.13616 -0.00004 -0.00861 0.00263 -0.00599 3.13017 D15 3.14104 0.00001 0.00002 0.00051 0.00052 3.14156 D16 -0.00258 -0.00004 -0.00545 0.00106 -0.00438 -0.00696 D17 0.00372 0.00001 0.00662 -0.00408 0.00254 0.00625 D18 -3.13744 0.00001 -0.00195 0.00327 0.00132 -3.13612 D19 -3.13584 0.00005 0.01212 -0.00464 0.00748 -3.12836 D20 0.00619 0.00006 0.00356 0.00271 0.00626 0.01245 D21 -0.00149 -0.00001 -0.00586 0.00367 -0.00219 -0.00368 D22 3.14064 0.00000 -0.00527 0.00433 -0.00093 3.13970 D23 3.13968 -0.00001 0.00229 -0.00331 -0.00103 3.13866 D24 -0.00137 -0.00000 0.00288 -0.00265 0.00023 -0.00115 D25 0.03379 0.00023 0.02077 0.01798 0.03874 0.07253 D26 -3.12686 0.00018 0.04094 -0.00479 0.03615 -3.09071 D27 -3.10736 0.00024 0.01211 0.02540 0.03751 -3.06985 D28 0.01517 0.00019 0.03229 0.00263 0.03492 0.05009 D29 -3.11121 -0.00007 0.01355 -0.01333 0.00022 -3.11099 D30 0.05937 -0.00006 -0.00071 0.00149 0.00076 0.06013 D31 0.04995 -0.00001 -0.00719 0.01010 0.00292 0.05287 D32 -3.06266 0.00000 -0.02145 0.02492 0.00346 -3.05920 D33 0.48469 -0.00051 -0.08941 0.00855 -0.08083 0.40386 D34 -2.68492 -0.00052 -0.07540 -0.00587 -0.08127 -2.76619 D35 -2.68492 -0.00052 -0.07540 -0.00587 -0.08127 -2.76619 D36 0.42866 -0.00053 -0.06139 -0.02029 -0.08171 0.34695 D37 -3.11121 -0.00007 0.01355 -0.01333 0.00022 -3.11099 D38 0.04995 -0.00001 -0.00719 0.01010 0.00292 0.05287 D39 0.05937 -0.00006 -0.00071 0.00149 0.00076 0.06013 D40 -3.06266 0.00000 -0.02145 0.02492 0.00346 -3.05920 D41 0.03379 0.00023 0.02077 0.01798 0.03874 0.07253 D42 -3.10736 0.00024 0.01211 0.02540 0.03751 -3.06985 D43 -3.12686 0.00018 0.04094 -0.00479 0.03615 -3.09071 D44 0.01517 0.00019 0.03229 0.00263 0.03492 0.05009 D45 -3.13744 0.00001 -0.00195 0.00327 0.00132 -3.13612 D46 0.00619 0.00006 0.00356 0.00271 0.00626 0.01245 D47 0.00372 0.00001 0.00662 -0.00408 0.00254 0.00625 D48 -3.13584 0.00005 0.01212 -0.00464 0.00748 -3.12836 D49 3.13968 -0.00001 0.00229 -0.00331 -0.00103 3.13866 D50 -0.00137 -0.00000 0.00288 -0.00265 0.00023 -0.00115 D51 -0.00149 -0.00001 -0.00586 0.00367 -0.00219 -0.00368 D52 3.14064 0.00000 -0.00527 0.00433 -0.00093 3.13970 D53 -0.00341 -0.00000 -0.00315 0.00207 -0.00108 -0.00450 D54 3.14104 0.00001 0.00002 0.00051 0.00052 3.14156 D55 3.13616 -0.00004 -0.00861 0.00263 -0.00599 3.13017 D56 -0.00258 -0.00004 -0.00545 0.00106 -0.00438 -0.00696 D57 0.00077 -0.00001 -0.00130 0.00049 -0.00081 -0.00004 D58 -3.13932 0.00000 0.00254 -0.00176 0.00078 -3.13854 D59 3.13949 -0.00002 -0.00448 0.00206 -0.00242 3.13707 D60 -0.00060 -0.00001 -0.00064 -0.00019 -0.00083 -0.00143 D61 0.00144 0.00001 0.00207 -0.00091 0.00117 0.00261 D62 -3.14079 0.00001 0.00280 -0.00157 0.00123 -3.13957 D63 3.14153 -0.00000 -0.00177 0.00134 -0.00043 3.14111 D64 -0.00070 -0.00000 -0.00104 0.00068 -0.00036 -0.00107 D65 -0.00106 0.00000 0.00160 -0.00124 0.00036 -0.00070 D66 3.13999 -0.00001 0.00101 -0.00190 -0.00090 3.13910 D67 3.14118 0.00000 0.00087 -0.00057 0.00030 3.14148 D68 -0.00096 -0.00001 0.00028 -0.00124 -0.00096 -0.00192 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.133888 0.001800 NO RMS Displacement 0.023055 0.001200 NO Predicted change in Energy=-1.211582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043862 -0.055350 0.082496 2 6 0 -0.000344 -0.035009 1.476987 3 6 0 1.238571 0.011752 2.124487 4 6 0 2.418904 0.037820 1.389133 5 6 0 2.395713 0.012413 -0.019942 6 6 0 1.139036 -0.032310 -0.653447 7 1 0 1.097406 -0.050740 -1.740215 8 6 0 3.601527 0.030975 -0.850734 9 6 0 4.886571 -0.004211 -0.433078 10 6 0 6.063265 0.051955 -1.288848 11 6 0 6.111472 0.572356 -2.535392 12 6 0 7.264421 0.614665 -3.437315 13 6 0 8.507886 0.020276 -3.142068 14 6 0 9.569249 0.099785 -4.037500 15 6 0 9.421058 0.769635 -5.256390 16 6 0 8.195942 1.359847 -5.568884 17 6 0 7.134095 1.282431 -4.670064 18 1 0 6.182686 1.746934 -4.919458 19 1 0 8.066023 1.881926 -6.513269 20 1 0 10.252019 0.826840 -5.954126 21 1 0 10.518295 -0.366943 -3.786518 22 1 0 8.643810 -0.514395 -2.206553 23 1 0 5.207553 1.036121 -2.930145 24 1 0 6.974861 -0.346509 -0.844834 25 1 0 5.095753 -0.109201 0.630947 26 1 0 3.414298 0.057355 -1.924153 27 1 0 3.368462 0.084891 1.914165 28 1 0 1.283078 0.032176 3.210359 29 1 0 -0.919983 -0.052380 2.055403 30 1 0 -0.999606 -0.089748 -0.433912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395319 0.000000 3 C 2.412233 1.398697 0.000000 4 C 2.789480 2.421937 1.390903 0.000000 5 C 2.442665 2.825621 2.436710 1.409494 0.000000 6 C 1.393338 2.415976 2.780066 2.411454 1.408036 7 H 2.150532 3.399366 3.867785 3.398090 2.156138 8 C 3.763938 4.289069 3.799457 2.532913 1.464427 9 C 4.957581 5.247021 4.455255 3.067834 2.524942 10 C 6.260119 6.665190 5.910173 4.522516 3.881059 11 C 6.718295 7.336373 6.765642 5.415043 4.521935 12 C 8.139349 8.794842 8.222410 6.863410 5.978751 13 C 9.139799 9.681358 8.976615 7.589980 6.863410 14 C 10.459939 11.045580 10.362337 8.976615 8.222410 15 C 10.898120 11.608128 11.045580 9.681358 8.794842 16 C 10.091345 10.898120 10.459939 9.139799 8.139349 17 C 8.712035 9.509054 9.085029 7.777914 6.759352 18 H 8.187654 9.073020 8.779083 7.542245 6.430785 19 H 10.631433 11.514560 11.167922 9.886285 8.821042 20 H 11.967632 12.691539 12.131389 10.765858 9.879239 21 H 11.252800 11.766750 11.008935 9.620360 8.961436 22 H 8.995894 9.408489 8.594899 7.209948 6.640595 23 H 6.151802 6.905963 6.507800 5.237302 4.174171 24 H 7.085703 7.358082 6.469176 5.088719 4.666676 25 H 5.169076 5.166381 4.138012 2.786034 2.780047 26 H 3.999777 4.820380 4.596450 3.459632 2.159990 27 H 3.875389 3.399170 2.141499 1.086065 2.166163 28 H 3.398817 2.157837 1.086975 2.146391 3.416605 29 H 2.158694 1.086555 2.160611 3.405909 3.912172 30 H 1.086880 2.157095 3.400757 3.876335 3.421989 6 7 8 9 10 6 C 0.000000 7 H 1.087722 0.000000 8 C 2.471192 2.658661 0.000000 9 C 3.754114 4.008559 1.351670 0.000000 10 C 4.965769 4.987387 2.500507 1.456058 0.000000 11 C 5.350931 5.114823 3.070992 2.500507 1.351670 12 C 6.759352 6.430785 4.521935 3.881059 2.524942 13 C 7.777914 7.542245 5.415043 4.522516 3.067834 14 C 9.085029 8.779083 6.765642 5.910173 4.455255 15 C 9.509054 9.073020 7.336373 6.665190 5.247021 16 C 8.712035 8.187654 6.718295 6.260119 4.957581 17 C 7.335018 6.841270 5.350931 4.965769 3.754114 18 H 6.841270 6.260934 5.114823 4.987387 4.008559 19 H 9.272808 8.664806 7.444598 7.115838 5.886799 20 H 10.577419 10.116033 8.420633 7.743426 6.317510 21 H 9.894372 9.645750 7.524549 6.564559 5.124560 22 H 7.678943 7.575002 5.249789 4.185970 2.796810 23 H 4.783067 4.414805 2.813110 2.724090 2.096350 24 H 5.847410 5.952618 3.394394 2.155844 1.089463 25 H 4.160672 4.648937 2.108967 1.089463 2.155844 26 H 2.607595 2.326695 1.089944 2.096350 2.724090 27 H 3.402456 4.304718 2.775229 2.796810 4.185970 28 H 3.867027 4.954748 4.676289 5.124560 6.564559 29 H 3.402621 4.298439 5.375559 6.317510 7.743426 30 H 2.150648 2.470913 4.621552 5.886799 7.115838 11 12 13 14 15 11 C 0.000000 12 C 1.464427 0.000000 13 C 2.532913 1.409494 0.000000 14 C 3.799457 2.436710 1.390903 0.000000 15 C 4.289069 2.825621 2.421937 1.398697 0.000000 16 C 3.763938 2.442665 2.789480 2.412233 1.395319 17 C 2.471192 1.408036 2.411454 2.780066 2.415976 18 H 2.658661 2.156138 3.398090 3.867785 3.399366 19 H 4.621552 3.421989 3.876335 3.400757 2.157095 20 H 5.375559 3.912172 3.405909 2.160611 1.086555 21 H 4.676289 3.416605 2.146391 1.086975 2.157837 22 H 2.775229 2.166163 1.086065 2.141499 3.399170 23 H 1.089944 2.159990 3.459632 4.596450 4.820380 24 H 2.108967 2.780047 2.786034 4.138012 5.166381 25 H 3.394394 4.666676 5.088719 6.469176 7.358082 26 H 2.813110 4.174171 5.237302 6.507800 6.905963 27 H 5.249789 6.640595 7.209948 8.594899 9.408489 28 H 7.524549 8.961436 9.620360 11.008935 11.766750 29 H 8.420633 9.879239 10.765858 12.131389 12.691539 30 H 7.444598 8.821042 9.886285 11.167922 11.514560 16 17 18 19 20 16 C 0.000000 17 C 1.393338 0.000000 18 H 2.150532 1.087722 0.000000 19 H 1.086880 2.150648 2.470913 0.000000 20 H 2.158694 3.402621 4.298439 2.490868 0.000000 21 H 3.398817 3.867027 4.954748 4.301886 2.488885 22 H 3.875389 3.402456 4.304718 4.962257 4.292965 23 H 3.999777 2.607595 2.326695 4.661010 5.885142 24 H 5.169076 4.160672 4.648937 6.187706 6.182344 25 H 7.085703 5.847410 5.952618 7.989175 8.415845 26 H 6.151802 4.783067 4.414805 6.784363 7.974159 27 H 8.995894 7.678943 7.575002 9.814176 10.480642 28 H 11.252800 9.894372 9.645750 11.999119 12.847614 29 H 11.967632 10.577419 10.116033 12.566303 13.774585 30 H 10.631433 9.272808 8.664806 11.091966 12.566303 21 22 23 24 25 21 H 0.000000 22 H 2.455957 0.000000 23 H 5.559311 3.838691 0.000000 24 H 4.605415 2.160522 3.063261 0.000000 25 H 6.998885 4.561173 3.742411 2.401102 0.000000 26 H 7.356303 5.268248 2.277228 3.742411 3.063261 27 H 9.155438 6.720770 5.268248 4.561173 2.160522 28 H 11.593309 9.155438 7.356303 6.998885 4.605415 29 H 12.847614 10.480642 7.974159 8.415845 6.182344 30 H 11.999119 9.814176 6.784363 7.989175 6.187706 26 27 28 29 30 26 H 0.000000 27 H 3.838691 0.000000 28 H 5.559311 2.455957 0.000000 29 H 5.885142 4.292965 2.488885 0.000000 30 H 4.661010 4.962257 4.301886 2.490868 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 -0.201914 5.041631 1.376491 2 6 0 -0.659680 5.766453 0.275584 3 6 0 -0.911946 5.100280 -0.928131 4 6 0 -0.709716 3.728036 -1.031371 5 6 0 -0.242629 2.979513 0.067818 6 6 0 0.003366 3.667507 1.271444 7 1 0 0.362591 3.109397 2.133193 8 6 0 -0.003366 1.535492 0.021943 9 6 0 -0.105759 0.720306 -1.051370 10 6 0 0.105759 -0.720306 -1.051370 11 6 0 0.003366 -1.535492 0.021943 12 6 0 0.242629 -2.979513 0.067818 13 6 0 0.709716 -3.728036 -1.031371 14 6 0 0.911946 -5.100280 -0.928131 15 6 0 0.659680 -5.766453 0.275584 16 6 0 0.201914 -5.041631 1.376491 17 6 0 -0.003366 -3.667507 1.271444 18 1 0 -0.362591 -3.109397 2.133193 19 1 0 0.003584 -5.545982 2.318618 20 1 0 0.821756 -6.838093 0.352539 21 1 0 1.272792 -5.655192 -1.790324 22 1 0 0.922766 -3.231206 -1.973340 23 1 0 -0.309636 -1.095704 0.968829 24 1 0 0.341260 -1.151027 -2.023969 25 1 0 -0.341260 1.151027 -2.023969 26 1 0 0.309636 1.095704 0.968829 27 1 0 -0.922766 3.231206 -1.973340 28 1 0 -1.272792 5.655192 -1.790324 29 1 0 -0.821756 6.838093 0.352539 30 1 0 -0.003584 5.545982 2.318618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2966422 0.1536395 0.1453632 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 874.2918012316 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= 4.51D-04 NBF= 134 134 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 134 134 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133846/Gau-95017.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999967 0.000000 -0.000000 0.008184 Ang= 0.94 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) 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) = -618.111183699 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095706 -0.000047191 -0.000107466 2 6 0.000005824 0.000005171 0.000096239 3 6 -0.000021606 -0.000018055 -0.000011452 4 6 0.000011121 0.000133138 0.000195849 5 6 0.000422924 -0.000137110 -0.000594161 6 6 -0.000256265 -0.000060654 0.000045468 7 1 0.000013928 0.000011102 -0.000002830 8 6 -0.001335842 0.000241697 0.000351043 9 6 0.001358189 -0.000280231 0.000024787 10 6 -0.000350683 -0.000172342 0.001330843 11 6 0.000690424 0.000048226 -0.001219472 12 6 -0.000632036 0.000231043 0.000312794 13 6 0.000131521 -0.000197213 -0.000003919 14 6 0.000002414 0.000026676 -0.000014370 15 6 0.000082478 -0.000044837 0.000022575 16 6 -0.000114093 0.000055451 0.000082725 17 6 0.000144826 0.000110712 -0.000195413 18 1 -0.000010520 -0.000012632 0.000007416 19 1 0.000007065 -0.000000089 0.000000173 20 1 0.000001285 -0.000002001 0.000004217 21 1 0.000011447 -0.000005889 -0.000011252 22 1 -0.000055605 -0.000004362 -0.000004741 23 1 0.000243917 -0.000160339 -0.000103138 24 1 0.000011426 0.000230031 -0.000296025 25 1 -0.000336909 -0.000083824 -0.000141921 26 1 -0.000126286 0.000107499 0.000261415 27 1 0.000015751 0.000022265 -0.000048884 28 1 -0.000012142 0.000006201 0.000010316 29 1 0.000003932 -0.000000342 0.000002803 30 1 -0.000002193 -0.000002100 0.000006382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358189 RMS 0.000328017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070365 RMS 0.000211691 Search for a local minimum. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.57D-04 DEPred=-1.21D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 8.4853D-01 5.8305D-01 Trust test= 1.30D+00 RLast= 1.94D-01 DXMaxT set to 5.83D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00358 0.01268 0.01415 0.01754 0.01765 Eigenvalues --- 0.01992 0.01993 0.02003 0.02065 0.02067 Eigenvalues --- 0.02077 0.02086 0.02093 0.02126 0.02126 Eigenvalues --- 0.02133 0.02134 0.02136 0.02147 0.02147 Eigenvalues --- 0.02164 0.02165 0.02168 0.02169 0.02276 Eigenvalues --- 0.02695 0.02944 0.15932 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16544 0.21904 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.22007 0.23452 0.23464 Eigenvalues --- 0.24208 0.25000 0.25905 0.34735 0.34810 Eigenvalues --- 0.34860 0.35071 0.35076 0.35076 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35272 0.36714 0.37518 0.40911 Eigenvalues --- 0.41103 0.41286 0.41640 0.41655 0.44846 Eigenvalues --- 0.44872 0.45287 0.45325 0.46348 0.46376 Eigenvalues --- 0.47005 0.47006 0.54149 0.61219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.59175881D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68490 -0.65515 -0.02975 Iteration 1 RMS(Cart)= 0.02489584 RMS(Int)= 0.00016453 Iteration 2 RMS(Cart)= 0.00029763 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000112 ClnCor: largest displacement from symmetrization is 1.92D-09 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63677 0.00009 -0.00001 0.00022 0.00020 2.63697 R2 2.63303 -0.00007 0.00006 -0.00020 -0.00014 2.63289 R3 2.05390 -0.00000 -0.00000 -0.00001 -0.00001 2.05389 R4 2.64315 -0.00003 0.00007 -0.00014 -0.00007 2.64309 R5 2.05329 -0.00000 0.00001 -0.00001 0.00000 2.05329 R6 2.62843 0.00001 0.00004 0.00001 0.00005 2.62847 R7 2.05408 0.00001 -0.00003 0.00005 0.00002 2.05411 R8 2.66356 0.00015 -0.00035 0.00063 0.00028 2.66384 R9 2.05237 -0.00001 0.00003 -0.00008 -0.00005 2.05232 R10 2.66080 0.00014 0.00007 0.00025 0.00032 2.66112 R11 2.76737 -0.00046 0.00024 -0.00124 -0.00100 2.76637 R12 2.05550 0.00000 -0.00003 0.00003 -0.00000 2.05549 R13 2.55429 0.00107 -0.00032 0.00187 0.00155 2.55583 R14 2.05970 -0.00023 0.00042 -0.00086 -0.00044 2.05926 R15 2.75155 0.00019 -0.00253 0.00216 -0.00037 2.75118 R16 2.05879 -0.00020 -0.00011 -0.00054 -0.00065 2.05814 R17 2.55429 0.00107 -0.00032 0.00187 0.00155 2.55583 R18 2.05879 -0.00020 -0.00011 -0.00054 -0.00065 2.05814 R19 2.76737 -0.00046 0.00024 -0.00124 -0.00100 2.76637 R20 2.05970 -0.00023 0.00042 -0.00086 -0.00044 2.05926 R21 2.66356 0.00015 -0.00035 0.00063 0.00028 2.66384 R22 2.66080 0.00014 0.00007 0.00025 0.00032 2.66112 R23 2.62843 0.00001 0.00004 0.00001 0.00005 2.62847 R24 2.05237 -0.00001 0.00003 -0.00008 -0.00005 2.05232 R25 2.64315 -0.00003 0.00007 -0.00014 -0.00007 2.64309 R26 2.05408 0.00001 -0.00003 0.00005 0.00002 2.05411 R27 2.63677 0.00009 -0.00001 0.00022 0.00020 2.63697 R28 2.05329 -0.00000 0.00001 -0.00001 0.00000 2.05329 R29 2.63303 -0.00007 0.00006 -0.00020 -0.00014 2.63289 R30 2.05390 -0.00000 -0.00000 -0.00001 -0.00001 2.05389 R31 2.05550 0.00000 -0.00003 0.00003 -0.00000 2.05549 A1 2.09573 0.00004 -0.00018 0.00027 0.00009 2.09582 A2 2.09755 -0.00003 0.00013 -0.00019 -0.00006 2.09749 A3 2.08990 -0.00001 0.00005 -0.00008 -0.00003 2.08987 A4 2.08377 0.00001 0.00009 -0.00004 0.00006 2.08383 A5 2.10063 -0.00000 -0.00001 0.00005 0.00003 2.10067 A6 2.09878 -0.00001 -0.00008 -0.00001 -0.00009 2.09868 A7 2.10313 -0.00001 0.00011 -0.00015 -0.00004 2.10309 A8 2.09365 -0.00001 0.00003 -0.00008 -0.00005 2.09360 A9 2.08639 0.00002 -0.00014 0.00023 0.00008 2.08648 A10 2.11091 0.00002 -0.00029 0.00031 0.00001 2.11092 A11 2.07965 0.00004 0.00008 0.00021 0.00029 2.07994 A12 2.09260 -0.00006 0.00020 -0.00051 -0.00032 2.09229 A13 2.05448 -0.00005 0.00035 -0.00038 -0.00003 2.05445 A14 2.15720 -0.00019 -0.00009 -0.00054 -0.00063 2.15657 A15 2.07150 0.00024 -0.00026 0.00092 0.00066 2.07216 A16 2.11834 -0.00001 -0.00009 -0.00002 -0.00011 2.11823 A17 2.08857 0.00002 -0.00012 0.00020 0.00008 2.08865 A18 2.07627 -0.00001 0.00021 -0.00018 0.00002 2.07630 A19 2.22332 -0.00008 -0.00126 -0.00031 -0.00158 2.22174 A20 2.00157 -0.00013 -0.00072 -0.00059 -0.00131 2.00026 A21 2.05810 0.00021 0.00196 0.00089 0.00285 2.06095 A22 2.19653 0.00093 0.00109 0.00582 0.00691 2.20344 A23 2.07925 -0.00077 0.00149 -0.00575 -0.00427 2.07498 A24 2.00706 -0.00015 -0.00258 -0.00006 -0.00264 2.00443 A25 2.19653 0.00093 0.00109 0.00582 0.00691 2.20344 A26 2.00706 -0.00015 -0.00258 -0.00006 -0.00264 2.00443 A27 2.07925 -0.00077 0.00149 -0.00575 -0.00427 2.07498 A28 2.22332 -0.00008 -0.00126 -0.00031 -0.00158 2.22174 A29 2.05810 0.00021 0.00196 0.00089 0.00285 2.06095 A30 2.00157 -0.00013 -0.00072 -0.00059 -0.00131 2.00026 A31 2.15720 -0.00019 -0.00009 -0.00054 -0.00063 2.15657 A32 2.07150 0.00024 -0.00026 0.00092 0.00066 2.07216 A33 2.05448 -0.00005 0.00035 -0.00038 -0.00003 2.05445 A34 2.11091 0.00002 -0.00029 0.00031 0.00001 2.11092 A35 2.09260 -0.00006 0.00020 -0.00051 -0.00032 2.09229 A36 2.07965 0.00004 0.00008 0.00021 0.00029 2.07994 A37 2.10313 -0.00001 0.00011 -0.00015 -0.00004 2.10309 A38 2.08639 0.00002 -0.00014 0.00023 0.00008 2.08648 A39 2.09365 -0.00001 0.00003 -0.00008 -0.00005 2.09360 A40 2.08377 0.00001 0.00009 -0.00004 0.00006 2.08383 A41 2.09878 -0.00001 -0.00008 -0.00001 -0.00009 2.09868 A42 2.10063 -0.00000 -0.00001 0.00005 0.00003 2.10067 A43 2.09573 0.00004 -0.00018 0.00027 0.00009 2.09582 A44 2.09755 -0.00003 0.00013 -0.00019 -0.00006 2.09749 A45 2.08990 -0.00001 0.00005 -0.00008 -0.00003 2.08987 A46 2.11834 -0.00001 -0.00009 -0.00002 -0.00011 2.11823 A47 2.07627 -0.00001 0.00021 -0.00018 0.00002 2.07630 A48 2.08857 0.00002 -0.00012 0.00020 0.00008 2.08865 D1 0.00261 -0.00000 0.00084 -0.00021 0.00062 0.00323 D2 3.14111 -0.00001 -0.00033 -0.00062 -0.00095 3.14016 D3 -3.13957 0.00000 0.00089 0.00037 0.00126 -3.13830 D4 -0.00107 0.00000 -0.00027 -0.00004 -0.00031 -0.00138 D5 -0.00070 0.00002 0.00028 0.00158 0.00186 0.00117 D6 3.13910 0.00000 -0.00060 0.00058 -0.00002 3.13908 D7 3.14148 0.00001 0.00022 0.00100 0.00123 -3.14048 D8 -0.00192 -0.00001 -0.00065 -0.00000 -0.00066 -0.00257 D9 -0.00004 -0.00001 -0.00058 -0.00042 -0.00099 -0.00104 D10 3.13707 -0.00001 -0.00174 -0.00048 -0.00222 3.13485 D11 -3.13854 -0.00000 0.00058 -0.00001 0.00058 -3.13797 D12 -0.00143 -0.00000 -0.00058 -0.00007 -0.00065 -0.00207 D13 -0.00450 0.00000 -0.00080 -0.00030 -0.00111 -0.00560 D14 3.13017 0.00000 -0.00426 0.00057 -0.00370 3.12647 D15 3.14156 0.00000 0.00036 -0.00024 0.00011 -3.14152 D16 -0.00696 0.00000 -0.00311 0.00063 -0.00248 -0.00944 D17 0.00625 0.00002 0.00186 0.00160 0.00346 0.00972 D18 -3.13612 0.00002 0.00087 0.00103 0.00189 -3.13423 D19 -3.12836 0.00002 0.00535 0.00072 0.00607 -3.12229 D20 0.01245 0.00002 0.00435 0.00015 0.00450 0.01695 D21 -0.00368 -0.00003 -0.00161 -0.00225 -0.00385 -0.00753 D22 3.13970 -0.00001 -0.00074 -0.00125 -0.00198 3.13772 D23 3.13866 -0.00003 -0.00066 -0.00170 -0.00236 3.13630 D24 -0.00115 -0.00001 0.00021 -0.00070 -0.00049 -0.00164 D25 0.07253 0.00017 0.02692 0.00801 0.03493 0.10746 D26 -3.09071 0.00011 0.02553 0.00720 0.03274 -3.05797 D27 -3.06985 0.00018 0.02592 0.00743 0.03335 -3.03650 D28 0.05009 0.00011 0.02452 0.00663 0.03115 0.08125 D29 -3.11099 -0.00007 0.00041 -0.00094 -0.00053 -3.11152 D30 0.06013 -0.00006 0.00051 -0.00112 -0.00061 0.05952 D31 0.05287 -0.00000 0.00187 -0.00010 0.00177 0.05464 D32 -3.05920 0.00002 0.00197 -0.00027 0.00169 -3.05750 D33 0.40386 -0.00007 -0.05704 0.00659 -0.05045 0.35341 D34 -2.76619 -0.00010 -0.05708 0.00668 -0.05040 -2.81659 D35 -2.76619 -0.00010 -0.05708 0.00668 -0.05040 -2.81659 D36 0.34695 -0.00012 -0.05712 0.00676 -0.05036 0.29659 D37 -3.11099 -0.00007 0.00041 -0.00094 -0.00053 -3.11152 D38 0.05287 -0.00000 0.00187 -0.00010 0.00177 0.05464 D39 0.06013 -0.00006 0.00051 -0.00112 -0.00061 0.05952 D40 -3.05920 0.00002 0.00197 -0.00027 0.00169 -3.05750 D41 0.07253 0.00017 0.02692 0.00801 0.03493 0.10746 D42 -3.06985 0.00018 0.02592 0.00743 0.03335 -3.03650 D43 -3.09071 0.00011 0.02553 0.00720 0.03274 -3.05797 D44 0.05009 0.00011 0.02452 0.00663 0.03115 0.08125 D45 -3.13612 0.00002 0.00087 0.00103 0.00189 -3.13423 D46 0.01245 0.00002 0.00435 0.00015 0.00450 0.01695 D47 0.00625 0.00002 0.00186 0.00160 0.00346 0.00972 D48 -3.12836 0.00002 0.00535 0.00072 0.00607 -3.12229 D49 3.13866 -0.00003 -0.00066 -0.00170 -0.00236 3.13630 D50 -0.00115 -0.00001 0.00021 -0.00070 -0.00049 -0.00164 D51 -0.00368 -0.00003 -0.00161 -0.00225 -0.00385 -0.00753 D52 3.13970 -0.00001 -0.00074 -0.00125 -0.00198 3.13772 D53 -0.00450 0.00000 -0.00080 -0.00030 -0.00111 -0.00560 D54 3.14156 0.00000 0.00036 -0.00024 0.00011 -3.14152 D55 3.13017 0.00000 -0.00426 0.00057 -0.00370 3.12647 D56 -0.00696 0.00000 -0.00311 0.00063 -0.00248 -0.00944 D57 -0.00004 -0.00001 -0.00058 -0.00042 -0.00099 -0.00104 D58 -3.13854 -0.00000 0.00058 -0.00001 0.00058 -3.13797 D59 3.13707 -0.00001 -0.00174 -0.00048 -0.00222 3.13485 D60 -0.00143 -0.00000 -0.00058 -0.00007 -0.00065 -0.00207 D61 0.00261 -0.00000 0.00084 -0.00021 0.00062 0.00323 D62 -3.13957 0.00000 0.00089 0.00037 0.00126 -3.13830 D63 3.14111 -0.00001 -0.00033 -0.00062 -0.00095 3.14016 D64 -0.00107 0.00000 -0.00027 -0.00004 -0.00031 -0.00138 D65 -0.00070 0.00002 0.00028 0.00158 0.00186 0.00117 D66 3.13910 0.00000 -0.00060 0.00058 -0.00002 3.13908 D67 3.14148 0.00001 0.00022 0.00100 0.00123 -3.14048 D68 -0.00192 -0.00001 -0.00065 -0.00000 -0.00066 -0.00257 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.090744 0.001800 NO RMS Displacement 0.025026 0.001200 NO Predicted change in Energy=-4.377634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050713 -0.072830 0.101453 2 6 0 0.003444 -0.049412 1.495631 3 6 0 1.246591 0.014893 2.133365 4 6 0 2.420772 0.054064 1.388752 5 6 0 2.387040 0.023258 -0.020150 6 6 0 1.125887 -0.036221 -0.643841 7 1 0 1.075991 -0.057163 -1.730214 8 6 0 3.586236 0.052636 -0.859235 9 6 0 4.874180 -0.003908 -0.450294 10 6 0 6.051958 0.062297 -1.303519 11 6 0 6.102556 0.561569 -2.559463 12 6 0 7.263915 0.607943 -3.449458 13 6 0 8.502073 0.005804 -3.146995 14 6 0 9.573548 0.091111 -4.029802 15 6 0 9.440738 0.773497 -5.243460 16 6 0 8.220393 1.369421 -5.564159 17 6 0 7.148262 1.285885 -4.678301 18 1 0 6.200734 1.754870 -4.933991 19 1 0 8.102163 1.900223 -6.505203 20 1 0 10.279418 0.834718 -5.931552 21 1 0 10.518126 -0.381829 -3.773598 22 1 0 8.624723 -0.541418 -2.216949 23 1 0 5.196436 1.004115 -2.972472 24 1 0 6.968358 -0.310775 -0.848311 25 1 0 5.084174 -0.136813 0.610095 26 1 0 3.389766 0.105374 -1.929793 27 1 0 3.373648 0.118159 1.905857 28 1 0 1.299117 0.039933 3.218792 29 1 0 -0.911372 -0.076434 2.081281 30 1 0 -1.010002 -0.119609 -0.407338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395426 0.000000 3 C 2.412335 1.398662 0.000000 4 C 2.789530 2.421901 1.390929 0.000000 5 C 2.442675 2.825669 2.436867 1.409642 0.000000 6 C 1.393266 2.416070 2.780297 2.411703 1.408203 7 H 2.150514 3.399484 3.868014 3.398346 2.156302 8 C 3.763783 4.288614 3.798818 2.532144 1.463898 9 C 4.956182 5.245262 4.453656 3.066702 2.524208 10 C 6.263768 6.665752 5.908127 4.520387 3.883321 11 C 6.733918 7.349575 6.775093 5.422315 4.532433 12 C 8.159424 8.809113 8.229691 6.868122 5.990486 13 C 9.149249 9.684200 8.973534 7.586670 6.868122 14 C 10.474758 11.051564 10.359954 8.973534 8.229691 15 C 10.925749 11.625621 11.051564 9.684200 8.809113 16 C 10.128694 10.925749 10.474758 9.149249 8.159424 17 C 8.747422 9.536713 9.101864 7.789459 6.779515 18 H 8.232665 9.110537 8.804463 7.560287 6.456669 19 H 10.677557 11.550051 11.188306 9.899547 8.845424 20 H 11.997183 12.709854 12.137008 10.768221 9.894077 21 H 11.261077 11.765790 11.000498 9.612856 8.964765 22 H 8.992093 9.399563 8.583213 7.200325 6.637279 23 H 6.175873 6.931165 6.530652 5.256157 4.191777 24 H 7.087032 7.353394 6.460268 5.081151 4.667537 25 H 5.160414 5.158066 4.131636 2.781448 2.774412 26 H 3.999326 4.819198 4.594631 3.457502 2.158457 27 H 3.875384 3.399213 2.141681 1.086039 2.166081 28 H 3.398906 2.157785 1.086986 2.146476 3.416812 29 H 2.158811 1.086555 2.160522 3.405849 3.912221 30 H 1.086873 2.157149 3.400805 3.876378 3.422020 6 7 8 9 10 6 C 0.000000 7 H 1.087720 0.000000 8 C 2.471358 2.659322 0.000000 9 C 3.753426 4.008400 1.352489 0.000000 10 C 4.971022 4.995657 2.505447 1.455863 0.000000 11 C 5.366022 5.131943 3.079229 2.505447 1.352489 12 C 6.779515 6.456669 4.532433 3.883321 2.524208 13 C 7.789459 7.560287 5.422315 4.520387 3.066702 14 C 9.101864 8.804463 6.775093 5.908127 4.453656 15 C 9.536713 9.110537 7.349575 6.665752 5.245262 16 C 8.747422 8.232665 6.733918 6.263768 4.956182 17 C 7.368435 6.882403 5.366022 4.971022 3.753426 18 H 6.882403 6.309568 5.131943 4.995657 4.008400 19 H 9.315246 8.717739 7.462180 7.120920 5.885476 20 H 10.606864 10.156267 8.434378 7.743647 6.315595 21 H 9.906007 9.666165 7.532155 6.560587 5.123006 22 H 7.678700 7.579892 5.251917 4.180497 2.796059 23 H 4.803561 4.432560 2.822026 2.735204 2.098653 24 H 5.852491 5.963393 3.401607 2.153640 1.089122 25 H 4.153374 4.642082 2.106808 1.089122 2.153640 26 H 2.607464 2.328047 1.089714 2.098653 2.735204 27 H 3.402532 4.304763 2.774026 2.796059 4.180497 28 H 3.867266 4.954985 4.675616 5.123006 6.560587 29 H 3.402694 4.298543 5.375106 6.315595 7.743647 30 H 2.150560 2.470883 4.621611 5.885476 7.120920 11 12 13 14 15 11 C 0.000000 12 C 1.463898 0.000000 13 C 2.532144 1.409642 0.000000 14 C 3.798818 2.436867 1.390929 0.000000 15 C 4.288614 2.825669 2.421901 1.398662 0.000000 16 C 3.763783 2.442675 2.789530 2.412335 1.395426 17 C 2.471358 1.408203 2.411703 2.780297 2.416070 18 H 2.659322 2.156302 3.398346 3.868014 3.399484 19 H 4.621611 3.422020 3.876378 3.400805 2.157149 20 H 5.375106 3.912221 3.405849 2.160522 1.086555 21 H 4.675616 3.416812 2.146476 1.086986 2.157785 22 H 2.774026 2.166081 1.086039 2.141681 3.399213 23 H 1.089714 2.158457 3.457502 4.594631 4.819198 24 H 2.106808 2.774412 2.781448 4.131636 5.158066 25 H 3.401607 4.667537 5.081151 6.460268 7.353394 26 H 2.822026 4.191777 5.256157 6.530652 6.931165 27 H 5.251917 6.637279 7.200325 8.583213 9.399563 28 H 7.532155 8.964765 9.612856 11.000498 11.765790 29 H 8.434378 9.894077 10.768221 12.137008 12.709854 30 H 7.462180 8.845424 9.899547 11.188306 11.550051 16 17 18 19 20 16 C 0.000000 17 C 1.393266 0.000000 18 H 2.150514 1.087720 0.000000 19 H 1.086873 2.150560 2.470883 0.000000 20 H 2.158811 3.402694 4.298543 2.490947 0.000000 21 H 3.398906 3.867266 4.954985 4.301895 2.488721 22 H 3.875384 3.402532 4.304763 4.962237 4.293022 23 H 3.999326 2.607464 2.328047 4.661163 5.884008 24 H 5.160414 4.153374 4.642082 6.178548 6.173703 25 H 7.087032 5.852491 5.963393 7.992823 8.409968 26 H 6.175873 4.803561 4.432560 6.809005 8.000833 27 H 8.992093 7.678700 7.579892 9.812264 10.470343 28 H 11.261077 9.906007 9.666165 12.012418 12.845477 29 H 11.997183 10.606864 10.156267 12.604709 13.793820 30 H 10.677557 9.315246 8.717739 11.148777 12.604709 21 22 23 24 25 21 H 0.000000 22 H 2.456339 0.000000 23 H 5.557250 3.835705 0.000000 24 H 4.600348 2.160998 3.062793 0.000000 25 H 6.986030 4.548776 3.761530 2.389007 0.000000 26 H 7.379059 5.282573 2.271338 3.761530 3.062793 27 H 9.140556 6.708678 5.282573 4.548776 2.160998 28 H 11.578494 9.140556 7.379059 6.986030 4.600348 29 H 12.845477 10.470343 8.000833 8.409968 6.173703 30 H 12.012418 9.812264 6.809005 7.992823 6.178548 26 27 28 29 30 26 H 0.000000 27 H 3.835705 0.000000 28 H 5.557250 2.456339 0.000000 29 H 5.884008 4.293022 2.488721 0.000000 30 H 4.661163 4.962237 4.301895 2.490947 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 -0.085512 5.063625 1.360695 2 6 0 -0.531096 5.788497 0.254697 3 6 0 -0.811067 5.116086 -0.939343 4 6 0 -0.647097 3.737734 -1.028471 5 6 0 -0.190437 2.989183 0.075261 6 6 0 0.081055 3.683326 1.270039 7 1 0 0.430988 3.125206 2.135592 8 6 0 0.010954 1.539576 0.042427 9 6 0 -0.085512 0.722891 -1.031327 10 6 0 0.085512 -0.722891 -1.031327 11 6 0 -0.010954 -1.539576 0.042427 12 6 0 0.190437 -2.989183 0.075261 13 6 0 0.647097 -3.737734 -1.028471 14 6 0 0.811067 -5.116086 -0.939343 15 6 0 0.531096 -5.788497 0.254697 16 6 0 0.085512 -5.063625 1.360695 17 6 0 -0.081055 -3.683326 1.270039 18 1 0 -0.430988 -3.125206 2.135592 19 1 0 -0.132872 -5.572805 2.295755 20 1 0 0.663848 -6.864887 0.320767 21 1 0 1.164673 -5.670883 -1.804619 22 1 0 0.884367 -3.235658 -1.961800 23 1 0 -0.288912 -1.098305 0.999243 24 1 0 0.284283 -1.160182 -2.008800 25 1 0 -0.284283 1.160182 -2.008800 26 1 0 0.288912 1.098305 0.999243 27 1 0 -0.884367 3.235658 -1.961800 28 1 0 -1.164673 5.670883 -1.804619 29 1 0 -0.663848 6.864887 0.320767 30 1 0 0.132872 5.572805 2.295755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3146327 0.1531099 0.1450009 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 873.9657031332 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= 4.51D-04 NBF= 134 134 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 134 134 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133846/Gau-95017.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999946 -0.000000 0.000000 0.010351 Ang= 1.19 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (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) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) 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) = -618.111236944 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084975 -0.000000553 -0.000072291 2 6 -0.000000352 0.000010714 0.000060416 3 6 0.000001015 -0.000010537 -0.000015779 4 6 -0.000030765 0.000043559 0.000156954 5 6 0.000297572 -0.000058594 -0.000374748 6 6 -0.000187043 -0.000094410 0.000068465 7 1 0.000014863 0.000006551 -0.000005305 8 6 -0.000661055 0.000090195 0.000213172 9 6 0.000924731 -0.000059215 -0.000179669 10 6 -0.000453598 -0.000152418 0.000813593 11 6 0.000385683 0.000033502 -0.000583692 12 6 -0.000417312 0.000112381 0.000213635 13 6 0.000137566 -0.000091534 -0.000013251 14 6 -0.000011295 0.000015154 0.000001947 15 6 0.000050897 -0.000033419 0.000007594 16 6 -0.000092973 0.000004146 0.000061529 17 6 0.000152177 0.000110072 -0.000115379 18 1 -0.000011688 -0.000007977 0.000009577 19 1 0.000008371 0.000003153 -0.000003565 20 1 -0.000003573 0.000014225 0.000001436 21 1 -0.000001319 -0.000013359 -0.000011086 22 1 -0.000044461 0.000011189 0.000014937 23 1 0.000010028 -0.000106957 -0.000029336 24 1 0.000064446 -0.000046341 -0.000248664 25 1 -0.000229986 0.000120702 0.000025925 26 1 0.000002322 0.000101410 0.000045953 27 1 0.000024948 -0.000002424 -0.000041192 28 1 -0.000005477 0.000016412 0.000001942 29 1 -0.000001759 -0.000011830 -0.000008611 30 1 -0.000006938 -0.000003796 0.000005493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924731 RMS 0.000199461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438694 RMS 0.000092510 Search for a local minimum. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.32D-05 DEPred=-4.38D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 9.8057D-01 4.1755D-01 Trust test= 1.22D+00 RLast= 1.39D-01 DXMaxT set to 5.83D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00293 0.01268 0.01473 0.01754 0.01769 Eigenvalues --- 0.01990 0.01993 0.02004 0.02065 0.02067 Eigenvalues --- 0.02081 0.02086 0.02095 0.02126 0.02127 Eigenvalues --- 0.02133 0.02134 0.02135 0.02147 0.02147 Eigenvalues --- 0.02164 0.02165 0.02168 0.02169 0.02299 Eigenvalues --- 0.02695 0.03026 0.15995 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16069 Eigenvalues --- 0.16539 0.21844 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.22007 0.23464 0.23471 Eigenvalues --- 0.24064 0.25000 0.25532 0.34735 0.34810 Eigenvalues --- 0.34860 0.35062 0.35076 0.35077 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35272 0.36714 0.37341 0.41103 Eigenvalues --- 0.41125 0.41550 0.41640 0.41659 0.44846 Eigenvalues --- 0.44874 0.45287 0.45314 0.46348 0.46365 Eigenvalues --- 0.47005 0.47010 0.54149 0.59621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.47176235D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80161 -1.06518 0.20792 0.05565 Iteration 1 RMS(Cart)= 0.01654798 RMS(Int)= 0.00005951 Iteration 2 RMS(Cart)= 0.00012018 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 1.16D-09 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63697 0.00005 0.00017 -0.00004 0.00014 2.63711 R2 2.63289 -0.00007 -0.00014 -0.00009 -0.00022 2.63267 R3 2.05389 0.00000 -0.00001 0.00002 0.00001 2.05390 R4 2.64309 -0.00001 -0.00008 0.00003 -0.00005 2.64303 R5 2.05329 -0.00000 -0.00000 -0.00001 -0.00001 2.05328 R6 2.62847 -0.00001 0.00002 -0.00004 -0.00002 2.62846 R7 2.05411 0.00000 0.00003 -0.00002 0.00001 2.05411 R8 2.66384 0.00011 0.00037 0.00001 0.00038 2.66422 R9 2.05232 0.00000 -0.00005 0.00004 -0.00001 2.05231 R10 2.66112 0.00008 0.00024 0.00001 0.00026 2.66138 R11 2.76637 -0.00028 -0.00096 -0.00004 -0.00100 2.76536 R12 2.05549 0.00000 0.00001 0.00001 0.00002 2.05551 R13 2.55583 0.00044 0.00150 -0.00063 0.00087 2.55670 R14 2.05926 -0.00004 -0.00058 0.00056 -0.00002 2.05925 R15 2.75118 -0.00026 0.00091 -0.00230 -0.00139 2.74979 R16 2.05814 -0.00003 -0.00051 0.00038 -0.00012 2.05802 R17 2.55583 0.00044 0.00150 -0.00063 0.00087 2.55670 R18 2.05814 -0.00003 -0.00051 0.00038 -0.00012 2.05802 R19 2.76637 -0.00028 -0.00096 -0.00004 -0.00100 2.76536 R20 2.05926 -0.00004 -0.00058 0.00056 -0.00002 2.05925 R21 2.66384 0.00011 0.00037 0.00001 0.00038 2.66422 R22 2.66112 0.00008 0.00024 0.00001 0.00026 2.66138 R23 2.62847 -0.00001 0.00002 -0.00004 -0.00002 2.62846 R24 2.05232 0.00000 -0.00005 0.00004 -0.00001 2.05231 R25 2.64309 -0.00001 -0.00008 0.00003 -0.00005 2.64303 R26 2.05411 0.00000 0.00003 -0.00002 0.00001 2.05411 R27 2.63697 0.00005 0.00017 -0.00004 0.00014 2.63711 R28 2.05329 -0.00000 -0.00000 -0.00001 -0.00001 2.05328 R29 2.63289 -0.00007 -0.00014 -0.00009 -0.00022 2.63267 R30 2.05389 0.00000 -0.00001 0.00002 0.00001 2.05390 R31 2.05549 0.00000 0.00001 0.00001 0.00002 2.05551 A1 2.09582 0.00003 0.00014 0.00000 0.00014 2.09596 A2 2.09749 -0.00002 -0.00010 -0.00004 -0.00014 2.09735 A3 2.08987 -0.00001 -0.00004 0.00004 -0.00000 2.08987 A4 2.08383 0.00000 0.00001 -0.00002 -0.00001 2.08381 A5 2.10067 -0.00001 0.00003 -0.00011 -0.00007 2.10059 A6 2.09868 0.00001 -0.00004 0.00013 0.00008 2.09877 A7 2.10309 -0.00001 -0.00007 0.00001 -0.00006 2.10303 A8 2.09360 -0.00000 -0.00005 0.00003 -0.00002 2.09358 A9 2.08648 0.00001 0.00012 -0.00005 0.00008 2.08655 A10 2.11092 0.00002 0.00012 0.00001 0.00013 2.11105 A11 2.07994 0.00004 0.00022 0.00017 0.00039 2.08034 A12 2.09229 -0.00006 -0.00035 -0.00019 -0.00054 2.09175 A13 2.05445 -0.00004 -0.00017 -0.00004 -0.00021 2.05424 A14 2.15657 -0.00012 -0.00053 -0.00007 -0.00060 2.15597 A15 2.07216 0.00016 0.00069 0.00012 0.00081 2.07297 A16 2.11823 0.00000 -0.00005 0.00005 0.00000 2.11823 A17 2.08865 0.00001 0.00011 0.00002 0.00014 2.08879 A18 2.07630 -0.00002 -0.00006 -0.00007 -0.00014 2.07616 A19 2.22174 -0.00007 -0.00074 -0.00031 -0.00105 2.22069 A20 2.00026 0.00003 -0.00083 0.00100 0.00017 2.00043 A21 2.06095 0.00004 0.00153 -0.00072 0.00082 2.06176 A22 2.20344 0.00021 0.00532 -0.00286 0.00245 2.20589 A23 2.07498 -0.00034 -0.00426 0.00123 -0.00302 2.07196 A24 2.00443 0.00013 -0.00107 0.00164 0.00057 2.00500 A25 2.20344 0.00021 0.00532 -0.00286 0.00245 2.20589 A26 2.00443 0.00013 -0.00107 0.00164 0.00057 2.00500 A27 2.07498 -0.00034 -0.00426 0.00123 -0.00302 2.07196 A28 2.22174 -0.00007 -0.00074 -0.00031 -0.00105 2.22069 A29 2.06095 0.00004 0.00153 -0.00072 0.00082 2.06176 A30 2.00026 0.00003 -0.00083 0.00100 0.00017 2.00043 A31 2.15657 -0.00012 -0.00053 -0.00007 -0.00060 2.15597 A32 2.07216 0.00016 0.00069 0.00012 0.00081 2.07297 A33 2.05445 -0.00004 -0.00017 -0.00004 -0.00021 2.05424 A34 2.11092 0.00002 0.00012 0.00001 0.00013 2.11105 A35 2.09229 -0.00006 -0.00035 -0.00019 -0.00054 2.09175 A36 2.07994 0.00004 0.00022 0.00017 0.00039 2.08034 A37 2.10309 -0.00001 -0.00007 0.00001 -0.00006 2.10303 A38 2.08648 0.00001 0.00012 -0.00005 0.00008 2.08655 A39 2.09360 -0.00000 -0.00005 0.00003 -0.00002 2.09358 A40 2.08383 0.00000 0.00001 -0.00002 -0.00001 2.08381 A41 2.09868 0.00001 -0.00004 0.00013 0.00008 2.09877 A42 2.10067 -0.00001 0.00003 -0.00011 -0.00007 2.10059 A43 2.09582 0.00003 0.00014 0.00000 0.00014 2.09596 A44 2.09749 -0.00002 -0.00010 -0.00004 -0.00014 2.09735 A45 2.08987 -0.00001 -0.00004 0.00004 -0.00000 2.08987 A46 2.11823 0.00000 -0.00005 0.00005 0.00000 2.11823 A47 2.07630 -0.00002 -0.00006 -0.00007 -0.00014 2.07616 A48 2.08865 0.00001 0.00011 0.00002 0.00014 2.08879 D1 0.00323 -0.00000 0.00012 0.00004 0.00016 0.00339 D2 3.14016 0.00000 -0.00059 0.00050 -0.00009 3.14007 D3 -3.13830 -0.00000 0.00059 -0.00040 0.00019 -3.13812 D4 -0.00138 0.00000 -0.00012 0.00006 -0.00006 -0.00144 D5 0.00117 0.00000 0.00134 -0.00086 0.00048 0.00165 D6 3.13908 0.00000 0.00019 -0.00018 0.00000 3.13908 D7 -3.14048 0.00000 0.00087 -0.00042 0.00045 -3.14004 D8 -0.00257 0.00000 -0.00028 0.00025 -0.00003 -0.00260 D9 -0.00104 -0.00000 -0.00054 0.00007 -0.00047 -0.00150 D10 3.13485 -0.00000 -0.00098 -0.00011 -0.00109 3.13376 D11 -3.13797 -0.00001 0.00017 -0.00039 -0.00022 -3.13819 D12 -0.00207 -0.00001 -0.00028 -0.00057 -0.00085 -0.00292 D13 -0.00560 0.00001 -0.00049 0.00064 0.00015 -0.00545 D14 3.12647 0.00001 -0.00108 -0.00004 -0.00113 3.12535 D15 -3.14152 0.00001 -0.00005 0.00082 0.00078 -3.14074 D16 -0.00944 0.00001 -0.00064 0.00014 -0.00050 -0.00994 D17 0.00972 -0.00001 0.00188 -0.00141 0.00046 0.01018 D18 -3.13423 0.00001 0.00124 0.00006 0.00130 -3.13292 D19 -3.12229 -0.00001 0.00247 -0.00073 0.00174 -3.12054 D20 0.01695 0.00001 0.00184 0.00075 0.00259 0.01954 D21 -0.00753 0.00000 -0.00231 0.00153 -0.00078 -0.00831 D22 3.13772 0.00001 -0.00116 0.00085 -0.00031 3.13741 D23 3.13630 -0.00002 -0.00170 0.00013 -0.00158 3.13472 D24 -0.00164 -0.00001 -0.00055 -0.00055 -0.00110 -0.00274 D25 0.10746 0.00010 0.01706 0.00306 0.02012 0.12758 D26 -3.05797 0.00004 0.01527 0.00146 0.01674 -3.04123 D27 -3.03650 0.00012 0.01642 0.00455 0.02097 -3.01554 D28 0.08125 0.00006 0.01463 0.00295 0.01758 0.09883 D29 -3.11152 -0.00010 -0.00096 -0.00373 -0.00470 -3.11622 D30 0.05952 -0.00010 -0.00067 -0.00413 -0.00479 0.05473 D31 0.05464 -0.00004 0.00090 -0.00210 -0.00120 0.05345 D32 -3.05750 -0.00004 0.00120 -0.00250 -0.00130 -3.05880 D33 0.35341 0.00006 -0.01599 0.00304 -0.01295 0.34045 D34 -2.81659 0.00005 -0.01633 0.00342 -0.01292 -2.82951 D35 -2.81659 0.00005 -0.01633 0.00342 -0.01292 -2.82951 D36 0.29659 0.00004 -0.01668 0.00380 -0.01288 0.28371 D37 -3.11152 -0.00010 -0.00096 -0.00373 -0.00470 -3.11622 D38 0.05464 -0.00004 0.00090 -0.00210 -0.00120 0.05345 D39 0.05952 -0.00010 -0.00067 -0.00413 -0.00479 0.05473 D40 -3.05750 -0.00004 0.00120 -0.00250 -0.00130 -3.05880 D41 0.10746 0.00010 0.01706 0.00306 0.02012 0.12758 D42 -3.03650 0.00012 0.01642 0.00455 0.02097 -3.01554 D43 -3.05797 0.00004 0.01527 0.00146 0.01674 -3.04123 D44 0.08125 0.00006 0.01463 0.00295 0.01758 0.09883 D45 -3.13423 0.00001 0.00124 0.00006 0.00130 -3.13292 D46 0.01695 0.00001 0.00184 0.00075 0.00259 0.01954 D47 0.00972 -0.00001 0.00188 -0.00141 0.00046 0.01018 D48 -3.12229 -0.00001 0.00247 -0.00073 0.00174 -3.12054 D49 3.13630 -0.00002 -0.00170 0.00013 -0.00158 3.13472 D50 -0.00164 -0.00001 -0.00055 -0.00055 -0.00110 -0.00274 D51 -0.00753 0.00000 -0.00231 0.00153 -0.00078 -0.00831 D52 3.13772 0.00001 -0.00116 0.00085 -0.00031 3.13741 D53 -0.00560 0.00001 -0.00049 0.00064 0.00015 -0.00545 D54 -3.14152 0.00001 -0.00005 0.00082 0.00078 -3.14074 D55 3.12647 0.00001 -0.00108 -0.00004 -0.00113 3.12535 D56 -0.00944 0.00001 -0.00064 0.00014 -0.00050 -0.00994 D57 -0.00104 -0.00000 -0.00054 0.00007 -0.00047 -0.00150 D58 -3.13797 -0.00001 0.00017 -0.00039 -0.00022 -3.13819 D59 3.13485 -0.00000 -0.00098 -0.00011 -0.00109 3.13376 D60 -0.00207 -0.00001 -0.00028 -0.00057 -0.00085 -0.00292 D61 0.00323 -0.00000 0.00012 0.00004 0.00016 0.00339 D62 -3.13830 -0.00000 0.00059 -0.00040 0.00019 -3.13812 D63 3.14016 0.00000 -0.00059 0.00050 -0.00009 3.14007 D64 -0.00138 0.00000 -0.00012 0.00006 -0.00006 -0.00144 D65 0.00117 0.00000 0.00134 -0.00086 0.00048 0.00165 D66 3.13908 0.00000 0.00019 -0.00018 0.00000 3.13908 D67 -3.14048 0.00000 0.00087 -0.00042 0.00045 -3.14004 D68 -0.00257 0.00000 -0.00028 0.00025 -0.00003 -0.00260 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.058742 0.001800 NO RMS Displacement 0.016518 0.001200 NO Predicted change in Energy=-6.795172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053109 -0.090550 0.111247 2 6 0 0.006382 -0.057035 1.505075 3 6 0 1.251309 0.024666 2.137260 4 6 0 2.421991 0.070500 1.387554 5 6 0 2.383045 0.029316 -0.021149 6 6 0 1.119848 -0.046893 -0.639168 7 1 0 1.065814 -0.075778 -1.725171 8 6 0 3.578722 0.063395 -0.864142 9 6 0 4.868044 -0.000459 -0.459125 10 6 0 6.045102 0.064684 -1.312168 11 6 0 6.097488 0.556462 -2.571485 12 6 0 7.262558 0.604290 -3.455661 13 6 0 8.495692 -0.008313 -3.152744 14 6 0 9.572527 0.079676 -4.028722 15 6 0 9.450461 0.775432 -5.235867 16 6 0 8.235234 1.381551 -5.557210 17 6 0 7.157648 1.295053 -4.678469 18 1 0 6.214210 1.772003 -4.934594 19 1 0 8.125423 1.922641 -6.493409 20 1 0 10.293266 0.838983 -5.918678 21 1 0 10.512676 -0.402075 -3.772629 22 1 0 8.609168 -0.566697 -2.228188 23 1 0 5.191443 0.993467 -2.990494 24 1 0 6.962901 -0.302729 -0.855332 25 1 0 5.077336 -0.139335 0.600572 26 1 0 3.378519 0.123317 -1.933622 27 1 0 3.376374 0.149200 1.899835 28 1 0 1.307852 0.058703 3.222244 29 1 0 -0.905796 -0.089423 2.094542 30 1 0 -1.013969 -0.150694 -0.393171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395500 0.000000 3 C 2.412366 1.398633 0.000000 4 C 2.789448 2.421827 1.390919 0.000000 5 C 2.442692 2.825835 2.437125 1.409844 0.000000 6 C 1.393147 2.416131 2.780460 2.411838 1.408340 7 H 2.150498 3.399594 3.868187 3.398481 2.156347 8 C 3.763680 4.288276 3.798258 2.531445 1.463367 9 C 4.954916 5.243763 4.452260 3.065687 2.523476 10 C 6.264055 6.664669 5.905981 4.518348 3.883123 11 C 6.741329 7.355018 6.777944 5.423968 4.536428 12 C 8.168514 8.814666 8.231150 6.868242 5.994674 13 C 9.151087 9.683286 8.970301 7.583558 6.868242 14 C 10.479562 11.052273 10.356883 8.970301 8.231150 15 C 10.938894 11.632882 11.052273 9.683286 8.814666 16 C 10.148652 10.938894 10.479562 9.151087 8.168514 17 C 8.766773 9.550130 9.107848 7.792472 6.788929 18 H 8.258869 9.129723 8.814459 7.566082 6.469677 19 H 10.703402 11.567787 11.195722 9.902987 8.857185 20 H 12.011308 12.717506 12.137472 10.767013 9.899899 21 H 11.261321 11.762458 10.994626 9.607809 8.963850 22 H 8.985250 9.391748 8.575834 7.194496 6.632561 23 H 6.188798 6.942518 6.538890 5.262037 4.199249 24 H 7.085456 7.350173 6.456398 5.078356 4.667033 25 H 5.153959 5.151648 4.126353 2.777450 2.770232 26 H 4.000413 4.819593 4.594217 3.456580 2.158091 27 H 3.875292 3.399297 2.141911 1.086035 2.165931 28 H 3.398940 2.157751 1.086990 2.146516 3.417090 29 H 2.158827 1.086549 2.160543 3.405815 3.912381 30 H 1.086879 2.157134 3.400781 3.876304 3.422061 6 7 8 9 10 6 C 0.000000 7 H 1.087730 0.000000 8 C 2.471607 2.659971 0.000000 9 C 3.752806 4.008179 1.352948 0.000000 10 C 4.972274 4.998360 2.506742 1.455126 0.000000 11 C 5.373526 5.141373 3.082582 2.506742 1.352948 12 C 6.788929 6.469677 4.536428 3.883123 2.523476 13 C 7.792472 7.566082 5.423968 4.518348 3.065687 14 C 9.107848 8.814459 6.777944 5.905981 4.452260 15 C 9.550130 9.129723 7.355018 6.664669 5.243763 16 C 8.766773 8.258869 6.741329 6.264055 4.954916 17 C 7.387273 6.907358 5.373526 4.972274 3.752806 18 H 6.907358 6.341977 5.141373 4.998360 4.008179 19 H 9.339662 8.750306 7.471140 7.121897 5.884301 20 H 10.621186 10.176844 8.440081 7.742378 6.313982 21 H 9.908075 9.671698 7.533636 6.557627 5.121616 22 H 7.673663 7.576029 5.250050 4.176867 2.795026 23 H 4.815493 4.445800 2.826176 2.738668 2.099559 24 H 5.852644 5.965212 3.403937 2.153316 1.089058 25 H 4.148158 4.637394 2.105310 1.089058 2.153316 26 H 2.608865 2.330600 1.089706 2.099559 2.738668 27 H 3.402485 4.304646 2.772702 2.795026 4.176867 28 H 3.867428 4.955157 4.674979 5.121616 6.557627 29 H 3.402678 4.298563 5.374763 6.313982 7.742378 30 H 2.150456 2.470897 4.621738 5.884301 7.121897 11 12 13 14 15 11 C 0.000000 12 C 1.463367 0.000000 13 C 2.531445 1.409844 0.000000 14 C 3.798258 2.437125 1.390919 0.000000 15 C 4.288276 2.825835 2.421827 1.398633 0.000000 16 C 3.763680 2.442692 2.789448 2.412366 1.395500 17 C 2.471607 1.408340 2.411838 2.780460 2.416131 18 H 2.659971 2.156347 3.398481 3.868187 3.399594 19 H 4.621738 3.422061 3.876304 3.400781 2.157134 20 H 5.374763 3.912381 3.405815 2.160543 1.086549 21 H 4.674979 3.417090 2.146516 1.086990 2.157751 22 H 2.772702 2.165931 1.086035 2.141911 3.399297 23 H 1.089706 2.158091 3.456580 4.594217 4.819593 24 H 2.105310 2.770232 2.777450 4.126353 5.151648 25 H 3.403937 4.667033 5.078356 6.456398 7.350173 26 H 2.826176 4.199249 5.262037 6.538890 6.942518 27 H 5.250050 6.632561 7.194496 8.575834 9.391748 28 H 7.533636 8.963850 9.607809 10.994626 11.762458 29 H 8.440081 9.899899 10.767013 12.137472 12.717506 30 H 7.471140 8.857185 9.902987 11.195722 11.567787 16 17 18 19 20 16 C 0.000000 17 C 1.393147 0.000000 18 H 2.150498 1.087730 0.000000 19 H 1.086879 2.150456 2.470897 0.000000 20 H 2.158827 3.402678 4.298563 2.490818 0.000000 21 H 3.398940 3.867428 4.955157 4.301851 2.488753 22 H 3.875292 3.402485 4.304646 4.962149 4.293232 23 H 4.000413 2.608865 2.330600 4.662834 5.884448 24 H 5.153959 4.148158 4.637394 6.171843 6.167034 25 H 7.085456 5.852644 5.965212 7.991693 8.406167 26 H 6.188798 4.815493 4.445800 6.823659 8.012900 27 H 8.985250 7.673663 7.576029 9.805361 10.461756 28 H 11.261321 9.908075 9.671698 12.014469 12.841455 29 H 12.011308 10.621186 10.176844 12.623955 13.801907 30 H 10.703402 9.339662 8.750306 11.182133 12.623955 21 22 23 24 25 21 H 0.000000 22 H 2.456774 0.000000 23 H 5.556509 3.833545 0.000000 24 H 4.595802 2.159770 3.062205 0.000000 25 H 6.981177 4.545146 3.767229 2.387825 0.000000 26 H 7.386080 5.284182 2.271746 3.767229 3.062205 27 H 9.132773 6.703373 5.284182 4.545146 2.159770 28 H 11.570192 9.132773 7.386080 6.981177 4.595802 29 H 12.841455 10.461756 8.012900 8.406167 6.167034 30 H 12.014469 9.805361 6.823659 7.991693 6.171843 26 27 28 29 30 26 H 0.000000 27 H 3.833545 0.000000 28 H 5.556509 2.456774 0.000000 29 H 5.884448 4.293232 2.488753 0.000000 30 H 4.662834 4.962149 4.301851 2.490818 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 -0.082187 5.073660 1.349585 2 6 0 -0.538902 5.791422 0.243399 3 6 0 -0.832379 5.111106 -0.942863 4 6 0 -0.670251 3.732071 -1.024301 5 6 0 -0.202098 2.990516 0.079596 6 6 0 0.082187 3.692722 1.266823 7 1 0 0.440822 3.140198 2.132418 8 6 0 -0.000889 1.541291 0.053035 9 6 0 -0.087513 0.722281 -1.020365 10 6 0 0.087513 -0.722281 -1.020365 11 6 0 0.000889 -1.541291 0.053035 12 6 0 0.202098 -2.990516 0.079596 13 6 0 0.670251 -3.732071 -1.024301 14 6 0 0.832379 -5.111106 -0.942863 15 6 0 0.538902 -5.791422 0.243399 16 6 0 0.082187 -5.073660 1.349585 17 6 0 -0.082187 -3.692722 1.266823 18 1 0 -0.440822 -3.140198 2.132418 19 1 0 -0.146559 -5.589145 2.278701 20 1 0 0.670010 -6.868351 0.303601 21 1 0 1.195659 -5.660189 -1.807780 22 1 0 0.918939 -3.223252 -1.950978 23 1 0 -0.270893 -1.103098 1.013024 24 1 0 0.281290 -1.160303 -1.998441 25 1 0 -0.281290 1.160303 -1.998441 26 1 0 0.270893 1.103098 1.013024 27 1 0 -0.918939 3.223252 -1.950978 28 1 0 -1.195659 5.660189 -1.807780 29 1 0 -0.670010 6.868351 0.303601 30 1 0 0.146559 5.589145 2.278701 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3239854 0.1528590 0.1448968 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 873.8714030571 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= 4.51D-04 NBF= 134 134 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 134 134 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133846/Gau-95017.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 -0.001092 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (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) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) 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) = -618.111247691 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008599 -0.000013061 -0.000007254 2 6 0.000002350 0.000000591 0.000010885 3 6 0.000001519 -0.000012262 -0.000005357 4 6 -0.000011091 0.000049536 0.000014111 5 6 0.000007747 -0.000047775 -0.000026025 6 6 -0.000017259 0.000003996 0.000011645 7 1 0.000003895 0.000005465 -0.000002384 8 6 -0.000117431 -0.000040189 -0.000049749 9 6 0.000190767 -0.000025656 0.000011138 10 6 -0.000046503 -0.000039147 0.000182973 11 6 0.000007003 0.000089793 -0.000098834 12 6 -0.000011604 0.000049507 0.000020834 13 6 0.000001559 -0.000045254 -0.000026936 14 6 -0.000001639 0.000012316 0.000005195 15 6 0.000008758 -0.000005581 0.000004062 16 6 -0.000005474 0.000011658 0.000011458 17 6 0.000015011 -0.000002986 -0.000014669 18 1 -0.000005068 -0.000004938 0.000000805 19 1 0.000003243 0.000002462 -0.000000260 20 1 -0.000003249 -0.000000345 -0.000003048 21 1 -0.000000834 -0.000001907 0.000000759 22 1 -0.000011462 -0.000011904 -0.000002667 23 1 -0.000002912 -0.000030778 0.000007187 24 1 -0.000000320 -0.000042297 -0.000053580 25 1 -0.000035145 0.000058228 0.000005862 26 1 0.000016579 0.000024639 0.000011202 27 1 0.000005019 0.000014799 -0.000006002 28 1 0.000001528 0.000001596 0.000000174 29 1 -0.000001529 0.000002491 -0.000003380 30 1 -0.000002057 -0.000002994 0.000001857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190767 RMS 0.000038856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111922 RMS 0.000023891 Search for a local minimum. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.07D-05 DEPred=-6.80D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-02 DXNew= 9.8057D-01 1.8290D-01 Trust test= 1.58D+00 RLast= 6.10D-02 DXMaxT set to 5.83D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00274 0.01215 0.01268 0.01754 0.01773 Eigenvalues --- 0.01981 0.01993 0.02005 0.02064 0.02067 Eigenvalues --- 0.02082 0.02087 0.02092 0.02126 0.02127 Eigenvalues --- 0.02133 0.02134 0.02134 0.02147 0.02147 Eigenvalues --- 0.02164 0.02164 0.02168 0.02169 0.02310 Eigenvalues --- 0.02695 0.03001 0.15629 0.15996 0.15997 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16250 0.21846 0.21999 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.22002 0.23456 0.23464 Eigenvalues --- 0.24482 0.25000 0.25372 0.34735 0.34810 Eigenvalues --- 0.34860 0.35058 0.35076 0.35077 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35273 0.36714 0.36923 0.40870 Eigenvalues --- 0.41104 0.41455 0.41640 0.41662 0.44846 Eigenvalues --- 0.44876 0.45287 0.45298 0.46344 0.46348 Eigenvalues --- 0.46997 0.47005 0.54149 0.57823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.21471608D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26110 0.10256 -0.65524 0.28563 0.00596 Iteration 1 RMS(Cart)= 0.00934820 RMS(Int)= 0.00002402 Iteration 2 RMS(Cart)= 0.00003991 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 6.36D-10 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63711 0.00001 0.00012 -0.00008 0.00004 2.63715 R2 2.63267 -0.00000 -0.00014 0.00007 -0.00006 2.63260 R3 2.05390 0.00000 -0.00000 0.00001 0.00001 2.05391 R4 2.64303 -0.00000 -0.00007 0.00005 -0.00002 2.64302 R5 2.05328 -0.00000 -0.00001 0.00000 -0.00001 2.05328 R6 2.62846 -0.00001 -0.00000 -0.00002 -0.00002 2.62844 R7 2.05411 0.00000 0.00002 -0.00002 0.00000 2.05411 R8 2.66422 0.00001 0.00035 -0.00024 0.00011 2.66432 R9 2.05231 0.00000 -0.00003 0.00004 0.00001 2.05232 R10 2.66138 0.00000 0.00015 -0.00009 0.00006 2.66143 R11 2.76536 -0.00001 -0.00072 0.00050 -0.00022 2.76514 R12 2.05551 0.00000 0.00002 -0.00001 0.00001 2.05552 R13 2.55670 0.00011 0.00090 -0.00059 0.00032 2.55702 R14 2.05925 -0.00001 -0.00033 0.00033 -0.00000 2.05924 R15 2.74979 -0.00006 0.00054 -0.00108 -0.00054 2.74925 R16 2.05802 -0.00001 -0.00022 0.00021 -0.00001 2.05801 R17 2.55670 0.00011 0.00090 -0.00059 0.00032 2.55702 R18 2.05802 -0.00001 -0.00022 0.00021 -0.00001 2.05801 R19 2.76536 -0.00001 -0.00072 0.00050 -0.00022 2.76514 R20 2.05925 -0.00001 -0.00033 0.00033 -0.00000 2.05924 R21 2.66422 0.00001 0.00035 -0.00024 0.00011 2.66432 R22 2.66138 0.00000 0.00015 -0.00009 0.00006 2.66143 R23 2.62846 -0.00001 -0.00000 -0.00002 -0.00002 2.62844 R24 2.05231 0.00000 -0.00003 0.00004 0.00001 2.05232 R25 2.64303 -0.00000 -0.00007 0.00005 -0.00002 2.64302 R26 2.05411 0.00000 0.00002 -0.00002 0.00000 2.05411 R27 2.63711 0.00001 0.00012 -0.00008 0.00004 2.63715 R28 2.05328 -0.00000 -0.00001 0.00000 -0.00001 2.05328 R29 2.63267 -0.00000 -0.00014 0.00007 -0.00006 2.63260 R30 2.05390 0.00000 -0.00000 0.00001 0.00001 2.05391 R31 2.05551 0.00000 0.00002 -0.00001 0.00001 2.05552 A1 2.09596 0.00000 0.00015 -0.00010 0.00005 2.09601 A2 2.09735 -0.00000 -0.00011 0.00005 -0.00006 2.09730 A3 2.08987 0.00000 -0.00003 0.00005 0.00001 2.08988 A4 2.08381 -0.00000 -0.00002 0.00001 -0.00001 2.08380 A5 2.10059 -0.00000 -0.00000 -0.00004 -0.00004 2.10055 A6 2.09877 0.00000 0.00002 0.00003 0.00005 2.09882 A7 2.10303 -0.00000 -0.00008 0.00006 -0.00002 2.10301 A8 2.09358 0.00000 -0.00003 0.00004 0.00001 2.09360 A9 2.08655 -0.00000 0.00011 -0.00010 0.00001 2.08656 A10 2.11105 0.00000 0.00016 -0.00011 0.00005 2.11110 A11 2.08034 0.00001 0.00017 -0.00004 0.00013 2.08047 A12 2.09175 -0.00001 -0.00034 0.00015 -0.00019 2.09156 A13 2.05424 -0.00000 -0.00021 0.00014 -0.00008 2.05416 A14 2.15597 -0.00002 -0.00034 0.00014 -0.00020 2.15578 A15 2.07297 0.00002 0.00055 -0.00028 0.00027 2.07324 A16 2.11823 -0.00000 -0.00000 0.00000 0.00000 2.11823 A17 2.08879 0.00000 0.00011 -0.00005 0.00006 2.08885 A18 2.07616 -0.00000 -0.00011 0.00005 -0.00007 2.07609 A19 2.22069 -0.00000 -0.00032 0.00009 -0.00023 2.22046 A20 2.00043 0.00002 -0.00012 0.00036 0.00024 2.00067 A21 2.06176 -0.00001 0.00041 -0.00045 -0.00004 2.06173 A22 2.20589 -0.00006 0.00266 -0.00264 0.00002 2.20592 A23 2.07196 -0.00001 -0.00293 0.00225 -0.00068 2.07128 A24 2.00500 0.00007 0.00028 0.00038 0.00066 2.00566 A25 2.20589 -0.00006 0.00266 -0.00264 0.00002 2.20592 A26 2.00500 0.00007 0.00028 0.00038 0.00066 2.00566 A27 2.07196 -0.00001 -0.00293 0.00225 -0.00068 2.07128 A28 2.22069 -0.00000 -0.00032 0.00009 -0.00023 2.22046 A29 2.06176 -0.00001 0.00041 -0.00045 -0.00004 2.06173 A30 2.00043 0.00002 -0.00012 0.00036 0.00024 2.00067 A31 2.15597 -0.00002 -0.00034 0.00014 -0.00020 2.15578 A32 2.07297 0.00002 0.00055 -0.00028 0.00027 2.07324 A33 2.05424 -0.00000 -0.00021 0.00014 -0.00008 2.05416 A34 2.11105 0.00000 0.00016 -0.00011 0.00005 2.11110 A35 2.09175 -0.00001 -0.00034 0.00015 -0.00019 2.09156 A36 2.08034 0.00001 0.00017 -0.00004 0.00013 2.08047 A37 2.10303 -0.00000 -0.00008 0.00006 -0.00002 2.10301 A38 2.08655 -0.00000 0.00011 -0.00010 0.00001 2.08656 A39 2.09358 0.00000 -0.00003 0.00004 0.00001 2.09360 A40 2.08381 -0.00000 -0.00002 0.00001 -0.00001 2.08380 A41 2.09877 0.00000 0.00002 0.00003 0.00005 2.09882 A42 2.10059 -0.00000 -0.00000 -0.00004 -0.00004 2.10055 A43 2.09596 0.00000 0.00015 -0.00010 0.00005 2.09601 A44 2.09735 -0.00000 -0.00011 0.00005 -0.00006 2.09730 A45 2.08987 0.00000 -0.00003 0.00005 0.00001 2.08988 A46 2.11823 -0.00000 -0.00000 0.00000 0.00000 2.11823 A47 2.07616 -0.00000 -0.00011 0.00005 -0.00007 2.07609 A48 2.08879 0.00000 0.00011 -0.00005 0.00006 2.08885 D1 0.00339 0.00000 -0.00008 0.00014 0.00006 0.00345 D2 3.14007 -0.00000 -0.00024 0.00010 -0.00014 3.13993 D3 -3.13812 0.00000 0.00014 -0.00001 0.00013 -3.13799 D4 -0.00144 -0.00000 -0.00002 -0.00005 -0.00007 -0.00151 D5 0.00165 0.00001 0.00069 -0.00022 0.00047 0.00212 D6 3.13908 0.00000 0.00025 -0.00018 0.00008 3.13916 D7 -3.14004 0.00001 0.00047 -0.00007 0.00041 -3.13963 D8 -0.00260 -0.00000 0.00003 -0.00003 0.00001 -0.00259 D9 -0.00150 -0.00000 -0.00024 0.00002 -0.00022 -0.00172 D10 3.13376 -0.00001 -0.00037 -0.00010 -0.00047 3.13329 D11 -3.13819 0.00000 -0.00009 0.00006 -0.00003 -3.13821 D12 -0.00292 -0.00000 -0.00021 -0.00007 -0.00028 -0.00320 D13 -0.00545 -0.00000 -0.00003 -0.00011 -0.00015 -0.00560 D14 3.12535 -0.00000 0.00014 -0.00052 -0.00038 3.12496 D15 -3.14074 -0.00000 0.00009 0.00002 0.00011 -3.14063 D16 -0.00994 -0.00000 0.00027 -0.00040 -0.00013 -0.01008 D17 0.01018 0.00001 0.00062 0.00003 0.00065 0.01083 D18 -3.13292 0.00001 0.00065 -0.00015 0.00051 -3.13242 D19 -3.12054 0.00001 0.00044 0.00045 0.00089 -3.11966 D20 0.01954 0.00001 0.00047 0.00027 0.00074 0.02028 D21 -0.00831 -0.00002 -0.00094 0.00013 -0.00082 -0.00912 D22 3.13741 -0.00001 -0.00051 0.00009 -0.00042 3.13699 D23 3.13472 -0.00001 -0.00098 0.00030 -0.00068 3.13404 D24 -0.00274 -0.00000 -0.00054 0.00026 -0.00028 -0.00302 D25 0.12758 0.00005 0.00658 0.00069 0.00727 0.13485 D26 -3.04123 0.00004 0.00558 0.00078 0.00636 -3.03488 D27 -3.01554 0.00004 0.00662 0.00050 0.00712 -3.00841 D28 0.09883 0.00004 0.00562 0.00060 0.00621 0.10504 D29 -3.11622 0.00001 -0.00154 0.00080 -0.00074 -3.11695 D30 0.05473 0.00001 -0.00169 0.00089 -0.00080 0.05392 D31 0.05345 0.00002 -0.00049 0.00069 0.00020 0.05364 D32 -3.05880 0.00001 -0.00065 0.00078 0.00013 -3.05866 D33 0.34045 0.00007 0.00218 0.00102 0.00320 0.34365 D34 -2.82951 0.00007 0.00228 0.00096 0.00324 -2.82627 D35 -2.82951 0.00007 0.00228 0.00096 0.00324 -2.82627 D36 0.28371 0.00007 0.00238 0.00090 0.00329 0.28700 D37 -3.11622 0.00001 -0.00154 0.00080 -0.00074 -3.11695 D38 0.05345 0.00002 -0.00049 0.00069 0.00020 0.05364 D39 0.05473 0.00001 -0.00169 0.00089 -0.00080 0.05392 D40 -3.05880 0.00001 -0.00065 0.00078 0.00013 -3.05866 D41 0.12758 0.00005 0.00658 0.00069 0.00727 0.13485 D42 -3.01554 0.00004 0.00662 0.00050 0.00712 -3.00841 D43 -3.04123 0.00004 0.00558 0.00078 0.00636 -3.03488 D44 0.09883 0.00004 0.00562 0.00060 0.00621 0.10504 D45 -3.13292 0.00001 0.00065 -0.00015 0.00051 -3.13242 D46 0.01954 0.00001 0.00047 0.00027 0.00074 0.02028 D47 0.01018 0.00001 0.00062 0.00003 0.00065 0.01083 D48 -3.12054 0.00001 0.00044 0.00045 0.00089 -3.11966 D49 3.13472 -0.00001 -0.00098 0.00030 -0.00068 3.13404 D50 -0.00274 -0.00000 -0.00054 0.00026 -0.00028 -0.00302 D51 -0.00831 -0.00002 -0.00094 0.00013 -0.00082 -0.00912 D52 3.13741 -0.00001 -0.00051 0.00009 -0.00042 3.13699 D53 -0.00545 -0.00000 -0.00003 -0.00011 -0.00015 -0.00560 D54 -3.14074 -0.00000 0.00009 0.00002 0.00011 -3.14063 D55 3.12535 -0.00000 0.00014 -0.00052 -0.00038 3.12496 D56 -0.00994 -0.00000 0.00027 -0.00040 -0.00013 -0.01008 D57 -0.00150 -0.00000 -0.00024 0.00002 -0.00022 -0.00172 D58 -3.13819 0.00000 -0.00009 0.00006 -0.00003 -3.13821 D59 3.13376 -0.00001 -0.00037 -0.00010 -0.00047 3.13329 D60 -0.00292 -0.00000 -0.00021 -0.00007 -0.00028 -0.00320 D61 0.00339 0.00000 -0.00008 0.00014 0.00006 0.00345 D62 -3.13812 0.00000 0.00014 -0.00001 0.00013 -3.13799 D63 3.14007 -0.00000 -0.00024 0.00010 -0.00014 3.13993 D64 -0.00144 -0.00000 -0.00002 -0.00005 -0.00007 -0.00151 D65 0.00165 0.00001 0.00069 -0.00022 0.00047 0.00212 D66 3.13908 0.00000 0.00025 -0.00018 0.00008 3.13916 D67 -3.14004 0.00001 0.00047 -0.00007 0.00041 -3.13963 D68 -0.00260 -0.00000 0.00003 -0.00003 0.00001 -0.00259 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.036161 0.001800 NO RMS Displacement 0.009350 0.001200 NO Predicted change in Energy=-1.561618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052873 -0.101417 0.112694 2 6 0 0.007045 -0.058248 1.506259 3 6 0 1.251800 0.034176 2.137282 4 6 0 2.421885 0.080818 1.386714 5 6 0 2.382599 0.029543 -0.021705 6 6 0 1.119458 -0.056753 -0.638578 7 1 0 1.065121 -0.093127 -1.724347 8 6 0 3.577856 0.063309 -0.865105 9 6 0 4.867426 0.000518 -0.460149 10 6 0 6.044104 0.064433 -1.313320 11 6 0 6.096945 0.557182 -2.572419 12 6 0 7.262144 0.604449 -3.456262 13 6 0 8.491900 -0.016880 -3.157149 14 6 0 9.569546 0.071285 -4.032095 15 6 0 9.451657 0.775810 -5.234549 16 6 0 8.239688 1.390311 -5.552346 17 6 0 7.161247 1.303472 -4.674742 18 1 0 6.220354 1.786903 -4.928085 19 1 0 8.133135 1.938174 -6.484980 20 1 0 10.295032 0.839546 -5.916634 21 1 0 10.506943 -0.417374 -3.779020 22 1 0 8.601769 -0.582355 -2.236472 23 1 0 5.191525 0.996145 -2.990730 24 1 0 6.961791 -0.304709 -0.857670 25 1 0 5.076211 -0.136352 0.599903 26 1 0 3.377482 0.121068 -1.934671 27 1 0 3.376131 0.168292 1.897835 28 1 0 1.308632 0.076227 3.221971 29 1 0 -0.904731 -0.091258 2.096307 30 1 0 -1.013662 -0.169830 -0.390812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395520 0.000000 3 C 2.412367 1.398624 0.000000 4 C 2.789402 2.421793 1.390908 0.000000 5 C 2.442691 2.825887 2.437202 1.409900 0.000000 6 C 1.393113 2.416152 2.780500 2.411856 1.408370 7 H 2.150511 3.399640 3.868234 3.398495 2.156337 8 C 3.763697 4.288220 3.798119 2.531258 1.463251 9 C 4.954582 5.243426 4.452025 3.065620 2.523379 10 C 6.263717 6.664169 5.905399 4.517845 3.882795 11 C 6.742688 7.355355 6.777185 5.422889 4.536618 12 C 8.169772 8.814887 8.230260 6.867075 5.994719 13 C 9.149435 9.682037 8.969540 7.582963 6.867075 14 C 10.478552 11.051315 10.356036 8.969540 8.230260 15 C 10.940687 11.633350 11.051315 9.682037 8.814887 16 C 10.153054 10.940687 10.478552 9.149435 8.169772 17 C 8.771362 9.552050 9.106939 7.790872 6.790370 18 H 8.266110 9.132938 8.813511 7.564111 6.472190 19 H 10.709807 11.570606 11.194703 9.901097 8.859202 20 H 12.013216 12.718021 12.136483 10.765733 9.900146 21 H 11.258551 11.760570 10.993825 9.607350 8.962260 22 H 8.980685 9.388930 8.575073 7.194320 6.630059 23 H 6.191898 6.943593 6.537838 5.260299 4.199940 24 H 7.084381 7.349653 6.456669 5.079040 4.666858 25 H 5.152290 5.150148 4.125376 2.776992 2.769379 26 H 4.001067 4.819958 4.594222 3.456354 2.158149 27 H 3.875247 3.399322 2.141985 1.086039 2.165869 28 H 3.398949 2.157749 1.086990 2.146513 3.417165 29 H 2.158816 1.086547 2.160565 3.405805 3.912430 30 H 1.086883 2.157120 3.400764 3.876262 3.422072 6 7 8 9 10 6 C 0.000000 7 H 1.087736 0.000000 8 C 2.471730 2.660190 0.000000 9 C 3.752650 4.008054 1.353116 0.000000 10 C 4.972132 4.998404 2.506646 1.454839 0.000000 11 C 5.375131 5.144063 3.082960 2.506646 1.353116 12 C 6.790370 6.472190 4.536618 3.882795 2.523379 13 C 7.790872 7.564111 5.422889 4.517845 3.065620 14 C 9.106939 8.813511 6.777185 5.905399 4.452025 15 C 9.552050 9.132938 7.355355 6.664169 5.243426 16 C 8.771362 8.266110 6.742688 6.263717 4.954582 17 C 7.392161 6.915061 5.375131 4.972132 3.752650 18 H 6.915061 6.354123 5.144063 4.998404 4.008054 19 H 9.346219 8.760516 7.473198 7.121654 5.883963 20 H 10.623200 10.180197 8.440435 7.741841 6.313612 21 H 9.905418 9.668238 7.532211 6.556957 5.121401 22 H 7.669061 7.569854 5.247593 4.176168 2.795031 23 H 4.819019 4.451680 2.827082 2.738641 2.099686 24 H 5.851696 5.963776 3.403897 2.153498 1.089052 25 H 4.146814 4.636039 2.105037 1.089052 2.153498 26 H 2.609626 2.331766 1.089705 2.099686 2.738641 27 H 3.402441 4.304568 2.772283 2.795031 4.176168 28 H 3.867468 4.955203 4.674797 5.121401 6.556957 29 H 3.402665 4.298572 5.374704 6.313612 7.741841 30 H 2.150436 2.470939 4.621833 5.883963 7.121654 11 12 13 14 15 11 C 0.000000 12 C 1.463251 0.000000 13 C 2.531258 1.409900 0.000000 14 C 3.798119 2.437202 1.390908 0.000000 15 C 4.288220 2.825887 2.421793 1.398624 0.000000 16 C 3.763697 2.442691 2.789402 2.412367 1.395520 17 C 2.471730 1.408370 2.411856 2.780500 2.416152 18 H 2.660190 2.156337 3.398495 3.868234 3.399640 19 H 4.621833 3.422072 3.876262 3.400764 2.157120 20 H 5.374704 3.912430 3.405805 2.160565 1.086547 21 H 4.674797 3.417165 2.146513 1.086990 2.157749 22 H 2.772283 2.165869 1.086039 2.141985 3.399322 23 H 1.089705 2.158149 3.456354 4.594222 4.819958 24 H 2.105037 2.769379 2.776992 4.125376 5.150148 25 H 3.403897 4.666858 5.079040 6.456669 7.349653 26 H 2.827082 4.199940 5.260299 6.537838 6.943593 27 H 5.247593 6.630059 7.194320 8.575073 9.388930 28 H 7.532211 8.962260 9.607350 10.993825 11.760570 29 H 8.440435 9.900146 10.765733 12.136483 12.718021 30 H 7.473198 8.859202 9.901097 11.194703 11.570606 16 17 18 19 20 16 C 0.000000 17 C 1.393113 0.000000 18 H 2.150511 1.087736 0.000000 19 H 1.086883 2.150436 2.470939 0.000000 20 H 2.158816 3.402665 4.298572 2.490743 0.000000 21 H 3.398949 3.867468 4.955203 4.301836 2.488805 22 H 3.875247 3.402441 4.304568 4.962107 4.293313 23 H 4.001067 2.609626 2.331766 4.663718 5.884830 24 H 5.152290 4.146814 4.636039 6.170024 6.165463 25 H 7.084381 5.851696 5.963776 7.990244 8.405577 26 H 6.191898 4.819019 4.451680 6.828135 8.014034 27 H 8.980685 7.669061 7.569854 9.799651 10.458858 28 H 11.258551 9.905418 9.668238 12.011060 12.839476 29 H 12.013216 10.623200 10.180197 12.626960 13.802476 30 H 10.709807 9.346219 8.760516 11.191357 12.626960 21 22 23 24 25 21 H 0.000000 22 H 2.456901 0.000000 23 H 5.556357 3.832797 0.000000 24 H 4.595115 2.160488 3.062027 0.000000 25 H 6.981890 4.546812 3.766761 2.389200 0.000000 26 H 7.383817 5.280063 2.274153 3.766761 3.062027 27 H 9.133355 6.705465 5.280063 4.546812 2.160488 28 H 11.570066 9.133355 7.383817 6.981890 4.595115 29 H 12.839476 10.458858 8.014034 8.405577 6.165463 30 H 12.011060 9.799651 6.828135 7.990244 6.170024 26 27 28 29 30 26 H 0.000000 27 H 3.832797 0.000000 28 H 5.556357 2.456901 0.000000 29 H 5.884830 4.293313 2.488805 0.000000 30 H 4.663718 4.962107 4.301836 2.490743 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 -0.076056 5.075957 1.345474 2 6 0 -0.542426 5.791328 0.241745 3 6 0 -0.845253 5.108563 -0.940742 4 6 0 -0.682595 3.729530 -1.020959 5 6 0 -0.204360 2.990385 0.080301 6 6 0 0.088658 3.695017 1.263998 7 1 0 0.454770 3.144345 2.127648 8 6 0 -0.001644 1.541479 0.054217 9 6 0 -0.088658 0.721996 -1.019003 10 6 0 0.088658 -0.721996 -1.019003 11 6 0 0.001644 -1.541479 0.054217 12 6 0 0.204360 -2.990385 0.080301 13 6 0 0.682595 -3.729530 -1.020959 14 6 0 0.845253 -5.108563 -0.940742 15 6 0 0.542426 -5.791328 0.241745 16 6 0 0.076056 -5.075957 1.345474 17 6 0 -0.088658 -3.695017 1.263998 18 1 0 -0.454770 -3.144345 2.127648 19 1 0 -0.159903 -5.593393 2.271702 20 1 0 0.673927 -6.868253 0.301103 21 1 0 1.216489 -5.655684 -1.803523 22 1 0 0.938906 -3.218582 -1.944386 23 1 0 -0.272553 -1.103928 1.013812 24 1 0 0.284770 -1.160162 -1.996543 25 1 0 -0.284770 1.160162 -1.996543 26 1 0 0.272553 1.103928 1.013812 27 1 0 -0.938906 3.218582 -1.944386 28 1 0 -1.216489 5.655684 -1.803523 29 1 0 -0.673927 6.868253 0.301103 30 1 0 0.159903 5.593393 2.271702 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3249610 0.1528083 0.1449288 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 873.8714002127 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= 4.51D-04 NBF= 134 134 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 134 134 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133846/Gau-95017.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000361 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (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) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) 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) = -618.111250411 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017755 -0.000004812 0.000011119 2 6 0.000007456 -0.000001683 -0.000005385 3 6 -0.000010718 -0.000008417 0.000005549 4 6 0.000018110 0.000020764 -0.000039078 5 6 -0.000079227 -0.000000784 0.000080936 6 6 0.000039996 -0.000000015 -0.000015915 7 1 -0.000002242 0.000001321 0.000000677 8 6 0.000081212 -0.000045873 -0.000099143 9 6 -0.000129802 0.000000997 0.000083522 10 6 0.000117938 0.000004332 -0.000099486 11 6 -0.000102181 0.000055292 0.000070929 12 6 0.000099163 -0.000008172 -0.000054110 13 6 -0.000047190 -0.000007701 -0.000000050 14 6 0.000011070 0.000008259 -0.000005076 15 6 -0.000006815 0.000001395 0.000006249 16 6 0.000017335 0.000005001 -0.000011684 17 6 -0.000027654 -0.000005529 0.000032522 18 1 0.000000964 -0.000000746 -0.000002396 19 1 -0.000001011 -0.000001309 0.000000384 20 1 -0.000000015 -0.000003610 -0.000001546 21 1 0.000000139 0.000000916 0.000002299 22 1 -0.000004879 -0.000018822 -0.000007299 23 1 0.000001003 0.000005844 0.000019305 24 1 -0.000011335 -0.000013991 0.000022441 25 1 0.000028030 0.000006491 0.000000023 26 1 0.000015166 -0.000013108 0.000002452 27 1 0.000000732 0.000020685 0.000001720 28 1 0.000001734 -0.000001758 0.000000221 29 1 -0.000000300 0.000003751 0.000001123 30 1 0.000001073 0.000001281 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129802 RMS 0.000037054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101725 RMS 0.000023885 Search for a local minimum. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.72D-06 DEPred=-1.56D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 9.8057D-01 6.1594D-02 Trust test= 1.74D+00 RLast= 2.05D-02 DXMaxT set to 5.83D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00442 0.01268 0.01754 0.01775 Eigenvalues --- 0.01976 0.01993 0.02005 0.02066 0.02067 Eigenvalues --- 0.02085 0.02087 0.02099 0.02126 0.02129 Eigenvalues --- 0.02133 0.02134 0.02139 0.02147 0.02148 Eigenvalues --- 0.02164 0.02167 0.02168 0.02170 0.02329 Eigenvalues --- 0.02695 0.03514 0.15855 0.15996 0.15997 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16010 Eigenvalues --- 0.16624 0.21837 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.22002 0.23464 0.23481 Eigenvalues --- 0.24571 0.25000 0.26269 0.34735 0.34809 Eigenvalues --- 0.34860 0.35076 0.35076 0.35079 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35217 Eigenvalues --- 0.35270 0.35273 0.36714 0.37902 0.41104 Eigenvalues --- 0.41319 0.41640 0.41656 0.42028 0.44846 Eigenvalues --- 0.44883 0.45287 0.45389 0.46348 0.46377 Eigenvalues --- 0.47005 0.47071 0.54149 0.62495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.82314984D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.08459 -1.03434 0.19726 -0.45198 0.20447 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01469296 RMS(Int)= 0.00005918 Iteration 2 RMS(Cart)= 0.00009918 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 3.05D-10 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63715 -0.00000 0.00010 -0.00005 0.00005 2.63720 R2 2.63260 0.00002 -0.00013 0.00008 -0.00006 2.63255 R3 2.05391 -0.00000 0.00001 -0.00000 0.00001 2.05392 R4 2.64302 -0.00000 -0.00006 0.00004 -0.00002 2.64299 R5 2.05328 0.00000 -0.00001 0.00001 -0.00000 2.05327 R6 2.62844 0.00001 -0.00002 0.00002 -0.00000 2.62843 R7 2.05411 0.00000 0.00002 -0.00001 0.00000 2.05412 R8 2.66432 -0.00003 0.00031 -0.00024 0.00007 2.66439 R9 2.05232 0.00000 -0.00001 0.00003 0.00002 2.05233 R10 2.66143 -0.00002 0.00013 -0.00009 0.00004 2.66147 R11 2.76514 0.00006 -0.00059 0.00039 -0.00020 2.76494 R12 2.05552 -0.00000 0.00002 -0.00001 0.00001 2.05553 R13 2.55702 -0.00004 0.00084 -0.00055 0.00029 2.55731 R14 2.05924 -0.00001 -0.00022 0.00022 -0.00001 2.05924 R15 2.74925 0.00005 -0.00004 -0.00050 -0.00054 2.74870 R16 2.05801 0.00000 -0.00014 0.00015 0.00001 2.05802 R17 2.55702 -0.00004 0.00084 -0.00055 0.00029 2.55731 R18 2.05801 0.00000 -0.00014 0.00015 0.00001 2.05802 R19 2.76514 0.00006 -0.00059 0.00039 -0.00020 2.76494 R20 2.05924 -0.00001 -0.00022 0.00022 -0.00001 2.05924 R21 2.66432 -0.00003 0.00031 -0.00024 0.00007 2.66439 R22 2.66143 -0.00002 0.00013 -0.00009 0.00004 2.66147 R23 2.62844 0.00001 -0.00002 0.00002 -0.00000 2.62843 R24 2.05232 0.00000 -0.00001 0.00003 0.00002 2.05233 R25 2.64302 -0.00000 -0.00006 0.00004 -0.00002 2.64299 R26 2.05411 0.00000 0.00002 -0.00001 0.00000 2.05412 R27 2.63715 -0.00000 0.00010 -0.00005 0.00005 2.63720 R28 2.05328 0.00000 -0.00001 0.00001 -0.00000 2.05327 R29 2.63260 0.00002 -0.00013 0.00008 -0.00006 2.63255 R30 2.05391 -0.00000 0.00001 -0.00000 0.00001 2.05392 R31 2.05552 -0.00000 0.00002 -0.00001 0.00001 2.05553 A1 2.09601 -0.00001 0.00013 -0.00009 0.00005 2.09605 A2 2.09730 0.00000 -0.00012 0.00006 -0.00006 2.09724 A3 2.08988 0.00000 -0.00001 0.00002 0.00001 2.08989 A4 2.08380 0.00000 -0.00003 0.00003 0.00001 2.08381 A5 2.10055 -0.00000 -0.00004 -0.00001 -0.00005 2.10049 A6 2.09882 -0.00000 0.00006 -0.00002 0.00004 2.09887 A7 2.10301 -0.00000 -0.00007 0.00003 -0.00004 2.10297 A8 2.09360 0.00000 -0.00001 0.00003 0.00002 2.09362 A9 2.08656 -0.00000 0.00008 -0.00006 0.00002 2.08658 A10 2.11110 -0.00001 0.00015 -0.00012 0.00004 2.11114 A11 2.08047 0.00000 0.00021 -0.00003 0.00018 2.08065 A12 2.09156 0.00000 -0.00036 0.00014 -0.00022 2.09134 A13 2.05416 0.00002 -0.00020 0.00018 -0.00002 2.05414 A14 2.15578 -0.00001 -0.00036 0.00005 -0.00031 2.15547 A15 2.07324 -0.00001 0.00056 -0.00023 0.00033 2.07357 A16 2.11823 -0.00001 0.00000 -0.00004 -0.00004 2.11820 A17 2.08885 0.00000 0.00013 -0.00005 0.00008 2.08893 A18 2.07609 0.00001 -0.00013 0.00009 -0.00004 2.07605 A19 2.22046 -0.00000 -0.00032 0.00001 -0.00031 2.22015 A20 2.00067 0.00002 0.00017 0.00024 0.00041 2.00108 A21 2.06173 -0.00001 0.00012 -0.00025 -0.00013 2.06160 A22 2.20592 -0.00010 0.00149 -0.00188 -0.00039 2.20553 A23 2.07128 0.00008 -0.00234 0.00181 -0.00052 2.07075 A24 2.00566 0.00002 0.00085 0.00006 0.00091 2.00656 A25 2.20592 -0.00010 0.00149 -0.00188 -0.00039 2.20553 A26 2.00566 0.00002 0.00085 0.00006 0.00091 2.00656 A27 2.07128 0.00008 -0.00234 0.00181 -0.00052 2.07075 A28 2.22046 -0.00000 -0.00032 0.00001 -0.00031 2.22015 A29 2.06173 -0.00001 0.00012 -0.00025 -0.00013 2.06160 A30 2.00067 0.00002 0.00017 0.00024 0.00041 2.00108 A31 2.15578 -0.00001 -0.00036 0.00005 -0.00031 2.15547 A32 2.07324 -0.00001 0.00056 -0.00023 0.00033 2.07357 A33 2.05416 0.00002 -0.00020 0.00018 -0.00002 2.05414 A34 2.11110 -0.00001 0.00015 -0.00012 0.00004 2.11114 A35 2.09156 0.00000 -0.00036 0.00014 -0.00022 2.09134 A36 2.08047 0.00000 0.00021 -0.00003 0.00018 2.08065 A37 2.10301 -0.00000 -0.00007 0.00003 -0.00004 2.10297 A38 2.08656 -0.00000 0.00008 -0.00006 0.00002 2.08658 A39 2.09360 0.00000 -0.00001 0.00003 0.00002 2.09362 A40 2.08380 0.00000 -0.00003 0.00003 0.00001 2.08381 A41 2.09882 -0.00000 0.00006 -0.00002 0.00004 2.09887 A42 2.10055 -0.00000 -0.00004 -0.00001 -0.00005 2.10049 A43 2.09601 -0.00001 0.00013 -0.00009 0.00005 2.09605 A44 2.09730 0.00000 -0.00012 0.00006 -0.00006 2.09724 A45 2.08988 0.00000 -0.00001 0.00002 0.00001 2.08989 A46 2.11823 -0.00001 0.00000 -0.00004 -0.00004 2.11820 A47 2.07609 0.00001 -0.00013 0.00009 -0.00004 2.07605 A48 2.08885 0.00000 0.00013 -0.00005 0.00008 2.08893 D1 0.00345 0.00000 -0.00001 0.00014 0.00013 0.00358 D2 3.13993 -0.00000 -0.00030 0.00017 -0.00014 3.13979 D3 -3.13799 0.00000 0.00021 -0.00002 0.00019 -3.13780 D4 -0.00151 -0.00000 -0.00008 -0.00000 -0.00008 -0.00159 D5 0.00212 0.00000 0.00092 -0.00052 0.00041 0.00253 D6 3.13916 -0.00000 0.00026 -0.00023 0.00004 3.13919 D7 -3.13963 0.00000 0.00070 -0.00035 0.00035 -3.13928 D8 -0.00259 -0.00000 0.00004 -0.00006 -0.00002 -0.00261 D9 -0.00172 -0.00000 -0.00034 0.00011 -0.00023 -0.00195 D10 3.13329 -0.00000 -0.00062 -0.00000 -0.00063 3.13266 D11 -3.13821 0.00000 -0.00006 0.00009 0.00004 -3.13818 D12 -0.00320 -0.00000 -0.00034 -0.00002 -0.00036 -0.00356 D13 -0.00560 -0.00000 -0.00020 -0.00001 -0.00021 -0.00580 D14 3.12496 -0.00001 -0.00016 -0.00055 -0.00071 3.12425 D15 -3.14063 -0.00000 0.00008 0.00011 0.00019 -3.14044 D16 -0.01008 -0.00001 0.00012 -0.00043 -0.00031 -0.01039 D17 0.01083 0.00001 0.00107 -0.00035 0.00072 0.01155 D18 -3.13242 0.00000 0.00081 -0.00015 0.00066 -3.13175 D19 -3.11966 0.00001 0.00103 0.00020 0.00122 -3.11843 D20 0.02028 0.00001 0.00077 0.00039 0.00117 0.02145 D21 -0.00912 -0.00001 -0.00143 0.00061 -0.00082 -0.00995 D22 3.13699 -0.00000 -0.00077 0.00032 -0.00045 3.13654 D23 3.13404 -0.00000 -0.00119 0.00042 -0.00077 3.13328 D24 -0.00302 0.00000 -0.00053 0.00013 -0.00040 -0.00342 D25 0.13485 0.00003 0.00962 0.00007 0.00969 0.14454 D26 -3.03488 0.00003 0.00845 -0.00008 0.00837 -3.02651 D27 -3.00841 0.00002 0.00936 0.00027 0.00963 -2.99878 D28 0.10504 0.00002 0.00819 0.00012 0.00831 0.11335 D29 -3.11695 0.00004 -0.00121 0.00082 -0.00039 -3.11734 D30 0.05392 0.00004 -0.00142 0.00137 -0.00005 0.05388 D31 0.05364 0.00003 -0.00000 0.00097 0.00096 0.05461 D32 -3.05866 0.00004 -0.00021 0.00152 0.00131 -3.05736 D33 0.34365 0.00006 0.00686 0.00068 0.00754 0.35119 D34 -2.82627 0.00005 0.00701 0.00018 0.00718 -2.81908 D35 -2.82627 0.00005 0.00701 0.00018 0.00718 -2.81908 D36 0.28700 0.00005 0.00716 -0.00033 0.00683 0.29383 D37 -3.11695 0.00004 -0.00121 0.00082 -0.00039 -3.11734 D38 0.05364 0.00003 -0.00000 0.00097 0.00096 0.05461 D39 0.05392 0.00004 -0.00142 0.00137 -0.00005 0.05388 D40 -3.05866 0.00004 -0.00021 0.00152 0.00131 -3.05736 D41 0.13485 0.00003 0.00962 0.00007 0.00969 0.14454 D42 -3.00841 0.00002 0.00936 0.00027 0.00963 -2.99878 D43 -3.03488 0.00003 0.00845 -0.00008 0.00837 -3.02651 D44 0.10504 0.00002 0.00819 0.00012 0.00831 0.11335 D45 -3.13242 0.00000 0.00081 -0.00015 0.00066 -3.13175 D46 0.02028 0.00001 0.00077 0.00039 0.00117 0.02145 D47 0.01083 0.00001 0.00107 -0.00035 0.00072 0.01155 D48 -3.11966 0.00001 0.00103 0.00020 0.00122 -3.11843 D49 3.13404 -0.00000 -0.00119 0.00042 -0.00077 3.13328 D50 -0.00302 0.00000 -0.00053 0.00013 -0.00040 -0.00342 D51 -0.00912 -0.00001 -0.00143 0.00061 -0.00082 -0.00995 D52 3.13699 -0.00000 -0.00077 0.00032 -0.00045 3.13654 D53 -0.00560 -0.00000 -0.00020 -0.00001 -0.00021 -0.00580 D54 -3.14063 -0.00000 0.00008 0.00011 0.00019 -3.14044 D55 3.12496 -0.00001 -0.00016 -0.00055 -0.00071 3.12425 D56 -0.01008 -0.00001 0.00012 -0.00043 -0.00031 -0.01039 D57 -0.00172 -0.00000 -0.00034 0.00011 -0.00023 -0.00195 D58 -3.13821 0.00000 -0.00006 0.00009 0.00004 -3.13818 D59 3.13329 -0.00000 -0.00062 -0.00000 -0.00063 3.13266 D60 -0.00320 -0.00000 -0.00034 -0.00002 -0.00036 -0.00356 D61 0.00345 0.00000 -0.00001 0.00014 0.00013 0.00358 D62 -3.13799 0.00000 0.00021 -0.00002 0.00019 -3.13780 D63 3.13993 -0.00000 -0.00030 0.00017 -0.00014 3.13979 D64 -0.00151 -0.00000 -0.00008 -0.00000 -0.00008 -0.00159 D65 0.00212 0.00000 0.00092 -0.00052 0.00041 0.00253 D66 3.13916 -0.00000 0.00026 -0.00023 0.00004 3.13919 D67 -3.13963 0.00000 0.00070 -0.00035 0.00035 -3.13928 D68 -0.00259 -0.00000 0.00004 -0.00006 -0.00002 -0.00261 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.055124 0.001800 NO RMS Displacement 0.014702 0.001200 NO Predicted change in Energy=-2.450667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051990 -0.117984 0.113876 2 6 0 0.007858 -0.059088 1.506894 3 6 0 1.251982 0.049608 2.136539 4 6 0 2.421535 0.096541 1.385166 5 6 0 2.382418 0.028998 -0.022608 6 6 0 1.119785 -0.072906 -0.638183 7 1 0 1.065558 -0.121553 -1.723483 8 6 0 3.577479 0.061419 -0.866155 9 6 0 4.867181 0.001657 -0.460647 10 6 0 6.043401 0.063719 -1.314097 11 6 0 6.096697 0.559352 -2.572210 12 6 0 7.261560 0.605337 -3.456387 13 6 0 8.485945 -0.029771 -3.164084 14 6 0 9.564219 0.058164 -4.038276 15 6 0 9.452202 0.776040 -5.233357 16 6 0 8.245388 1.403921 -5.544669 17 6 0 7.166308 1.317204 -4.667887 18 1 0 6.229457 1.811044 -4.916112 19 1 0 8.143413 1.962112 -6.471678 20 1 0 10.295961 0.839593 -5.914982 21 1 0 10.497306 -0.441401 -3.790622 22 1 0 8.590652 -0.606140 -2.249570 23 1 0 5.192464 1.002895 -2.988238 24 1 0 6.960689 -0.308906 -0.860464 25 1 0 5.075337 -0.131267 0.600038 26 1 0 3.377379 0.113943 -1.936038 27 1 0 3.375258 0.197462 1.894801 28 1 0 1.308672 0.104566 3.220660 29 1 0 -0.903582 -0.092239 2.097452 30 1 0 -1.012372 -0.198964 -0.388548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395546 0.000000 3 C 2.412384 1.398611 0.000000 4 C 2.789360 2.421751 1.390905 0.000000 5 C 2.442658 2.825894 2.437258 1.409937 0.000000 6 C 1.393084 2.416181 2.780570 2.411889 1.408389 7 H 2.150538 3.399701 3.868310 3.398520 2.156331 8 C 3.763733 4.288132 3.797926 2.530985 1.463144 9 C 4.954052 5.242894 4.451667 3.065488 2.523226 10 C 6.263059 6.663396 5.904641 4.517190 3.882260 11 C 6.743900 7.354966 6.775206 5.420501 4.536255 12 C 8.170557 8.814297 8.228286 6.864791 5.994083 13 C 9.145990 9.679714 8.968452 7.582130 6.864791 14 C 10.475823 11.049285 10.354791 8.968452 8.228286 15 C 10.941748 11.632888 11.049285 9.679714 8.814297 16 C 10.157845 10.941748 10.475823 9.145990 8.170557 17 C 8.776608 9.553298 9.104189 7.787319 6.791442 18 H 8.275174 9.135683 8.810096 7.559491 6.474703 19 H 10.717320 11.572818 11.191554 9.896982 8.860953 20 H 12.014332 12.717584 12.134439 10.763404 9.899560 21 H 11.253326 11.757482 10.993105 9.607094 8.959387 22 H 8.973262 9.384809 8.574616 7.194656 6.626079 23 H 6.195465 6.943642 6.534485 5.256063 4.199976 24 H 7.082617 7.349059 6.457546 5.080469 4.666556 25 H 5.150341 5.148489 4.124511 2.776866 2.768607 26 H 4.002063 4.820518 4.594272 3.456058 2.158327 27 H 3.875207 3.399364 2.142101 1.086048 2.165772 28 H 3.398975 2.157752 1.086992 2.146524 3.417225 29 H 2.158806 1.086545 2.160579 3.405788 3.912435 30 H 1.086886 2.157113 3.400758 3.876223 3.422058 6 7 8 9 10 6 C 0.000000 7 H 1.087742 0.000000 8 C 2.471896 2.660496 0.000000 9 C 3.752340 4.007777 1.353270 0.000000 10 C 4.971671 4.998084 2.506278 1.454552 0.000000 11 C 5.376789 5.147459 3.083021 2.506278 1.353270 12 C 6.791442 6.474703 4.536255 3.882260 2.523226 13 C 7.787319 7.559491 5.420501 4.517190 3.065488 14 C 9.104189 8.810096 6.775206 5.904641 4.451667 15 C 9.553298 9.135683 7.354966 6.663396 5.242894 16 C 8.776608 8.275174 6.743900 6.263059 4.954052 17 C 7.398064 6.925221 5.376789 4.971671 3.752340 18 H 6.925221 6.371316 5.147459 4.998084 4.007777 19 H 9.354266 8.773998 7.475445 7.121065 5.883416 20 H 10.624474 10.182966 8.440036 7.741030 6.313033 21 H 9.900079 9.660913 7.529233 6.556168 5.121094 22 H 7.661250 7.559010 5.243222 4.175392 2.795051 23 H 4.823569 4.460420 2.828037 2.738065 2.099737 24 H 5.849894 5.960913 3.403423 2.153852 1.089060 25 H 4.145236 4.634347 2.104858 1.089060 2.153852 26 H 2.610760 2.333486 1.089701 2.099737 2.738065 27 H 3.402391 4.304470 2.771692 2.795051 4.175392 28 H 3.867537 4.955278 4.674548 5.121094 6.556168 29 H 3.402659 4.298594 5.374614 6.313033 7.741030 30 H 2.150419 2.470999 4.621973 5.883416 7.121065 11 12 13 14 15 11 C 0.000000 12 C 1.463144 0.000000 13 C 2.530985 1.409937 0.000000 14 C 3.797926 2.437258 1.390905 0.000000 15 C 4.288132 2.825894 2.421751 1.398611 0.000000 16 C 3.763733 2.442658 2.789360 2.412384 1.395546 17 C 2.471896 1.408389 2.411889 2.780570 2.416181 18 H 2.660496 2.156331 3.398520 3.868310 3.399701 19 H 4.621973 3.422058 3.876223 3.400758 2.157113 20 H 5.374614 3.912435 3.405788 2.160579 1.086545 21 H 4.674548 3.417225 2.146524 1.086992 2.157752 22 H 2.771692 2.165772 1.086048 2.142101 3.399364 23 H 1.089701 2.158327 3.456058 4.594272 4.820518 24 H 2.104858 2.768607 2.776866 4.124511 5.148489 25 H 3.403423 4.666556 5.080469 6.457546 7.349059 26 H 2.828037 4.199976 5.256063 6.534485 6.943642 27 H 5.243222 6.626079 7.194656 8.574616 9.384809 28 H 7.529233 8.959387 9.607094 10.993105 11.757482 29 H 8.440036 9.899560 10.763404 12.134439 12.717584 30 H 7.475445 8.860953 9.896982 11.191554 11.572818 16 17 18 19 20 16 C 0.000000 17 C 1.393084 0.000000 18 H 2.150538 1.087742 0.000000 19 H 1.086886 2.150419 2.470999 0.000000 20 H 2.158806 3.402659 4.298594 2.490667 0.000000 21 H 3.398975 3.867537 4.955278 4.301831 2.488854 22 H 3.875207 3.402391 4.304470 4.962069 4.293421 23 H 4.002063 2.610760 2.333486 4.665035 5.885421 24 H 5.150341 4.145236 4.634347 6.167826 6.163703 25 H 7.082617 5.849894 5.960913 7.987772 8.404937 26 H 6.195465 4.823569 4.460420 6.833947 8.014071 27 H 8.973262 7.661250 7.559010 9.790161 10.454720 28 H 11.253326 9.900079 9.660913 12.004398 12.836338 29 H 12.014332 10.624474 10.182966 12.629270 13.802071 30 H 10.717320 9.354266 8.773998 11.202817 12.629270 21 22 23 24 25 21 H 0.000000 22 H 2.457094 0.000000 23 H 5.556183 3.831749 0.000000 24 H 4.594675 2.162115 3.061841 0.000000 25 H 6.983683 4.550078 3.765072 2.391480 0.000000 26 H 7.378431 5.272099 2.278573 3.765072 3.061841 27 H 9.135412 6.709838 5.272099 4.550078 2.162115 28 H 11.570962 9.135412 7.378431 6.983683 4.594675 29 H 12.836338 10.454720 8.014071 8.404937 6.163703 30 H 12.004398 9.790161 6.833947 7.987772 6.167826 26 27 28 29 30 26 H 0.000000 27 H 3.831749 0.000000 28 H 5.556183 2.457094 0.000000 29 H 5.885421 4.293421 2.488854 0.000000 30 H 4.665035 4.962069 4.301831 2.490667 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 -0.077120 5.078337 1.339725 2 6 0 -0.560608 5.789364 0.240531 3 6 0 -0.876277 5.102701 -0.936313 4 6 0 -0.709170 3.724145 -1.015524 5 6 0 -0.213257 2.989445 0.080928 6 6 0 0.091927 3.697890 1.259286 7 1 0 0.471359 3.150593 2.119333 8 6 0 -0.004517 1.541504 0.054723 9 6 0 -0.091927 0.721443 -1.018216 10 6 0 0.091927 -0.721443 -1.018216 11 6 0 0.004517 -1.541504 0.054723 12 6 0 0.213257 -2.989445 0.080928 13 6 0 0.709170 -3.724145 -1.015524 14 6 0 0.876277 -5.102701 -0.936313 15 6 0 0.560608 -5.789364 0.240531 16 6 0 0.077120 -5.078337 1.339725 17 6 0 -0.091927 -3.697890 1.259286 18 1 0 -0.471359 -3.150593 2.119333 19 1 0 -0.168785 -5.598865 2.261627 20 1 0 0.695627 -6.865886 0.299263 21 1 0 1.261393 -5.646298 -1.795231 22 1 0 0.976160 -3.209765 -1.934018 23 1 0 -0.276175 -1.105306 1.013051 24 1 0 0.293398 -1.159186 -1.994864 25 1 0 -0.293398 1.159186 -1.994864 26 1 0 0.276175 1.105306 1.013051 27 1 0 -0.976160 3.209765 -1.934018 28 1 0 -1.261393 5.646298 -1.795231 29 1 0 -0.695627 6.865886 0.299263 30 1 0 0.168785 5.598865 2.261627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3252436 0.1527596 0.1450081 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 873.8925828440 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= 4.51D-04 NBF= 134 134 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 134 134 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133846/Gau-95017.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001593 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (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) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) 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) = -618.111253164 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041593 -0.000000763 0.000030015 2 6 0.000013427 -0.000004555 -0.000021600 3 6 -0.000024422 -0.000003079 0.000016058 4 6 0.000045266 -0.000000960 -0.000086216 5 6 -0.000165693 0.000028114 0.000183315 6 6 0.000091201 0.000010068 -0.000039603 7 1 -0.000007576 -0.000002803 0.000004059 8 6 0.000279024 -0.000049695 -0.000141571 9 6 -0.000447038 0.000018783 0.000152517 10 6 0.000280876 0.000055858 -0.000376093 11 6 -0.000205418 0.000016631 0.000240609 12 6 0.000211064 -0.000048495 -0.000122267 13 6 -0.000091948 0.000021930 0.000023404 14 6 0.000023471 0.000003506 -0.000017337 15 6 -0.000022451 0.000008608 0.000009459 16 6 0.000041019 0.000001020 -0.000030787 17 6 -0.000069030 -0.000020027 0.000069434 18 1 0.000007008 0.000003058 -0.000004823 19 1 -0.000004186 -0.000003866 0.000000947 20 1 0.000002673 -0.000007437 -0.000000783 21 1 0.000001543 0.000005540 0.000003829 22 1 0.000000620 -0.000022550 -0.000011648 23 1 0.000000425 0.000035694 0.000028160 24 1 -0.000021230 0.000012295 0.000093739 25 1 0.000087212 -0.000041934 -0.000004959 26 1 0.000014369 -0.000042339 -0.000008254 27 1 -0.000003889 0.000024019 0.000007250 28 1 0.000001250 -0.000006795 -0.000000072 29 1 0.000000620 0.000005957 0.000005215 30 1 0.000003406 0.000004216 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447038 RMS 0.000096797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182708 RMS 0.000043187 Search for a local minimum. Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.75D-06 DEPred=-2.45D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 9.8057D-01 8.9099D-02 Trust test= 1.12D+00 RLast= 2.97D-02 DXMaxT set to 5.83D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00353 0.01268 0.01754 0.01776 Eigenvalues --- 0.01975 0.01993 0.02005 0.02067 0.02067 Eigenvalues --- 0.02087 0.02087 0.02101 0.02126 0.02129 Eigenvalues --- 0.02133 0.02133 0.02140 0.02147 0.02148 Eigenvalues --- 0.02164 0.02167 0.02168 0.02172 0.02344 Eigenvalues --- 0.02695 0.03440 0.15930 0.15996 0.15997 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16031 Eigenvalues --- 0.16853 0.21839 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.22003 0.23464 0.23480 Eigenvalues --- 0.24551 0.25000 0.26139 0.34735 0.34809 Eigenvalues --- 0.34860 0.35076 0.35076 0.35078 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35217 Eigenvalues --- 0.35270 0.35272 0.36714 0.37967 0.41104 Eigenvalues --- 0.41334 0.41640 0.41668 0.42404 0.44846 Eigenvalues --- 0.44889 0.45287 0.45423 0.46348 0.46374 Eigenvalues --- 0.47005 0.47133 0.54149 0.63720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-4.16508403D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.59487 -2.00000 1.40513 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01852847 RMS(Int)= 0.00009049 Iteration 2 RMS(Cart)= 0.00015009 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.61D-10 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 -0.00001 -0.00002 0.00004 0.00002 2.63722 R2 2.63255 0.00003 0.00006 -0.00001 0.00005 2.63259 R3 2.05392 -0.00000 -0.00001 0.00001 -0.00000 2.05391 R4 2.64299 -0.00000 0.00001 -0.00004 -0.00003 2.64296 R5 2.05327 0.00000 0.00000 -0.00000 0.00000 2.05328 R6 2.62843 0.00002 0.00003 0.00004 0.00006 2.62849 R7 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R8 2.66439 -0.00007 -0.00011 -0.00004 -0.00014 2.66425 R9 2.05233 0.00000 -0.00000 0.00003 0.00003 2.05236 R10 2.66147 -0.00004 -0.00006 -0.00003 -0.00009 2.66138 R11 2.76494 0.00013 0.00019 0.00006 0.00025 2.76519 R12 2.05553 -0.00000 -0.00001 0.00000 -0.00001 2.05553 R13 2.55731 -0.00018 -0.00027 0.00013 -0.00014 2.55717 R14 2.05924 0.00000 -0.00000 -0.00001 -0.00001 2.05923 R15 2.74870 0.00018 0.00044 -0.00021 0.00023 2.74893 R16 2.05802 0.00002 0.00002 0.00007 0.00010 2.05812 R17 2.55731 -0.00018 -0.00027 0.00013 -0.00014 2.55717 R18 2.05802 0.00002 0.00002 0.00007 0.00010 2.05812 R19 2.76494 0.00013 0.00019 0.00006 0.00025 2.76519 R20 2.05924 0.00000 -0.00000 -0.00001 -0.00001 2.05923 R21 2.66439 -0.00007 -0.00011 -0.00004 -0.00014 2.66425 R22 2.66147 -0.00004 -0.00006 -0.00003 -0.00009 2.66138 R23 2.62843 0.00002 0.00003 0.00004 0.00006 2.62849 R24 2.05233 0.00000 -0.00000 0.00003 0.00003 2.05236 R25 2.64299 -0.00000 0.00001 -0.00004 -0.00003 2.64296 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.63720 -0.00001 -0.00002 0.00004 0.00002 2.63722 R28 2.05327 0.00000 0.00000 -0.00000 0.00000 2.05328 R29 2.63255 0.00003 0.00006 -0.00001 0.00005 2.63259 R30 2.05392 -0.00000 -0.00001 0.00001 -0.00000 2.05391 R31 2.05553 -0.00000 -0.00001 0.00000 -0.00001 2.05553 A1 2.09605 -0.00001 -0.00004 0.00003 -0.00001 2.09604 A2 2.09724 0.00001 0.00005 -0.00005 -0.00000 2.09724 A3 2.08989 0.00000 -0.00001 0.00002 0.00001 2.08991 A4 2.08381 0.00000 0.00002 0.00004 0.00006 2.08387 A5 2.10049 0.00000 0.00003 -0.00007 -0.00003 2.10046 A6 2.09887 -0.00001 -0.00005 0.00002 -0.00003 2.09884 A7 2.10297 -0.00000 0.00001 -0.00007 -0.00006 2.10290 A8 2.09362 0.00000 -0.00000 0.00003 0.00003 2.09365 A9 2.08658 0.00000 -0.00000 0.00004 0.00003 2.08661 A10 2.11114 -0.00001 -0.00005 0.00000 -0.00005 2.11109 A11 2.08065 -0.00000 -0.00008 0.00024 0.00017 2.08081 A12 2.09134 0.00002 0.00013 -0.00025 -0.00012 2.09122 A13 2.05414 0.00004 0.00009 0.00008 0.00017 2.05432 A14 2.15547 -0.00000 0.00009 -0.00046 -0.00037 2.15510 A15 2.07357 -0.00004 -0.00019 0.00038 0.00019 2.07377 A16 2.11820 -0.00001 -0.00003 -0.00009 -0.00012 2.11808 A17 2.08893 -0.00000 -0.00004 0.00009 0.00005 2.08898 A18 2.07605 0.00002 0.00007 -0.00000 0.00007 2.07611 A19 2.22015 -0.00001 0.00014 -0.00036 -0.00022 2.21993 A20 2.00108 0.00002 -0.00009 0.00074 0.00065 2.00173 A21 2.06160 -0.00001 -0.00003 -0.00041 -0.00044 2.06115 A22 2.20553 -0.00013 -0.00026 -0.00130 -0.00157 2.20396 A23 2.07075 0.00015 0.00065 0.00005 0.00070 2.07145 A24 2.00656 -0.00002 -0.00039 0.00123 0.00084 2.00741 A25 2.20553 -0.00013 -0.00026 -0.00130 -0.00157 2.20396 A26 2.00656 -0.00002 -0.00039 0.00123 0.00084 2.00741 A27 2.07075 0.00015 0.00065 0.00005 0.00070 2.07145 A28 2.22015 -0.00001 0.00014 -0.00036 -0.00022 2.21993 A29 2.06160 -0.00001 -0.00003 -0.00041 -0.00044 2.06115 A30 2.00108 0.00002 -0.00009 0.00074 0.00065 2.00173 A31 2.15547 -0.00000 0.00009 -0.00046 -0.00037 2.15510 A32 2.07357 -0.00004 -0.00019 0.00038 0.00019 2.07377 A33 2.05414 0.00004 0.00009 0.00008 0.00017 2.05432 A34 2.11114 -0.00001 -0.00005 0.00000 -0.00005 2.11109 A35 2.09134 0.00002 0.00013 -0.00025 -0.00012 2.09122 A36 2.08065 -0.00000 -0.00008 0.00024 0.00017 2.08081 A37 2.10297 -0.00000 0.00001 -0.00007 -0.00006 2.10290 A38 2.08658 0.00000 -0.00000 0.00004 0.00003 2.08661 A39 2.09362 0.00000 -0.00000 0.00003 0.00003 2.09365 A40 2.08381 0.00000 0.00002 0.00004 0.00006 2.08387 A41 2.09887 -0.00001 -0.00005 0.00002 -0.00003 2.09884 A42 2.10049 0.00000 0.00003 -0.00007 -0.00003 2.10046 A43 2.09605 -0.00001 -0.00004 0.00003 -0.00001 2.09604 A44 2.09724 0.00001 0.00005 -0.00005 -0.00000 2.09724 A45 2.08989 0.00000 -0.00001 0.00002 0.00001 2.08991 A46 2.11820 -0.00001 -0.00003 -0.00009 -0.00012 2.11808 A47 2.07605 0.00002 0.00007 -0.00000 0.00007 2.07611 A48 2.08893 -0.00000 -0.00004 0.00009 0.00005 2.08898 D1 0.00358 0.00000 -0.00000 0.00022 0.00022 0.00380 D2 3.13979 -0.00000 0.00011 -0.00024 -0.00013 3.13966 D3 -3.13780 0.00000 -0.00007 0.00033 0.00026 -3.13754 D4 -0.00159 -0.00000 0.00005 -0.00014 -0.00009 -0.00167 D5 0.00253 -0.00000 -0.00042 0.00062 0.00020 0.00272 D6 3.13919 -0.00000 -0.00009 -0.00001 -0.00009 3.13910 D7 -3.13928 -0.00000 -0.00036 0.00051 0.00015 -3.13913 D8 -0.00261 -0.00000 -0.00002 -0.00011 -0.00014 -0.00275 D9 -0.00195 0.00000 0.00017 -0.00029 -0.00011 -0.00207 D10 3.13266 -0.00000 0.00029 -0.00077 -0.00048 3.13218 D11 -3.13818 0.00001 0.00006 0.00018 0.00024 -3.13794 D12 -0.00356 0.00000 0.00018 -0.00030 -0.00012 -0.00369 D13 -0.00580 -0.00001 0.00008 -0.00049 -0.00041 -0.00621 D14 3.12425 -0.00001 0.00012 -0.00110 -0.00098 3.12327 D15 -3.14044 -0.00000 -0.00004 -0.00001 -0.00005 -3.14049 D16 -0.01039 -0.00001 -0.00000 -0.00062 -0.00062 -0.01101 D17 0.01155 0.00001 -0.00049 0.00129 0.00080 0.01235 D18 -3.13175 -0.00000 -0.00032 0.00078 0.00047 -3.13129 D19 -3.11843 0.00001 -0.00052 0.00190 0.00137 -3.11706 D20 0.02145 0.00001 -0.00035 0.00139 0.00103 0.02248 D21 -0.00995 -0.00000 0.00066 -0.00136 -0.00070 -0.01064 D22 3.13654 -0.00000 0.00032 -0.00074 -0.00041 3.13613 D23 3.13328 0.00000 0.00050 -0.00087 -0.00038 3.13290 D24 -0.00342 0.00000 0.00016 -0.00025 -0.00009 -0.00351 D25 0.14454 0.00001 -0.00445 0.01177 0.00732 0.15186 D26 -3.02651 0.00002 -0.00396 0.01051 0.00656 -3.01996 D27 -2.99878 0.00000 -0.00428 0.01126 0.00698 -2.99180 D28 0.11335 0.00001 -0.00379 0.01000 0.00621 0.11957 D29 -3.11734 0.00006 0.00080 0.00103 0.00183 -3.11551 D30 0.05388 0.00007 0.00110 0.00178 0.00288 0.05675 D31 0.05461 0.00005 0.00030 0.00231 0.00260 0.05721 D32 -3.05736 0.00006 0.00059 0.00306 0.00365 -3.05371 D33 0.35119 0.00004 -0.00001 0.01581 0.01580 0.36699 D34 -2.81908 0.00003 -0.00028 0.01507 0.01479 -2.80430 D35 -2.81908 0.00003 -0.00028 0.01507 0.01479 -2.80430 D36 0.29383 0.00002 -0.00055 0.01433 0.01377 0.30760 D37 -3.11734 0.00006 0.00080 0.00103 0.00183 -3.11551 D38 0.05461 0.00005 0.00030 0.00231 0.00260 0.05721 D39 0.05388 0.00007 0.00110 0.00178 0.00288 0.05675 D40 -3.05736 0.00006 0.00059 0.00306 0.00365 -3.05371 D41 0.14454 0.00001 -0.00445 0.01177 0.00732 0.15186 D42 -2.99878 0.00000 -0.00428 0.01126 0.00698 -2.99180 D43 -3.02651 0.00002 -0.00396 0.01051 0.00656 -3.01996 D44 0.11335 0.00001 -0.00379 0.01000 0.00621 0.11957 D45 -3.13175 -0.00000 -0.00032 0.00078 0.00047 -3.13129 D46 0.02145 0.00001 -0.00035 0.00139 0.00103 0.02248 D47 0.01155 0.00001 -0.00049 0.00129 0.00080 0.01235 D48 -3.11843 0.00001 -0.00052 0.00190 0.00137 -3.11706 D49 3.13328 0.00000 0.00050 -0.00087 -0.00038 3.13290 D50 -0.00342 0.00000 0.00016 -0.00025 -0.00009 -0.00351 D51 -0.00995 -0.00000 0.00066 -0.00136 -0.00070 -0.01064 D52 3.13654 -0.00000 0.00032 -0.00074 -0.00041 3.13613 D53 -0.00580 -0.00001 0.00008 -0.00049 -0.00041 -0.00621 D54 -3.14044 -0.00000 -0.00004 -0.00001 -0.00005 -3.14049 D55 3.12425 -0.00001 0.00012 -0.00110 -0.00098 3.12327 D56 -0.01039 -0.00001 -0.00000 -0.00062 -0.00062 -0.01101 D57 -0.00195 0.00000 0.00017 -0.00029 -0.00011 -0.00207 D58 -3.13818 0.00001 0.00006 0.00018 0.00024 -3.13794 D59 3.13266 -0.00000 0.00029 -0.00077 -0.00048 3.13218 D60 -0.00356 0.00000 0.00018 -0.00030 -0.00012 -0.00369 D61 0.00358 0.00000 -0.00000 0.00022 0.00022 0.00380 D62 -3.13780 0.00000 -0.00007 0.00033 0.00026 -3.13754 D63 3.13979 -0.00000 0.00011 -0.00024 -0.00013 3.13966 D64 -0.00159 -0.00000 0.00005 -0.00014 -0.00009 -0.00167 D65 0.00253 -0.00000 -0.00042 0.00062 0.00020 0.00272 D66 3.13919 -0.00000 -0.00009 -0.00001 -0.00009 3.13910 D67 -3.13928 -0.00000 -0.00036 0.00051 0.00015 -3.13913 D68 -0.00261 -0.00000 -0.00002 -0.00011 -0.00014 -0.00275 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.070419 0.001800 NO RMS Displacement 0.018540 0.001200 NO Predicted change in Energy=-2.004487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049798 -0.136762 0.112275 2 6 0 0.008062 -0.057338 1.504368 3 6 0 1.250589 0.069720 2.133695 4 6 0 2.420629 0.114416 1.382881 5 6 0 2.383556 0.025653 -0.023693 6 6 0 1.122491 -0.094041 -0.639168 7 1 0 1.069905 -0.158817 -1.723702 8 6 0 3.579701 0.054140 -0.866075 9 6 0 4.868892 0.001807 -0.458176 10 6 0 6.044988 0.062088 -1.312129 11 6 0 6.098192 0.564961 -2.567287 12 6 0 7.261206 0.608330 -3.454248 13 6 0 8.478876 -0.044063 -3.172528 14 6 0 9.556147 0.042304 -4.048166 15 6 0 9.449355 0.775477 -5.234387 16 6 0 8.248822 1.420172 -5.535499 17 6 0 7.170822 1.335096 -4.657187 18 1 0 6.238914 1.842107 -4.897318 19 1 0 8.150899 1.990180 -6.455727 20 1 0 10.292163 0.837614 -5.917321 21 1 0 10.484098 -0.470692 -3.808809 22 1 0 8.578746 -0.633050 -2.265528 23 1 0 5.195818 1.017669 -2.977426 24 1 0 6.961169 -0.317161 -0.861632 25 1 0 5.076594 -0.123793 0.603543 26 1 0 3.381506 0.095809 -1.936785 27 1 0 3.373029 0.230722 1.891739 28 1 0 1.305598 0.141170 3.216940 29 1 0 -0.903805 -0.088453 2.094380 30 1 0 -1.009009 -0.231905 -0.389901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395557 0.000000 3 C 2.412422 1.398595 0.000000 4 C 2.789361 2.421722 1.390939 0.000000 5 C 2.442555 2.825744 2.437187 1.409860 0.000000 6 C 1.393109 2.416205 2.780646 2.411908 1.408340 7 H 2.150589 3.399742 3.868383 3.398525 2.156325 8 C 3.763891 4.288127 3.797845 2.530788 1.463278 9 C 4.953598 5.242399 4.451351 3.065317 2.523141 10 C 6.262179 6.662687 5.904237 4.516835 3.881685 11 C 6.743163 7.352232 6.770801 5.415837 4.534230 12 C 8.168600 8.811304 8.224519 6.860973 5.991635 13 C 9.139847 9.676168 8.967557 7.581506 6.860973 14 C 10.469743 11.045655 10.353668 8.967557 8.224519 15 C 10.938596 11.629377 11.045655 9.676168 8.811304 16 C 10.158173 10.938596 10.469743 9.139847 8.168600 17 C 8.777898 9.550329 9.097605 7.780542 6.789833 18 H 8.280087 9.133071 8.801129 7.550174 6.474219 19 H 10.719793 11.569842 11.183944 9.889301 8.859609 20 H 12.010895 12.713974 12.130893 10.759973 9.896474 21 H 11.244971 11.753640 10.993775 9.608097 8.955012 22 H 8.963929 9.380841 8.576067 7.196666 6.621185 23 H 6.196406 6.939375 6.525871 5.246886 4.197314 24 H 7.080586 7.349229 6.460060 5.083365 4.666284 25 H 5.149894 5.148390 4.125182 2.778176 2.769154 26 H 4.003321 4.821318 4.594594 3.455982 2.158876 27 H 3.875213 3.399417 2.142245 1.086061 2.165639 28 H 3.399012 2.157755 1.086992 2.146574 3.417168 29 H 2.158797 1.086547 2.160551 3.405767 3.912288 30 H 1.086885 2.157119 3.400779 3.876223 3.421979 6 7 8 9 10 6 C 0.000000 7 H 1.087739 0.000000 8 C 2.472110 2.660818 0.000000 9 C 3.751996 4.007450 1.353194 0.000000 10 C 4.970738 4.996963 2.505328 1.454672 0.000000 11 C 5.376759 5.149676 3.081859 2.505328 1.353194 12 C 6.789833 6.474219 4.534230 3.881685 2.523141 13 C 7.780542 7.550174 5.415837 4.516835 3.065317 14 C 9.097605 8.801129 6.770801 5.904237 4.451351 15 C 9.550329 9.133071 7.352232 6.662687 5.242399 16 C 8.777898 8.280087 6.743163 6.262179 4.953598 17 C 7.400624 6.932410 5.376759 4.970738 3.751996 18 H 6.932410 6.387033 5.149676 4.996963 4.007450 19 H 9.358144 8.783548 7.475848 7.120099 5.882942 20 H 10.621194 10.179850 8.437183 7.740329 6.312506 21 H 9.890813 9.647381 7.523685 6.555954 5.120836 22 H 7.650577 7.543286 5.236521 4.175234 2.795016 23 H 4.826525 4.469798 2.828078 2.735959 2.099390 24 H 5.847174 5.956109 3.401795 2.154562 1.089112 25 H 4.144894 4.633665 2.105262 1.089112 2.154562 26 H 2.612088 2.335323 1.089696 2.099390 2.735959 27 H 3.402335 4.304363 2.771180 2.795016 4.175234 28 H 3.867611 4.955349 4.674412 5.120836 6.555954 29 H 3.402674 4.298632 5.374612 6.312506 7.740329 30 H 2.150449 2.471083 4.622210 5.882942 7.120099 11 12 13 14 15 11 C 0.000000 12 C 1.463278 0.000000 13 C 2.530788 1.409860 0.000000 14 C 3.797845 2.437187 1.390939 0.000000 15 C 4.288127 2.825744 2.421722 1.398595 0.000000 16 C 3.763891 2.442555 2.789361 2.412422 1.395557 17 C 2.472110 1.408340 2.411908 2.780646 2.416205 18 H 2.660818 2.156325 3.398525 3.868383 3.399742 19 H 4.622210 3.421979 3.876223 3.400779 2.157119 20 H 5.374612 3.912288 3.405767 2.160551 1.086547 21 H 4.674412 3.417168 2.146574 1.086992 2.157755 22 H 2.771180 2.165639 1.086061 2.142245 3.399417 23 H 1.089696 2.158876 3.455982 4.594594 4.821318 24 H 2.105262 2.769154 2.778176 4.125182 5.148390 25 H 3.401795 4.666284 5.083365 6.460060 7.349229 26 H 2.828078 4.197314 5.246886 6.525871 6.939375 27 H 5.236521 6.621185 7.196666 8.576067 9.380841 28 H 7.523685 8.955012 9.608097 10.993775 11.753640 29 H 8.437183 9.896474 10.759973 12.130893 12.713974 30 H 7.475848 8.859609 9.889301 11.183944 11.569842 16 17 18 19 20 16 C 0.000000 17 C 1.393109 0.000000 18 H 2.150589 1.087739 0.000000 19 H 1.086885 2.150449 2.471083 0.000000 20 H 2.158797 3.402674 4.298632 2.490642 0.000000 21 H 3.399012 3.867611 4.955349 4.301847 2.488841 22 H 3.875213 3.402335 4.304363 4.962072 4.293512 23 H 4.003321 2.612088 2.335323 4.666569 5.886267 24 H 5.149894 4.144894 4.633665 6.167105 6.163523 25 H 7.080586 5.847174 5.956109 7.984581 8.405245 26 H 6.196406 4.826525 4.469798 6.837879 8.009502 27 H 8.963929 7.650577 7.543286 9.777727 10.451036 28 H 11.244971 9.890813 9.647381 11.993226 12.832696 29 H 12.010895 10.621194 10.179850 12.625875 13.798357 30 H 10.719793 9.358144 8.783548 11.208739 12.625875 21 22 23 24 25 21 H 0.000000 22 H 2.457324 0.000000 23 H 5.556287 3.830910 0.000000 24 H 4.595699 2.165009 3.061833 0.000000 25 H 6.987868 4.555873 3.760384 2.394943 0.000000 26 H 7.366968 5.258385 2.285714 3.760384 3.061833 27 H 9.140872 6.717772 5.258385 4.555873 2.165009 28 H 11.574989 9.140872 7.366968 6.987868 4.595699 29 H 12.832696 10.451036 8.009502 8.405245 6.163523 30 H 11.993226 9.777727 6.837879 7.984581 6.167105 26 27 28 29 30 26 H 0.000000 27 H 3.830910 0.000000 28 H 5.556287 2.457324 0.000000 29 H 5.886267 4.293512 2.488841 0.000000 30 H 4.666569 4.962072 4.301847 2.490642 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 -0.081140 5.078438 1.334888 2 6 0 -0.586968 5.784987 0.242868 3 6 0 -0.916958 5.094978 -0.928056 4 6 0 -0.741837 3.717457 -1.008560 5 6 0 -0.222908 2.987513 0.080293 6 6 0 0.096026 3.699066 1.253065 7 1 0 0.492948 3.155241 2.107398 8 6 0 -0.004428 1.540923 0.051542 9 6 0 -0.096026 0.720969 -1.021034 10 6 0 0.096026 -0.720969 -1.021034 11 6 0 0.004428 -1.540923 0.051542 12 6 0 0.222908 -2.987513 0.080293 13 6 0 0.741837 -3.717457 -1.008560 14 6 0 0.916958 -5.094978 -0.928056 15 6 0 0.586968 -5.784987 0.242868 16 6 0 0.081140 -5.078438 1.334888 17 6 0 -0.096026 -3.699066 1.253065 18 1 0 -0.492948 -3.155241 2.107398 19 1 0 -0.175852 -5.601610 2.252257 20 1 0 0.728485 -6.860610 0.302798 21 1 0 1.319859 -5.634986 -1.781058 22 1 0 1.020938 -3.199969 -1.921707 23 1 0 -0.288737 -1.105782 1.006604 24 1 0 0.306702 -1.157528 -1.996327 25 1 0 -0.306702 1.157528 -1.996327 26 1 0 0.288737 1.105782 1.006604 27 1 0 -1.020938 3.199969 -1.921707 28 1 0 -1.319859 5.634986 -1.781058 29 1 0 -0.728485 6.860610 0.302798 30 1 0 0.175852 5.601610 2.252257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3221279 0.1527778 0.1451728 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 873.9620018309 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= 4.51D-04 NBF= 134 134 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 134 134 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133846/Gau-95017.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.002137 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (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) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) 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) = -618.111256295 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029325 0.000003288 0.000020977 2 6 0.000012812 -0.000003139 -0.000017432 3 6 -0.000021625 0.000001398 0.000014309 4 6 0.000041541 -0.000014028 -0.000060108 5 6 -0.000127652 0.000029246 0.000128017 6 6 0.000068418 -0.000001827 -0.000028099 7 1 -0.000006197 -0.000003837 0.000003717 8 6 0.000232659 -0.000009906 -0.000084263 9 6 -0.000368131 0.000008828 0.000110831 10 6 0.000220088 0.000057673 -0.000310027 11 6 -0.000150507 -0.000026996 0.000194801 12 6 0.000148542 -0.000038629 -0.000099910 13 6 -0.000063475 0.000023881 0.000030596 14 6 0.000019633 -0.000000503 -0.000016989 15 6 -0.000018943 0.000005892 0.000009184 16 6 0.000027614 -0.000002519 -0.000023279 17 6 -0.000047549 -0.000007547 0.000056178 18 1 0.000006548 0.000003680 -0.000003246 19 1 -0.000003615 -0.000003905 0.000000106 20 1 0.000003278 -0.000004942 0.000000059 21 1 0.000001492 0.000004398 0.000001389 22 1 0.000000729 -0.000012298 -0.000010218 23 1 -0.000002963 0.000021578 0.000012850 24 1 -0.000015516 0.000018865 0.000078236 25 1 0.000069482 -0.000043107 -0.000005623 26 1 0.000006040 -0.000022960 -0.000008710 27 1 -0.000005706 0.000014533 0.000003522 28 1 -0.000000572 -0.000004811 -0.000000151 29 1 0.000000426 0.000003279 0.000004924 30 1 0.000002474 0.000004418 -0.000001641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368131 RMS 0.000076593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157624 RMS 0.000031993 Search for a local minimum. Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.13D-06 DEPred=-2.00D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 9.8057D-01 1.0943D-01 Trust test= 1.56D+00 RLast= 3.65D-02 DXMaxT set to 5.83D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00351 0.01268 0.01754 0.01777 Eigenvalues --- 0.01977 0.01993 0.02005 0.02067 0.02067 Eigenvalues --- 0.02087 0.02087 0.02099 0.02126 0.02128 Eigenvalues --- 0.02133 0.02133 0.02139 0.02147 0.02147 Eigenvalues --- 0.02164 0.02167 0.02168 0.02173 0.02355 Eigenvalues --- 0.02695 0.02947 0.15942 0.15996 0.15997 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16048 Eigenvalues --- 0.16571 0.21857 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.22003 0.23464 0.23466 Eigenvalues --- 0.24271 0.25000 0.25375 0.34735 0.34807 Eigenvalues --- 0.34860 0.35046 0.35076 0.35078 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35217 Eigenvalues --- 0.35270 0.35273 0.36714 0.37209 0.41103 Eigenvalues --- 0.41223 0.41641 0.41679 0.41794 0.44846 Eigenvalues --- 0.44891 0.45287 0.45338 0.46346 0.46348 Eigenvalues --- 0.47005 0.47075 0.54149 0.59501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.06218689D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.23879 -0.11798 -0.12081 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00669123 RMS(Int)= 0.00001177 Iteration 2 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.82D-10 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63722 -0.00001 0.00001 -0.00001 -0.00000 2.63722 R2 2.63259 0.00002 0.00000 0.00004 0.00004 2.63264 R3 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R4 2.64296 -0.00000 -0.00001 -0.00000 -0.00002 2.64295 R5 2.05328 0.00000 0.00000 0.00001 0.00001 2.05328 R6 2.62849 0.00002 0.00001 0.00003 0.00005 2.62854 R7 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05411 R8 2.66425 -0.00005 -0.00003 -0.00009 -0.00012 2.66413 R9 2.05236 -0.00000 0.00001 -0.00001 0.00000 2.05236 R10 2.66138 -0.00003 -0.00002 -0.00006 -0.00008 2.66130 R11 2.76519 0.00009 0.00004 0.00021 0.00024 2.76544 R12 2.05553 -0.00000 0.00000 -0.00001 -0.00001 2.05552 R13 2.55717 -0.00016 0.00000 -0.00023 -0.00023 2.55693 R14 2.05923 0.00001 -0.00000 0.00001 0.00001 2.05923 R15 2.74893 0.00015 -0.00001 0.00038 0.00037 2.74930 R16 2.05812 0.00001 0.00003 0.00002 0.00005 2.05817 R17 2.55717 -0.00016 0.00000 -0.00023 -0.00023 2.55693 R18 2.05812 0.00001 0.00003 0.00002 0.00005 2.05817 R19 2.76519 0.00009 0.00004 0.00021 0.00024 2.76544 R20 2.05923 0.00001 -0.00000 0.00001 0.00001 2.05923 R21 2.66425 -0.00005 -0.00003 -0.00009 -0.00012 2.66413 R22 2.66138 -0.00003 -0.00002 -0.00006 -0.00008 2.66130 R23 2.62849 0.00002 0.00001 0.00003 0.00005 2.62854 R24 2.05236 -0.00000 0.00001 -0.00001 0.00000 2.05236 R25 2.64296 -0.00000 -0.00001 -0.00000 -0.00002 2.64295 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05411 R27 2.63722 -0.00001 0.00001 -0.00001 -0.00000 2.63722 R28 2.05328 0.00000 0.00000 0.00001 0.00001 2.05328 R29 2.63259 0.00002 0.00000 0.00004 0.00004 2.63264 R30 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R31 2.05553 -0.00000 0.00000 -0.00001 -0.00001 2.05552 A1 2.09604 -0.00001 0.00000 -0.00003 -0.00002 2.09602 A2 2.09724 0.00001 -0.00001 0.00003 0.00002 2.09725 A3 2.08991 0.00000 0.00000 0.00000 0.00001 2.08991 A4 2.08387 0.00001 0.00002 0.00003 0.00005 2.08392 A5 2.10046 0.00000 -0.00001 0.00001 -0.00001 2.10045 A6 2.09884 -0.00001 -0.00000 -0.00004 -0.00004 2.09880 A7 2.10290 -0.00000 -0.00002 -0.00001 -0.00003 2.10287 A8 2.09365 0.00000 0.00001 -0.00000 0.00001 2.09365 A9 2.08661 0.00000 0.00001 0.00001 0.00002 2.08664 A10 2.11109 -0.00001 -0.00001 -0.00005 -0.00005 2.11104 A11 2.08081 -0.00000 0.00006 -0.00001 0.00005 2.08087 A12 2.09122 0.00001 -0.00006 0.00005 -0.00000 2.09121 A13 2.05432 0.00003 0.00004 0.00010 0.00014 2.05445 A14 2.15510 -0.00000 -0.00012 -0.00002 -0.00014 2.15496 A15 2.07377 -0.00003 0.00009 -0.00008 0.00000 2.07377 A16 2.11808 -0.00001 -0.00003 -0.00004 -0.00007 2.11801 A17 2.08898 -0.00000 0.00002 -0.00002 0.00001 2.08899 A18 2.07611 0.00001 0.00001 0.00006 0.00007 2.07618 A19 2.21993 -0.00001 -0.00009 -0.00002 -0.00011 2.21982 A20 2.00173 0.00001 0.00020 0.00004 0.00024 2.00197 A21 2.06115 -0.00000 -0.00012 -0.00001 -0.00013 2.06102 A22 2.20396 -0.00008 -0.00042 -0.00024 -0.00066 2.20330 A23 2.07145 0.00011 0.00010 0.00048 0.00058 2.07204 A24 2.00741 -0.00003 0.00031 -0.00024 0.00007 2.00747 A25 2.20396 -0.00008 -0.00042 -0.00024 -0.00066 2.20330 A26 2.00741 -0.00003 0.00031 -0.00024 0.00007 2.00747 A27 2.07145 0.00011 0.00010 0.00048 0.00058 2.07204 A28 2.21993 -0.00001 -0.00009 -0.00002 -0.00011 2.21982 A29 2.06115 -0.00000 -0.00012 -0.00001 -0.00013 2.06102 A30 2.00173 0.00001 0.00020 0.00004 0.00024 2.00197 A31 2.15510 -0.00000 -0.00012 -0.00002 -0.00014 2.15496 A32 2.07377 -0.00003 0.00009 -0.00008 0.00000 2.07377 A33 2.05432 0.00003 0.00004 0.00010 0.00014 2.05445 A34 2.11109 -0.00001 -0.00001 -0.00005 -0.00005 2.11104 A35 2.09122 0.00001 -0.00006 0.00005 -0.00000 2.09121 A36 2.08081 -0.00000 0.00006 -0.00001 0.00005 2.08087 A37 2.10290 -0.00000 -0.00002 -0.00001 -0.00003 2.10287 A38 2.08661 0.00000 0.00001 0.00001 0.00002 2.08664 A39 2.09365 0.00000 0.00001 -0.00000 0.00001 2.09365 A40 2.08387 0.00001 0.00002 0.00003 0.00005 2.08392 A41 2.09884 -0.00001 -0.00000 -0.00004 -0.00004 2.09880 A42 2.10046 0.00000 -0.00001 0.00001 -0.00001 2.10045 A43 2.09604 -0.00001 0.00000 -0.00003 -0.00002 2.09602 A44 2.09724 0.00001 -0.00001 0.00003 0.00002 2.09725 A45 2.08991 0.00000 0.00000 0.00000 0.00001 2.08991 A46 2.11808 -0.00001 -0.00003 -0.00004 -0.00007 2.11801 A47 2.07611 0.00001 0.00001 0.00006 0.00007 2.07618 A48 2.08898 -0.00000 0.00002 -0.00002 0.00001 2.08899 D1 0.00380 0.00000 0.00007 0.00007 0.00013 0.00393 D2 3.13966 -0.00000 -0.00005 0.00001 -0.00004 3.13963 D3 -3.13754 0.00000 0.00009 0.00005 0.00014 -3.13740 D4 -0.00167 -0.00000 -0.00003 0.00000 -0.00003 -0.00170 D5 0.00272 -0.00000 0.00010 -0.00018 -0.00009 0.00263 D6 3.13910 -0.00000 -0.00002 -0.00009 -0.00011 3.13899 D7 -3.13913 -0.00000 0.00008 -0.00017 -0.00009 -3.13922 D8 -0.00275 -0.00000 -0.00003 -0.00008 -0.00011 -0.00286 D9 -0.00207 0.00000 -0.00005 0.00005 -0.00000 -0.00207 D10 3.13218 -0.00000 -0.00019 0.00001 -0.00018 3.13200 D11 -3.13794 0.00000 0.00006 0.00011 0.00017 -3.13777 D12 -0.00369 0.00000 -0.00007 0.00006 -0.00001 -0.00370 D13 -0.00621 -0.00000 -0.00012 -0.00006 -0.00018 -0.00639 D14 3.12327 -0.00001 -0.00032 -0.00029 -0.00061 3.12266 D15 -3.14049 -0.00000 0.00001 -0.00001 -0.00000 -3.14050 D16 -0.01101 -0.00001 -0.00019 -0.00025 -0.00043 -0.01144 D17 0.01235 0.00000 0.00028 -0.00006 0.00022 0.01258 D18 -3.13129 -0.00000 0.00019 -0.00005 0.00014 -3.13114 D19 -3.11706 0.00001 0.00048 0.00018 0.00065 -3.11641 D20 0.02248 0.00000 0.00039 0.00019 0.00057 0.02306 D21 -0.01064 0.00000 -0.00027 0.00018 -0.00009 -0.01073 D22 3.13613 0.00000 -0.00015 0.00008 -0.00007 3.13606 D23 3.13290 0.00000 -0.00018 0.00017 -0.00001 3.13289 D24 -0.00351 0.00000 -0.00007 0.00007 0.00000 -0.00351 D25 0.15186 0.00000 0.00292 0.00005 0.00297 0.15483 D26 -3.01996 0.00001 0.00258 0.00016 0.00273 -3.01722 D27 -2.99180 0.00000 0.00283 0.00006 0.00289 -2.98891 D28 0.11957 0.00001 0.00249 0.00017 0.00265 0.12222 D29 -3.11551 0.00003 0.00039 0.00071 0.00110 -3.11441 D30 0.05675 0.00004 0.00068 0.00099 0.00167 0.05842 D31 0.05721 0.00002 0.00074 0.00059 0.00133 0.05855 D32 -3.05371 0.00003 0.00103 0.00088 0.00191 -3.05180 D33 0.36699 0.00000 0.00468 -0.00019 0.00450 0.37148 D34 -2.80430 -0.00000 0.00440 -0.00045 0.00395 -2.80035 D35 -2.80430 -0.00000 0.00440 -0.00045 0.00395 -2.80035 D36 0.30760 -0.00001 0.00411 -0.00071 0.00340 0.31101 D37 -3.11551 0.00003 0.00039 0.00071 0.00110 -3.11441 D38 0.05721 0.00002 0.00074 0.00059 0.00133 0.05855 D39 0.05675 0.00004 0.00068 0.00099 0.00167 0.05842 D40 -3.05371 0.00003 0.00103 0.00088 0.00191 -3.05180 D41 0.15186 0.00000 0.00292 0.00005 0.00297 0.15483 D42 -2.99180 0.00000 0.00283 0.00006 0.00289 -2.98891 D43 -3.01996 0.00001 0.00258 0.00016 0.00273 -3.01722 D44 0.11957 0.00001 0.00249 0.00017 0.00265 0.12222 D45 -3.13129 -0.00000 0.00019 -0.00005 0.00014 -3.13114 D46 0.02248 0.00000 0.00039 0.00019 0.00057 0.02306 D47 0.01235 0.00000 0.00028 -0.00006 0.00022 0.01258 D48 -3.11706 0.00001 0.00048 0.00018 0.00065 -3.11641 D49 3.13290 0.00000 -0.00018 0.00017 -0.00001 3.13289 D50 -0.00351 0.00000 -0.00007 0.00007 0.00000 -0.00351 D51 -0.01064 0.00000 -0.00027 0.00018 -0.00009 -0.01073 D52 3.13613 0.00000 -0.00015 0.00008 -0.00007 3.13606 D53 -0.00621 -0.00000 -0.00012 -0.00006 -0.00018 -0.00639 D54 -3.14049 -0.00000 0.00001 -0.00001 -0.00000 -3.14050 D55 3.12327 -0.00001 -0.00032 -0.00029 -0.00061 3.12266 D56 -0.01101 -0.00001 -0.00019 -0.00025 -0.00043 -0.01144 D57 -0.00207 0.00000 -0.00005 0.00005 -0.00000 -0.00207 D58 -3.13794 0.00000 0.00006 0.00011 0.00017 -3.13777 D59 3.13218 -0.00000 -0.00019 0.00001 -0.00018 3.13200 D60 -0.00369 0.00000 -0.00007 0.00006 -0.00001 -0.00370 D61 0.00380 0.00000 0.00007 0.00007 0.00013 0.00393 D62 -3.13754 0.00000 0.00009 0.00005 0.00014 -3.13740 D63 3.13966 -0.00000 -0.00005 0.00001 -0.00004 3.13963 D64 -0.00167 -0.00000 -0.00003 0.00000 -0.00003 -0.00170 D65 0.00272 -0.00000 0.00010 -0.00018 -0.00009 0.00263 D66 3.13910 -0.00000 -0.00002 -0.00009 -0.00011 3.13899 D67 -3.13913 -0.00000 0.00008 -0.00017 -0.00009 -3.13922 D68 -0.00275 -0.00000 -0.00003 -0.00008 -0.00011 -0.00286 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.025494 0.001800 NO RMS Displacement 0.006692 0.001200 NO Predicted change in Energy=-4.519916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048838 -0.143378 0.111407 2 6 0 0.008083 -0.056567 1.503097 3 6 0 1.249907 0.077007 2.132443 4 6 0 2.420252 0.120855 1.382008 5 6 0 2.384111 0.024466 -0.024027 6 6 0 1.123779 -0.101660 -0.639623 7 1 0 1.071971 -0.172308 -1.723824 8 6 0 3.580823 0.051525 -0.865875 9 6 0 4.869660 0.001495 -0.456977 10 6 0 6.045895 0.061648 -1.311076 11 6 0 6.098774 0.566811 -2.565195 12 6 0 7.261076 0.609327 -3.453343 13 6 0 8.476302 -0.049177 -3.175626 14 6 0 9.553085 0.036699 -4.051952 15 6 0 9.447982 0.775313 -5.234935 16 6 0 8.249697 1.425964 -5.532162 17 6 0 7.172256 1.341493 -4.653071 18 1 0 6.242135 1.853223 -4.890083 19 1 0 8.153075 2.000140 -6.449931 20 1 0 10.290329 0.836922 -5.918491 21 1 0 10.479207 -0.481052 -3.815774 22 1 0 8.574489 -0.642840 -2.271494 23 1 0 5.196912 1.022444 -2.973225 24 1 0 6.961769 -0.319174 -0.861217 25 1 0 5.077363 -0.122395 0.604971 26 1 0 3.383466 0.089661 -1.936875 27 1 0 3.372049 0.242864 1.890659 28 1 0 1.304109 0.154396 3.215320 29 1 0 -0.904027 -0.086838 2.092784 30 1 0 -1.007533 -0.243506 -0.390783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395556 0.000000 3 C 2.412446 1.398588 0.000000 4 C 2.789382 2.421714 1.390965 0.000000 5 C 2.442490 2.825629 2.437118 1.409798 0.000000 6 C 1.393132 2.416207 2.780680 2.411917 1.408298 7 H 2.150611 3.399746 3.868413 3.398529 2.156326 8 C 3.763975 4.288144 3.797859 2.530753 1.463407 9 C 4.953350 5.242155 4.451225 3.065242 2.523079 10 C 6.261891 6.662486 5.904198 4.516801 3.881564 11 C 6.742530 7.350926 6.768990 5.413946 4.533254 12 C 8.167549 8.809972 8.223048 6.859504 5.990581 13 C 9.137368 9.674773 8.967291 7.581338 6.859504 14 C 10.467231 11.044199 10.353315 8.967291 8.223048 15 C 10.936954 11.627760 11.044199 9.674773 8.809972 16 C 10.157677 10.936954 10.467231 9.137368 8.167549 17 C 8.777773 9.548735 9.094852 7.777768 6.788884 18 H 8.281163 9.131454 8.797338 7.546324 6.473577 19 H 10.719945 11.568129 11.180757 9.886164 8.858695 20 H 12.009123 12.712312 12.129478 10.758631 9.895103 21 H 11.241732 11.752235 10.994212 9.608642 8.953406 22 H 8.960438 9.379475 8.576849 7.197634 6.619455 23 H 6.196128 6.937267 6.522312 5.243163 4.195901 24 H 7.079938 7.349333 6.460985 5.084394 4.666254 25 H 5.149951 5.148647 4.125815 2.779064 2.769624 26 H 4.003809 4.821618 4.594734 3.455971 2.159155 27 H 3.875228 3.399431 2.142301 1.086062 2.165582 28 H 3.399031 2.157753 1.086991 2.146610 3.417112 29 H 2.158795 1.086550 2.160521 3.405755 3.912177 30 H 1.086883 2.157128 3.400799 3.876242 3.421924 6 7 8 9 10 6 C 0.000000 7 H 1.087735 0.000000 8 C 2.472190 2.660923 0.000000 9 C 3.751750 4.007187 1.353072 0.000000 10 C 4.970387 4.996501 2.504973 1.454865 0.000000 11 C 5.376361 5.150043 3.081118 2.504973 1.353072 12 C 6.788884 6.473577 4.533254 3.881564 2.523079 13 C 7.777768 7.546324 5.413946 4.516801 3.065242 14 C 9.094852 8.797338 6.768990 5.904198 4.451225 15 C 9.548735 9.131454 7.350926 6.662486 5.242155 16 C 8.777773 8.281163 6.742530 6.261891 4.953350 17 C 7.400982 6.934374 5.376361 4.970387 3.751750 18 H 6.934374 6.392070 5.150043 4.996501 4.007187 19 H 9.358860 8.786219 7.475579 7.119755 5.882669 20 H 10.619465 10.178010 8.435831 7.740138 6.312253 21 H 9.887160 9.641974 7.521520 6.556020 5.120771 22 H 7.646500 7.537182 5.233986 4.175332 2.795083 23 H 4.826979 4.472536 2.827605 2.735130 2.099201 24 H 5.846242 5.954442 3.401211 2.154799 1.089138 25 H 4.144910 4.633459 2.105534 1.089138 2.154799 26 H 2.612595 2.336028 1.089699 2.099201 2.735130 27 H 3.402315 4.304326 2.771043 2.795083 4.175332 28 H 3.867644 4.955378 4.674416 5.120771 6.556020 29 H 3.402684 4.298647 5.374634 6.312253 7.740138 30 H 2.150472 2.471114 4.622311 5.882669 7.119755 11 12 13 14 15 11 C 0.000000 12 C 1.463407 0.000000 13 C 2.530753 1.409798 0.000000 14 C 3.797859 2.437118 1.390965 0.000000 15 C 4.288144 2.825629 2.421714 1.398588 0.000000 16 C 3.763975 2.442490 2.789382 2.412446 1.395556 17 C 2.472190 1.408298 2.411917 2.780680 2.416207 18 H 2.660923 2.156326 3.398529 3.868413 3.399746 19 H 4.622311 3.421924 3.876242 3.400799 2.157128 20 H 5.374634 3.912177 3.405755 2.160521 1.086550 21 H 4.674416 3.417112 2.146610 1.086991 2.157753 22 H 2.771043 2.165582 1.086062 2.142301 3.399431 23 H 1.089699 2.159155 3.455971 4.594734 4.821618 24 H 2.105534 2.769624 2.779064 4.125815 5.148647 25 H 3.401211 4.666254 5.084394 6.460985 7.349333 26 H 2.827605 4.195901 5.243163 6.522312 6.937267 27 H 5.233986 6.619455 7.197634 8.576849 9.379475 28 H 7.521520 8.953406 9.608642 10.994212 11.752235 29 H 8.435831 9.895103 10.758631 12.129478 12.712312 30 H 7.475579 8.858695 9.886164 11.180757 11.568129 16 17 18 19 20 16 C 0.000000 17 C 1.393132 0.000000 18 H 2.150611 1.087735 0.000000 19 H 1.086883 2.150472 2.471114 0.000000 20 H 2.158795 3.402684 4.298647 2.490654 0.000000 21 H 3.399031 3.867644 4.955378 4.301859 2.488804 22 H 3.875228 3.402315 4.304326 4.962084 4.293529 23 H 4.003809 2.612595 2.336028 4.667148 5.886586 24 H 5.149951 4.144910 4.633459 6.167021 6.163756 25 H 7.079938 5.846242 5.954442 7.983533 8.405406 26 H 6.196128 4.826979 4.472536 6.838624 8.007273 27 H 8.960438 7.646500 7.537182 9.773008 10.449800 28 H 11.241732 9.887160 9.641974 11.988836 12.831387 29 H 12.009123 10.619465 10.178010 12.623968 13.796647 30 H 10.719945 9.358860 8.786219 11.209994 12.623968 21 22 23 24 25 21 H 0.000000 22 H 2.457424 0.000000 23 H 5.556350 3.830616 0.000000 24 H 4.596519 2.166681 3.061900 0.000000 25 H 6.989388 4.557938 3.758781 2.395707 0.000000 26 H 7.362440 5.253117 2.287508 3.758781 3.061900 27 H 9.143256 6.721113 5.253117 4.557938 2.166681 28 H 11.576810 9.143256 7.362440 6.989388 4.596519 29 H 12.831387 10.449800 8.007273 8.405406 6.163756 30 H 11.988836 9.773008 6.838624 7.983533 6.167021 26 27 28 29 30 26 H 0.000000 27 H 3.830616 0.000000 28 H 5.556350 2.457424 0.000000 29 H 5.886586 4.293529 2.488804 0.000000 30 H 4.667148 4.962084 4.301859 2.490654 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 -0.082965 5.078161 1.333320 2 6 0 -0.596846 5.783163 0.244066 3 6 0 -0.931892 5.092088 -0.924782 4 6 0 -0.753815 3.714961 -1.005974 5 6 0 -0.226608 2.986706 0.079949 6 6 0 0.097298 3.699212 1.250728 7 1 0 0.500587 3.156589 2.102835 8 6 0 -0.004557 1.540552 0.050088 9 6 0 -0.097298 0.720896 -1.022463 10 6 0 0.097298 -0.720896 -1.022463 11 6 0 0.004557 -1.540552 0.050088 12 6 0 0.226608 -2.986706 0.079949 13 6 0 0.753815 -3.714961 -1.005974 14 6 0 0.931892 -5.092088 -0.924782 15 6 0 0.596846 -5.783163 0.244066 16 6 0 0.082965 -5.078161 1.333320 17 6 0 -0.097298 -3.699212 1.250728 18 1 0 -0.500587 -3.156589 2.102835 19 1 0 -0.177902 -5.602173 2.249112 20 1 0 0.740837 -6.858427 0.304606 21 1 0 1.341208 -5.630878 -1.775496 22 1 0 1.037414 -3.196422 -1.917139 23 1 0 -0.292765 -1.105650 1.003977 24 1 0 0.310390 -1.156940 -1.997491 25 1 0 -0.310390 1.156940 -1.997491 26 1 0 0.292765 1.105650 1.003977 27 1 0 -1.037414 3.196422 -1.917139 28 1 0 -1.341208 5.630878 -1.775496 29 1 0 -0.740837 6.858427 0.304606 30 1 0 0.177902 5.602173 2.249112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3206781 0.1527935 0.1452406 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 873.9932614431 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= 4.52D-04 NBF= 134 134 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 134 134 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133846/Gau-95017.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000802 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (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) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) 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) = -618.111256840 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012781 -0.000000192 0.000008668 2 6 0.000007878 -0.000001395 -0.000006672 3 6 -0.000014759 0.000002522 0.000007381 4 6 0.000026045 -0.000004173 -0.000028169 5 6 -0.000061060 0.000002863 0.000051689 6 6 0.000028693 0.000003024 -0.000013388 7 1 -0.000003068 -0.000002112 0.000002191 8 6 0.000099608 0.000000033 -0.000036431 9 6 -0.000162949 -0.000001743 0.000061855 10 6 0.000110537 0.000025287 -0.000132377 11 6 -0.000066029 -0.000015117 0.000081613 12 6 0.000065842 -0.000005012 -0.000045254 13 6 -0.000032673 0.000007151 0.000019251 14 6 0.000010802 -0.000000744 -0.000012706 15 6 -0.000008192 0.000001536 0.000006250 16 6 0.000012096 0.000000500 -0.000009589 17 6 -0.000022504 -0.000005804 0.000021715 18 1 0.000003619 0.000001865 -0.000001451 19 1 -0.000001250 -0.000001604 0.000000029 20 1 0.000001800 -0.000002478 -0.000000047 21 1 0.000001105 0.000002935 0.000000404 22 1 -0.000002084 -0.000003466 -0.000002054 23 1 -0.000001202 0.000001048 0.000000077 24 1 -0.000008400 0.000003785 0.000030270 25 1 0.000028736 -0.000012920 -0.000002907 26 1 0.000000160 -0.000000580 -0.000001479 27 1 -0.000000101 0.000004447 -0.000000886 28 1 -0.000000885 -0.000003033 -0.000000109 29 1 0.000000092 0.000001628 0.000002593 30 1 0.000000924 0.000001751 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162949 RMS 0.000034069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077433 RMS 0.000013658 Search for a local minimum. Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.45D-07 DEPred=-4.52D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.23D-02 DXMaxT set to 5.83D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00373 0.01268 0.01754 0.01777 Eigenvalues --- 0.01978 0.01993 0.02004 0.02057 0.02067 Eigenvalues --- 0.02081 0.02087 0.02093 0.02123 0.02126 Eigenvalues --- 0.02133 0.02133 0.02137 0.02147 0.02147 Eigenvalues --- 0.02162 0.02164 0.02168 0.02168 0.02356 Eigenvalues --- 0.02695 0.02766 0.15271 0.15973 0.15997 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16102 0.21866 0.21928 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.22001 0.22104 0.23464 Eigenvalues --- 0.23482 0.25000 0.25294 0.34735 0.34805 Eigenvalues --- 0.34860 0.35017 0.35076 0.35078 0.35164 Eigenvalues --- 0.35164 0.35176 0.35176 0.35216 0.35216 Eigenvalues --- 0.35270 0.35273 0.35932 0.36714 0.40509 Eigenvalues --- 0.41103 0.41395 0.41641 0.41682 0.44846 Eigenvalues --- 0.44892 0.45221 0.45287 0.46340 0.46348 Eigenvalues --- 0.46973 0.47005 0.54149 0.55966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.37855655D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.54169 -0.77071 0.22386 0.00516 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082194 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.96D-11 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63722 -0.00000 -0.00001 0.00000 -0.00000 2.63721 R2 2.63264 0.00001 0.00001 0.00002 0.00003 2.63267 R3 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R4 2.64295 -0.00000 -0.00000 -0.00000 -0.00001 2.64294 R5 2.05328 0.00000 0.00000 0.00000 0.00000 2.05329 R6 2.62854 0.00001 0.00001 0.00002 0.00003 2.62857 R7 2.05411 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R8 2.66413 -0.00002 -0.00003 -0.00004 -0.00007 2.66406 R9 2.05236 -0.00000 -0.00000 0.00001 0.00000 2.05236 R10 2.66130 -0.00001 -0.00002 -0.00001 -0.00004 2.66126 R11 2.76544 0.00004 0.00008 0.00005 0.00012 2.76556 R12 2.05552 -0.00000 -0.00000 -0.00000 -0.00001 2.05551 R13 2.55693 -0.00006 -0.00009 -0.00003 -0.00013 2.55681 R14 2.05923 0.00000 0.00001 -0.00001 -0.00000 2.05923 R15 2.74930 0.00008 0.00015 0.00014 0.00029 2.74959 R16 2.05817 0.00000 0.00000 0.00000 0.00001 2.05818 R17 2.55693 -0.00006 -0.00009 -0.00003 -0.00013 2.55681 R18 2.05817 0.00000 0.00000 0.00000 0.00001 2.05818 R19 2.76544 0.00004 0.00008 0.00005 0.00012 2.76556 R20 2.05923 0.00000 0.00001 -0.00001 -0.00000 2.05923 R21 2.66413 -0.00002 -0.00003 -0.00004 -0.00007 2.66406 R22 2.66130 -0.00001 -0.00002 -0.00001 -0.00004 2.66126 R23 2.62854 0.00001 0.00001 0.00002 0.00003 2.62857 R24 2.05236 -0.00000 -0.00000 0.00001 0.00000 2.05236 R25 2.64295 -0.00000 -0.00000 -0.00000 -0.00001 2.64294 R26 2.05411 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R27 2.63722 -0.00000 -0.00001 0.00000 -0.00000 2.63721 R28 2.05328 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63264 0.00001 0.00001 0.00002 0.00003 2.63267 R30 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R31 2.05552 -0.00000 -0.00000 -0.00000 -0.00001 2.05551 A1 2.09602 -0.00000 -0.00001 -0.00001 -0.00002 2.09600 A2 2.09725 0.00000 0.00001 0.00000 0.00002 2.09727 A3 2.08991 0.00000 -0.00000 0.00000 0.00000 2.08991 A4 2.08392 0.00000 0.00001 0.00002 0.00003 2.08394 A5 2.10045 0.00000 0.00001 0.00000 0.00001 2.10046 A6 2.09880 -0.00000 -0.00002 -0.00002 -0.00003 2.09877 A7 2.10287 -0.00000 -0.00000 -0.00001 -0.00001 2.10286 A8 2.09365 0.00000 -0.00000 -0.00000 -0.00000 2.09365 A9 2.08664 0.00000 0.00000 0.00001 0.00001 2.08665 A10 2.11104 -0.00001 -0.00002 -0.00002 -0.00004 2.11100 A11 2.08087 0.00000 -0.00001 0.00004 0.00003 2.08089 A12 2.09121 0.00000 0.00003 -0.00001 0.00001 2.09123 A13 2.05445 0.00002 0.00003 0.00005 0.00008 2.05454 A14 2.15496 -0.00002 0.00001 -0.00009 -0.00008 2.15488 A15 2.07377 -0.00000 -0.00004 0.00004 -0.00000 2.07377 A16 2.11801 -0.00001 -0.00001 -0.00003 -0.00004 2.11797 A17 2.08899 0.00000 -0.00001 0.00000 -0.00001 2.08898 A18 2.07618 0.00001 0.00002 0.00003 0.00005 2.07623 A19 2.21982 -0.00001 -0.00001 -0.00006 -0.00007 2.21975 A20 2.00197 0.00001 -0.00002 0.00002 0.00000 2.00197 A21 2.06102 0.00001 0.00003 0.00004 0.00007 2.06109 A22 2.20330 -0.00003 0.00000 -0.00008 -0.00008 2.20322 A23 2.07204 0.00005 0.00016 0.00012 0.00028 2.07232 A24 2.00747 -0.00001 -0.00016 -0.00004 -0.00020 2.00727 A25 2.20330 -0.00003 0.00000 -0.00008 -0.00008 2.20322 A26 2.00747 -0.00001 -0.00016 -0.00004 -0.00020 2.00727 A27 2.07204 0.00005 0.00016 0.00012 0.00028 2.07232 A28 2.21982 -0.00001 -0.00001 -0.00006 -0.00007 2.21975 A29 2.06102 0.00001 0.00003 0.00004 0.00007 2.06109 A30 2.00197 0.00001 -0.00002 0.00002 0.00000 2.00197 A31 2.15496 -0.00002 0.00001 -0.00009 -0.00008 2.15488 A32 2.07377 -0.00000 -0.00004 0.00004 -0.00000 2.07377 A33 2.05445 0.00002 0.00003 0.00005 0.00008 2.05454 A34 2.11104 -0.00001 -0.00002 -0.00002 -0.00004 2.11100 A35 2.09121 0.00000 0.00003 -0.00001 0.00001 2.09123 A36 2.08087 0.00000 -0.00001 0.00004 0.00003 2.08089 A37 2.10287 -0.00000 -0.00000 -0.00001 -0.00001 2.10286 A38 2.08664 0.00000 0.00000 0.00001 0.00001 2.08665 A39 2.09365 0.00000 -0.00000 -0.00000 -0.00000 2.09365 A40 2.08392 0.00000 0.00001 0.00002 0.00003 2.08394 A41 2.09880 -0.00000 -0.00002 -0.00002 -0.00003 2.09877 A42 2.10045 0.00000 0.00001 0.00000 0.00001 2.10046 A43 2.09602 -0.00000 -0.00001 -0.00001 -0.00002 2.09600 A44 2.09725 0.00000 0.00001 0.00000 0.00002 2.09727 A45 2.08991 0.00000 -0.00000 0.00000 0.00000 2.08991 A46 2.11801 -0.00001 -0.00001 -0.00003 -0.00004 2.11797 A47 2.07618 0.00001 0.00002 0.00003 0.00005 2.07623 A48 2.08899 0.00000 -0.00001 0.00000 -0.00001 2.08898 D1 0.00393 0.00000 0.00002 0.00000 0.00003 0.00396 D2 3.13963 -0.00000 0.00001 -0.00003 -0.00001 3.13961 D3 -3.13740 0.00000 0.00001 0.00003 0.00004 -3.13736 D4 -0.00170 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D5 0.00263 -0.00000 -0.00010 0.00006 -0.00003 0.00260 D6 3.13899 -0.00000 -0.00004 -0.00002 -0.00005 3.13894 D7 -3.13922 -0.00000 -0.00009 0.00004 -0.00005 -3.13927 D8 -0.00286 -0.00000 -0.00003 -0.00004 -0.00007 -0.00293 D9 -0.00207 0.00000 0.00003 -0.00002 0.00001 -0.00206 D10 3.13200 0.00000 0.00001 0.00003 0.00004 3.13205 D11 -3.13777 0.00000 0.00004 0.00001 0.00005 -3.13772 D12 -0.00370 0.00000 0.00003 0.00006 0.00008 -0.00361 D13 -0.00639 -0.00000 -0.00000 -0.00004 -0.00004 -0.00643 D14 3.12266 -0.00000 -0.00010 -0.00002 -0.00012 3.12255 D15 -3.14050 -0.00000 0.00001 -0.00008 -0.00007 -3.14057 D16 -0.01144 -0.00000 -0.00009 -0.00006 -0.00015 -0.01159 D17 0.01258 0.00000 -0.00007 0.00010 0.00003 0.01261 D18 -3.13114 -0.00000 -0.00003 -0.00002 -0.00006 -3.13120 D19 -3.11641 0.00000 0.00003 0.00008 0.00011 -3.11630 D20 0.02306 0.00000 0.00007 -0.00004 0.00002 0.02308 D21 -0.01073 0.00000 0.00012 -0.00011 0.00000 -0.01073 D22 3.13606 0.00000 0.00006 -0.00003 0.00002 3.13608 D23 3.13289 0.00000 0.00008 0.00000 0.00009 3.13297 D24 -0.00351 0.00000 0.00003 0.00008 0.00011 -0.00340 D25 0.15483 -0.00000 -0.00012 -0.00001 -0.00013 0.15470 D26 -3.01722 0.00000 -0.00006 0.00017 0.00010 -3.01712 D27 -2.98891 -0.00000 -0.00008 -0.00013 -0.00021 -2.98913 D28 0.12222 0.00000 -0.00003 0.00004 0.00002 0.12223 D29 -3.11441 0.00001 0.00018 0.00009 0.00027 -3.11414 D30 0.05842 0.00001 0.00025 0.00002 0.00026 0.05868 D31 0.05855 0.00000 0.00012 -0.00009 0.00003 0.05858 D32 -3.05180 0.00000 0.00019 -0.00016 0.00003 -3.05178 D33 0.37148 -0.00001 -0.00122 -0.00010 -0.00132 0.37017 D34 -2.80035 -0.00001 -0.00128 -0.00002 -0.00130 -2.80165 D35 -2.80035 -0.00001 -0.00128 -0.00002 -0.00130 -2.80165 D36 0.31101 -0.00001 -0.00135 0.00006 -0.00129 0.30972 D37 -3.11441 0.00001 0.00018 0.00009 0.00027 -3.11414 D38 0.05855 0.00000 0.00012 -0.00009 0.00003 0.05858 D39 0.05842 0.00001 0.00025 0.00002 0.00026 0.05868 D40 -3.05180 0.00000 0.00019 -0.00016 0.00003 -3.05178 D41 0.15483 -0.00000 -0.00012 -0.00001 -0.00013 0.15470 D42 -2.98891 -0.00000 -0.00008 -0.00013 -0.00021 -2.98913 D43 -3.01722 0.00000 -0.00006 0.00017 0.00010 -3.01712 D44 0.12222 0.00000 -0.00003 0.00004 0.00002 0.12223 D45 -3.13114 -0.00000 -0.00003 -0.00002 -0.00006 -3.13120 D46 0.02306 0.00000 0.00007 -0.00004 0.00002 0.02308 D47 0.01258 0.00000 -0.00007 0.00010 0.00003 0.01261 D48 -3.11641 0.00000 0.00003 0.00008 0.00011 -3.11630 D49 3.13289 0.00000 0.00008 0.00000 0.00009 3.13297 D50 -0.00351 0.00000 0.00003 0.00008 0.00011 -0.00340 D51 -0.01073 0.00000 0.00012 -0.00011 0.00000 -0.01073 D52 3.13606 0.00000 0.00006 -0.00003 0.00002 3.13608 D53 -0.00639 -0.00000 -0.00000 -0.00004 -0.00004 -0.00643 D54 -3.14050 -0.00000 0.00001 -0.00008 -0.00007 -3.14057 D55 3.12266 -0.00000 -0.00010 -0.00002 -0.00012 3.12255 D56 -0.01144 -0.00000 -0.00009 -0.00006 -0.00015 -0.01159 D57 -0.00207 0.00000 0.00003 -0.00002 0.00001 -0.00206 D58 -3.13777 0.00000 0.00004 0.00001 0.00005 -3.13772 D59 3.13200 0.00000 0.00001 0.00003 0.00004 3.13205 D60 -0.00370 0.00000 0.00003 0.00006 0.00008 -0.00361 D61 0.00393 0.00000 0.00002 0.00000 0.00003 0.00396 D62 -3.13740 0.00000 0.00001 0.00003 0.00004 -3.13736 D63 3.13963 -0.00000 0.00001 -0.00003 -0.00001 3.13961 D64 -0.00170 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D65 0.00263 -0.00000 -0.00010 0.00006 -0.00003 0.00260 D66 3.13899 -0.00000 -0.00004 -0.00002 -0.00005 3.13894 D67 -3.13922 -0.00000 -0.00009 0.00004 -0.00005 -3.13927 D68 -0.00286 -0.00000 -0.00003 -0.00004 -0.00007 -0.00293 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002972 0.001800 NO RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-6.683133D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048824 -0.142494 0.111211 2 6 0 0.008125 -0.056524 1.502949 3 6 0 1.249977 0.076219 2.132410 4 6 0 2.420366 0.120088 1.382013 5 6 0 2.384163 0.024507 -0.024037 6 6 0 1.123840 -0.100798 -0.639776 7 1 0 1.072025 -0.170836 -1.724013 8 6 0 3.580984 0.051703 -0.865840 9 6 0 4.869693 0.001204 -0.456820 10 6 0 6.046111 0.061827 -1.310898 11 6 0 6.098698 0.566594 -2.565116 12 6 0 7.261037 0.609280 -3.453315 13 6 0 8.476497 -0.048549 -3.175215 14 6 0 9.553266 0.037374 -4.051580 15 6 0 9.447823 0.775322 -5.234945 16 6 0 8.249253 1.425273 -5.532544 17 6 0 7.171841 1.340789 -4.653393 18 1 0 6.241509 1.852009 -4.890664 19 1 0 8.152365 1.998893 -6.450631 20 1 0 10.290152 0.836917 -5.918528 21 1 0 10.479643 -0.479789 -3.815115 22 1 0 8.574884 -0.641777 -2.270819 23 1 0 5.196597 1.021533 -2.973385 24 1 0 6.962068 -0.318312 -0.860626 25 1 0 5.077533 -0.123468 0.605012 26 1 0 3.383701 0.090609 -1.936824 27 1 0 3.372203 0.241555 1.890722 28 1 0 1.304174 0.152908 3.215335 29 1 0 -0.903999 -0.086766 2.092620 30 1 0 -1.007547 -0.241933 -0.391058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395554 0.000000 3 C 2.412461 1.398584 0.000000 4 C 2.789406 2.421719 1.390982 0.000000 5 C 2.442459 2.825564 2.437071 1.409760 0.000000 6 C 1.393148 2.416206 2.780694 2.411928 1.408279 7 H 2.150616 3.399740 3.868423 3.398537 2.156335 8 C 3.764020 4.288146 3.797854 2.530721 1.463472 9 C 4.953293 5.242029 4.451076 3.065068 2.523034 10 C 6.261978 6.662508 5.904191 4.516767 3.881658 11 C 6.742222 7.350681 6.768848 5.413808 4.533069 12 C 8.167318 8.809800 8.222975 6.859431 5.990476 13 C 9.137315 9.674637 8.967108 7.581127 6.859431 14 C 10.467154 11.044063 10.353156 8.967108 8.222975 15 C 10.936639 11.627514 11.044063 9.674637 8.809800 16 C 10.157162 10.936639 10.467154 9.137315 8.167318 17 C 8.777219 9.548396 9.094764 7.777708 6.788623 18 H 8.280404 9.131039 8.797294 7.546334 6.473248 19 H 10.719273 11.567750 11.180708 9.886153 8.858412 20 H 12.008806 12.712067 12.129345 10.758497 9.894933 21 H 11.241816 11.752177 10.994040 9.608430 8.953401 22 H 8.960563 9.379403 8.576607 7.197340 6.619440 23 H 6.195492 6.936859 6.522159 5.243047 4.195533 24 H 7.080112 7.349310 6.460797 5.084160 4.666329 25 H 5.150121 5.148755 4.125894 2.779134 2.769809 26 H 4.003875 4.821639 4.594741 3.455945 2.159212 27 H 3.875252 3.399447 2.142333 1.086063 2.165557 28 H 3.399038 2.157747 1.086990 2.146633 3.417074 29 H 2.158799 1.086553 2.160501 3.405754 3.912113 30 H 1.086882 2.157135 3.400813 3.876265 3.421899 6 7 8 9 10 6 C 0.000000 7 H 1.087731 0.000000 8 C 2.472229 2.660988 0.000000 9 C 3.751705 4.007201 1.353004 0.000000 10 C 4.970473 4.996632 2.505001 1.455020 0.000000 11 C 5.376017 5.149631 3.080834 2.505001 1.353004 12 C 6.788623 6.473248 4.533069 3.881658 2.523034 13 C 7.777708 7.546334 5.413808 4.516767 3.065068 14 C 9.094764 8.797294 6.768848 5.904191 4.451076 15 C 9.548396 9.131039 7.350681 6.662508 5.242029 16 C 8.777219 8.280404 6.742222 6.261978 4.953293 17 C 7.400379 6.933544 5.376017 4.970473 3.751705 18 H 6.933544 6.390865 5.149631 4.996632 4.007201 19 H 9.358147 8.785207 7.475224 7.119865 5.882635 20 H 10.619125 10.177593 8.435589 7.740158 6.312124 21 H 9.887237 9.642170 7.521450 6.555993 5.120611 22 H 7.646634 7.537485 5.233920 4.175219 2.794852 23 H 4.826251 4.471551 2.827105 2.735148 2.099184 24 H 5.846452 5.954813 3.401275 2.154805 1.089141 25 H 4.145082 4.633649 2.105648 1.089141 2.154805 26 H 2.612650 2.336127 1.089697 2.099184 2.735148 27 H 3.402317 4.304322 2.770969 2.794852 4.175219 28 H 3.867657 4.955387 4.674409 5.120611 6.555993 29 H 3.402693 4.298654 5.374638 6.312124 7.740158 30 H 2.150487 2.471122 4.622365 5.882635 7.119865 11 12 13 14 15 11 C 0.000000 12 C 1.463472 0.000000 13 C 2.530721 1.409760 0.000000 14 C 3.797854 2.437071 1.390982 0.000000 15 C 4.288146 2.825564 2.421719 1.398584 0.000000 16 C 3.764020 2.442459 2.789406 2.412461 1.395554 17 C 2.472229 1.408279 2.411928 2.780694 2.416206 18 H 2.660988 2.156335 3.398537 3.868423 3.399740 19 H 4.622365 3.421899 3.876265 3.400813 2.157135 20 H 5.374638 3.912113 3.405754 2.160501 1.086553 21 H 4.674409 3.417074 2.146633 1.086990 2.157747 22 H 2.770969 2.165557 1.086063 2.142333 3.399447 23 H 1.089697 2.159212 3.455945 4.594741 4.821639 24 H 2.105648 2.769809 2.779134 4.125894 5.148755 25 H 3.401275 4.666329 5.084160 6.460797 7.349310 26 H 2.827105 4.195533 5.243047 6.522159 6.936859 27 H 5.233920 6.619440 7.197340 8.576607 9.379403 28 H 7.521450 8.953401 9.608430 10.994040 11.752177 29 H 8.435589 9.894933 10.758497 12.129345 12.712067 30 H 7.475224 8.858412 9.886153 11.180708 11.567750 16 17 18 19 20 16 C 0.000000 17 C 1.393148 0.000000 18 H 2.150616 1.087731 0.000000 19 H 1.086882 2.150487 2.471122 0.000000 20 H 2.158799 3.402693 4.298654 2.490673 0.000000 21 H 3.399038 3.867657 4.955387 4.301863 2.488768 22 H 3.875252 3.402317 4.304322 4.962105 4.293537 23 H 4.003875 2.612650 2.336127 4.667231 5.886617 24 H 5.150121 4.145082 4.633649 6.167203 6.163851 25 H 7.080112 5.846452 5.954813 7.983803 8.405373 26 H 6.195492 4.826251 4.471551 6.837848 8.006873 27 H 8.960563 7.646634 7.537485 9.773247 10.449730 28 H 11.241816 9.887237 9.642170 11.989007 12.831334 29 H 12.008806 10.619125 10.177593 12.623583 13.796402 30 H 10.719273 9.358147 8.785207 11.209092 12.623583 21 22 23 24 25 21 H 0.000000 22 H 2.457478 0.000000 23 H 5.556353 3.830538 0.000000 24 H 4.596565 2.166667 3.061997 0.000000 25 H 6.989083 4.557467 3.759006 2.395315 0.000000 26 H 7.362454 5.253220 2.286409 3.759006 3.061997 27 H 9.142900 6.720609 5.253220 4.557467 2.166667 28 H 11.576561 9.142900 7.362454 6.989083 4.596565 29 H 12.831334 10.449730 8.006873 8.405373 6.163851 30 H 11.989007 9.773247 6.837848 7.983803 6.167203 26 27 28 29 30 26 H 0.000000 27 H 3.830538 0.000000 28 H 5.556353 2.457478 0.000000 29 H 5.886617 4.293537 2.488768 0.000000 30 H 4.667231 4.962105 4.301863 2.490673 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 -0.083118 5.077901 1.333694 2 6 0 -0.596129 5.783114 0.244168 3 6 0 -0.930505 5.092261 -0.925000 4 6 0 -0.752630 3.715093 -1.006242 5 6 0 -0.226276 2.986679 0.079938 6 6 0 0.096981 3.698918 1.251035 7 1 0 0.499635 3.156129 2.103331 8 6 0 -0.004549 1.540410 0.050015 9 6 0 -0.096981 0.721017 -1.022678 10 6 0 0.096981 -0.721017 -1.022678 11 6 0 0.004549 -1.540410 0.050015 12 6 0 0.226276 -2.986679 0.079938 13 6 0 0.752630 -3.715093 -1.006242 14 6 0 0.930505 -5.092261 -0.925000 15 6 0 0.596129 -5.783114 0.244168 16 6 0 0.083118 -5.077901 1.333694 17 6 0 -0.096981 -3.698918 1.251035 18 1 0 -0.499635 -3.156129 2.103331 19 1 0 -0.177183 -5.601744 2.249741 20 1 0 0.740009 -6.858394 0.304736 21 1 0 1.339103 -5.631252 -1.775931 22 1 0 1.035796 -3.196682 -1.917614 23 1 0 -0.291982 -1.105289 1.004048 24 1 0 0.309241 -1.157045 -1.997897 25 1 0 -0.309241 1.157045 -1.997897 26 1 0 0.291982 1.105289 1.004048 27 1 0 -1.035796 3.196682 -1.917614 28 1 0 -1.339103 5.631252 -1.775931 29 1 0 -0.740009 6.858394 0.304736 30 1 0 0.177183 5.601744 2.249741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3205343 0.1528044 0.1452429 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 873.9992928791 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= 4.52D-04 NBF= 134 134 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 134 134 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133846/Gau-95017.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000060 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (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) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) 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) = -618.111256917 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000445 0.000000575 0.000001219 2 6 0.000001995 0.000000245 -0.000000671 3 6 -0.000002130 -0.000000145 0.000001531 4 6 0.000003148 -0.000000975 0.000001078 5 6 -0.000011820 0.000001161 0.000001386 6 6 0.000004043 -0.000001835 -0.000000545 7 1 -0.000000092 -0.000000181 0.000000208 8 6 0.000012056 0.000002234 -0.000003463 9 6 -0.000015446 -0.000000509 0.000009434 10 6 0.000013770 0.000001261 -0.000011689 11 6 -0.000007811 -0.000004141 0.000009174 12 6 0.000004864 0.000001964 -0.000010746 13 6 0.000000196 -0.000000527 0.000003421 14 6 0.000002127 0.000000147 -0.000001535 15 6 -0.000001343 -0.000000538 0.000001548 16 6 0.000001067 -0.000000854 -0.000000382 17 6 -0.000001298 0.000000602 0.000004238 18 1 0.000000271 0.000000101 0.000000032 19 1 0.000000101 -0.000000446 -0.000000025 20 1 0.000000199 -0.000000164 0.000000030 21 1 0.000000178 -0.000000100 -0.000000628 22 1 0.000000134 0.000000821 -0.000001959 23 1 0.000001378 -0.000000285 -0.000000350 24 1 -0.000004588 0.000000191 0.000001340 25 1 0.000002682 0.000000665 -0.000003905 26 1 -0.000000691 -0.000000024 0.000001275 27 1 -0.000002040 0.000000035 -0.000000605 28 1 -0.000000591 0.000000285 0.000000072 29 1 0.000000009 0.000000071 0.000000250 30 1 0.000000077 0.000000366 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015446 RMS 0.000003969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011771 RMS 0.000001860 Search for a local minimum. Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.64D-08 DEPred=-6.68D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.81D-03 DXMaxT set to 5.83D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00340 0.01268 0.01754 0.01781 Eigenvalues --- 0.01977 0.01993 0.02004 0.02059 0.02067 Eigenvalues --- 0.02087 0.02093 0.02095 0.02122 0.02126 Eigenvalues --- 0.02133 0.02134 0.02138 0.02147 0.02147 Eigenvalues --- 0.02161 0.02164 0.02168 0.02168 0.02401 Eigenvalues --- 0.02695 0.03006 0.14108 0.15975 0.15997 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16152 0.21316 0.21979 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.22005 0.22110 0.23464 Eigenvalues --- 0.23482 0.25000 0.25522 0.34136 0.34735 Eigenvalues --- 0.34813 0.34860 0.35076 0.35083 0.35128 Eigenvalues --- 0.35164 0.35165 0.35176 0.35177 0.35216 Eigenvalues --- 0.35220 0.35270 0.35286 0.36714 0.39714 Eigenvalues --- 0.41103 0.41355 0.41641 0.41729 0.44846 Eigenvalues --- 0.44938 0.45202 0.45287 0.46348 0.46360 Eigenvalues --- 0.46922 0.47005 0.54149 0.56604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.80515840D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07195 -0.02666 -0.04530 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025113 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.16D-11 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 -0.00000 -0.00000 -0.00000 -0.00000 2.63721 R2 2.63267 0.00000 0.00000 -0.00000 0.00000 2.63267 R3 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R4 2.64294 -0.00000 -0.00000 -0.00000 -0.00000 2.64294 R5 2.05329 0.00000 0.00000 -0.00000 0.00000 2.05329 R6 2.62857 0.00000 0.00000 0.00000 0.00000 2.62858 R7 2.05411 0.00000 -0.00000 0.00000 0.00000 2.05411 R8 2.66406 0.00000 -0.00001 0.00001 0.00000 2.66406 R9 2.05236 -0.00000 0.00000 -0.00001 -0.00001 2.05236 R10 2.66126 -0.00000 -0.00001 -0.00000 -0.00001 2.66125 R11 2.76556 0.00001 0.00002 0.00001 0.00003 2.76559 R12 2.05551 -0.00000 -0.00000 0.00000 -0.00000 2.05551 R13 2.55681 -0.00000 -0.00002 0.00001 -0.00001 2.55679 R14 2.05923 -0.00000 0.00000 -0.00000 -0.00000 2.05923 R15 2.74959 0.00001 0.00004 -0.00000 0.00004 2.74963 R16 2.05818 -0.00000 0.00000 -0.00001 -0.00001 2.05817 R17 2.55681 -0.00000 -0.00002 0.00001 -0.00001 2.55679 R18 2.05818 -0.00000 0.00000 -0.00001 -0.00001 2.05817 R19 2.76556 0.00001 0.00002 0.00001 0.00003 2.76559 R20 2.05923 -0.00000 0.00000 -0.00000 -0.00000 2.05923 R21 2.66406 0.00000 -0.00001 0.00001 0.00000 2.66406 R22 2.66126 -0.00000 -0.00001 -0.00000 -0.00001 2.66125 R23 2.62857 0.00000 0.00000 0.00000 0.00000 2.62858 R24 2.05236 -0.00000 0.00000 -0.00001 -0.00001 2.05236 R25 2.64294 -0.00000 -0.00000 -0.00000 -0.00000 2.64294 R26 2.05411 0.00000 -0.00000 0.00000 0.00000 2.05411 R27 2.63721 -0.00000 -0.00000 -0.00000 -0.00000 2.63721 R28 2.05329 0.00000 0.00000 -0.00000 0.00000 2.05329 R29 2.63267 0.00000 0.00000 -0.00000 0.00000 2.63267 R30 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R31 2.05551 -0.00000 -0.00000 0.00000 -0.00000 2.05551 A1 2.09600 0.00000 -0.00000 0.00000 0.00000 2.09600 A2 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A3 2.08991 -0.00000 0.00000 -0.00000 0.00000 2.08991 A4 2.08394 0.00000 0.00000 0.00000 0.00000 2.08395 A5 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A6 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A7 2.10286 -0.00000 -0.00000 -0.00000 -0.00001 2.10285 A8 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A9 2.08665 0.00000 0.00000 0.00000 0.00001 2.08666 A10 2.11100 -0.00000 -0.00001 0.00000 -0.00000 2.11099 A11 2.08089 -0.00000 0.00000 -0.00000 0.00000 2.08089 A12 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A13 2.05454 0.00000 0.00001 -0.00001 0.00001 2.05454 A14 2.15488 0.00000 -0.00001 0.00001 -0.00000 2.15487 A15 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A16 2.11797 -0.00000 -0.00001 0.00000 -0.00001 2.11796 A17 2.08898 0.00000 -0.00000 0.00000 0.00000 2.08898 A18 2.07623 0.00000 0.00001 -0.00000 0.00000 2.07623 A19 2.21975 0.00000 -0.00001 0.00001 0.00000 2.21975 A20 2.00197 -0.00000 0.00001 -0.00002 -0.00001 2.00197 A21 2.06109 -0.00000 -0.00000 0.00000 -0.00000 2.06109 A22 2.20322 0.00000 -0.00004 0.00003 -0.00001 2.20321 A23 2.07232 0.00000 0.00005 -0.00002 0.00003 2.07235 A24 2.00727 -0.00000 -0.00001 -0.00001 -0.00002 2.00725 A25 2.20322 0.00000 -0.00004 0.00003 -0.00001 2.20321 A26 2.00727 -0.00000 -0.00001 -0.00001 -0.00002 2.00725 A27 2.07232 0.00000 0.00005 -0.00002 0.00003 2.07235 A28 2.21975 0.00000 -0.00001 0.00001 0.00000 2.21975 A29 2.06109 -0.00000 -0.00000 0.00000 -0.00000 2.06109 A30 2.00197 -0.00000 0.00001 -0.00002 -0.00001 2.00197 A31 2.15488 0.00000 -0.00001 0.00001 -0.00000 2.15487 A32 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A33 2.05454 0.00000 0.00001 -0.00001 0.00001 2.05454 A34 2.11100 -0.00000 -0.00001 0.00000 -0.00000 2.11099 A35 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A36 2.08089 -0.00000 0.00000 -0.00000 0.00000 2.08089 A37 2.10286 -0.00000 -0.00000 -0.00000 -0.00001 2.10285 A38 2.08665 0.00000 0.00000 0.00000 0.00001 2.08666 A39 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A40 2.08394 0.00000 0.00000 0.00000 0.00000 2.08395 A41 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A42 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A43 2.09600 0.00000 -0.00000 0.00000 0.00000 2.09600 A44 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A45 2.08991 -0.00000 0.00000 -0.00000 0.00000 2.08991 A46 2.11797 -0.00000 -0.00001 0.00000 -0.00001 2.11796 A47 2.07623 0.00000 0.00001 -0.00000 0.00000 2.07623 A48 2.08898 0.00000 -0.00000 0.00000 0.00000 2.08898 D1 0.00396 -0.00000 0.00001 -0.00000 0.00000 0.00396 D2 3.13961 0.00000 -0.00000 0.00000 -0.00000 3.13961 D3 -3.13736 -0.00000 0.00001 -0.00001 0.00000 -3.13736 D4 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D5 0.00260 -0.00000 -0.00001 -0.00001 -0.00002 0.00258 D6 3.13894 -0.00000 -0.00001 -0.00000 -0.00001 3.13893 D7 -3.13927 -0.00000 -0.00001 -0.00001 -0.00002 -3.13928 D8 -0.00293 -0.00000 -0.00001 0.00000 -0.00001 -0.00294 D9 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D10 3.13205 -0.00000 -0.00001 -0.00000 -0.00001 3.13204 D11 -3.13772 0.00000 0.00001 -0.00000 0.00001 -3.13771 D12 -0.00361 -0.00000 0.00001 -0.00001 -0.00001 -0.00362 D13 -0.00643 0.00000 -0.00001 0.00001 0.00000 -0.00643 D14 3.12255 -0.00000 -0.00004 0.00001 -0.00003 3.12252 D15 -3.14057 0.00000 -0.00001 0.00002 0.00001 -3.14055 D16 -0.01159 -0.00000 -0.00003 0.00001 -0.00002 -0.01161 D17 0.01261 -0.00000 0.00001 -0.00003 -0.00001 0.01259 D18 -3.13120 0.00000 0.00000 0.00001 0.00001 -3.13119 D19 -3.11630 -0.00000 0.00004 -0.00002 0.00002 -3.11628 D20 0.02308 0.00000 0.00003 0.00002 0.00004 0.02313 D21 -0.01073 0.00000 -0.00000 0.00003 0.00002 -0.01071 D22 3.13608 0.00000 -0.00000 0.00002 0.00001 3.13609 D23 3.13297 0.00000 0.00001 -0.00001 -0.00000 3.13297 D24 -0.00340 -0.00000 0.00001 -0.00002 -0.00001 -0.00342 D25 0.15470 0.00000 0.00013 0.00008 0.00020 0.15491 D26 -3.01712 -0.00000 0.00013 0.00001 0.00014 -3.01698 D27 -2.98913 0.00000 0.00012 0.00011 0.00023 -2.98890 D28 0.12223 0.00000 0.00012 0.00005 0.00017 0.12240 D29 -3.11414 -0.00000 0.00007 -0.00011 -0.00004 -3.11419 D30 0.05868 -0.00000 0.00009 -0.00010 -0.00001 0.05868 D31 0.05858 -0.00000 0.00006 -0.00004 0.00002 0.05860 D32 -3.05178 0.00000 0.00009 -0.00004 0.00005 -3.05172 D33 0.37017 0.00000 0.00011 -0.00004 0.00007 0.37024 D34 -2.80165 0.00000 0.00009 -0.00004 0.00004 -2.80161 D35 -2.80165 0.00000 0.00009 -0.00004 0.00004 -2.80161 D36 0.30972 -0.00000 0.00006 -0.00005 0.00001 0.30973 D37 -3.11414 -0.00000 0.00007 -0.00011 -0.00004 -3.11419 D38 0.05858 -0.00000 0.00006 -0.00004 0.00002 0.05860 D39 0.05868 -0.00000 0.00009 -0.00010 -0.00001 0.05868 D40 -3.05178 0.00000 0.00009 -0.00004 0.00005 -3.05172 D41 0.15470 0.00000 0.00013 0.00008 0.00020 0.15491 D42 -2.98913 0.00000 0.00012 0.00011 0.00023 -2.98890 D43 -3.01712 -0.00000 0.00013 0.00001 0.00014 -3.01698 D44 0.12223 0.00000 0.00012 0.00005 0.00017 0.12240 D45 -3.13120 0.00000 0.00000 0.00001 0.00001 -3.13119 D46 0.02308 0.00000 0.00003 0.00002 0.00004 0.02313 D47 0.01261 -0.00000 0.00001 -0.00003 -0.00001 0.01259 D48 -3.11630 -0.00000 0.00004 -0.00002 0.00002 -3.11628 D49 3.13297 0.00000 0.00001 -0.00001 -0.00000 3.13297 D50 -0.00340 -0.00000 0.00001 -0.00002 -0.00001 -0.00342 D51 -0.01073 0.00000 -0.00000 0.00003 0.00002 -0.01071 D52 3.13608 0.00000 -0.00000 0.00002 0.00001 3.13609 D53 -0.00643 0.00000 -0.00001 0.00001 0.00000 -0.00643 D54 -3.14057 0.00000 -0.00001 0.00002 0.00001 -3.14055 D55 3.12255 -0.00000 -0.00004 0.00001 -0.00003 3.12252 D56 -0.01159 -0.00000 -0.00003 0.00001 -0.00002 -0.01161 D57 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D58 -3.13772 0.00000 0.00001 -0.00000 0.00001 -3.13771 D59 3.13205 -0.00000 -0.00001 -0.00000 -0.00001 3.13204 D60 -0.00361 -0.00000 0.00001 -0.00001 -0.00001 -0.00362 D61 0.00396 -0.00000 0.00001 -0.00000 0.00000 0.00396 D62 -3.13736 -0.00000 0.00001 -0.00001 0.00000 -3.13736 D63 3.13961 0.00000 -0.00000 0.00000 -0.00000 3.13961 D64 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D65 0.00260 -0.00000 -0.00001 -0.00001 -0.00002 0.00258 D66 3.13894 -0.00000 -0.00001 -0.00000 -0.00001 3.13893 D67 -3.13927 -0.00000 -0.00001 -0.00001 -0.00002 -3.13928 D68 -0.00293 -0.00000 -0.00001 0.00000 -0.00001 -0.00294 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000990 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-1.598778D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3986 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.391 -DE/DX = 0.0 ! ! R7 R(3,28) 1.087 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4098 -DE/DX = 0.0 ! ! R9 R(4,27) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4083 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4635 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R13 R(8,9) 1.353 -DE/DX = 0.0 ! ! R14 R(8,26) 1.0897 -DE/DX = 0.0 ! ! R15 R(9,10) 1.455 -DE/DX = 0.0 ! ! R16 R(9,25) 1.0891 -DE/DX = 0.0 ! ! R17 R(10,11) 1.353 -DE/DX = 0.0 ! ! R18 R(10,24) 1.0891 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4635 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0897 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4098 -DE/DX = 0.0 ! ! R22 R(12,17) 1.4083 -DE/DX = 0.0 ! ! R23 R(13,14) 1.391 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0861 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3986 -DE/DX = 0.0 ! ! R26 R(14,21) 1.087 -DE/DX = 0.0 ! ! R27 R(15,16) 1.3956 -DE/DX = 0.0 ! ! R28 R(15,20) 1.0866 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3931 -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) 120.0921 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.1647 -DE/DX = 0.0 ! ! A3 A(6,1,30) 119.7433 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4011 -DE/DX = 0.0 ! ! A5 A(1,2,29) 120.3475 -DE/DX = 0.0 ! ! A6 A(3,2,29) 120.2505 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.485 -DE/DX = 0.0 ! ! A8 A(2,3,28) 119.9574 -DE/DX = 0.0 ! ! A9 A(4,3,28) 119.5563 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9512 -DE/DX = 0.0 ! ! A11 A(3,4,27) 119.2264 -DE/DX = 0.0 ! ! A12 A(5,4,27) 119.8185 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.7162 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.4655 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.8182 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.3507 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6896 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.959 -DE/DX = 0.0 ! ! A19 A(5,8,9) 127.1822 -DE/DX = 0.0 ! ! A20 A(5,8,26) 114.7045 -DE/DX = 0.0 ! ! A21 A(9,8,26) 118.0918 -DE/DX = 0.0 ! ! A22 A(8,9,10) 126.235 -DE/DX = 0.0 ! ! A23 A(8,9,25) 118.735 -DE/DX = 0.0 ! ! A24 A(10,9,25) 115.0082 -DE/DX = 0.0 ! ! A25 A(9,10,11) 126.235 -DE/DX = 0.0 ! ! A26 A(9,10,24) 115.0082 -DE/DX = 0.0 ! ! A27 A(11,10,24) 118.735 -DE/DX = 0.0 ! ! A28 A(10,11,12) 127.1822 -DE/DX = 0.0 ! ! A29 A(10,11,23) 118.0918 -DE/DX = 0.0 ! ! A30 A(12,11,23) 114.7045 -DE/DX = 0.0 ! ! A31 A(11,12,13) 123.4655 -DE/DX = 0.0 ! ! A32 A(11,12,17) 118.8182 -DE/DX = 0.0 ! ! A33 A(13,12,17) 117.7162 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.9512 -DE/DX = 0.0 ! ! A35 A(12,13,22) 119.8185 -DE/DX = 0.0 ! ! A36 A(14,13,22) 119.2264 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.485 -DE/DX = 0.0 ! ! A38 A(13,14,21) 119.5563 -DE/DX = 0.0 ! ! A39 A(15,14,21) 119.9574 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.4011 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.2505 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.3475 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.0921 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.1647 -DE/DX = 0.0 ! ! A45 A(17,16,19) 119.7433 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.3507 -DE/DX = 0.0 ! ! A47 A(12,17,18) 118.959 -DE/DX = 0.0 ! ! A48 A(16,17,18) 119.6896 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2268 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8866 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.7574 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0977 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1489 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.848 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8668 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.1677 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.118 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) 179.4531 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7781 -DE/DX = 0.0 ! ! D12 D(29,2,3,28) -0.2071 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3685 -DE/DX = 0.0 ! ! D14 D(2,3,4,27) 178.9087 -DE/DX = 0.0 ! ! D15 D(28,3,4,5) -179.9413 -DE/DX = 0.0 ! ! D16 D(28,3,4,27) -0.664 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.7223 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -179.4046 -DE/DX = 0.0 ! ! D19 D(27,4,5,6) -178.5507 -DE/DX = 0.0 ! ! D20 D(27,4,5,8) 1.3224 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.6146 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.6842 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.5062 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -0.195 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 8.8639 -DE/DX = 0.0 ! ! D26 D(4,5,8,26) -172.8683 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -171.2644 -DE/DX = 0.0 ! ! D28 D(6,5,8,26) 7.0035 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) -178.4273 -DE/DX = 0.0 ! ! D30 D(5,8,9,25) 3.3624 -DE/DX = 0.0 ! ! D31 D(26,8,9,10) 3.3564 -DE/DX = 0.0 ! ! D32 D(26,8,9,25) -174.8539 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) 21.209 -DE/DX = 0.0 ! ! D34 D(8,9,10,24) -160.5227 -DE/DX = 0.0 ! ! D35 D(25,9,10,11) -160.5227 -DE/DX = 0.0 ! ! D36 D(25,9,10,24) 17.7457 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) -178.4273 -DE/DX = 0.0 ! ! D38 D(9,10,11,23) 3.3564 -DE/DX = 0.0 ! ! D39 D(24,10,11,12) 3.3624 -DE/DX = 0.0 ! ! D40 D(24,10,11,23) -174.8539 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) 8.8639 -DE/DX = 0.0 ! ! D42 D(10,11,12,17) -171.2644 -DE/DX = 0.0 ! ! D43 D(23,11,12,13) -172.8683 -DE/DX = 0.0 ! ! D44 D(23,11,12,17) 7.0035 -DE/DX = 0.0 ! ! D45 D(11,12,13,14) -179.4046 -DE/DX = 0.0 ! ! D46 D(11,12,13,22) 1.3224 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) 0.7223 -DE/DX = 0.0 ! ! D48 D(17,12,13,22) -178.5507 -DE/DX = 0.0 ! ! D49 D(11,12,17,16) 179.5062 -DE/DX = 0.0 ! ! D50 D(11,12,17,18) -0.195 -DE/DX = 0.0 ! ! D51 D(13,12,17,16) -0.6146 -DE/DX = 0.0 ! ! D52 D(13,12,17,18) 179.6842 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) -0.3685 -DE/DX = 0.0 ! ! D54 D(12,13,14,21) -179.9413 -DE/DX = 0.0 ! ! D55 D(22,13,14,15) 178.9087 -DE/DX = 0.0 ! ! D56 D(22,13,14,21) -0.664 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) -0.118 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) -179.7781 -DE/DX = 0.0 ! ! D59 D(21,14,15,16) 179.4531 -DE/DX = 0.0 ! ! D60 D(21,14,15,20) -0.2071 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.2268 -DE/DX = 0.0 ! ! D62 D(14,15,16,19) -179.7574 -DE/DX = 0.0 ! ! D63 D(20,15,16,17) 179.8866 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) -0.0977 -DE/DX = 0.0 ! ! D65 D(15,16,17,12) 0.1489 -DE/DX = 0.0 ! ! D66 D(15,16,17,18) 179.848 -DE/DX = 0.0 ! ! D67 D(19,16,17,12) -179.8668 -DE/DX = 0.0 ! ! D68 D(19,16,17,18) -0.1677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048824 -0.142494 0.111211 2 6 0 0.008125 -0.056524 1.502949 3 6 0 1.249977 0.076219 2.132410 4 6 0 2.420366 0.120088 1.382013 5 6 0 2.384163 0.024507 -0.024037 6 6 0 1.123840 -0.100798 -0.639776 7 1 0 1.072025 -0.170836 -1.724013 8 6 0 3.580984 0.051703 -0.865840 9 6 0 4.869693 0.001204 -0.456820 10 6 0 6.046111 0.061827 -1.310898 11 6 0 6.098698 0.566594 -2.565116 12 6 0 7.261037 0.609280 -3.453315 13 6 0 8.476497 -0.048549 -3.175215 14 6 0 9.553266 0.037374 -4.051580 15 6 0 9.447823 0.775322 -5.234945 16 6 0 8.249253 1.425273 -5.532544 17 6 0 7.171841 1.340789 -4.653393 18 1 0 6.241509 1.852009 -4.890664 19 1 0 8.152365 1.998893 -6.450631 20 1 0 10.290152 0.836917 -5.918528 21 1 0 10.479643 -0.479789 -3.815115 22 1 0 8.574884 -0.641777 -2.270819 23 1 0 5.196597 1.021533 -2.973385 24 1 0 6.962068 -0.318312 -0.860626 25 1 0 5.077533 -0.123468 0.605012 26 1 0 3.383701 0.090609 -1.936824 27 1 0 3.372203 0.241555 1.890722 28 1 0 1.304174 0.152908 3.215335 29 1 0 -0.903999 -0.086766 2.092620 30 1 0 -1.007547 -0.241933 -0.391058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395554 0.000000 3 C 2.412461 1.398584 0.000000 4 C 2.789406 2.421719 1.390982 0.000000 5 C 2.442459 2.825564 2.437071 1.409760 0.000000 6 C 1.393148 2.416206 2.780694 2.411928 1.408279 7 H 2.150616 3.399740 3.868423 3.398537 2.156335 8 C 3.764020 4.288146 3.797854 2.530721 1.463472 9 C 4.953293 5.242029 4.451076 3.065068 2.523034 10 C 6.261978 6.662508 5.904191 4.516767 3.881658 11 C 6.742222 7.350681 6.768848 5.413808 4.533069 12 C 8.167318 8.809800 8.222975 6.859431 5.990476 13 C 9.137315 9.674637 8.967108 7.581127 6.859431 14 C 10.467154 11.044063 10.353156 8.967108 8.222975 15 C 10.936639 11.627514 11.044063 9.674637 8.809800 16 C 10.157162 10.936639 10.467154 9.137315 8.167318 17 C 8.777219 9.548396 9.094764 7.777708 6.788623 18 H 8.280404 9.131039 8.797294 7.546334 6.473248 19 H 10.719273 11.567750 11.180708 9.886153 8.858412 20 H 12.008806 12.712067 12.129345 10.758497 9.894933 21 H 11.241816 11.752177 10.994040 9.608430 8.953401 22 H 8.960563 9.379403 8.576607 7.197340 6.619440 23 H 6.195492 6.936859 6.522159 5.243047 4.195533 24 H 7.080112 7.349310 6.460797 5.084160 4.666329 25 H 5.150121 5.148755 4.125894 2.779134 2.769809 26 H 4.003875 4.821639 4.594741 3.455945 2.159212 27 H 3.875252 3.399447 2.142333 1.086063 2.165557 28 H 3.399038 2.157747 1.086990 2.146633 3.417074 29 H 2.158799 1.086553 2.160501 3.405754 3.912113 30 H 1.086882 2.157135 3.400813 3.876265 3.421899 6 7 8 9 10 6 C 0.000000 7 H 1.087731 0.000000 8 C 2.472229 2.660988 0.000000 9 C 3.751705 4.007201 1.353004 0.000000 10 C 4.970473 4.996632 2.505001 1.455020 0.000000 11 C 5.376017 5.149631 3.080834 2.505001 1.353004 12 C 6.788623 6.473248 4.533069 3.881658 2.523034 13 C 7.777708 7.546334 5.413808 4.516767 3.065068 14 C 9.094764 8.797294 6.768848 5.904191 4.451076 15 C 9.548396 9.131039 7.350681 6.662508 5.242029 16 C 8.777219 8.280404 6.742222 6.261978 4.953293 17 C 7.400379 6.933544 5.376017 4.970473 3.751705 18 H 6.933544 6.390865 5.149631 4.996632 4.007201 19 H 9.358147 8.785207 7.475224 7.119865 5.882635 20 H 10.619125 10.177593 8.435589 7.740158 6.312124 21 H 9.887237 9.642170 7.521450 6.555993 5.120611 22 H 7.646634 7.537485 5.233920 4.175219 2.794852 23 H 4.826251 4.471551 2.827105 2.735148 2.099184 24 H 5.846452 5.954813 3.401275 2.154805 1.089141 25 H 4.145082 4.633649 2.105648 1.089141 2.154805 26 H 2.612650 2.336127 1.089697 2.099184 2.735148 27 H 3.402317 4.304322 2.770969 2.794852 4.175219 28 H 3.867657 4.955387 4.674409 5.120611 6.555993 29 H 3.402693 4.298654 5.374638 6.312124 7.740158 30 H 2.150487 2.471122 4.622365 5.882635 7.119865 11 12 13 14 15 11 C 0.000000 12 C 1.463472 0.000000 13 C 2.530721 1.409760 0.000000 14 C 3.797854 2.437071 1.390982 0.000000 15 C 4.288146 2.825564 2.421719 1.398584 0.000000 16 C 3.764020 2.442459 2.789406 2.412461 1.395554 17 C 2.472229 1.408279 2.411928 2.780694 2.416206 18 H 2.660988 2.156335 3.398537 3.868423 3.399740 19 H 4.622365 3.421899 3.876265 3.400813 2.157135 20 H 5.374638 3.912113 3.405754 2.160501 1.086553 21 H 4.674409 3.417074 2.146633 1.086990 2.157747 22 H 2.770969 2.165557 1.086063 2.142333 3.399447 23 H 1.089697 2.159212 3.455945 4.594741 4.821639 24 H 2.105648 2.769809 2.779134 4.125894 5.148755 25 H 3.401275 4.666329 5.084160 6.460797 7.349310 26 H 2.827105 4.195533 5.243047 6.522159 6.936859 27 H 5.233920 6.619440 7.197340 8.576607 9.379403 28 H 7.521450 8.953401 9.608430 10.994040 11.752177 29 H 8.435589 9.894933 10.758497 12.129345 12.712067 30 H 7.475224 8.858412 9.886153 11.180708 11.567750 16 17 18 19 20 16 C 0.000000 17 C 1.393148 0.000000 18 H 2.150616 1.087731 0.000000 19 H 1.086882 2.150487 2.471122 0.000000 20 H 2.158799 3.402693 4.298654 2.490673 0.000000 21 H 3.399038 3.867657 4.955387 4.301863 2.488768 22 H 3.875252 3.402317 4.304322 4.962105 4.293537 23 H 4.003875 2.612650 2.336127 4.667231 5.886617 24 H 5.150121 4.145082 4.633649 6.167203 6.163851 25 H 7.080112 5.846452 5.954813 7.983803 8.405373 26 H 6.195492 4.826251 4.471551 6.837848 8.006873 27 H 8.960563 7.646634 7.537485 9.773247 10.449730 28 H 11.241816 9.887237 9.642170 11.989007 12.831334 29 H 12.008806 10.619125 10.177593 12.623583 13.796402 30 H 10.719273 9.358147 8.785207 11.209092 12.623583 21 22 23 24 25 21 H 0.000000 22 H 2.457478 0.000000 23 H 5.556353 3.830538 0.000000 24 H 4.596565 2.166667 3.061997 0.000000 25 H 6.989083 4.557467 3.759006 2.395315 0.000000 26 H 7.362454 5.253220 2.286409 3.759006 3.061997 27 H 9.142900 6.720609 5.253220 4.557467 2.166667 28 H 11.576561 9.142900 7.362454 6.989083 4.596565 29 H 12.831334 10.449730 8.006873 8.405373 6.163851 30 H 11.989007 9.773247 6.837848 7.983803 6.167203 26 27 28 29 30 26 H 0.000000 27 H 3.830538 0.000000 28 H 5.556353 2.457478 0.000000 29 H 5.886617 4.293537 2.488768 0.000000 30 H 4.667231 4.962105 4.301863 2.490673 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 -0.083118 5.077901 1.333694 2 6 0 -0.596129 5.783114 0.244168 3 6 0 -0.930505 5.092261 -0.925000 4 6 0 -0.752630 3.715093 -1.006242 5 6 0 -0.226276 2.986679 0.079938 6 6 0 0.096981 3.698918 1.251035 7 1 0 0.499635 3.156129 2.103331 8 6 0 -0.004549 1.540410 0.050015 9 6 0 -0.096981 0.721017 -1.022678 10 6 0 0.096981 -0.721017 -1.022678 11 6 0 0.004549 -1.540410 0.050015 12 6 0 0.226276 -2.986679 0.079938 13 6 0 0.752630 -3.715093 -1.006242 14 6 0 0.930505 -5.092261 -0.925000 15 6 0 0.596129 -5.783114 0.244168 16 6 0 0.083118 -5.077901 1.333694 17 6 0 -0.096981 -3.698918 1.251035 18 1 0 -0.499635 -3.156129 2.103331 19 1 0 -0.177183 -5.601744 2.249741 20 1 0 0.740009 -6.858394 0.304736 21 1 0 1.339103 -5.631252 -1.775931 22 1 0 1.035796 -3.196682 -1.917614 23 1 0 -0.291982 -1.105289 1.004048 24 1 0 0.309241 -1.157045 -1.997897 25 1 0 -0.309241 1.157045 -1.997897 26 1 0 0.291982 1.105289 1.004048 27 1 0 -1.035796 3.196682 -1.917614 28 1 0 -1.339103 5.631252 -1.775931 29 1 0 -0.740009 6.858394 0.304736 30 1 0 0.177183 5.601744 2.249741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3205343 0.1528044 0.1452429 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (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) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19846 -10.19846 -10.19209 -10.19185 -10.19118 Alpha occ. eigenvalues -- -10.19108 -10.19002 -10.19002 -10.18960 -10.18960 Alpha occ. eigenvalues -- -10.18911 -10.18911 -10.18876 -10.18876 -10.18868 Alpha occ. eigenvalues -- -10.18868 -0.85649 -0.85453 -0.81038 -0.77748 Alpha occ. eigenvalues -- -0.74583 -0.74351 -0.74191 -0.69909 -0.64162 Alpha occ. eigenvalues -- -0.61052 -0.60365 -0.59309 -0.57428 -0.53268 Alpha occ. eigenvalues -- -0.52073 -0.50440 -0.47802 -0.46260 -0.45814 Alpha occ. eigenvalues -- -0.44182 -0.43837 -0.42050 -0.41925 -0.41473 Alpha occ. eigenvalues -- -0.41248 -0.37389 -0.37377 -0.36886 -0.36440 Alpha occ. eigenvalues -- -0.34822 -0.34088 -0.33828 -0.33371 -0.32014 Alpha occ. eigenvalues -- -0.28559 -0.24978 -0.24969 -0.24458 -0.19372 Alpha virt. eigenvalues -- -0.06073 -0.00376 0.00186 0.00294 0.04706 Alpha virt. eigenvalues -- 0.09131 0.09407 0.09685 0.10169 0.12550 Alpha virt. eigenvalues -- 0.13162 0.14620 0.15562 0.16390 0.16760 Alpha virt. eigenvalues -- 0.17302 0.17734 0.17858 0.19089 0.20620 Alpha virt. eigenvalues -- 0.20970 0.25327 0.26528 0.26829 0.28678 Alpha virt. eigenvalues -- 0.29973 0.30465 0.31243 0.33084 0.33313 Alpha virt. eigenvalues -- 0.35329 0.35873 0.40594 0.41649 0.44138 Alpha virt. eigenvalues -- 0.47819 0.51030 0.51274 0.52083 0.52351 Alpha virt. eigenvalues -- 0.54296 0.54889 0.55018 0.55896 0.56979 Alpha virt. eigenvalues -- 0.57201 0.57440 0.57533 0.58480 0.59099 Alpha virt. eigenvalues -- 0.59287 0.59931 0.59945 0.60348 0.60507 Alpha virt. eigenvalues -- 0.61503 0.61718 0.61883 0.62504 0.62584 Alpha virt. eigenvalues -- 0.63941 0.64215 0.65618 0.66321 0.66916 Alpha virt. eigenvalues -- 0.68374 0.71934 0.72419 0.73628 0.77031 Alpha virt. eigenvalues -- 0.78346 0.81092 0.82979 0.83306 0.83480 Alpha virt. eigenvalues -- 0.83909 0.84198 0.84802 0.85249 0.86227 Alpha virt. eigenvalues -- 0.89142 0.89724 0.91133 0.91615 0.92409 Alpha virt. eigenvalues -- 0.94065 0.94275 0.94285 0.95057 0.95931 Alpha virt. eigenvalues -- 0.97963 1.00509 1.01568 1.04163 1.04478 Alpha virt. eigenvalues -- 1.06053 1.07154 1.07721 1.12498 1.12968 Alpha virt. eigenvalues -- 1.16170 1.16384 1.18216 1.18270 1.20929 Alpha virt. eigenvalues -- 1.22515 1.23329 1.25710 1.28039 1.28479 Alpha virt. eigenvalues -- 1.30570 1.33963 1.36976 1.43200 1.43623 Alpha virt. eigenvalues -- 1.43906 1.44730 1.45797 1.45928 1.47847 Alpha virt. eigenvalues -- 1.48378 1.49298 1.49394 1.49457 1.51068 Alpha virt. eigenvalues -- 1.51497 1.52010 1.58568 1.60663 1.66945 Alpha virt. eigenvalues -- 1.74052 1.78218 1.79858 1.80726 1.80955 Alpha virt. eigenvalues -- 1.81879 1.84634 1.88304 1.89799 1.90015 Alpha virt. eigenvalues -- 1.91527 1.91887 1.92301 1.95780 1.97791 Alpha virt. eigenvalues -- 1.97879 2.00596 2.03233 2.05136 2.05334 Alpha virt. eigenvalues -- 2.08731 2.11043 2.12969 2.13868 2.14394 Alpha virt. eigenvalues -- 2.16016 2.16104 2.16320 2.17374 2.20893 Alpha virt. eigenvalues -- 2.23930 2.24599 2.26864 2.28603 2.31147 Alpha virt. eigenvalues -- 2.31368 2.31704 2.34610 2.36572 2.40933 Alpha virt. eigenvalues -- 2.48621 2.50022 2.50757 2.52669 2.58760 Alpha virt. eigenvalues -- 2.59131 2.59367 2.63941 2.65019 2.65668 Alpha virt. eigenvalues -- 2.67387 2.68765 2.72304 2.73854 2.74930 Alpha virt. eigenvalues -- 2.75455 2.76566 2.77485 2.85055 2.89932 Alpha virt. eigenvalues -- 2.94635 2.99048 3.13225 3.15305 3.22613 Alpha virt. eigenvalues -- 3.41606 3.43162 4.07480 4.08514 4.09648 Alpha virt. eigenvalues -- 4.10440 4.11681 4.11933 4.12847 4.19881 Alpha virt. eigenvalues -- 4.23034 4.32979 4.32994 4.36309 4.42606 Alpha virt. eigenvalues -- 4.50499 4.71196 4.72640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873852 0.547381 -0.024968 -0.043415 -0.011156 0.508339 2 C 0.547381 4.861780 0.542367 -0.036354 -0.033739 -0.034943 3 C -0.024968 0.542367 4.871697 0.519987 -0.010562 -0.046531 4 C -0.043415 -0.036354 0.519987 5.025367 0.524886 -0.061458 5 C -0.011156 -0.033739 -0.010562 0.524886 4.594428 0.505066 6 C 0.508339 -0.034943 -0.046531 -0.061458 0.505066 5.042144 7 H -0.046368 0.004820 0.000320 0.006280 -0.044568 0.353429 8 C 0.006462 0.000454 0.007160 -0.066793 0.393031 -0.040843 9 C -0.000290 0.000020 0.000141 -0.014748 -0.013846 0.007113 10 C 0.000002 0.000000 -0.000003 0.000440 0.003614 -0.000211 11 C -0.000000 0.000000 0.000000 -0.000012 0.000307 0.000009 12 C -0.000000 0.000000 0.000000 -0.000000 -0.000002 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 0.000003 0.000039 -0.000010 24 H -0.000000 -0.000000 -0.000000 0.000004 -0.000115 0.000001 25 H 0.000007 -0.000006 0.000094 0.003747 -0.012220 0.000115 26 H 0.000293 -0.000005 -0.000156 0.006314 -0.041994 -0.010098 27 H 0.000231 0.004892 -0.048338 0.350184 -0.037183 0.006526 28 H 0.004566 -0.043035 0.357292 -0.038853 0.003214 0.000870 29 H -0.042894 0.358914 -0.042918 0.004731 0.000666 0.004671 30 H 0.357320 -0.043043 0.004602 0.000810 0.003339 -0.038717 7 8 9 10 11 12 1 C -0.046368 0.006462 -0.000290 0.000002 -0.000000 -0.000000 2 C 0.004820 0.000454 0.000020 0.000000 0.000000 0.000000 3 C 0.000320 0.007160 0.000141 -0.000003 0.000000 0.000000 4 C 0.006280 -0.066793 -0.014748 0.000440 -0.000012 -0.000000 5 C -0.044568 0.393031 -0.013846 0.003614 0.000307 -0.000002 6 C 0.353429 -0.040843 0.007113 -0.000211 0.000009 0.000000 7 H 0.606450 -0.010419 0.000233 -0.000006 -0.000003 -0.000000 8 C -0.010419 5.052504 0.578285 -0.020799 -0.017332 0.000307 9 C 0.000233 0.578285 4.945793 0.404204 -0.020799 0.003614 10 C -0.000006 -0.020799 0.404204 4.945793 0.578285 -0.013846 11 C -0.000003 -0.017332 -0.020799 0.578285 5.052504 0.393031 12 C -0.000000 0.000307 0.003614 -0.013846 0.393031 4.594428 13 C -0.000000 -0.000012 0.000440 -0.014748 -0.066793 0.524886 14 C 0.000000 0.000000 -0.000003 0.000141 0.007160 -0.010562 15 C 0.000000 0.000000 0.000000 0.000020 0.000454 -0.033739 16 C -0.000000 -0.000000 0.000002 -0.000290 0.006462 -0.011156 17 C 0.000000 0.000009 -0.000211 0.007113 -0.040843 0.505066 18 H 0.000000 -0.000003 -0.000006 0.000233 -0.010419 -0.044568 19 H 0.000000 0.000000 -0.000000 0.000002 -0.000170 0.003339 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000666 21 H -0.000000 -0.000000 -0.000000 0.000003 -0.000186 0.003214 22 H -0.000000 0.000002 -0.000011 0.005438 -0.014246 -0.037183 23 H -0.000000 0.004871 -0.010398 -0.058393 0.349922 -0.041994 24 H 0.000000 0.004825 -0.042452 0.353591 -0.050841 -0.012220 25 H 0.000007 -0.050841 0.353591 -0.042452 0.004825 -0.000115 26 H 0.007809 0.349922 -0.058393 -0.010398 0.004871 0.000039 27 H -0.000173 -0.014246 0.005438 -0.000011 0.000002 0.000000 28 H 0.000018 -0.000186 0.000003 -0.000000 -0.000000 -0.000000 29 H -0.000180 0.000005 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.005677 -0.000170 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 -0.000012 0.000000 0.000000 -0.000000 0.000009 -0.000003 9 C 0.000440 -0.000003 0.000000 0.000002 -0.000211 -0.000006 10 C -0.014748 0.000141 0.000020 -0.000290 0.007113 0.000233 11 C -0.066793 0.007160 0.000454 0.006462 -0.040843 -0.010419 12 C 0.524886 -0.010562 -0.033739 -0.011156 0.505066 -0.044568 13 C 5.025367 0.519987 -0.036354 -0.043415 -0.061458 0.006280 14 C 0.519987 4.871697 0.542367 -0.024968 -0.046531 0.000320 15 C -0.036354 0.542367 4.861780 0.547381 -0.034943 0.004820 16 C -0.043415 -0.024968 0.547381 4.873852 0.508339 -0.046368 17 C -0.061458 -0.046531 -0.034943 0.508339 5.042144 0.353429 18 H 0.006280 0.000320 0.004820 -0.046368 0.353429 0.606450 19 H 0.000810 0.004602 -0.043043 0.357320 -0.038717 -0.005677 20 H 0.004731 -0.042918 0.358914 -0.042894 0.004671 -0.000180 21 H -0.038853 0.357292 -0.043035 0.004566 0.000870 0.000018 22 H 0.350184 -0.048338 0.004892 0.000231 0.006526 -0.000173 23 H 0.006314 -0.000156 -0.000005 0.000293 -0.010098 0.007809 24 H 0.003747 0.000094 -0.000006 0.000007 0.000115 0.000007 25 H 0.000004 -0.000000 -0.000000 -0.000000 0.000001 0.000000 26 H 0.000003 -0.000000 0.000000 -0.000000 -0.000010 -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 0.000003 0.000004 5 C -0.000000 -0.000000 -0.000000 0.000000 0.000039 -0.000115 6 C 0.000000 -0.000000 -0.000000 0.000000 -0.000010 0.000001 7 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 C 0.000000 0.000000 -0.000000 0.000002 0.004871 0.004825 9 C -0.000000 -0.000000 -0.000000 -0.000011 -0.010398 -0.042452 10 C 0.000002 -0.000000 0.000003 0.005438 -0.058393 0.353591 11 C -0.000170 0.000005 -0.000186 -0.014246 0.349922 -0.050841 12 C 0.003339 0.000666 0.003214 -0.037183 -0.041994 -0.012220 13 C 0.000810 0.004731 -0.038853 0.350184 0.006314 0.003747 14 C 0.004602 -0.042918 0.357292 -0.048338 -0.000156 0.000094 15 C -0.043043 0.358914 -0.043035 0.004892 -0.000005 -0.000006 16 C 0.357320 -0.042894 0.004566 0.000231 0.000293 0.000007 17 C -0.038717 0.004671 0.000870 0.006526 -0.010098 0.000115 18 H -0.005677 -0.000180 0.000018 -0.000173 0.007809 0.000007 19 H 0.596709 -0.005468 -0.000189 0.000017 -0.000009 0.000000 20 H -0.005468 0.598115 -0.005432 -0.000178 -0.000000 -0.000000 21 H -0.000189 -0.005432 0.597044 -0.005617 0.000002 0.000006 22 H 0.000017 -0.000178 -0.005617 0.604602 -0.000039 0.004775 23 H -0.000009 -0.000000 0.000002 -0.000039 0.613293 0.006555 24 H 0.000000 -0.000000 0.000006 0.004775 0.006555 0.609922 25 H 0.000000 -0.000000 0.000000 0.000007 0.000072 -0.005204 26 H 0.000000 0.000000 0.000000 0.000001 0.004156 0.000072 27 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000007 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 0.000007 0.000293 0.000231 0.004566 -0.042894 0.357320 2 C -0.000006 -0.000005 0.004892 -0.043035 0.358914 -0.043043 3 C 0.000094 -0.000156 -0.048338 0.357292 -0.042918 0.004602 4 C 0.003747 0.006314 0.350184 -0.038853 0.004731 0.000810 5 C -0.012220 -0.041994 -0.037183 0.003214 0.000666 0.003339 6 C 0.000115 -0.010098 0.006526 0.000870 0.004671 -0.038717 7 H 0.000007 0.007809 -0.000173 0.000018 -0.000180 -0.005677 8 C -0.050841 0.349922 -0.014246 -0.000186 0.000005 -0.000170 9 C 0.353591 -0.058393 0.005438 0.000003 -0.000000 0.000002 10 C -0.042452 -0.010398 -0.000011 -0.000000 -0.000000 -0.000000 11 C 0.004825 0.004871 0.000002 -0.000000 0.000000 0.000000 12 C -0.000115 0.000039 0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000004 0.000003 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 0.000001 -0.000010 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 0.000007 0.000001 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000072 0.004156 0.000001 0.000000 0.000000 0.000000 24 H -0.005204 0.000072 0.000007 0.000000 -0.000000 0.000000 25 H 0.609922 0.006555 0.004775 0.000006 -0.000000 0.000000 26 H 0.006555 0.613293 -0.000039 0.000002 -0.000000 -0.000009 27 H 0.004775 -0.000039 0.604602 -0.005617 -0.000178 0.000017 28 H 0.000006 0.000002 -0.005617 0.597044 -0.005432 -0.000189 29 H -0.000000 -0.000000 -0.000178 -0.005432 0.598115 -0.005468 30 H 0.000000 -0.000009 0.000017 -0.000189 -0.005468 0.596709 Mulliken charges: 1 1 C -0.129360 2 C -0.129502 3 C -0.130184 4 C -0.181121 5 C 0.176795 6 C -0.195473 7 H 0.128029 8 C -0.176193 9 C -0.137723 10 C -0.137723 11 C -0.176193 12 C 0.176795 13 C -0.181121 14 C -0.130184 15 C -0.129502 16 C -0.129360 17 C -0.195473 18 H 0.128029 19 H 0.130474 20 H 0.129967 21 H 0.130296 22 H 0.129110 23 H 0.127773 24 H 0.127111 25 H 0.127111 26 H 0.127773 27 H 0.129110 28 H 0.130296 29 H 0.129967 30 H 0.130474 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001114 2 C 0.000465 3 C 0.000112 4 C -0.052011 5 C 0.176795 6 C -0.067444 8 C -0.048419 9 C -0.010612 10 C -0.010612 11 C -0.048419 12 C 0.176795 13 C -0.052011 14 C 0.000112 15 C 0.000465 16 C 0.001114 17 C -0.067444 Electronic spatial extent (au): = 7009.8039 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0095 Tot= 0.0095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.4841 YY= -81.0488 ZZ= -83.9581 XY= -2.6495 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6538 YY= 6.7815 ZZ= 3.8723 XY= -2.6495 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.0371 XYY= 0.0000 XXY= 0.0000 XXZ= -3.7424 XZZ= -0.0000 YZZ= -0.0000 YYZ= 7.2658 XYZ= 20.7242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.8894 YYYY= -7934.8363 ZZZZ= -626.2914 XXXY= 446.2175 XXXZ= 0.0000 YYYX= 250.0368 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1605.7646 XXZZ= -152.4484 YYZZ= -1463.9812 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 132.5937 N-N= 8.739992928791D+02 E-N=-3.178294335877D+03 KE= 6.119911591589D+02 Symmetry A KE= 3.072497994318D+02 Symmetry B KE= 3.047413597271D+02 B after Tr= 0.003997 -0.003355 0.005005 Rot= 1.000000 -0.000049 0.000022 -0.000066 Ang= -0.01 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=1.39555385 B2=1.3985844 B3=1.39098166 B4=1.40975979 B5=1.39314771 B6=1.08773132 B7=1.46347243 B8=1.35300361 B9=1.45502021 B10=1.35300361 B11=1.46347243 B12=1.40975979 B13=1.39098166 B14=1.3985844 B15=1.39555385 B16=1.39314771 B17=1.08773132 B18=1.0868818 B19=1.086553 B20=1.08698982 B21=1.08606269 B22=1.08969707 B23=1.08914092 B24=1.08914092 B25=1.08969707 B26=1.08606269 B27=1.08698982 B28=1.086553 B29=1.0868818 A1=119.40110284 A2=120.48497389 A3=120.95115326 A4=120.09205104 A5=119.68961251 A6=118.81822467 A7=127.18217796 A8=126.23500396 A9=126.23500396 A10=127.18217796 A11=123.4654581 A12=120.95115326 A13=120.48497389 A14=119.40110284 A15=120.09205104 A16=119.68961251 A17=120.16467883 A18=120.25048495 A19=119.55629153 A20=119.81853716 A21=118.0918458 A22=115.00816727 A23=118.73501425 A24=114.70449459 A25=119.81853716 A26=119.55629153 A27=120.34753311 A28=120.16467883 D1=-0.11795203 D2=-0.36854133 D3=0.22677896 D4=179.8479982 D5=179.50621502 D6=-171.26438559 D7=-178.42731952 D8=21.20895586 D9=-178.42731952 D10=8.86385384 D11=-179.40457935 D12=-0.36854133 D13=-0.11795203 D14=0.22677896 D15=179.8479982 D16=-179.7574479 D17=-179.77807625 D18=-179.94127813 D19=-178.55065677 D20=3.35641862 D21=-160.52266934 D22=3.36237409 D23=7.00349443 D24=-178.55065677 D25=-179.94127813 D26=179.88656662 D27=-179.7574479 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\C16H14\BESSELMAN\22-Apr-202 4\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C16H14 (1E,3E)-1,4- diphenylbuta-1,3-diene C2\\0,1\C,-0.0488240304,-0.1424940655,0.1112106 795\C,0.008125083,-0.0565237442,1.5029493191\C,1.249977475,0.076219079 6,2.1324096484\C,2.4203661718,0.1200884745,1.3820125836\C,2.3841628362 ,0.0245065473,-0.0240372278\C,1.1238401042,-0.1007976297,-0.6397758646 \H,1.072024705,-0.170836103,-1.7240125549\C,3.580983527,0.0517032373,- 0.8658401313\C,4.8696926413,0.0012037709,-0.456820104\C,6.0461109795,0 .0618272207,-1.3108976766\C,6.098698009,0.5665944542,-2.5651159211\C,7 .2610368706,0.6092804002,-3.4533151301\C,8.4764969297,-0.0485493915,-3 .1752153847\C,9.5532663185,0.0373738464,-4.0515799553\C,9.4478234389,0 .7753224249,-5.2349446588\C,8.2492533975,1.4252726203,-5.5325436137\C, 7.1718408305,1.3407891294,-4.6533933108\H,6.2415092828,1.8520085352,-4 .8906639462\H,8.1523653493,1.9988925064,-6.4506312863\H,10.2901522162, 0.8369172006,-5.9185276795\H,10.4796429287,-0.4797893748,-3.8151154735 \H,8.5748837443,-0.6417768686,-2.2708187017\H,5.1965965023,1.021532590 1,-2.9733852667\H,6.9620684271,-0.3183118205,-0.8606264063\H,5.0775334 131,-0.1234679474,0.6050118646\H,3.3837012605,0.0906088787,-1.93682367 59\H,3.3722026954,0.2415550678,1.8907219938\H,1.3041744419,0.152908127 1,3.2153354774\H,-0.9039994957,-0.0867662087,2.0926200558\H,-1.0075474 344,-0.2419327242,-0.3910576054\\Version=ES64L-G16RevC.01\State=1-A\HF =-618.1112569\RMSD=3.907e-09\RMSF=3.969e-06\Dipole=0.002143,-0.0009626 ,0.0028834\Quadrupole=4.2876284,-7.4596258,3.1719973,-1.3446253,-1.495 8495,-2.4521636\PG=C02 [X(C16H14)]\\@ The archive entry for this job was punched. HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 14 minutes 55.3 seconds. Elapsed time: 0 days 0 hours 14 minutes 57.9 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 09:53:01 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/133846/Gau-95017.chk" -------------------------------------------- C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2 -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0488240304,-0.1424940655,0.1112106795 C,0,0.008125083,-0.0565237442,1.5029493191 C,0,1.249977475,0.0762190796,2.1324096484 C,0,2.4203661718,0.1200884745,1.3820125836 C,0,2.3841628362,0.0245065473,-0.0240372278 C,0,1.1238401042,-0.1007976297,-0.6397758646 H,0,1.072024705,-0.170836103,-1.7240125549 C,0,3.580983527,0.0517032373,-0.8658401313 C,0,4.8696926413,0.0012037709,-0.456820104 C,0,6.0461109795,0.0618272207,-1.3108976766 C,0,6.098698009,0.5665944542,-2.5651159211 C,0,7.2610368706,0.6092804002,-3.4533151301 C,0,8.4764969297,-0.0485493915,-3.1752153847 C,0,9.5532663185,0.0373738464,-4.0515799553 C,0,9.4478234389,0.7753224249,-5.2349446588 C,0,8.2492533975,1.4252726203,-5.5325436137 C,0,7.1718408305,1.3407891294,-4.6533933108 H,0,6.2415092828,1.8520085352,-4.8906639462 H,0,8.1523653493,1.9988925064,-6.4506312863 H,0,10.2901522162,0.8369172006,-5.9185276795 H,0,10.4796429287,-0.4797893748,-3.8151154735 H,0,8.5748837443,-0.6417768686,-2.2708187017 H,0,5.1965965023,1.0215325901,-2.9733852667 H,0,6.9620684271,-0.3183118205,-0.8606264063 H,0,5.0775334131,-0.1234679474,0.6050118646 H,0,3.3837012605,0.0906088787,-1.9368236759 H,0,3.3722026954,0.2415550678,1.8907219938 H,0,1.3041744419,0.1529081271,3.2153354774 H,0,-0.9039994957,-0.0867662087,2.0926200558 H,0,-1.0075474344,-0.2419327242,-0.3910576054 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3986 calculate D2E/DX2 analytically ! ! R5 R(2,29) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.391 calculate D2E/DX2 analytically ! ! R7 R(3,28) 1.087 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4098 calculate D2E/DX2 analytically ! ! R9 R(4,27) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4083 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4635 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.353 calculate D2E/DX2 analytically ! ! R14 R(8,26) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.455 calculate D2E/DX2 analytically ! ! R16 R(9,25) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.353 calculate D2E/DX2 analytically ! ! R18 R(10,24) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.4635 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.0897 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4098 calculate D2E/DX2 analytically ! ! R22 R(12,17) 1.4083 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.391 calculate D2E/DX2 analytically ! ! R24 R(13,22) 1.0861 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3986 calculate D2E/DX2 analytically ! ! R26 R(14,21) 1.087 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.3956 calculate D2E/DX2 analytically ! ! R28 R(15,20) 1.0866 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.3931 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) 120.0921 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 120.1647 calculate D2E/DX2 analytically ! ! A3 A(6,1,30) 119.7433 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4011 calculate D2E/DX2 analytically ! ! A5 A(1,2,29) 120.3475 calculate D2E/DX2 analytically ! ! A6 A(3,2,29) 120.2505 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.485 calculate D2E/DX2 analytically ! ! A8 A(2,3,28) 119.9574 calculate D2E/DX2 analytically ! ! A9 A(4,3,28) 119.5563 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.9512 calculate D2E/DX2 analytically ! ! A11 A(3,4,27) 119.2264 calculate D2E/DX2 analytically ! ! A12 A(5,4,27) 119.8185 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.7162 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.4655 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.8182 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.3507 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.6896 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.959 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 127.1822 calculate D2E/DX2 analytically ! ! A20 A(5,8,26) 114.7045 calculate D2E/DX2 analytically ! ! A21 A(9,8,26) 118.0918 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 126.235 calculate D2E/DX2 analytically ! ! A23 A(8,9,25) 118.735 calculate D2E/DX2 analytically ! ! A24 A(10,9,25) 115.0082 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 126.235 calculate D2E/DX2 analytically ! ! A26 A(9,10,24) 115.0082 calculate D2E/DX2 analytically ! ! A27 A(11,10,24) 118.735 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 127.1822 calculate D2E/DX2 analytically ! ! A29 A(10,11,23) 118.0918 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 114.7045 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 123.4655 calculate D2E/DX2 analytically ! ! A32 A(11,12,17) 118.8182 calculate D2E/DX2 analytically ! ! A33 A(13,12,17) 117.7162 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.9512 calculate D2E/DX2 analytically ! ! A35 A(12,13,22) 119.8185 calculate D2E/DX2 analytically ! ! A36 A(14,13,22) 119.2264 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.485 calculate D2E/DX2 analytically ! ! A38 A(13,14,21) 119.5563 calculate D2E/DX2 analytically ! ! A39 A(15,14,21) 119.9574 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 119.4011 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 120.2505 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 120.3475 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 120.0921 calculate D2E/DX2 analytically ! ! A44 A(15,16,19) 120.1647 calculate D2E/DX2 analytically ! ! A45 A(17,16,19) 119.7433 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.3507 calculate D2E/DX2 analytically ! ! A47 A(12,17,18) 118.959 calculate D2E/DX2 analytically ! ! A48 A(16,17,18) 119.6896 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2268 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,29) 179.8866 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) -179.7574 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,29) -0.0977 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1489 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.848 calculate D2E/DX2 analytically ! ! D7 D(30,1,6,5) -179.8668 calculate D2E/DX2 analytically ! ! D8 D(30,1,6,7) -0.1677 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.118 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,28) 179.4531 calculate D2E/DX2 analytically ! ! D11 D(29,2,3,4) -179.7781 calculate D2E/DX2 analytically ! ! D12 D(29,2,3,28) -0.2071 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.3685 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,27) 178.9087 calculate D2E/DX2 analytically ! ! D15 D(28,3,4,5) -179.9413 calculate D2E/DX2 analytically ! ! D16 D(28,3,4,27) -0.664 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.7223 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -179.4046 calculate D2E/DX2 analytically ! ! D19 D(27,4,5,6) -178.5507 calculate D2E/DX2 analytically ! ! D20 D(27,4,5,8) 1.3224 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.6146 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.6842 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 179.5062 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) -0.195 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 8.8639 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,26) -172.8683 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) -171.2644 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,26) 7.0035 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) -178.4273 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,25) 3.3624 calculate D2E/DX2 analytically ! ! D31 D(26,8,9,10) 3.3564 calculate D2E/DX2 analytically ! ! D32 D(26,8,9,25) -174.8539 calculate D2E/DX2 analytically ! ! D33 D(8,9,10,11) 21.209 calculate D2E/DX2 analytically ! ! D34 D(8,9,10,24) -160.5227 calculate D2E/DX2 analytically ! ! D35 D(25,9,10,11) -160.5227 calculate D2E/DX2 analytically ! ! D36 D(25,9,10,24) 17.7457 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,12) -178.4273 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,23) 3.3564 calculate D2E/DX2 analytically ! ! D39 D(24,10,11,12) 3.3624 calculate D2E/DX2 analytically ! ! D40 D(24,10,11,23) -174.8539 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,13) 8.8639 calculate D2E/DX2 analytically ! ! D42 D(10,11,12,17) -171.2644 calculate D2E/DX2 analytically ! ! D43 D(23,11,12,13) -172.8683 calculate D2E/DX2 analytically ! ! D44 D(23,11,12,17) 7.0035 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,14) -179.4046 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,22) 1.3224 calculate D2E/DX2 analytically ! ! D47 D(17,12,13,14) 0.7223 calculate D2E/DX2 analytically ! ! D48 D(17,12,13,22) -178.5507 calculate D2E/DX2 analytically ! ! D49 D(11,12,17,16) 179.5062 calculate D2E/DX2 analytically ! ! D50 D(11,12,17,18) -0.195 calculate D2E/DX2 analytically ! ! D51 D(13,12,17,16) -0.6146 calculate D2E/DX2 analytically ! ! D52 D(13,12,17,18) 179.6842 calculate D2E/DX2 analytically ! ! D53 D(12,13,14,15) -0.3685 calculate D2E/DX2 analytically ! ! D54 D(12,13,14,21) -179.9413 calculate D2E/DX2 analytically ! ! D55 D(22,13,14,15) 178.9087 calculate D2E/DX2 analytically ! ! D56 D(22,13,14,21) -0.664 calculate D2E/DX2 analytically ! ! D57 D(13,14,15,16) -0.118 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,20) -179.7781 calculate D2E/DX2 analytically ! ! D59 D(21,14,15,16) 179.4531 calculate D2E/DX2 analytically ! ! D60 D(21,14,15,20) -0.2071 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,17) 0.2268 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,19) -179.7574 calculate D2E/DX2 analytically ! ! D63 D(20,15,16,17) 179.8866 calculate D2E/DX2 analytically ! ! D64 D(20,15,16,19) -0.0977 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,12) 0.1489 calculate D2E/DX2 analytically ! ! D66 D(15,16,17,18) 179.848 calculate D2E/DX2 analytically ! ! D67 D(19,16,17,12) -179.8668 calculate D2E/DX2 analytically ! ! D68 D(19,16,17,18) -0.1677 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048824 -0.142494 0.111211 2 6 0 0.008125 -0.056524 1.502949 3 6 0 1.249977 0.076219 2.132410 4 6 0 2.420366 0.120088 1.382013 5 6 0 2.384163 0.024507 -0.024037 6 6 0 1.123840 -0.100798 -0.639776 7 1 0 1.072025 -0.170836 -1.724013 8 6 0 3.580984 0.051703 -0.865840 9 6 0 4.869693 0.001204 -0.456820 10 6 0 6.046111 0.061827 -1.310898 11 6 0 6.098698 0.566594 -2.565116 12 6 0 7.261037 0.609280 -3.453315 13 6 0 8.476497 -0.048549 -3.175215 14 6 0 9.553266 0.037374 -4.051580 15 6 0 9.447823 0.775322 -5.234945 16 6 0 8.249253 1.425273 -5.532544 17 6 0 7.171841 1.340789 -4.653393 18 1 0 6.241509 1.852009 -4.890664 19 1 0 8.152365 1.998893 -6.450631 20 1 0 10.290152 0.836917 -5.918528 21 1 0 10.479643 -0.479789 -3.815115 22 1 0 8.574884 -0.641777 -2.270819 23 1 0 5.196597 1.021533 -2.973385 24 1 0 6.962068 -0.318312 -0.860626 25 1 0 5.077533 -0.123468 0.605012 26 1 0 3.383701 0.090609 -1.936824 27 1 0 3.372203 0.241555 1.890722 28 1 0 1.304174 0.152908 3.215335 29 1 0 -0.903999 -0.086766 2.092620 30 1 0 -1.007547 -0.241933 -0.391058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395554 0.000000 3 C 2.412461 1.398584 0.000000 4 C 2.789406 2.421719 1.390982 0.000000 5 C 2.442459 2.825564 2.437071 1.409760 0.000000 6 C 1.393148 2.416206 2.780694 2.411928 1.408279 7 H 2.150616 3.399740 3.868423 3.398537 2.156335 8 C 3.764020 4.288146 3.797854 2.530721 1.463472 9 C 4.953293 5.242029 4.451076 3.065068 2.523034 10 C 6.261978 6.662508 5.904191 4.516767 3.881658 11 C 6.742222 7.350681 6.768848 5.413808 4.533069 12 C 8.167318 8.809800 8.222975 6.859431 5.990476 13 C 9.137315 9.674637 8.967108 7.581127 6.859431 14 C 10.467154 11.044063 10.353156 8.967108 8.222975 15 C 10.936639 11.627514 11.044063 9.674637 8.809800 16 C 10.157162 10.936639 10.467154 9.137315 8.167318 17 C 8.777219 9.548396 9.094764 7.777708 6.788623 18 H 8.280404 9.131039 8.797294 7.546334 6.473248 19 H 10.719273 11.567750 11.180708 9.886153 8.858412 20 H 12.008806 12.712067 12.129345 10.758497 9.894933 21 H 11.241816 11.752177 10.994040 9.608430 8.953401 22 H 8.960563 9.379403 8.576607 7.197340 6.619440 23 H 6.195492 6.936859 6.522159 5.243047 4.195533 24 H 7.080112 7.349310 6.460797 5.084160 4.666329 25 H 5.150121 5.148755 4.125894 2.779134 2.769809 26 H 4.003875 4.821639 4.594741 3.455945 2.159212 27 H 3.875252 3.399447 2.142333 1.086063 2.165557 28 H 3.399038 2.157747 1.086990 2.146633 3.417074 29 H 2.158799 1.086553 2.160501 3.405754 3.912113 30 H 1.086882 2.157135 3.400813 3.876265 3.421899 6 7 8 9 10 6 C 0.000000 7 H 1.087731 0.000000 8 C 2.472229 2.660988 0.000000 9 C 3.751705 4.007201 1.353004 0.000000 10 C 4.970473 4.996632 2.505001 1.455020 0.000000 11 C 5.376017 5.149631 3.080834 2.505001 1.353004 12 C 6.788623 6.473248 4.533069 3.881658 2.523034 13 C 7.777708 7.546334 5.413808 4.516767 3.065068 14 C 9.094764 8.797294 6.768848 5.904191 4.451076 15 C 9.548396 9.131039 7.350681 6.662508 5.242029 16 C 8.777219 8.280404 6.742222 6.261978 4.953293 17 C 7.400379 6.933544 5.376017 4.970473 3.751705 18 H 6.933544 6.390865 5.149631 4.996632 4.007201 19 H 9.358147 8.785207 7.475224 7.119865 5.882635 20 H 10.619125 10.177593 8.435589 7.740158 6.312124 21 H 9.887237 9.642170 7.521450 6.555993 5.120611 22 H 7.646634 7.537485 5.233920 4.175219 2.794852 23 H 4.826251 4.471551 2.827105 2.735148 2.099184 24 H 5.846452 5.954813 3.401275 2.154805 1.089141 25 H 4.145082 4.633649 2.105648 1.089141 2.154805 26 H 2.612650 2.336127 1.089697 2.099184 2.735148 27 H 3.402317 4.304322 2.770969 2.794852 4.175219 28 H 3.867657 4.955387 4.674409 5.120611 6.555993 29 H 3.402693 4.298654 5.374638 6.312124 7.740158 30 H 2.150487 2.471122 4.622365 5.882635 7.119865 11 12 13 14 15 11 C 0.000000 12 C 1.463472 0.000000 13 C 2.530721 1.409760 0.000000 14 C 3.797854 2.437071 1.390982 0.000000 15 C 4.288146 2.825564 2.421719 1.398584 0.000000 16 C 3.764020 2.442459 2.789406 2.412461 1.395554 17 C 2.472229 1.408279 2.411928 2.780694 2.416206 18 H 2.660988 2.156335 3.398537 3.868423 3.399740 19 H 4.622365 3.421899 3.876265 3.400813 2.157135 20 H 5.374638 3.912113 3.405754 2.160501 1.086553 21 H 4.674409 3.417074 2.146633 1.086990 2.157747 22 H 2.770969 2.165557 1.086063 2.142333 3.399447 23 H 1.089697 2.159212 3.455945 4.594741 4.821639 24 H 2.105648 2.769809 2.779134 4.125894 5.148755 25 H 3.401275 4.666329 5.084160 6.460797 7.349310 26 H 2.827105 4.195533 5.243047 6.522159 6.936859 27 H 5.233920 6.619440 7.197340 8.576607 9.379403 28 H 7.521450 8.953401 9.608430 10.994040 11.752177 29 H 8.435589 9.894933 10.758497 12.129345 12.712067 30 H 7.475224 8.858412 9.886153 11.180708 11.567750 16 17 18 19 20 16 C 0.000000 17 C 1.393148 0.000000 18 H 2.150616 1.087731 0.000000 19 H 1.086882 2.150487 2.471122 0.000000 20 H 2.158799 3.402693 4.298654 2.490673 0.000000 21 H 3.399038 3.867657 4.955387 4.301863 2.488768 22 H 3.875252 3.402317 4.304322 4.962105 4.293537 23 H 4.003875 2.612650 2.336127 4.667231 5.886617 24 H 5.150121 4.145082 4.633649 6.167203 6.163851 25 H 7.080112 5.846452 5.954813 7.983803 8.405373 26 H 6.195492 4.826251 4.471551 6.837848 8.006873 27 H 8.960563 7.646634 7.537485 9.773247 10.449730 28 H 11.241816 9.887237 9.642170 11.989007 12.831334 29 H 12.008806 10.619125 10.177593 12.623583 13.796402 30 H 10.719273 9.358147 8.785207 11.209092 12.623583 21 22 23 24 25 21 H 0.000000 22 H 2.457478 0.000000 23 H 5.556353 3.830538 0.000000 24 H 4.596565 2.166667 3.061997 0.000000 25 H 6.989083 4.557467 3.759006 2.395315 0.000000 26 H 7.362454 5.253220 2.286409 3.759006 3.061997 27 H 9.142900 6.720609 5.253220 4.557467 2.166667 28 H 11.576561 9.142900 7.362454 6.989083 4.596565 29 H 12.831334 10.449730 8.006873 8.405373 6.163851 30 H 11.989007 9.773247 6.837848 7.983803 6.167203 26 27 28 29 30 26 H 0.000000 27 H 3.830538 0.000000 28 H 5.556353 2.457478 0.000000 29 H 5.886617 4.293537 2.488768 0.000000 30 H 4.667231 4.962105 4.301863 2.490673 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 -0.083118 5.077901 1.333694 2 6 0 -0.596129 5.783114 0.244168 3 6 0 -0.930505 5.092261 -0.925000 4 6 0 -0.752630 3.715093 -1.006242 5 6 0 -0.226276 2.986679 0.079938 6 6 0 0.096981 3.698918 1.251035 7 1 0 0.499635 3.156129 2.103331 8 6 0 -0.004549 1.540410 0.050015 9 6 0 -0.096981 0.721017 -1.022678 10 6 0 0.096981 -0.721017 -1.022678 11 6 0 0.004549 -1.540410 0.050015 12 6 0 0.226276 -2.986679 0.079938 13 6 0 0.752630 -3.715093 -1.006242 14 6 0 0.930505 -5.092261 -0.925000 15 6 0 0.596129 -5.783114 0.244168 16 6 0 0.083118 -5.077901 1.333694 17 6 0 -0.096981 -3.698918 1.251035 18 1 0 -0.499635 -3.156129 2.103331 19 1 0 -0.177183 -5.601744 2.249741 20 1 0 0.740009 -6.858394 0.304736 21 1 0 1.339103 -5.631252 -1.775931 22 1 0 1.035796 -3.196682 -1.917614 23 1 0 -0.291982 -1.105289 1.004048 24 1 0 0.309241 -1.157045 -1.997897 25 1 0 -0.309241 1.157045 -1.997897 26 1 0 0.291982 1.105289 1.004048 27 1 0 -1.035796 3.196682 -1.917614 28 1 0 -1.339103 5.631252 -1.775931 29 1 0 -0.740009 6.858394 0.304736 30 1 0 0.177183 5.601744 2.249741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3205343 0.1528044 0.1452429 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 873.9992928791 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= 4.52D-04 NBF= 134 134 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 134 134 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133846/Gau-95017.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (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) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) 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) = -618.111256917 A.U. after 1 cycles NFock= 1 Conv=0.43D-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 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 2.44D-14 2.08D-09 XBig12= 6.84D+02 2.24D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.44D-14 2.08D-09 XBig12= 6.57D+01 1.75D+00. 48 vectors produced by pass 2 Test12= 2.44D-14 2.08D-09 XBig12= 2.19D+00 3.19D-01. 48 vectors produced by pass 3 Test12= 2.44D-14 2.08D-09 XBig12= 3.54D-02 3.67D-02. 48 vectors produced by pass 4 Test12= 2.44D-14 2.08D-09 XBig12= 2.37D-04 1.34D-03. 48 vectors produced by pass 5 Test12= 2.44D-14 2.08D-09 XBig12= 5.96D-07 1.03D-04. 28 vectors produced by pass 6 Test12= 2.44D-14 2.08D-09 XBig12= 9.34D-10 2.59D-06. 3 vectors produced by pass 7 Test12= 2.44D-14 2.08D-09 XBig12= 1.59D-12 9.30D-08. 1 vectors produced by pass 8 Test12= 2.44D-14 2.08D-09 XBig12= 3.25D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 320 with 48 vectors. Isotropic polarizability for W= 0.000000 210.95 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 (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (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) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19846 -10.19846 -10.19209 -10.19185 -10.19118 Alpha occ. eigenvalues -- -10.19108 -10.19002 -10.19002 -10.18960 -10.18960 Alpha occ. eigenvalues -- -10.18911 -10.18911 -10.18876 -10.18876 -10.18868 Alpha occ. eigenvalues -- -10.18868 -0.85649 -0.85453 -0.81038 -0.77748 Alpha occ. eigenvalues -- -0.74583 -0.74351 -0.74191 -0.69909 -0.64162 Alpha occ. eigenvalues -- -0.61052 -0.60365 -0.59309 -0.57428 -0.53268 Alpha occ. eigenvalues -- -0.52073 -0.50440 -0.47802 -0.46260 -0.45814 Alpha occ. eigenvalues -- -0.44182 -0.43837 -0.42050 -0.41925 -0.41473 Alpha occ. eigenvalues -- -0.41248 -0.37389 -0.37377 -0.36886 -0.36440 Alpha occ. eigenvalues -- -0.34822 -0.34088 -0.33828 -0.33371 -0.32014 Alpha occ. eigenvalues -- -0.28559 -0.24978 -0.24969 -0.24458 -0.19372 Alpha virt. eigenvalues -- -0.06073 -0.00376 0.00186 0.00294 0.04706 Alpha virt. eigenvalues -- 0.09131 0.09407 0.09685 0.10169 0.12550 Alpha virt. eigenvalues -- 0.13162 0.14620 0.15562 0.16390 0.16760 Alpha virt. eigenvalues -- 0.17302 0.17734 0.17858 0.19089 0.20620 Alpha virt. eigenvalues -- 0.20970 0.25327 0.26528 0.26829 0.28678 Alpha virt. eigenvalues -- 0.29973 0.30465 0.31243 0.33084 0.33313 Alpha virt. eigenvalues -- 0.35329 0.35873 0.40594 0.41649 0.44138 Alpha virt. eigenvalues -- 0.47819 0.51030 0.51274 0.52083 0.52351 Alpha virt. eigenvalues -- 0.54296 0.54889 0.55018 0.55896 0.56979 Alpha virt. eigenvalues -- 0.57201 0.57440 0.57533 0.58480 0.59099 Alpha virt. eigenvalues -- 0.59287 0.59931 0.59945 0.60348 0.60507 Alpha virt. eigenvalues -- 0.61503 0.61718 0.61883 0.62504 0.62584 Alpha virt. eigenvalues -- 0.63941 0.64215 0.65618 0.66321 0.66916 Alpha virt. eigenvalues -- 0.68374 0.71934 0.72419 0.73628 0.77032 Alpha virt. eigenvalues -- 0.78346 0.81092 0.82979 0.83306 0.83480 Alpha virt. eigenvalues -- 0.83909 0.84198 0.84802 0.85249 0.86227 Alpha virt. eigenvalues -- 0.89142 0.89724 0.91133 0.91615 0.92409 Alpha virt. eigenvalues -- 0.94065 0.94275 0.94285 0.95057 0.95931 Alpha virt. eigenvalues -- 0.97963 1.00509 1.01568 1.04163 1.04478 Alpha virt. eigenvalues -- 1.06053 1.07154 1.07721 1.12498 1.12968 Alpha virt. eigenvalues -- 1.16170 1.16384 1.18216 1.18270 1.20929 Alpha virt. eigenvalues -- 1.22515 1.23329 1.25710 1.28039 1.28479 Alpha virt. eigenvalues -- 1.30570 1.33963 1.36976 1.43200 1.43623 Alpha virt. eigenvalues -- 1.43906 1.44730 1.45797 1.45928 1.47847 Alpha virt. eigenvalues -- 1.48378 1.49298 1.49394 1.49457 1.51068 Alpha virt. eigenvalues -- 1.51497 1.52010 1.58568 1.60663 1.66945 Alpha virt. eigenvalues -- 1.74052 1.78218 1.79858 1.80726 1.80955 Alpha virt. eigenvalues -- 1.81879 1.84634 1.88304 1.89799 1.90015 Alpha virt. eigenvalues -- 1.91527 1.91887 1.92301 1.95780 1.97791 Alpha virt. eigenvalues -- 1.97879 2.00596 2.03233 2.05136 2.05334 Alpha virt. eigenvalues -- 2.08731 2.11043 2.12969 2.13868 2.14394 Alpha virt. eigenvalues -- 2.16016 2.16104 2.16320 2.17374 2.20893 Alpha virt. eigenvalues -- 2.23930 2.24599 2.26864 2.28603 2.31147 Alpha virt. eigenvalues -- 2.31368 2.31704 2.34610 2.36572 2.40933 Alpha virt. eigenvalues -- 2.48621 2.50022 2.50757 2.52669 2.58760 Alpha virt. eigenvalues -- 2.59131 2.59367 2.63941 2.65019 2.65668 Alpha virt. eigenvalues -- 2.67387 2.68765 2.72304 2.73854 2.74930 Alpha virt. eigenvalues -- 2.75455 2.76566 2.77485 2.85055 2.89932 Alpha virt. eigenvalues -- 2.94635 2.99048 3.13225 3.15305 3.22613 Alpha virt. eigenvalues -- 3.41606 3.43162 4.07480 4.08514 4.09648 Alpha virt. eigenvalues -- 4.10440 4.11681 4.11933 4.12847 4.19881 Alpha virt. eigenvalues -- 4.23034 4.32979 4.32994 4.36309 4.42606 Alpha virt. eigenvalues -- 4.50499 4.71196 4.72640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873853 0.547381 -0.024968 -0.043415 -0.011156 0.508339 2 C 0.547381 4.861781 0.542367 -0.036354 -0.033739 -0.034943 3 C -0.024968 0.542367 4.871698 0.519987 -0.010562 -0.046531 4 C -0.043415 -0.036354 0.519987 5.025366 0.524886 -0.061458 5 C -0.011156 -0.033739 -0.010562 0.524886 4.594427 0.505066 6 C 0.508339 -0.034943 -0.046531 -0.061458 0.505066 5.042144 7 H -0.046368 0.004820 0.000320 0.006280 -0.044568 0.353429 8 C 0.006462 0.000454 0.007160 -0.066793 0.393031 -0.040843 9 C -0.000290 0.000020 0.000141 -0.014748 -0.013846 0.007113 10 C 0.000002 0.000000 -0.000003 0.000440 0.003614 -0.000211 11 C -0.000000 0.000000 0.000000 -0.000012 0.000307 0.000009 12 C -0.000000 0.000000 0.000000 -0.000000 -0.000002 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 0.000003 0.000039 -0.000010 24 H -0.000000 -0.000000 -0.000000 0.000004 -0.000115 0.000001 25 H 0.000007 -0.000006 0.000094 0.003747 -0.012220 0.000115 26 H 0.000293 -0.000005 -0.000156 0.006314 -0.041994 -0.010098 27 H 0.000231 0.004892 -0.048338 0.350184 -0.037183 0.006526 28 H 0.004566 -0.043035 0.357292 -0.038853 0.003214 0.000870 29 H -0.042894 0.358914 -0.042918 0.004731 0.000666 0.004671 30 H 0.357320 -0.043043 0.004602 0.000810 0.003339 -0.038717 7 8 9 10 11 12 1 C -0.046368 0.006462 -0.000290 0.000002 -0.000000 -0.000000 2 C 0.004820 0.000454 0.000020 0.000000 0.000000 0.000000 3 C 0.000320 0.007160 0.000141 -0.000003 0.000000 0.000000 4 C 0.006280 -0.066793 -0.014748 0.000440 -0.000012 -0.000000 5 C -0.044568 0.393031 -0.013846 0.003614 0.000307 -0.000002 6 C 0.353429 -0.040843 0.007113 -0.000211 0.000009 0.000000 7 H 0.606450 -0.010419 0.000233 -0.000006 -0.000003 -0.000000 8 C -0.010419 5.052504 0.578285 -0.020799 -0.017332 0.000307 9 C 0.000233 0.578285 4.945793 0.404204 -0.020799 0.003614 10 C -0.000006 -0.020799 0.404204 4.945793 0.578285 -0.013846 11 C -0.000003 -0.017332 -0.020799 0.578285 5.052504 0.393031 12 C -0.000000 0.000307 0.003614 -0.013846 0.393031 4.594427 13 C -0.000000 -0.000012 0.000440 -0.014748 -0.066793 0.524886 14 C 0.000000 0.000000 -0.000003 0.000141 0.007160 -0.010562 15 C 0.000000 0.000000 0.000000 0.000020 0.000454 -0.033739 16 C -0.000000 -0.000000 0.000002 -0.000290 0.006462 -0.011156 17 C 0.000000 0.000009 -0.000211 0.007113 -0.040843 0.505066 18 H 0.000000 -0.000003 -0.000006 0.000233 -0.010419 -0.044568 19 H 0.000000 0.000000 -0.000000 0.000002 -0.000170 0.003339 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000666 21 H -0.000000 -0.000000 -0.000000 0.000003 -0.000186 0.003214 22 H -0.000000 0.000002 -0.000011 0.005438 -0.014246 -0.037183 23 H -0.000000 0.004871 -0.010398 -0.058393 0.349922 -0.041994 24 H 0.000000 0.004825 -0.042452 0.353590 -0.050841 -0.012220 25 H 0.000007 -0.050841 0.353590 -0.042452 0.004825 -0.000115 26 H 0.007809 0.349922 -0.058393 -0.010398 0.004871 0.000039 27 H -0.000173 -0.014246 0.005438 -0.000011 0.000002 0.000000 28 H 0.000018 -0.000186 0.000003 -0.000000 -0.000000 -0.000000 29 H -0.000180 0.000005 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.005677 -0.000170 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 -0.000012 0.000000 0.000000 -0.000000 0.000009 -0.000003 9 C 0.000440 -0.000003 0.000000 0.000002 -0.000211 -0.000006 10 C -0.014748 0.000141 0.000020 -0.000290 0.007113 0.000233 11 C -0.066793 0.007160 0.000454 0.006462 -0.040843 -0.010419 12 C 0.524886 -0.010562 -0.033739 -0.011156 0.505066 -0.044568 13 C 5.025366 0.519987 -0.036354 -0.043415 -0.061458 0.006280 14 C 0.519987 4.871698 0.542367 -0.024968 -0.046531 0.000320 15 C -0.036354 0.542367 4.861781 0.547381 -0.034943 0.004820 16 C -0.043415 -0.024968 0.547381 4.873853 0.508339 -0.046368 17 C -0.061458 -0.046531 -0.034943 0.508339 5.042144 0.353429 18 H 0.006280 0.000320 0.004820 -0.046368 0.353429 0.606450 19 H 0.000810 0.004602 -0.043043 0.357320 -0.038717 -0.005677 20 H 0.004731 -0.042918 0.358914 -0.042894 0.004671 -0.000180 21 H -0.038853 0.357292 -0.043035 0.004566 0.000870 0.000018 22 H 0.350184 -0.048338 0.004892 0.000231 0.006526 -0.000173 23 H 0.006314 -0.000156 -0.000005 0.000293 -0.010098 0.007809 24 H 0.003747 0.000094 -0.000006 0.000007 0.000115 0.000007 25 H 0.000004 -0.000000 -0.000000 -0.000000 0.000001 0.000000 26 H 0.000003 -0.000000 0.000000 -0.000000 -0.000010 -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 0.000003 0.000004 5 C -0.000000 -0.000000 -0.000000 0.000000 0.000039 -0.000115 6 C 0.000000 -0.000000 -0.000000 0.000000 -0.000010 0.000001 7 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 C 0.000000 0.000000 -0.000000 0.000002 0.004871 0.004825 9 C -0.000000 -0.000000 -0.000000 -0.000011 -0.010398 -0.042452 10 C 0.000002 -0.000000 0.000003 0.005438 -0.058393 0.353590 11 C -0.000170 0.000005 -0.000186 -0.014246 0.349922 -0.050841 12 C 0.003339 0.000666 0.003214 -0.037183 -0.041994 -0.012220 13 C 0.000810 0.004731 -0.038853 0.350184 0.006314 0.003747 14 C 0.004602 -0.042918 0.357292 -0.048338 -0.000156 0.000094 15 C -0.043043 0.358914 -0.043035 0.004892 -0.000005 -0.000006 16 C 0.357320 -0.042894 0.004566 0.000231 0.000293 0.000007 17 C -0.038717 0.004671 0.000870 0.006526 -0.010098 0.000115 18 H -0.005677 -0.000180 0.000018 -0.000173 0.007809 0.000007 19 H 0.596709 -0.005468 -0.000189 0.000017 -0.000009 0.000000 20 H -0.005468 0.598114 -0.005432 -0.000178 -0.000000 -0.000000 21 H -0.000189 -0.005432 0.597043 -0.005617 0.000002 0.000006 22 H 0.000017 -0.000178 -0.005617 0.604602 -0.000039 0.004775 23 H -0.000009 -0.000000 0.000002 -0.000039 0.613293 0.006555 24 H 0.000000 -0.000000 0.000006 0.004775 0.006555 0.609923 25 H 0.000000 -0.000000 0.000000 0.000007 0.000072 -0.005204 26 H 0.000000 0.000000 0.000000 0.000001 0.004156 0.000072 27 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000007 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 0.000007 0.000293 0.000231 0.004566 -0.042894 0.357320 2 C -0.000006 -0.000005 0.004892 -0.043035 0.358914 -0.043043 3 C 0.000094 -0.000156 -0.048338 0.357292 -0.042918 0.004602 4 C 0.003747 0.006314 0.350184 -0.038853 0.004731 0.000810 5 C -0.012220 -0.041994 -0.037183 0.003214 0.000666 0.003339 6 C 0.000115 -0.010098 0.006526 0.000870 0.004671 -0.038717 7 H 0.000007 0.007809 -0.000173 0.000018 -0.000180 -0.005677 8 C -0.050841 0.349922 -0.014246 -0.000186 0.000005 -0.000170 9 C 0.353590 -0.058393 0.005438 0.000003 -0.000000 0.000002 10 C -0.042452 -0.010398 -0.000011 -0.000000 -0.000000 -0.000000 11 C 0.004825 0.004871 0.000002 -0.000000 0.000000 0.000000 12 C -0.000115 0.000039 0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000004 0.000003 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 0.000001 -0.000010 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 0.000007 0.000001 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000072 0.004156 0.000001 0.000000 0.000000 0.000000 24 H -0.005204 0.000072 0.000007 0.000000 -0.000000 0.000000 25 H 0.609923 0.006555 0.004775 0.000006 -0.000000 0.000000 26 H 0.006555 0.613293 -0.000039 0.000002 -0.000000 -0.000009 27 H 0.004775 -0.000039 0.604602 -0.005617 -0.000178 0.000017 28 H 0.000006 0.000002 -0.005617 0.597043 -0.005432 -0.000189 29 H -0.000000 -0.000000 -0.000178 -0.005432 0.598114 -0.005468 30 H 0.000000 -0.000009 0.000017 -0.000189 -0.005468 0.596709 Mulliken charges: 1 1 C -0.129361 2 C -0.129503 3 C -0.130185 4 C -0.181120 5 C 0.176795 6 C -0.195473 7 H 0.128029 8 C -0.176193 9 C -0.137722 10 C -0.137722 11 C -0.176193 12 C 0.176795 13 C -0.181120 14 C -0.130185 15 C -0.129503 16 C -0.129361 17 C -0.195473 18 H 0.128029 19 H 0.130475 20 H 0.129967 21 H 0.130296 22 H 0.129110 23 H 0.127773 24 H 0.127111 25 H 0.127111 26 H 0.127773 27 H 0.129110 28 H 0.130296 29 H 0.129967 30 H 0.130475 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001114 2 C 0.000464 3 C 0.000112 4 C -0.052010 5 C 0.176795 6 C -0.067444 8 C -0.048420 9 C -0.010612 10 C -0.010612 11 C -0.048420 12 C 0.176795 13 C -0.052010 14 C 0.000112 15 C 0.000464 16 C 0.001114 17 C -0.067444 APT charges: 1 1 C 0.025955 2 C -0.091508 3 C -0.001743 4 C -0.092043 5 C 0.139264 6 C -0.102319 7 H 0.025370 8 C 0.023146 9 C 0.021645 10 C 0.021645 11 C 0.023146 12 C 0.139264 13 C -0.092043 14 C -0.001743 15 C -0.091508 16 C 0.025955 17 C -0.102319 18 H 0.025370 19 H 0.004876 20 H 0.008508 21 H 0.003630 22 H 0.032710 23 H 0.001974 24 H 0.000534 25 H 0.000534 26 H 0.001974 27 H 0.032710 28 H 0.003630 29 H 0.008508 30 H 0.004876 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030831 2 C -0.082999 3 C 0.001887 4 C -0.059333 5 C 0.139264 6 C -0.076948 8 C 0.025120 9 C 0.022179 10 C 0.022179 11 C 0.025120 12 C 0.139264 13 C -0.059333 14 C 0.001887 15 C -0.082999 16 C 0.030831 17 C -0.076948 Electronic spatial extent (au): = 7009.8040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0095 Tot= 0.0095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.4841 YY= -81.0490 ZZ= -83.9581 XY= -2.6495 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6537 YY= 6.7814 ZZ= 3.8723 XY= -2.6495 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.0371 XYY= -0.0000 XXY= -0.0000 XXZ= -3.7424 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.2658 XYZ= 20.7242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.8895 YYYY= -7934.8442 ZZZZ= -626.2914 XXXY= 446.2175 XXXZ= 0.0000 YYYX= 250.0377 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1605.7647 XXZZ= -152.4484 YYZZ= -1463.9812 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 132.5937 N-N= 8.739992928791D+02 E-N=-3.178294331774D+03 KE= 6.119911593672D+02 Symmetry A KE= 3.072497994850D+02 Symmetry B KE= 3.047413598822D+02 Exact polarizability: 69.267 -34.625 405.705 0.000 -0.000 157.876 Approx polarizability: 110.089 -44.518 554.876 -0.000 0.000 285.305 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.4991 -1.1077 -0.0011 -0.0008 -0.0006 1.2595 Low frequencies --- 19.7595 37.0811 44.5461 Diagonal vibrational polarizability: 10.4505601 8.0367344 2.0715294 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 B A Frequencies -- 19.7593 37.0732 44.5456 Red. masses -- 3.5651 4.8377 4.7678 Frc consts -- 0.0008 0.0039 0.0056 IR Inten -- 0.0007 0.1625 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 -0.06 -0.06 0.03 -0.02 0.01 0.14 -0.11 2 6 -0.00 -0.01 -0.00 -0.18 -0.02 0.00 0.04 0.06 -0.17 3 6 -0.16 -0.04 0.06 -0.18 -0.06 0.03 0.02 -0.02 -0.12 4 6 -0.15 -0.03 0.06 -0.06 -0.05 0.03 -0.02 -0.04 0.00 5 6 0.01 -0.00 0.00 0.05 0.01 0.01 -0.04 0.04 0.06 6 6 0.16 0.02 -0.05 0.05 0.05 -0.01 -0.03 0.13 0.01 7 1 0.29 0.05 -0.10 0.14 0.09 -0.02 -0.05 0.19 0.05 8 6 0.03 -0.00 -0.00 0.15 0.02 0.02 -0.06 0.03 0.16 9 6 -0.01 -0.00 -0.00 0.25 0.03 0.00 0.00 -0.00 0.18 10 6 0.01 0.00 -0.00 0.25 0.03 -0.00 -0.00 0.00 0.18 11 6 -0.03 0.00 -0.00 0.15 0.02 -0.02 0.06 -0.03 0.16 12 6 -0.01 0.00 0.00 0.05 0.01 -0.01 0.04 -0.04 0.06 13 6 0.15 0.03 0.06 -0.06 -0.05 -0.03 0.02 0.04 0.00 14 6 0.16 0.04 0.06 -0.18 -0.06 -0.03 -0.02 0.02 -0.12 15 6 0.00 0.01 -0.00 -0.18 -0.02 -0.00 -0.04 -0.06 -0.17 16 6 -0.16 -0.02 -0.06 -0.06 0.03 0.02 -0.01 -0.14 -0.11 17 6 -0.16 -0.02 -0.05 0.05 0.05 0.01 0.03 -0.13 0.01 18 1 -0.29 -0.05 -0.10 0.14 0.09 0.02 0.05 -0.19 0.05 19 1 -0.27 -0.04 -0.11 -0.07 0.06 0.03 -0.02 -0.21 -0.15 20 1 0.01 0.01 -0.00 -0.27 -0.04 -0.00 -0.07 -0.07 -0.26 21 1 0.29 0.06 0.10 -0.27 -0.11 -0.04 -0.04 0.08 -0.16 22 1 0.28 0.06 0.12 -0.08 -0.09 -0.06 0.03 0.10 0.04 23 1 -0.09 -0.00 -0.02 0.11 0.03 -0.03 0.13 -0.07 0.20 24 1 0.04 0.00 0.01 0.30 0.04 0.01 -0.06 0.01 0.16 25 1 -0.04 -0.00 0.01 0.30 0.04 -0.01 0.06 -0.01 0.16 26 1 0.09 0.00 -0.02 0.11 0.03 0.03 -0.13 0.07 0.20 27 1 -0.28 -0.06 0.12 -0.08 -0.09 0.06 -0.03 -0.10 0.04 28 1 -0.29 -0.06 0.10 -0.27 -0.11 0.04 0.04 -0.08 -0.16 29 1 -0.01 -0.01 -0.00 -0.27 -0.04 0.00 0.07 0.07 -0.26 30 1 0.27 0.04 -0.11 -0.07 0.06 -0.03 0.02 0.21 -0.15 4 5 6 B A A Frequencies -- 67.2437 101.8234 163.1279 Red. masses -- 2.8660 4.4829 5.9050 Frc consts -- 0.0076 0.0274 0.0926 IR Inten -- 0.2679 0.0023 0.0383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.03 -0.08 0.05 -0.01 0.00 0.12 0.03 2 6 -0.10 -0.01 0.05 -0.16 -0.01 -0.01 -0.04 0.17 0.09 3 6 -0.01 0.01 0.01 -0.03 -0.05 -0.02 -0.04 0.22 0.05 4 6 0.09 0.03 -0.05 0.14 -0.02 -0.02 -0.01 0.22 -0.03 5 6 0.09 0.01 -0.06 0.18 0.03 -0.01 -0.01 0.15 -0.07 6 6 0.02 -0.01 -0.03 0.10 0.07 -0.01 0.01 0.12 -0.05 7 1 0.03 -0.02 -0.04 0.14 0.12 0.00 0.03 0.09 -0.08 8 6 0.13 0.02 -0.08 0.21 0.03 0.02 -0.03 0.12 -0.05 9 6 -0.13 -0.03 -0.02 0.04 0.00 0.05 -0.04 0.01 0.03 10 6 -0.13 -0.03 0.02 -0.04 -0.00 0.05 0.04 -0.01 0.03 11 6 0.13 0.02 0.08 -0.21 -0.03 0.02 0.03 -0.12 -0.05 12 6 0.09 0.01 0.06 -0.18 -0.03 -0.01 0.01 -0.15 -0.07 13 6 0.09 0.03 0.05 -0.14 0.02 -0.02 0.01 -0.22 -0.03 14 6 -0.01 0.01 -0.01 0.03 0.05 -0.02 0.04 -0.22 0.05 15 6 -0.10 -0.01 -0.05 0.16 0.01 -0.01 0.04 -0.17 0.09 16 6 -0.08 -0.03 -0.03 0.08 -0.05 -0.01 -0.00 -0.12 0.03 17 6 0.02 -0.01 0.03 -0.10 -0.07 -0.01 -0.01 -0.12 -0.05 18 1 0.03 -0.02 0.04 -0.14 -0.12 0.00 -0.03 -0.09 -0.08 19 1 -0.14 -0.05 -0.06 0.16 -0.08 0.00 -0.02 -0.06 0.05 20 1 -0.18 -0.03 -0.09 0.31 0.03 0.00 0.06 -0.17 0.15 21 1 -0.01 0.03 -0.01 0.08 0.10 -0.03 0.05 -0.26 0.09 22 1 0.17 0.06 0.09 -0.22 0.05 -0.03 0.01 -0.28 -0.07 23 1 0.35 0.06 0.13 -0.31 -0.05 -0.00 0.01 -0.18 -0.02 24 1 -0.39 -0.09 -0.02 0.05 0.01 0.07 0.08 0.05 0.00 25 1 -0.39 -0.09 0.02 -0.05 -0.01 0.07 -0.08 -0.05 0.00 26 1 0.35 0.06 -0.13 0.31 0.05 -0.00 -0.01 0.18 -0.02 27 1 0.17 0.06 -0.09 0.22 -0.05 -0.03 -0.01 0.28 -0.07 28 1 -0.01 0.03 0.01 -0.08 -0.10 -0.03 -0.05 0.26 0.09 29 1 -0.18 -0.03 0.09 -0.31 -0.03 0.00 -0.06 0.17 0.15 30 1 -0.14 -0.05 0.06 -0.16 0.08 0.00 0.02 0.06 0.05 7 8 9 B A B Frequencies -- 165.8597 232.7105 257.1873 Red. masses -- 3.8205 1.8047 3.1404 Frc consts -- 0.0619 0.0576 0.1224 IR Inten -- 1.2587 0.6564 0.0781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.02 0.01 -0.00 -0.00 -0.02 -0.02 0.01 2 6 -0.00 0.00 -0.09 -0.05 -0.01 0.02 0.13 0.02 -0.03 3 6 0.03 -0.10 -0.04 -0.01 -0.00 0.01 -0.01 0.02 0.01 4 6 0.04 -0.09 0.08 0.04 0.01 -0.02 -0.13 -0.00 0.03 5 6 0.03 -0.01 0.14 0.03 0.01 -0.01 -0.07 -0.01 -0.00 6 6 -0.01 0.08 0.10 0.05 0.00 -0.02 -0.13 -0.03 0.03 7 1 -0.02 0.15 0.15 0.06 0.00 -0.02 -0.18 -0.05 0.04 8 6 0.06 -0.01 0.13 -0.10 -0.01 0.03 0.17 0.03 -0.06 9 6 -0.11 0.05 0.10 0.12 0.02 -0.02 0.05 -0.01 -0.02 10 6 -0.11 0.05 -0.10 -0.12 -0.02 -0.02 0.05 -0.01 0.02 11 6 0.06 -0.01 -0.13 0.10 0.01 0.03 0.17 0.03 0.06 12 6 0.03 -0.01 -0.14 -0.03 -0.01 -0.01 -0.07 -0.01 0.00 13 6 0.04 -0.09 -0.08 -0.04 -0.01 -0.02 -0.13 -0.00 -0.03 14 6 0.03 -0.10 0.04 0.01 0.00 0.01 -0.01 0.02 -0.01 15 6 -0.00 0.00 0.09 0.05 0.01 0.02 0.13 0.02 0.03 16 6 -0.04 0.09 0.02 -0.01 0.00 -0.00 -0.02 -0.02 -0.01 17 6 -0.01 0.08 -0.10 -0.05 -0.00 -0.02 -0.13 -0.03 -0.03 18 1 -0.02 0.15 -0.15 -0.06 -0.00 -0.02 -0.18 -0.05 -0.04 19 1 -0.07 0.16 0.05 -0.01 0.00 0.00 -0.01 -0.03 -0.01 20 1 -0.01 0.01 0.18 0.13 0.02 0.05 0.30 0.05 0.08 21 1 0.05 -0.17 0.10 0.05 0.01 0.02 0.03 0.04 -0.00 22 1 0.07 -0.16 -0.11 -0.03 0.00 -0.01 -0.18 0.01 -0.04 23 1 0.21 -0.03 -0.08 0.45 0.05 0.12 0.41 0.08 0.11 24 1 -0.28 0.13 -0.17 -0.45 -0.08 -0.06 -0.21 -0.07 -0.01 25 1 -0.28 0.13 0.17 0.45 0.08 -0.06 -0.21 -0.07 0.01 26 1 0.21 -0.03 0.08 -0.45 -0.05 0.12 0.41 0.08 -0.11 27 1 0.07 -0.16 0.11 0.03 -0.00 -0.01 -0.18 0.01 0.04 28 1 0.05 -0.17 -0.10 -0.05 -0.01 0.02 0.03 0.04 0.00 29 1 -0.01 0.01 -0.18 -0.13 -0.02 0.05 0.30 0.05 -0.08 30 1 -0.07 0.16 -0.05 0.01 -0.00 0.00 -0.01 -0.03 0.01 10 11 12 A A B Frequencies -- 315.0172 389.1581 414.1598 Red. masses -- 4.1474 4.5588 2.9711 Frc consts -- 0.2425 0.4068 0.3003 IR Inten -- 0.1623 0.5034 0.0427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.02 -0.01 -0.12 0.02 -0.14 -0.03 0.05 2 6 0.09 0.07 -0.05 0.08 -0.05 0.02 -0.00 -0.01 0.00 3 6 -0.02 0.01 0.02 -0.03 0.02 -0.00 0.14 0.02 -0.05 4 6 -0.09 -0.00 0.09 -0.09 0.02 -0.11 -0.13 -0.02 0.05 5 6 0.03 0.02 0.04 0.00 0.01 -0.14 0.01 0.00 -0.00 6 6 -0.09 0.05 0.07 -0.06 -0.09 -0.09 0.14 0.02 -0.05 7 1 -0.14 0.08 0.12 -0.10 -0.19 -0.14 0.30 0.04 -0.11 8 6 0.16 0.02 -0.07 0.13 0.06 0.10 -0.01 0.01 -0.00 9 6 0.19 0.04 -0.12 0.12 -0.01 0.18 -0.00 0.01 -0.01 10 6 -0.19 -0.04 -0.12 -0.12 0.01 0.18 -0.00 0.01 0.01 11 6 -0.16 -0.02 -0.07 -0.13 -0.06 0.10 -0.01 0.01 0.00 12 6 -0.03 -0.02 0.04 -0.00 -0.01 -0.14 0.01 0.00 0.00 13 6 0.09 0.00 0.09 0.09 -0.02 -0.11 -0.13 -0.02 -0.05 14 6 0.02 -0.01 0.02 0.03 -0.02 -0.00 0.14 0.02 0.05 15 6 -0.09 -0.07 -0.05 -0.08 0.05 0.02 -0.00 -0.01 -0.00 16 6 0.06 -0.06 0.02 0.01 0.12 0.02 -0.14 -0.03 -0.05 17 6 0.09 -0.05 0.07 0.06 0.09 -0.09 0.14 0.02 0.05 18 1 0.14 -0.08 0.12 0.10 0.19 -0.14 0.30 0.04 0.11 19 1 0.10 -0.08 0.02 0.03 0.18 0.06 -0.30 -0.05 -0.11 20 1 -0.22 -0.09 -0.12 -0.15 0.05 0.06 -0.02 -0.01 -0.01 21 1 0.04 0.02 0.00 0.06 -0.11 0.07 0.28 0.04 0.10 22 1 0.19 0.04 0.14 0.16 -0.06 -0.11 -0.31 -0.06 -0.12 23 1 -0.01 0.05 -0.06 -0.07 -0.20 0.18 -0.01 -0.00 0.01 24 1 -0.37 -0.10 -0.13 -0.19 -0.01 0.17 0.03 0.02 0.01 25 1 0.37 0.10 -0.13 0.19 0.01 0.17 0.03 0.02 -0.01 26 1 0.01 -0.05 -0.06 0.07 0.20 0.18 -0.01 -0.00 -0.01 27 1 -0.19 -0.04 0.14 -0.16 0.06 -0.11 -0.31 -0.06 0.12 28 1 -0.04 -0.02 0.00 -0.06 0.11 0.07 0.28 0.04 -0.10 29 1 0.22 0.09 -0.12 0.15 -0.05 0.06 -0.02 -0.01 0.01 30 1 -0.10 0.08 0.02 -0.03 -0.18 0.06 -0.30 -0.05 0.11 13 14 15 A B B Frequencies -- 414.7609 452.1239 455.3873 Red. masses -- 2.9838 6.0602 3.8369 Frc consts -- 0.3024 0.7299 0.4688 IR Inten -- 0.0022 13.6410 14.9776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 0.05 0.05 -0.13 0.03 0.02 -0.03 -0.02 2 6 -0.01 -0.00 0.01 0.02 -0.19 -0.00 -0.04 0.02 0.05 3 6 0.14 0.02 -0.05 -0.02 -0.08 -0.06 0.03 0.06 0.00 4 6 -0.13 -0.02 0.05 -0.01 -0.05 -0.11 -0.03 0.04 -0.07 5 6 -0.01 0.00 -0.00 -0.02 0.08 -0.04 -0.10 -0.03 -0.06 6 6 0.15 0.02 -0.06 0.01 -0.09 0.01 -0.01 -0.02 -0.11 7 1 0.31 0.05 -0.12 -0.01 -0.21 -0.06 0.05 -0.04 -0.15 8 6 -0.02 -0.00 0.00 0.00 0.19 0.04 0.05 -0.04 0.19 9 6 -0.01 -0.00 0.00 -0.03 0.30 0.01 0.04 -0.04 0.19 10 6 0.01 0.00 0.00 -0.03 0.30 -0.01 0.04 -0.04 -0.19 11 6 0.02 0.00 0.00 0.00 0.19 -0.04 0.05 -0.04 -0.19 12 6 0.01 -0.00 -0.00 -0.02 0.08 0.04 -0.10 -0.03 0.06 13 6 0.13 0.02 0.05 -0.01 -0.05 0.11 -0.03 0.04 0.07 14 6 -0.14 -0.02 -0.05 -0.02 -0.08 0.06 0.03 0.06 -0.00 15 6 0.01 0.00 0.01 0.02 -0.19 0.00 -0.04 0.02 -0.05 16 6 0.13 0.02 0.05 0.05 -0.13 -0.03 0.02 -0.03 0.02 17 6 -0.15 -0.02 -0.06 0.01 -0.09 -0.01 -0.01 -0.02 0.11 18 1 -0.31 -0.05 -0.12 -0.01 -0.21 0.06 0.05 -0.04 0.15 19 1 0.28 0.05 0.11 0.04 -0.08 -0.00 0.10 -0.10 0.01 20 1 0.04 0.01 0.02 0.02 -0.20 -0.03 -0.06 0.02 -0.10 21 1 -0.29 -0.05 -0.11 -0.02 0.01 -0.00 0.11 0.12 0.00 22 1 0.30 0.05 0.11 0.01 -0.10 0.09 0.01 0.14 0.14 23 1 0.01 0.00 0.00 0.01 0.16 -0.02 0.19 0.14 -0.23 24 1 -0.01 -0.00 0.00 -0.03 0.35 -0.03 -0.14 0.13 -0.31 25 1 0.01 0.00 0.00 -0.03 0.35 0.03 -0.14 0.13 0.31 26 1 -0.01 -0.00 0.00 0.01 0.16 0.02 0.19 0.14 0.23 27 1 -0.30 -0.05 0.11 0.01 -0.10 -0.09 0.01 0.14 -0.14 28 1 0.29 0.05 -0.11 -0.02 0.01 0.00 0.11 0.12 -0.00 29 1 -0.04 -0.01 0.02 0.02 -0.20 0.03 -0.06 0.02 0.10 30 1 -0.28 -0.05 0.11 0.04 -0.08 0.00 0.10 -0.10 -0.01 16 17 18 B A A Frequencies -- 506.6761 527.9548 603.9675 Red. masses -- 3.0158 3.3476 6.2240 Frc consts -- 0.4562 0.5498 1.3377 IR Inten -- 6.8207 0.5526 0.2145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.03 -0.09 -0.02 0.04 0.07 -0.00 0.11 2 6 0.13 0.03 -0.04 0.13 -0.00 -0.05 -0.01 -0.22 -0.01 3 6 -0.09 -0.00 0.04 -0.09 -0.03 0.03 -0.01 -0.04 -0.13 4 6 -0.00 0.01 -0.02 0.02 -0.00 0.00 -0.05 -0.00 -0.08 5 6 0.18 0.02 -0.09 0.19 0.05 -0.06 -0.04 0.20 0.05 6 6 -0.01 -0.01 -0.03 0.03 0.00 0.02 0.04 0.01 0.18 7 1 -0.19 -0.04 0.03 -0.16 -0.03 0.09 0.07 -0.11 0.08 8 6 -0.01 -0.02 0.07 -0.10 0.01 -0.01 -0.02 0.23 -0.11 9 6 -0.04 -0.01 0.07 -0.11 -0.01 0.01 0.01 0.04 0.00 10 6 -0.04 -0.01 -0.07 0.11 0.01 0.01 -0.01 -0.04 0.00 11 6 -0.01 -0.02 -0.07 0.10 -0.01 -0.01 0.02 -0.23 -0.11 12 6 0.18 0.02 0.09 -0.19 -0.05 -0.06 0.04 -0.20 0.05 13 6 -0.00 0.01 0.02 -0.02 0.00 0.00 0.05 0.00 -0.08 14 6 -0.09 -0.00 -0.04 0.09 0.03 0.03 0.01 0.04 -0.13 15 6 0.13 0.03 0.04 -0.13 0.00 -0.05 0.01 0.22 -0.01 16 6 -0.09 -0.02 -0.03 0.09 0.02 0.04 -0.07 0.00 0.11 17 6 -0.01 -0.01 0.03 -0.03 -0.00 0.02 -0.04 -0.01 0.18 18 1 -0.19 -0.04 -0.03 0.16 0.03 0.09 -0.07 0.11 0.08 19 1 -0.27 -0.07 -0.11 0.32 0.03 0.12 -0.07 -0.19 0.00 20 1 0.18 0.04 0.05 -0.17 -0.01 -0.08 0.01 0.22 -0.03 21 1 -0.30 -0.02 -0.13 0.32 0.06 0.11 -0.05 -0.10 -0.07 22 1 -0.22 -0.00 -0.05 0.18 0.06 0.10 -0.06 0.19 0.00 23 1 -0.19 0.01 -0.14 0.18 0.00 0.01 0.07 -0.24 -0.09 24 1 0.14 0.10 -0.08 0.07 0.04 -0.01 -0.05 0.11 -0.08 25 1 0.14 0.10 0.08 -0.07 -0.04 -0.01 0.05 -0.11 -0.08 26 1 -0.19 0.01 0.14 -0.18 -0.00 0.01 -0.07 0.24 -0.09 27 1 -0.22 -0.00 0.05 -0.18 -0.06 0.10 0.06 -0.19 0.00 28 1 -0.30 -0.02 0.13 -0.32 -0.06 0.11 0.05 0.10 -0.07 29 1 0.18 0.04 -0.05 0.17 0.01 -0.08 -0.01 -0.22 -0.03 30 1 -0.27 -0.07 0.11 -0.32 -0.03 0.12 0.07 0.19 0.00 19 20 21 B A B Frequencies -- 634.1680 634.3289 695.7044 Red. masses -- 6.3971 6.4269 4.7328 Frc consts -- 1.5158 1.5236 1.3496 IR Inten -- 0.1997 0.0265 6.7279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.18 -0.18 -0.04 -0.18 -0.17 0.01 -0.03 -0.14 2 6 -0.03 0.01 -0.09 -0.04 0.00 -0.09 -0.05 0.14 0.03 3 6 -0.08 0.19 -0.14 -0.08 0.19 -0.15 0.10 -0.02 0.10 4 6 0.03 0.17 0.15 0.03 0.17 0.15 0.01 -0.05 0.09 5 6 0.04 -0.01 0.09 0.04 -0.00 0.09 0.05 -0.13 -0.03 6 6 0.07 -0.17 0.11 0.07 -0.17 0.12 -0.09 -0.04 -0.13 7 1 0.07 -0.07 0.17 0.08 -0.07 0.18 -0.18 0.03 -0.04 8 6 0.01 -0.01 0.03 0.01 -0.01 0.02 0.05 -0.04 0.01 9 6 0.01 0.02 0.02 0.01 -0.00 0.02 -0.05 0.18 -0.09 10 6 0.01 0.02 -0.02 -0.01 0.00 0.02 -0.05 0.18 0.09 11 6 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.05 -0.04 -0.01 12 6 0.04 -0.01 -0.09 -0.04 0.00 0.09 0.05 -0.13 0.03 13 6 0.03 0.17 -0.15 -0.03 -0.17 0.15 0.01 -0.05 -0.09 14 6 -0.08 0.19 0.14 0.08 -0.19 -0.15 0.10 -0.02 -0.10 15 6 -0.03 0.01 0.09 0.04 -0.00 -0.09 -0.05 0.14 -0.03 16 6 -0.04 -0.18 0.18 0.04 0.18 -0.17 0.01 -0.03 0.14 17 6 0.07 -0.17 -0.11 -0.07 0.17 0.12 -0.09 -0.04 0.13 18 1 0.07 -0.07 -0.17 -0.08 0.07 0.18 -0.18 0.03 0.04 19 1 -0.07 -0.10 0.22 0.06 0.08 -0.22 0.02 -0.21 0.03 20 1 0.08 0.01 -0.20 -0.07 -0.00 0.20 -0.18 0.12 -0.08 21 1 -0.09 0.08 0.21 0.08 -0.09 -0.21 0.02 -0.17 -0.04 22 1 0.06 0.07 -0.19 -0.06 -0.06 0.19 -0.17 0.07 -0.08 23 1 0.02 -0.03 -0.02 -0.01 0.02 0.01 -0.04 -0.20 0.04 24 1 -0.01 0.05 -0.04 -0.01 -0.01 0.03 0.10 0.24 0.09 25 1 -0.01 0.05 0.04 0.01 0.01 0.03 0.10 0.24 -0.09 26 1 0.02 -0.03 0.02 0.01 -0.02 0.01 -0.04 -0.20 -0.04 27 1 0.06 0.07 0.19 0.06 0.06 0.19 -0.17 0.07 0.08 28 1 -0.09 0.08 -0.21 -0.08 0.09 -0.21 0.02 -0.17 0.04 29 1 0.08 0.01 0.20 0.07 0.00 0.20 -0.18 0.12 0.08 30 1 -0.07 -0.10 -0.22 -0.06 -0.08 -0.22 0.02 -0.21 -0.03 22 23 24 B A B Frequencies -- 703.1735 705.1291 757.0849 Red. masses -- 2.1865 1.8313 1.5283 Frc consts -- 0.6370 0.5365 0.5161 IR Inten -- 25.4812 5.0562 68.9868 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.01 0.10 0.01 -0.04 -0.00 0.00 0.01 2 6 -0.06 -0.04 0.02 -0.05 -0.00 0.02 -0.07 -0.02 0.02 3 6 0.09 0.03 -0.07 0.10 0.01 -0.03 -0.00 0.00 -0.01 4 6 -0.07 0.00 0.00 -0.04 -0.01 0.02 -0.06 -0.01 0.01 5 6 0.08 0.04 -0.03 0.07 0.01 -0.03 0.08 0.02 -0.03 6 6 -0.05 -0.00 0.06 -0.06 -0.01 0.02 -0.05 -0.01 0.02 7 1 -0.33 -0.06 0.14 -0.34 -0.05 0.12 0.13 0.02 -0.05 8 6 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.04 0.00 -0.00 9 6 -0.01 -0.05 0.03 -0.02 -0.00 0.00 -0.05 -0.01 0.01 10 6 -0.01 -0.05 -0.03 0.02 0.00 0.00 -0.05 -0.01 -0.01 11 6 0.01 0.01 0.00 -0.00 0.00 -0.00 0.04 0.00 0.00 12 6 0.08 0.04 0.03 -0.07 -0.01 -0.03 0.08 0.02 0.03 13 6 -0.07 0.00 -0.00 0.04 0.01 0.02 -0.06 -0.01 -0.01 14 6 0.09 0.03 0.07 -0.10 -0.01 -0.03 -0.00 0.00 0.01 15 6 -0.06 -0.04 -0.02 0.05 0.00 0.02 -0.07 -0.02 -0.02 16 6 0.11 0.02 0.01 -0.10 -0.01 -0.04 -0.00 0.00 -0.01 17 6 -0.05 -0.00 -0.06 0.06 0.01 0.02 -0.05 -0.01 -0.02 18 1 -0.33 -0.06 -0.14 0.34 0.05 0.12 0.13 0.02 0.05 19 1 -0.07 0.04 -0.04 0.10 0.02 0.04 0.33 0.06 0.12 20 1 -0.36 -0.09 -0.14 0.38 0.05 0.14 0.32 0.04 0.12 21 1 -0.09 0.03 -0.02 0.11 0.02 0.05 0.31 0.06 0.12 22 1 -0.33 -0.07 -0.13 0.34 0.05 0.14 0.10 0.01 0.05 23 1 -0.03 0.04 -0.03 -0.00 -0.00 -0.00 -0.19 -0.02 -0.06 24 1 0.07 -0.03 -0.02 -0.01 -0.00 0.00 0.20 0.04 0.01 25 1 0.07 -0.03 0.02 0.01 0.00 0.00 0.20 0.04 -0.01 26 1 -0.03 0.04 0.03 0.00 0.00 -0.00 -0.19 -0.02 0.06 27 1 -0.33 -0.07 0.13 -0.34 -0.05 0.14 0.10 0.01 -0.05 28 1 -0.09 0.03 0.02 -0.11 -0.02 0.05 0.31 0.06 -0.12 29 1 -0.36 -0.09 0.14 -0.38 -0.05 0.14 0.32 0.04 -0.12 30 1 -0.07 0.04 0.04 -0.10 -0.02 0.04 0.33 0.06 -0.12 25 26 27 A B A Frequencies -- 770.2859 841.0122 845.1602 Red. masses -- 1.8301 1.7636 3.8803 Frc consts -- 0.6398 0.7350 1.6330 IR Inten -- 8.7096 1.6026 0.2529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.02 0.01 0.03 -0.04 -0.07 -0.11 2 6 -0.08 -0.00 0.03 0.04 -0.01 -0.01 0.01 0.08 -0.01 3 6 0.01 -0.01 0.01 0.01 0.02 -0.03 0.07 -0.09 0.11 4 6 -0.06 -0.02 0.04 0.04 0.01 -0.04 0.07 -0.04 0.10 5 6 0.12 0.01 -0.05 -0.07 -0.02 0.03 -0.05 0.02 0.01 6 6 -0.06 -0.01 0.01 -0.03 0.00 0.02 -0.03 -0.04 -0.06 7 1 0.07 0.01 -0.03 0.31 0.05 -0.11 0.16 0.02 -0.12 8 6 -0.00 0.01 -0.01 0.12 -0.01 -0.01 0.00 0.19 -0.11 9 6 -0.05 -0.01 0.02 -0.08 -0.01 0.00 -0.02 0.00 0.06 10 6 0.05 0.01 0.02 -0.08 -0.01 -0.00 0.02 -0.00 0.06 11 6 0.00 -0.01 -0.01 0.12 -0.01 0.01 -0.00 -0.19 -0.11 12 6 -0.12 -0.01 -0.05 -0.07 -0.02 -0.03 0.05 -0.02 0.01 13 6 0.06 0.02 0.04 0.04 0.01 0.04 -0.07 0.04 0.10 14 6 -0.01 0.01 0.01 0.01 0.02 0.03 -0.07 0.09 0.11 15 6 0.08 0.00 0.03 0.04 -0.01 0.01 -0.01 -0.08 -0.01 16 6 0.00 0.00 -0.01 -0.02 0.01 -0.03 0.04 0.07 -0.11 17 6 0.06 0.01 0.01 -0.03 0.00 -0.02 0.03 0.04 -0.06 18 1 -0.07 -0.01 -0.03 0.31 0.05 0.11 -0.16 -0.02 -0.12 19 1 -0.35 -0.03 -0.14 0.08 0.04 0.02 -0.02 0.19 -0.06 20 1 -0.34 -0.07 -0.13 -0.17 -0.04 -0.07 0.16 -0.05 0.03 21 1 -0.35 -0.02 -0.13 -0.28 0.01 -0.10 0.11 0.28 0.08 22 1 -0.07 -0.01 -0.02 -0.16 -0.02 -0.04 -0.00 0.06 0.14 23 1 0.15 0.00 0.03 -0.23 -0.10 -0.06 0.19 -0.24 -0.03 24 1 -0.05 0.02 -0.01 0.35 0.08 0.05 -0.12 0.17 -0.05 25 1 0.05 -0.02 -0.01 0.35 0.08 -0.05 0.12 -0.17 -0.05 26 1 -0.15 -0.00 0.03 -0.23 -0.10 0.06 -0.19 0.24 -0.03 27 1 0.07 0.01 -0.02 -0.16 -0.02 0.04 0.00 -0.06 0.14 28 1 0.35 0.02 -0.13 -0.28 0.01 0.10 -0.11 -0.28 0.08 29 1 0.34 0.07 -0.13 -0.17 -0.04 0.07 -0.16 0.05 0.03 30 1 0.35 0.03 -0.14 0.08 0.04 -0.02 0.02 -0.19 -0.06 28 29 30 A B A Frequencies -- 850.8493 855.4047 899.1651 Red. masses -- 1.3009 1.3763 1.7419 Frc consts -- 0.5549 0.5933 0.8298 IR Inten -- 0.0037 0.4842 0.0961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.04 0.01 -0.01 -0.02 -0.01 -0.01 2 6 -0.00 -0.01 0.00 0.02 -0.00 -0.01 -0.05 0.00 0.02 3 6 0.03 0.02 -0.03 -0.04 0.00 0.00 0.01 -0.02 0.02 4 6 0.05 0.01 -0.04 -0.05 -0.00 0.01 0.05 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.03 -0.01 0.01 0.01 0.02 -0.01 6 6 -0.05 -0.00 0.03 0.05 0.01 -0.01 0.03 0.00 -0.02 7 1 0.34 0.05 -0.12 -0.24 -0.04 0.09 -0.22 -0.04 0.07 8 6 0.01 -0.02 0.01 0.06 -0.01 -0.00 -0.10 0.02 0.01 9 6 -0.02 -0.00 -0.01 -0.04 -0.00 -0.00 0.12 0.02 -0.01 10 6 0.02 0.00 -0.01 -0.04 -0.00 0.00 -0.12 -0.02 -0.01 11 6 -0.01 0.02 0.01 0.06 -0.01 0.00 0.10 -0.02 0.01 12 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.01 -0.02 -0.01 13 6 -0.05 -0.01 -0.04 -0.05 -0.00 -0.01 -0.05 -0.00 0.00 14 6 -0.03 -0.02 -0.03 -0.04 0.00 -0.00 -0.01 0.02 0.02 15 6 0.00 0.01 0.00 0.02 -0.00 0.01 0.05 -0.00 0.02 16 6 0.04 -0.00 0.03 0.04 0.01 0.01 0.02 0.01 -0.01 17 6 0.05 0.00 0.03 0.05 0.01 0.01 -0.03 -0.00 -0.02 18 1 -0.34 -0.05 -0.12 -0.24 -0.04 -0.09 0.22 0.04 0.07 19 1 -0.30 -0.07 -0.11 -0.32 -0.04 -0.13 -0.10 0.01 -0.05 20 1 -0.02 0.00 -0.00 -0.11 -0.02 -0.05 -0.27 -0.05 -0.11 21 1 0.29 0.01 0.11 0.22 0.06 0.09 -0.01 0.05 0.00 22 1 0.36 0.05 0.12 0.35 0.06 0.16 0.23 0.04 0.12 23 1 0.02 0.04 0.01 -0.13 -0.06 -0.03 -0.39 -0.12 -0.09 24 1 -0.00 -0.03 0.00 0.21 0.05 0.04 0.26 0.03 0.04 25 1 0.00 0.03 0.00 0.21 0.05 -0.04 -0.26 -0.03 0.04 26 1 -0.02 -0.04 0.01 -0.13 -0.06 0.03 0.39 0.12 -0.09 27 1 -0.36 -0.05 0.12 0.35 0.06 -0.16 -0.23 -0.04 0.12 28 1 -0.29 -0.01 0.11 0.22 0.06 -0.09 0.01 -0.05 0.00 29 1 0.02 -0.00 -0.00 -0.11 -0.02 0.05 0.27 0.05 -0.11 30 1 0.30 0.07 -0.11 -0.32 -0.04 0.13 0.10 -0.01 -0.05 31 32 33 B B A Frequencies -- 899.7433 925.3680 929.3121 Red. masses -- 3.1033 1.5687 1.6837 Frc consts -- 1.4802 0.7914 0.8567 IR Inten -- 1.2902 1.9497 0.4928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.08 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 2 6 0.03 0.04 -0.02 -0.06 -0.00 0.02 0.06 0.01 -0.02 3 6 0.05 -0.07 0.08 -0.00 -0.01 0.02 0.01 -0.00 -0.00 4 6 0.01 -0.03 0.09 0.07 0.01 -0.01 -0.06 -0.01 0.03 5 6 -0.02 0.07 -0.01 -0.07 0.00 0.02 0.07 0.02 -0.03 6 6 -0.03 -0.03 -0.02 0.07 0.01 -0.03 -0.06 -0.01 0.02 7 1 0.17 0.01 -0.09 -0.35 -0.06 0.13 0.31 0.05 -0.12 8 6 -0.01 0.17 -0.07 0.03 0.04 -0.02 -0.07 -0.01 0.02 9 6 -0.01 -0.09 0.10 -0.03 -0.02 0.02 0.08 0.01 -0.01 10 6 -0.01 -0.09 -0.10 -0.03 -0.02 -0.02 -0.08 -0.01 -0.01 11 6 -0.01 0.17 0.07 0.03 0.04 0.02 0.07 0.01 0.02 12 6 -0.02 0.07 0.01 -0.07 0.00 -0.02 -0.07 -0.02 -0.03 13 6 0.01 -0.03 -0.09 0.07 0.01 0.01 0.06 0.01 0.03 14 6 0.05 -0.07 -0.08 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 15 6 0.03 0.04 0.02 -0.06 -0.00 -0.02 -0.06 -0.01 -0.02 16 6 -0.02 -0.05 0.08 -0.00 -0.01 0.01 0.01 0.00 0.00 17 6 -0.03 -0.03 0.02 0.07 0.01 0.03 0.06 0.01 0.02 18 1 0.17 0.01 0.09 -0.35 -0.06 -0.13 -0.31 -0.05 -0.12 19 1 -0.04 -0.13 0.04 -0.04 -0.03 -0.01 -0.08 -0.01 -0.03 20 1 -0.22 0.00 -0.05 0.38 0.07 0.14 0.35 0.06 0.13 21 1 0.01 -0.20 -0.02 0.03 -0.03 0.01 0.04 0.02 0.01 22 1 0.21 -0.04 -0.05 -0.31 -0.07 -0.15 -0.30 -0.05 -0.12 23 1 -0.16 0.38 -0.08 -0.01 0.07 -0.01 -0.18 -0.04 -0.04 24 1 0.14 -0.10 -0.06 0.18 0.01 0.01 0.24 0.03 0.04 25 1 0.14 -0.10 0.06 0.18 0.01 -0.01 -0.24 -0.03 0.04 26 1 -0.16 0.38 0.08 -0.01 0.07 0.01 0.18 0.04 -0.04 27 1 0.21 -0.04 0.05 -0.31 -0.07 0.15 0.30 0.05 -0.12 28 1 0.01 -0.20 0.02 0.03 -0.03 -0.01 -0.04 -0.02 0.01 29 1 -0.22 0.00 0.05 0.38 0.07 -0.14 -0.35 -0.06 0.13 30 1 -0.04 -0.13 -0.04 -0.04 -0.03 0.01 0.08 0.01 -0.03 34 35 36 B A B Frequencies -- 963.3831 963.5280 989.4299 Red. masses -- 1.3487 1.3530 1.2304 Frc consts -- 0.7375 0.7401 0.7097 IR Inten -- 0.0050 0.0031 6.4474 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.02 -0.06 -0.01 0.02 0.05 0.01 -0.02 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.02 3 6 -0.06 -0.01 0.02 0.06 0.01 -0.02 0.05 0.01 -0.02 4 6 0.05 0.01 -0.02 -0.05 -0.01 0.02 -0.02 -0.00 0.01 5 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.05 -0.01 0.02 0.06 0.01 -0.02 -0.02 -0.00 0.00 7 1 0.30 0.05 -0.11 -0.30 -0.05 0.11 0.16 0.02 -0.06 8 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.02 0.00 -0.00 9 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.00 10 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 0.00 0.00 12 6 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 13 6 0.05 0.01 0.02 0.05 0.01 0.02 -0.02 -0.00 -0.01 14 6 -0.06 -0.01 -0.02 -0.06 -0.01 -0.02 0.05 0.01 0.02 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.02 16 6 0.06 0.01 0.02 0.06 0.01 0.02 0.05 0.01 0.02 17 6 -0.05 -0.01 -0.02 -0.06 -0.01 -0.02 -0.02 -0.00 -0.00 18 1 0.30 0.05 0.11 0.30 0.05 0.11 0.16 0.02 0.06 19 1 -0.33 -0.05 -0.13 -0.33 -0.05 -0.12 -0.32 -0.05 -0.12 20 1 -0.01 0.00 -0.00 -0.02 -0.00 -0.01 0.32 0.05 0.12 21 1 0.36 0.06 0.14 0.37 0.06 0.14 -0.31 -0.05 -0.12 22 1 -0.28 -0.05 -0.11 -0.28 -0.05 -0.11 0.15 0.03 0.06 23 1 0.00 -0.00 0.00 0.03 0.01 0.01 -0.21 -0.04 -0.05 24 1 -0.04 -0.00 -0.01 -0.04 0.01 -0.01 -0.19 -0.03 -0.03 25 1 -0.04 -0.00 0.01 0.04 -0.01 -0.01 -0.19 -0.03 0.03 26 1 0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.21 -0.04 0.05 27 1 -0.28 -0.05 0.11 0.28 0.05 -0.11 0.15 0.03 -0.06 28 1 0.36 0.06 -0.14 -0.37 -0.06 0.14 -0.31 -0.05 0.12 29 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.32 0.05 -0.12 30 1 -0.33 -0.05 0.13 0.33 0.05 -0.12 -0.32 -0.05 0.12 37 38 39 A A B Frequencies -- 989.7929 1005.0445 1008.0171 Red. masses -- 1.2439 1.3285 1.1526 Frc consts -- 0.7180 0.7906 0.6900 IR Inten -- 0.1496 1.2842 45.2155 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.02 -0.02 -0.00 0.01 0.02 0.00 -0.01 2 6 -0.05 -0.02 0.02 0.02 -0.04 -0.01 -0.02 0.02 0.01 3 6 0.05 0.01 -0.02 -0.02 -0.00 0.00 0.02 0.00 -0.00 4 6 -0.02 0.00 0.02 0.02 0.02 0.04 -0.02 -0.01 -0.01 5 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 6 6 -0.03 -0.00 0.00 -0.00 0.02 -0.05 -0.01 -0.01 0.02 7 1 0.17 0.03 -0.07 -0.14 -0.01 -0.01 0.13 0.02 -0.02 8 6 0.01 -0.00 0.00 0.05 0.00 0.01 -0.05 -0.01 0.01 9 6 0.02 0.02 -0.01 0.03 0.05 -0.02 -0.03 -0.01 0.00 10 6 -0.02 -0.02 -0.01 -0.03 -0.05 -0.02 -0.03 -0.01 -0.00 11 6 -0.01 0.00 0.00 -0.05 -0.00 0.01 -0.05 -0.01 -0.01 12 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 13 6 0.02 -0.00 0.02 -0.02 -0.02 0.04 -0.02 -0.01 0.01 14 6 -0.05 -0.01 -0.02 0.02 0.00 0.00 0.02 0.00 0.00 15 6 0.05 0.02 0.02 -0.02 0.04 -0.01 -0.02 0.02 -0.01 16 6 -0.05 -0.01 -0.02 0.02 0.00 0.01 0.02 0.00 0.01 17 6 0.03 0.00 0.00 0.00 -0.02 -0.05 -0.01 -0.01 -0.02 18 1 -0.17 -0.03 -0.07 0.14 0.01 -0.01 0.13 0.02 0.02 19 1 0.32 0.05 0.12 -0.13 -0.01 -0.05 -0.12 -0.02 -0.04 20 1 -0.32 -0.04 -0.12 0.11 0.07 0.05 0.10 0.04 0.04 21 1 0.30 0.05 0.12 -0.13 -0.02 -0.05 -0.12 -0.01 -0.05 22 1 -0.15 -0.03 -0.05 0.08 -0.00 0.08 0.09 0.01 0.06 23 1 0.17 0.03 0.05 0.41 0.06 0.12 0.48 0.08 0.11 24 1 0.22 0.01 0.04 0.45 -0.04 0.08 0.40 0.07 0.06 25 1 -0.22 -0.01 0.04 -0.45 0.04 0.08 0.40 0.07 -0.06 26 1 -0.17 -0.03 0.05 -0.41 -0.06 0.12 0.48 0.08 -0.11 27 1 0.15 0.03 -0.05 -0.08 0.00 0.08 0.09 0.01 -0.06 28 1 -0.30 -0.05 0.12 0.13 0.02 -0.05 -0.12 -0.01 0.05 29 1 0.32 0.04 -0.12 -0.11 -0.07 0.05 0.10 0.04 -0.04 30 1 -0.32 -0.05 0.12 0.13 0.01 -0.05 -0.12 -0.02 0.04 40 41 42 B A A Frequencies -- 1015.0476 1015.7039 1050.5996 Red. masses -- 5.2968 3.5773 2.5934 Frc consts -- 3.2154 2.1744 1.6866 IR Inten -- 1.4911 0.3196 0.0467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.06 -0.02 -0.01 -0.04 0.04 0.04 0.13 2 6 -0.03 0.23 0.01 -0.02 0.17 0.01 -0.01 0.09 -0.00 3 6 0.02 -0.03 0.05 0.01 -0.02 0.04 -0.05 0.02 -0.11 4 6 -0.07 -0.11 -0.22 -0.05 -0.08 -0.17 0.02 -0.03 0.04 5 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.02 6 6 0.10 -0.12 0.21 0.08 -0.09 0.16 -0.00 -0.04 -0.02 7 1 0.06 -0.06 0.27 0.02 -0.06 0.22 -0.03 -0.20 -0.11 8 6 0.02 0.02 -0.00 0.03 0.01 -0.01 -0.01 -0.01 -0.07 9 6 0.01 0.00 0.01 0.04 0.01 0.00 0.05 -0.10 0.06 10 6 0.01 0.00 -0.01 -0.04 -0.01 0.00 -0.05 0.10 0.06 11 6 0.02 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 -0.07 12 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.05 -0.02 13 6 -0.07 -0.11 0.22 0.05 0.08 -0.17 -0.02 0.03 0.04 14 6 0.02 -0.03 -0.05 -0.01 0.02 0.04 0.05 -0.02 -0.11 15 6 -0.03 0.23 -0.01 0.02 -0.17 0.01 0.01 -0.09 -0.00 16 6 -0.02 -0.02 0.06 0.02 0.01 -0.04 -0.04 -0.04 0.13 17 6 0.10 -0.12 -0.21 -0.08 0.09 0.16 0.00 0.04 -0.02 18 1 0.06 -0.06 -0.27 -0.02 0.06 0.22 0.03 0.20 -0.11 19 1 0.00 0.04 0.08 -0.03 -0.04 -0.07 -0.10 0.12 0.21 20 1 -0.05 0.23 -0.02 0.07 -0.17 0.02 0.03 -0.10 -0.03 21 1 0.04 0.02 -0.06 -0.06 -0.02 0.03 0.05 0.17 -0.24 22 1 -0.11 -0.02 0.27 0.12 0.01 -0.20 -0.05 0.21 0.14 23 1 -0.19 -0.05 -0.03 0.30 0.07 0.06 0.10 0.00 -0.04 24 1 -0.16 -0.04 -0.03 0.36 0.06 0.06 0.11 0.34 -0.01 25 1 -0.16 -0.04 0.03 -0.36 -0.06 0.06 -0.11 -0.34 -0.01 26 1 -0.19 -0.05 0.03 -0.30 -0.07 0.06 -0.10 -0.00 -0.04 27 1 -0.11 -0.02 -0.27 -0.12 -0.01 -0.20 0.05 -0.21 0.14 28 1 0.04 0.02 0.06 0.06 0.02 0.03 -0.05 -0.17 -0.24 29 1 -0.05 0.23 0.02 -0.07 0.17 0.02 -0.03 0.10 -0.03 30 1 0.00 0.04 -0.08 0.03 0.04 -0.07 0.10 -0.12 0.21 43 44 45 B A B Frequencies -- 1059.0055 1074.8917 1113.9961 Red. masses -- 2.2030 2.3416 1.6231 Frc consts -- 1.4556 1.5940 1.1868 IR Inten -- 4.1974 0.1455 0.6289 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.12 0.02 -0.03 0.04 0.01 0.05 0.05 2 6 -0.01 0.12 0.01 -0.00 0.09 0.02 -0.02 -0.00 -0.06 3 6 -0.05 0.01 -0.12 -0.02 -0.01 -0.07 0.02 -0.03 0.03 4 6 0.02 -0.04 0.03 0.00 -0.04 -0.00 0.00 0.07 0.04 5 6 -0.00 -0.01 -0.00 0.01 0.05 0.02 -0.01 -0.03 -0.05 6 6 -0.00 -0.04 -0.03 -0.01 -0.02 -0.03 0.02 -0.07 0.03 7 1 -0.02 -0.25 -0.15 -0.01 -0.14 -0.12 0.01 -0.28 -0.09 8 6 -0.00 0.02 -0.01 0.00 0.04 0.08 0.00 -0.01 -0.01 9 6 0.00 0.00 0.01 -0.06 0.14 -0.07 0.00 0.01 0.01 10 6 0.00 0.00 -0.01 0.06 -0.14 -0.07 0.00 0.01 -0.01 11 6 -0.00 0.02 0.01 -0.00 -0.04 0.08 0.00 -0.01 0.01 12 6 -0.00 -0.01 0.00 -0.01 -0.05 0.02 -0.01 -0.03 0.05 13 6 0.02 -0.04 -0.03 -0.00 0.04 -0.00 0.00 0.07 -0.04 14 6 -0.05 0.01 0.12 0.02 0.01 -0.07 0.02 -0.03 -0.03 15 6 -0.01 0.12 -0.01 0.00 -0.09 0.02 -0.02 -0.00 0.06 16 6 0.04 0.01 -0.12 -0.02 0.03 0.04 0.01 0.05 -0.05 17 6 -0.00 -0.04 0.03 0.01 0.02 -0.03 0.02 -0.07 -0.03 18 1 -0.02 -0.25 0.15 0.01 0.14 -0.12 0.01 -0.28 0.09 19 1 0.12 -0.22 -0.24 -0.09 0.26 0.16 -0.04 0.22 0.03 20 1 -0.01 0.13 -0.01 -0.03 -0.09 0.10 -0.15 -0.00 0.39 21 1 -0.07 -0.23 0.27 0.05 0.16 -0.16 0.01 -0.16 0.04 22 1 0.10 -0.25 -0.12 -0.10 0.19 0.05 -0.09 0.32 0.07 23 1 -0.02 0.04 -0.01 -0.09 -0.03 0.05 0.00 0.05 -0.02 24 1 -0.01 -0.01 -0.01 -0.06 -0.41 0.02 0.01 0.09 -0.04 25 1 -0.01 -0.01 0.01 0.06 0.41 0.02 0.01 0.09 0.04 26 1 -0.02 0.04 0.01 0.09 0.03 0.05 0.00 0.05 0.02 27 1 0.10 -0.25 0.12 0.10 -0.19 0.05 -0.09 0.32 -0.07 28 1 -0.07 -0.23 -0.27 -0.05 -0.16 -0.16 0.01 -0.16 -0.04 29 1 -0.01 0.13 0.01 0.03 0.09 0.10 -0.15 -0.00 -0.39 30 1 0.12 -0.22 0.24 0.09 -0.26 0.16 -0.04 0.22 -0.03 46 47 48 A B A Frequencies -- 1115.7866 1192.9813 1193.0396 Red. masses -- 1.5641 1.0983 1.0975 Frc consts -- 1.1473 0.9209 0.9203 IR Inten -- 5.3282 0.2003 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.05 0.01 -0.03 0.01 -0.01 0.03 -0.01 2 6 0.02 -0.00 0.06 -0.02 0.00 -0.04 0.02 -0.00 0.04 3 6 -0.02 0.03 -0.03 0.00 0.02 0.02 -0.00 -0.02 -0.02 4 6 -0.00 -0.07 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.01 0.01 0.04 0.00 0.01 0.01 -0.00 -0.01 -0.01 6 6 -0.02 0.07 -0.03 0.00 0.01 0.00 -0.00 -0.01 -0.00 7 1 -0.01 0.30 0.11 0.01 0.10 0.06 -0.01 -0.11 -0.07 8 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.01 -0.01 0.04 0.00 0.01 -0.01 0.00 0.01 -0.01 13 6 0.00 0.07 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.02 -0.03 -0.03 0.00 0.02 -0.02 0.00 0.02 -0.02 15 6 -0.02 0.00 0.06 -0.02 0.00 0.04 -0.02 0.00 0.04 16 6 0.01 0.04 -0.05 0.01 -0.03 -0.01 0.01 -0.03 -0.01 17 6 0.02 -0.07 -0.03 0.00 0.01 -0.00 0.00 0.01 -0.00 18 1 0.01 -0.30 0.11 0.01 0.10 -0.06 0.01 0.11 -0.07 19 1 -0.03 0.18 0.01 0.11 -0.33 -0.15 0.11 -0.33 -0.15 20 1 -0.14 0.01 0.38 -0.16 0.00 0.44 -0.16 0.00 0.44 21 1 0.01 -0.18 0.06 0.02 0.28 -0.17 0.02 0.28 -0.17 22 1 -0.07 0.30 0.07 0.04 -0.10 -0.05 0.04 -0.10 -0.05 23 1 0.02 0.08 -0.04 0.00 -0.02 0.00 0.00 -0.02 0.00 24 1 0.02 0.17 -0.05 -0.00 -0.02 0.01 -0.00 -0.01 0.01 25 1 -0.02 -0.17 -0.05 -0.00 -0.02 -0.01 0.00 0.01 0.01 26 1 -0.02 -0.08 -0.04 0.00 -0.02 -0.00 -0.00 0.02 0.00 27 1 0.07 -0.30 0.07 0.04 -0.10 0.05 -0.04 0.10 -0.05 28 1 -0.01 0.18 0.06 0.02 0.28 0.17 -0.02 -0.28 -0.17 29 1 0.14 -0.01 0.38 -0.16 0.00 -0.44 0.16 -0.00 0.44 30 1 0.03 -0.18 0.01 0.11 -0.33 0.15 -0.11 0.33 -0.15 49 50 51 A B B Frequencies -- 1216.4089 1216.6361 1239.3656 Red. masses -- 1.1495 1.1561 2.1281 Frc consts -- 1.0021 1.0082 1.9259 IR Inten -- 0.1073 0.0874 0.5906 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 -0.02 0.02 -0.01 -0.04 -0.03 2 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.02 -0.02 -0.01 -0.02 -0.02 0.02 -0.06 0.02 4 6 -0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.02 0.06 -0.03 5 6 0.00 -0.03 -0.01 0.00 -0.04 -0.01 -0.00 0.17 0.06 6 6 0.00 0.04 0.02 0.00 0.03 0.02 -0.01 0.02 -0.01 7 1 0.02 0.34 0.21 0.03 0.35 0.21 -0.02 -0.20 -0.15 8 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.02 -0.04 0.06 9 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 10 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 11 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.02 -0.04 -0.06 12 6 -0.00 0.03 -0.01 0.00 -0.04 0.01 -0.00 0.17 -0.06 13 6 0.01 -0.03 -0.01 -0.01 0.03 0.01 -0.02 0.06 0.03 14 6 0.00 0.02 -0.02 -0.01 -0.02 0.02 0.02 -0.06 -0.02 15 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 16 6 -0.01 0.03 0.02 0.01 -0.02 -0.02 -0.01 -0.04 0.03 17 6 -0.00 -0.04 0.02 0.00 0.03 -0.02 -0.01 0.02 0.01 18 1 -0.02 -0.34 0.21 0.03 0.35 -0.21 -0.02 -0.20 0.15 19 1 -0.09 0.26 0.13 0.09 -0.25 -0.13 0.06 -0.25 -0.06 20 1 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.02 0.00 0.04 21 1 0.02 0.28 -0.18 -0.02 -0.26 0.17 0.00 -0.29 0.11 22 1 0.11 -0.31 -0.14 -0.11 0.31 0.14 -0.05 0.12 0.05 23 1 0.01 -0.08 0.03 -0.02 0.09 -0.02 0.06 -0.38 0.09 24 1 0.01 -0.04 0.02 -0.00 0.05 -0.03 0.02 -0.18 0.11 25 1 -0.01 0.04 0.02 -0.00 0.05 0.03 0.02 -0.18 -0.11 26 1 -0.01 0.08 0.03 -0.02 0.09 0.02 0.06 -0.38 -0.09 27 1 -0.11 0.31 -0.14 -0.11 0.31 -0.14 -0.05 0.12 -0.05 28 1 -0.02 -0.28 -0.18 -0.02 -0.26 -0.17 0.00 -0.29 -0.11 29 1 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.02 0.00 -0.04 30 1 0.09 -0.26 0.13 0.09 -0.25 0.13 0.06 -0.25 0.06 52 53 54 A A B Frequencies -- 1256.2015 1306.3659 1333.3146 Red. masses -- 1.6463 2.9583 1.8782 Frc consts -- 1.5306 2.9745 1.9672 IR Inten -- 2.4324 1.2457 0.2544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 -0.07 -0.01 0.01 -0.05 0.02 2 6 0.00 -0.00 0.01 -0.01 0.01 -0.03 -0.01 0.00 -0.03 3 6 0.01 -0.05 0.01 0.02 0.00 0.06 0.01 0.03 0.04 4 6 -0.02 0.05 -0.03 0.01 0.00 0.02 0.01 -0.01 0.02 5 6 0.01 0.12 0.06 -0.06 0.16 -0.10 -0.04 0.03 -0.09 6 6 -0.01 0.01 -0.02 0.01 0.06 0.05 0.01 0.02 0.03 7 1 -0.02 -0.17 -0.13 0.01 0.02 0.03 0.01 0.09 0.07 8 6 0.01 -0.04 0.03 0.02 -0.13 0.00 0.03 -0.05 0.09 9 6 0.01 -0.02 0.01 0.00 -0.12 -0.04 -0.02 0.02 -0.09 10 6 -0.01 0.02 0.01 -0.00 0.12 -0.04 -0.02 0.02 0.09 11 6 -0.01 0.04 0.03 -0.02 0.13 0.00 0.03 -0.05 -0.09 12 6 -0.01 -0.12 0.06 0.06 -0.16 -0.10 -0.04 0.03 0.09 13 6 0.02 -0.05 -0.03 -0.01 -0.00 0.02 0.01 -0.01 -0.02 14 6 -0.01 0.05 0.01 -0.02 -0.00 0.06 0.01 0.03 -0.04 15 6 -0.00 0.00 0.01 0.01 -0.01 -0.03 -0.01 0.00 0.03 16 6 0.01 0.02 -0.03 -0.01 0.07 -0.01 0.01 -0.05 -0.02 17 6 0.01 -0.01 -0.02 -0.01 -0.06 0.05 0.01 0.02 -0.03 18 1 0.02 0.17 -0.13 -0.01 -0.02 0.03 0.01 0.09 -0.07 19 1 -0.05 0.19 0.05 0.00 0.04 -0.03 -0.03 0.10 0.05 20 1 0.02 0.00 -0.04 -0.02 -0.00 0.05 -0.01 0.00 0.02 21 1 -0.00 0.19 -0.07 -0.00 0.26 -0.09 -0.01 -0.17 0.08 22 1 0.05 -0.12 -0.05 -0.12 0.31 0.17 0.06 -0.17 -0.09 23 1 -0.03 0.45 -0.16 0.01 -0.30 0.21 0.01 0.36 -0.28 24 1 -0.03 0.28 -0.11 0.02 -0.19 0.11 0.00 -0.30 0.24 25 1 0.03 -0.28 -0.11 -0.02 0.19 0.11 0.00 -0.30 -0.24 26 1 0.03 -0.45 -0.16 -0.01 0.30 0.21 0.01 0.36 0.28 27 1 -0.05 0.12 -0.05 0.12 -0.31 0.17 0.06 -0.17 0.09 28 1 0.00 -0.19 -0.07 0.00 -0.26 -0.09 -0.01 -0.17 -0.08 29 1 -0.02 -0.00 -0.04 0.02 0.00 0.05 -0.01 0.00 -0.02 30 1 0.05 -0.19 0.05 -0.00 -0.04 -0.03 -0.03 0.10 -0.05 55 56 57 B A B Frequencies -- 1339.2078 1369.6761 1372.6772 Red. masses -- 1.8593 2.0263 1.8445 Frc consts -- 1.9647 2.2397 2.0477 IR Inten -- 0.6411 0.0026 0.3142 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 -0.02 0.05 -0.02 0.01 -0.04 0.02 2 6 -0.01 0.00 -0.04 0.04 -0.00 0.10 -0.04 0.00 -0.10 3 6 0.01 0.03 0.04 -0.00 -0.05 -0.02 -0.00 0.04 0.01 4 6 0.01 -0.03 0.02 -0.03 0.10 -0.04 0.03 -0.10 0.03 5 6 -0.05 0.08 -0.09 0.01 0.00 0.03 0.00 -0.02 -0.01 6 6 0.01 0.05 0.04 -0.00 -0.09 -0.05 0.00 0.09 0.04 7 1 0.00 0.04 0.03 0.02 0.23 0.15 -0.03 -0.32 -0.21 8 6 -0.00 -0.07 -0.06 0.01 -0.01 0.05 -0.00 0.02 0.01 9 6 0.01 -0.01 0.01 -0.01 -0.01 -0.05 -0.00 -0.00 -0.00 10 6 0.01 -0.01 -0.01 0.01 0.01 -0.05 -0.00 -0.00 0.00 11 6 -0.00 -0.07 0.06 -0.01 0.01 0.05 -0.00 0.02 -0.01 12 6 -0.05 0.08 0.09 -0.01 -0.00 0.03 0.00 -0.02 0.01 13 6 0.01 -0.03 -0.02 0.03 -0.10 -0.04 0.03 -0.10 -0.03 14 6 0.01 0.03 -0.04 0.00 0.05 -0.02 -0.00 0.04 -0.01 15 6 -0.01 0.00 0.04 -0.04 0.00 0.10 -0.04 0.00 0.10 16 6 0.01 -0.05 -0.01 0.02 -0.05 -0.02 0.01 -0.04 -0.02 17 6 0.01 0.05 -0.04 0.00 0.09 -0.05 0.00 0.09 -0.04 18 1 0.00 0.04 -0.03 -0.02 -0.23 0.15 -0.03 -0.32 0.21 19 1 -0.01 0.01 0.02 0.03 -0.10 -0.05 0.05 -0.14 -0.07 20 1 0.02 0.00 -0.05 0.09 -0.00 -0.23 0.10 -0.00 -0.26 21 1 -0.00 -0.14 0.06 0.00 0.10 -0.05 0.01 0.17 -0.09 22 1 0.07 -0.19 -0.10 -0.09 0.25 0.13 -0.13 0.35 0.18 23 1 0.01 -0.15 0.11 0.01 -0.28 0.19 0.00 0.00 -0.00 24 1 -0.04 0.52 -0.27 0.00 0.24 -0.17 0.01 -0.09 0.04 25 1 -0.04 0.52 0.27 -0.00 -0.24 -0.17 0.01 -0.09 -0.04 26 1 0.01 -0.15 -0.11 -0.01 0.28 0.19 0.00 0.00 0.00 27 1 0.07 -0.19 0.10 0.09 -0.25 0.13 -0.13 0.35 -0.18 28 1 -0.00 -0.14 -0.06 -0.00 -0.10 -0.05 0.01 0.17 0.09 29 1 0.02 0.00 0.05 -0.09 0.00 -0.23 0.10 -0.00 0.26 30 1 -0.01 0.01 -0.02 -0.03 0.10 -0.05 0.05 -0.14 0.07 58 59 60 A A B Frequencies -- 1373.5546 1378.9657 1386.8741 Red. masses -- 2.0369 1.3159 1.5260 Frc consts -- 2.2642 1.4743 1.7293 IR Inten -- 2.1231 0.9030 8.2031 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.04 0.01 -0.02 0.02 -0.02 0.04 -0.03 2 6 -0.02 0.00 -0.05 0.01 -0.00 0.02 0.01 0.00 0.02 3 6 0.00 0.07 0.04 0.00 0.02 0.02 -0.00 -0.05 -0.02 4 6 0.01 -0.04 0.02 -0.00 0.02 -0.00 -0.01 0.02 -0.01 5 6 -0.02 -0.02 -0.08 -0.02 -0.00 -0.06 0.01 0.04 0.06 6 6 0.00 0.04 0.02 -0.00 -0.02 -0.01 0.00 -0.01 -0.00 7 1 0.00 0.04 0.02 0.02 0.26 0.16 -0.01 -0.15 -0.09 8 6 0.02 0.03 0.10 -0.01 0.01 -0.03 0.01 -0.07 -0.02 9 6 -0.02 0.08 -0.05 0.00 0.05 0.06 -0.00 -0.02 -0.08 10 6 0.02 -0.08 -0.05 -0.00 -0.05 0.06 -0.00 -0.02 0.08 11 6 -0.02 -0.03 0.10 0.01 -0.01 -0.03 0.01 -0.07 0.02 12 6 0.02 0.02 -0.08 0.02 0.00 -0.06 0.01 0.04 -0.06 13 6 -0.01 0.04 0.02 0.00 -0.02 -0.00 -0.01 0.02 0.01 14 6 -0.00 -0.07 0.04 -0.00 -0.02 0.02 -0.00 -0.05 0.02 15 6 0.02 -0.00 -0.05 -0.01 0.00 0.02 0.01 0.00 -0.02 16 6 -0.02 0.06 0.04 -0.01 0.02 0.02 -0.02 0.04 0.03 17 6 -0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 -0.01 0.00 18 1 -0.00 -0.04 0.02 -0.02 -0.26 0.16 -0.01 -0.15 0.09 19 1 0.04 -0.14 -0.06 0.05 -0.17 -0.07 0.05 -0.17 -0.06 20 1 -0.00 -0.00 -0.00 0.05 0.00 -0.14 0.03 0.00 -0.07 21 1 0.01 0.11 -0.07 0.01 0.17 -0.10 0.01 0.12 -0.08 22 1 0.01 -0.00 -0.00 -0.08 0.22 0.11 -0.02 0.06 0.03 23 1 -0.02 0.03 0.07 -0.02 0.38 -0.22 -0.02 0.46 -0.24 24 1 -0.02 0.53 -0.34 -0.01 -0.14 0.10 -0.04 0.33 -0.09 25 1 0.02 -0.53 -0.34 0.01 0.14 0.10 -0.04 0.33 0.09 26 1 0.02 -0.03 0.07 0.02 -0.38 -0.22 -0.02 0.46 0.24 27 1 -0.01 0.00 -0.00 0.08 -0.22 0.11 -0.02 0.06 -0.03 28 1 -0.01 -0.11 -0.07 -0.01 -0.17 -0.10 0.01 0.12 0.08 29 1 0.00 0.00 -0.00 -0.05 -0.00 -0.14 0.03 0.00 0.07 30 1 -0.04 0.14 -0.06 -0.05 0.17 -0.07 0.05 -0.17 0.06 61 62 63 B A B Frequencies -- 1496.4466 1497.9949 1545.0313 Red. masses -- 2.2265 2.2988 2.1872 Frc consts -- 2.9377 3.0393 3.0762 IR Inten -- 3.6066 6.4269 33.8831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 0.01 -0.02 0.11 -0.00 0.03 -0.06 0.07 2 6 0.03 0.01 0.07 -0.03 -0.01 -0.07 -0.01 0.07 -0.01 3 6 -0.01 0.10 0.00 0.01 -0.10 -0.00 -0.01 -0.08 -0.07 4 6 -0.00 -0.07 -0.03 0.00 0.07 0.04 0.03 -0.04 0.06 5 6 0.04 0.00 0.10 -0.04 0.00 -0.11 -0.02 0.10 -0.01 6 6 -0.02 0.06 -0.04 0.02 -0.07 0.04 -0.01 -0.06 -0.06 7 1 -0.04 -0.04 -0.12 0.04 0.07 0.13 0.01 0.31 0.15 8 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 9 6 0.00 -0.03 -0.03 -0.00 0.05 0.02 -0.00 -0.01 -0.02 10 6 0.00 -0.03 0.03 0.00 -0.05 0.02 -0.00 -0.01 0.02 11 6 -0.01 0.01 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.02 12 6 0.04 0.00 -0.10 0.04 -0.00 -0.11 -0.02 0.10 0.01 13 6 -0.00 -0.07 0.03 -0.00 -0.07 0.04 0.03 -0.04 -0.06 14 6 -0.01 0.10 -0.00 -0.01 0.10 -0.00 -0.01 -0.08 0.07 15 6 0.03 0.01 -0.07 0.03 0.01 -0.07 -0.01 0.07 0.01 16 6 0.02 -0.11 -0.01 0.02 -0.11 -0.00 0.03 -0.06 -0.07 17 6 -0.02 0.06 0.04 -0.02 0.07 0.04 -0.01 -0.06 0.06 18 1 -0.04 -0.04 0.12 -0.04 -0.07 0.13 0.01 0.31 -0.15 19 1 -0.11 0.26 0.19 -0.11 0.25 0.19 -0.08 0.28 0.09 20 1 -0.15 0.01 0.40 -0.15 0.01 0.40 0.00 0.08 -0.05 21 1 -0.04 -0.18 0.18 -0.04 -0.19 0.18 0.01 0.31 -0.16 22 1 -0.07 0.11 0.13 -0.06 0.10 0.13 -0.08 0.29 0.08 23 1 -0.01 0.12 -0.04 -0.01 0.10 -0.03 0.01 -0.06 0.01 24 1 -0.02 0.13 -0.04 -0.02 0.10 -0.06 -0.00 0.03 0.00 25 1 -0.02 0.13 0.04 0.02 -0.10 -0.06 -0.00 0.03 -0.00 26 1 -0.01 0.12 0.04 0.01 -0.10 -0.03 0.01 -0.06 -0.01 27 1 -0.07 0.11 -0.13 0.06 -0.10 0.13 -0.08 0.29 -0.08 28 1 -0.04 -0.18 -0.18 0.04 0.19 0.18 0.01 0.31 0.16 29 1 -0.15 0.01 -0.40 0.15 -0.01 0.40 0.00 0.08 0.05 30 1 -0.11 0.26 -0.19 0.11 -0.25 0.19 -0.08 0.28 -0.09 64 65 66 A A B Frequencies -- 1546.2495 1628.9656 1631.3360 Red. masses -- 2.2055 4.9422 4.9750 Frc consts -- 3.1068 7.7268 7.8006 IR Inten -- 0.2577 4.0483 0.3454 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.07 -0.06 0.06 -0.12 -0.05 0.03 -0.13 2 6 -0.01 0.07 -0.00 0.08 -0.02 0.21 0.09 0.00 0.23 3 6 -0.02 -0.08 -0.07 -0.04 0.00 -0.11 -0.04 -0.04 -0.13 4 6 0.03 -0.05 0.06 0.05 -0.10 0.10 0.05 -0.07 0.11 5 6 -0.02 0.11 -0.00 -0.06 0.04 -0.13 -0.06 0.01 -0.17 6 6 -0.02 -0.06 -0.06 0.03 0.04 0.10 0.03 0.08 0.12 7 1 0.01 0.30 0.14 0.01 -0.17 -0.03 0.01 -0.22 -0.06 8 6 0.01 -0.03 0.01 0.00 -0.10 -0.05 0.01 -0.03 -0.01 9 6 0.00 -0.02 -0.01 -0.00 0.13 0.06 -0.00 0.04 0.04 10 6 -0.00 0.02 -0.01 0.00 -0.13 0.06 -0.00 0.04 -0.04 11 6 -0.01 0.03 0.01 -0.00 0.10 -0.05 0.01 -0.03 0.01 12 6 0.02 -0.11 -0.00 0.06 -0.04 -0.13 -0.06 0.01 0.17 13 6 -0.03 0.05 0.06 -0.05 0.10 0.10 0.05 -0.07 -0.11 14 6 0.02 0.08 -0.07 0.04 -0.00 -0.11 -0.04 -0.04 0.13 15 6 0.01 -0.07 -0.00 -0.08 0.02 0.21 0.09 0.00 -0.23 16 6 -0.03 0.07 0.07 0.06 -0.06 -0.12 -0.05 0.03 0.13 17 6 0.02 0.06 -0.06 -0.03 -0.04 0.10 0.03 0.08 -0.12 18 1 -0.01 -0.30 0.14 -0.01 0.17 -0.03 0.01 -0.22 0.06 19 1 0.08 -0.29 -0.10 -0.02 0.17 -0.03 0.00 -0.15 0.06 20 1 0.00 -0.09 0.03 0.12 0.02 -0.33 -0.13 0.01 0.35 21 1 -0.01 -0.31 0.15 0.04 -0.10 -0.07 -0.03 0.16 0.03 22 1 0.09 -0.30 -0.09 0.07 -0.25 -0.07 -0.05 0.23 0.03 23 1 -0.01 0.04 0.00 -0.02 -0.11 0.02 0.00 -0.05 0.02 24 1 -0.01 0.02 -0.01 -0.05 0.17 -0.07 0.02 -0.13 0.04 25 1 0.01 -0.02 -0.01 0.05 -0.17 -0.07 0.02 -0.13 -0.04 26 1 0.01 -0.04 0.00 0.02 0.11 0.02 0.00 -0.05 -0.02 27 1 -0.09 0.30 -0.09 -0.07 0.25 -0.07 -0.05 0.23 -0.03 28 1 0.01 0.31 0.15 -0.04 0.10 -0.07 -0.03 0.16 -0.03 29 1 -0.00 0.09 0.03 -0.12 -0.02 -0.33 -0.13 0.01 -0.35 30 1 -0.08 0.29 -0.10 0.02 -0.17 -0.03 0.00 -0.15 -0.06 67 68 69 A B A Frequencies -- 1647.0416 1659.9062 1672.6939 Red. masses -- 4.9126 5.4432 5.4425 Frc consts -- 7.8518 8.8363 8.9719 IR Inten -- 0.0032 19.4188 1.0548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.03 0.04 -0.19 0.04 0.04 -0.16 0.05 2 6 -0.02 -0.06 -0.09 -0.02 0.10 -0.00 -0.02 0.07 -0.03 3 6 0.01 0.15 0.09 0.01 -0.19 -0.06 0.01 -0.13 -0.02 4 6 0.01 -0.11 -0.03 -0.05 0.21 -0.04 -0.04 0.15 -0.06 5 6 0.02 0.11 0.11 0.02 -0.14 -0.01 0.03 -0.07 0.06 6 6 -0.01 -0.15 -0.09 -0.01 0.20 0.06 -0.01 0.14 0.02 7 1 0.01 0.20 0.12 -0.04 -0.20 -0.19 -0.03 -0.12 -0.14 8 6 -0.01 -0.14 -0.11 -0.00 0.03 0.00 -0.01 -0.15 -0.14 9 6 -0.00 0.14 0.08 0.00 -0.00 -0.00 -0.00 0.19 0.11 10 6 0.00 -0.14 0.08 0.00 -0.00 0.00 0.00 -0.19 0.11 11 6 0.01 0.14 -0.11 -0.00 0.03 -0.00 0.01 0.15 -0.14 12 6 -0.02 -0.11 0.11 0.02 -0.14 0.01 -0.03 0.07 0.06 13 6 -0.01 0.11 -0.03 -0.05 0.21 0.04 0.04 -0.15 -0.06 14 6 -0.01 -0.15 0.09 0.01 -0.19 0.06 -0.01 0.13 -0.02 15 6 0.02 0.06 -0.09 -0.02 0.10 0.00 0.02 -0.07 -0.03 16 6 0.01 -0.10 0.03 0.04 -0.19 -0.04 -0.04 0.16 0.05 17 6 0.01 0.15 -0.09 -0.01 0.20 -0.06 0.01 -0.14 0.02 18 1 -0.01 -0.20 0.12 -0.04 -0.20 0.19 0.03 0.12 -0.14 19 1 -0.05 0.05 0.11 -0.08 0.18 0.15 0.06 -0.16 -0.10 20 1 -0.05 0.07 0.10 -0.01 0.11 -0.02 -0.00 -0.08 0.04 21 1 0.02 0.20 -0.12 0.04 0.18 -0.17 -0.03 -0.08 0.11 22 1 0.07 -0.08 -0.13 0.10 -0.22 -0.17 -0.06 0.16 0.09 23 1 -0.02 -0.33 0.09 -0.01 -0.01 0.01 -0.01 -0.34 0.07 24 1 -0.06 0.15 -0.05 -0.01 0.02 -0.01 -0.05 0.17 -0.05 25 1 0.06 -0.15 -0.05 -0.01 0.02 0.01 0.05 -0.17 -0.05 26 1 0.02 0.33 0.09 -0.01 -0.01 -0.01 0.01 0.34 0.07 27 1 -0.07 0.08 -0.13 0.10 -0.22 0.17 0.06 -0.16 0.09 28 1 -0.02 -0.20 -0.12 0.04 0.18 0.17 0.03 0.08 0.11 29 1 0.05 -0.07 0.10 -0.01 0.11 0.02 0.00 0.08 0.04 30 1 0.05 -0.05 0.11 -0.08 0.18 -0.15 -0.06 0.16 -0.10 70 71 72 B B B Frequencies -- 1709.3146 3147.7027 3157.3418 Red. masses -- 4.4530 1.0889 1.0845 Frc consts -- 7.6655 6.3565 6.3700 IR Inten -- 2.9747 3.1287 59.6098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.01 -0.05 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.01 -0.01 0.02 0.01 -0.02 0.03 0.02 -0.03 0.05 8 6 0.01 0.21 0.18 0.01 -0.02 0.04 0.01 -0.02 0.03 9 6 -0.00 -0.17 -0.20 -0.01 0.01 -0.04 0.01 -0.02 0.04 10 6 -0.00 -0.17 0.20 -0.01 0.01 0.04 0.01 -0.02 -0.04 11 6 0.01 0.21 -0.18 0.01 -0.02 -0.04 0.01 -0.02 -0.03 12 6 -0.01 -0.05 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.01 0.03 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 0.01 -0.01 -0.02 0.01 -0.02 -0.03 0.02 -0.03 -0.05 19 1 0.01 -0.04 -0.02 -0.00 -0.00 0.01 -0.00 -0.01 0.01 20 1 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.02 22 1 0.02 -0.02 -0.03 -0.02 -0.03 0.05 0.02 0.03 -0.05 23 1 0.03 -0.33 0.05 -0.14 0.21 0.45 -0.13 0.19 0.41 24 1 -0.08 0.46 -0.08 0.09 -0.19 -0.42 -0.10 0.21 0.46 25 1 -0.08 0.46 0.08 0.09 -0.19 0.42 -0.10 0.21 -0.46 26 1 0.03 -0.33 -0.05 -0.14 0.21 -0.45 -0.13 0.19 -0.41 27 1 0.02 -0.02 0.03 -0.02 -0.03 -0.05 0.02 0.03 0.05 28 1 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 29 1 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 1 0.01 -0.04 0.02 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 73 74 75 A A B Frequencies -- 3158.5334 3169.3690 3176.2634 Red. masses -- 1.0883 1.0884 1.0858 Frc consts -- 6.3970 6.4416 6.4540 IR Inten -- 3.5549 22.4821 19.9751 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 0.01 0.01 0.03 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -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 0.01 0.01 0.00 0.00 0.01 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.04 7 1 -0.03 0.05 -0.07 -0.03 0.04 -0.05 0.20 -0.26 0.42 8 6 -0.02 0.02 -0.05 -0.00 0.01 -0.01 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.02 -0.01 0.02 -0.05 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.02 0.01 -0.02 -0.05 -0.00 0.00 0.00 11 6 0.02 -0.02 -0.05 0.00 -0.01 -0.01 -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 -0.01 0.01 0.00 0.00 -0.01 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 0.00 -0.02 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.03 17 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.02 0.02 0.04 18 1 0.03 -0.05 -0.07 0.03 -0.04 -0.05 0.20 -0.26 -0.42 19 1 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.09 -0.18 0.31 20 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.03 0.20 -0.01 21 1 0.00 -0.00 -0.01 -0.02 0.02 0.04 0.06 -0.09 -0.14 22 1 -0.01 -0.02 0.03 0.03 0.06 -0.11 -0.02 -0.03 0.06 23 1 -0.18 0.27 0.59 -0.05 0.07 0.15 0.02 -0.03 -0.05 24 1 0.03 -0.07 -0.16 -0.13 0.27 0.59 0.00 -0.00 -0.01 25 1 -0.03 0.07 -0.16 0.13 -0.27 0.59 0.00 -0.00 0.01 26 1 0.18 -0.27 0.59 0.05 -0.07 0.15 0.02 -0.03 0.05 27 1 0.01 0.02 0.03 -0.03 -0.06 -0.11 -0.02 -0.03 -0.06 28 1 -0.00 0.00 -0.01 0.02 -0.02 0.04 0.06 -0.09 0.14 29 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.03 0.20 0.01 30 1 0.01 0.01 0.02 0.01 0.01 0.02 -0.09 -0.18 -0.31 76 77 78 A B A Frequencies -- 3176.4042 3183.2410 3183.4483 Red. masses -- 1.0857 1.0866 1.0867 Frc consts -- 6.4541 6.4873 6.4885 IR Inten -- 3.2339 0.2364 0.5966 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.02 -0.00 -0.00 0.02 0.00 0.00 -0.02 -0.00 3 6 -0.01 0.01 -0.01 0.02 -0.02 0.03 -0.02 0.02 -0.03 4 6 0.00 0.00 0.01 -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 -0.02 0.02 -0.04 -0.01 0.01 -0.02 0.01 -0.01 0.02 7 1 0.19 -0.26 0.41 0.11 -0.15 0.24 -0.11 0.15 -0.24 8 6 -0.00 0.00 -0.01 -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 0.01 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 11 6 0.00 -0.00 -0.01 -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 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 14 6 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.02 -0.02 -0.03 15 6 -0.00 0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.00 16 6 -0.01 -0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.02 -0.02 -0.04 -0.01 0.01 0.02 -0.01 0.01 0.02 18 1 -0.19 0.26 0.41 0.11 -0.15 -0.24 0.11 -0.15 -0.24 19 1 0.09 0.18 -0.31 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 0.03 -0.21 0.01 0.04 -0.29 0.02 0.04 -0.29 0.02 21 1 -0.07 0.09 0.14 -0.19 0.25 0.39 -0.19 0.25 0.39 22 1 0.02 0.03 -0.06 0.07 0.12 -0.21 0.06 0.12 -0.20 23 1 -0.03 0.04 0.08 0.01 -0.01 -0.03 0.01 -0.02 -0.04 24 1 -0.00 0.01 0.01 0.01 -0.02 -0.05 0.02 -0.04 -0.09 25 1 0.00 -0.01 0.01 0.01 -0.02 0.05 -0.02 0.04 -0.09 26 1 0.03 -0.04 0.08 0.01 -0.01 0.03 -0.01 0.02 -0.04 27 1 -0.02 -0.03 -0.06 0.07 0.12 0.21 -0.06 -0.12 -0.20 28 1 0.07 -0.09 0.14 -0.19 0.25 -0.39 0.19 -0.25 0.39 29 1 -0.03 0.21 0.01 0.04 -0.29 -0.02 -0.04 0.29 0.02 30 1 -0.09 -0.18 -0.31 -0.00 0.00 -0.00 0.00 0.00 0.00 79 80 81 B A B Frequencies -- 3193.1728 3193.3083 3202.3213 Red. masses -- 1.0908 1.0909 1.0930 Frc consts -- 6.5530 6.5540 6.6040 IR Inten -- 10.7327 18.3435 16.2438 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 -0.01 -0.02 -0.03 0.01 0.01 0.03 2 6 0.00 -0.03 -0.00 -0.00 0.03 0.00 -0.00 0.02 -0.00 3 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.01 4 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.01 0.02 0.04 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 -0.01 0.01 7 1 -0.11 0.15 -0.23 0.11 -0.15 0.23 -0.05 0.07 -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 -0.01 0.02 0.01 0.02 -0.04 14 6 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.01 15 6 0.00 -0.03 0.00 0.00 -0.03 0.00 -0.00 0.02 0.00 16 6 0.01 0.02 -0.03 0.01 0.02 -0.03 0.01 0.01 -0.03 17 6 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.01 18 1 -0.11 0.15 0.23 -0.11 0.15 0.23 -0.05 0.07 0.10 19 1 -0.10 -0.20 0.34 -0.10 -0.20 0.34 -0.08 -0.16 0.28 20 1 -0.04 0.33 -0.02 -0.04 0.33 -0.02 0.03 -0.25 0.01 21 1 -0.09 0.12 0.19 -0.09 0.12 0.19 -0.07 0.10 0.15 22 1 0.07 0.13 -0.23 0.07 0.12 -0.22 -0.13 -0.24 0.42 23 1 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.00 0.00 0.00 24 1 0.01 -0.01 -0.03 0.01 -0.02 -0.05 -0.01 0.02 0.05 25 1 0.01 -0.01 0.03 -0.01 0.02 -0.05 -0.01 0.02 -0.05 26 1 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.00 0.00 -0.00 27 1 0.07 0.13 0.23 -0.07 -0.12 -0.22 -0.13 -0.24 -0.42 28 1 -0.09 0.12 -0.19 0.09 -0.12 0.19 -0.07 0.10 -0.15 29 1 -0.04 0.33 0.02 0.04 -0.33 -0.02 0.03 -0.25 -0.01 30 1 -0.10 -0.20 -0.34 0.10 0.20 0.34 -0.08 -0.16 -0.28 82 83 84 A B A Frequencies -- 3202.5032 3210.3976 3210.6558 Red. masses -- 1.0930 1.0976 1.0975 Frc consts -- 6.6044 6.6650 6.6658 IR Inten -- 59.4802 66.7951 1.5460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.01 0.01 0.02 2 6 0.00 -0.02 0.00 0.01 -0.04 -0.00 -0.01 0.04 0.00 3 6 -0.01 0.01 -0.01 0.01 -0.02 0.03 -0.01 0.02 -0.03 4 6 -0.01 -0.02 -0.04 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 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 7 1 0.05 -0.07 0.10 0.04 -0.05 0.08 -0.04 0.05 -0.08 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 -0.01 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 0.02 -0.04 0.01 0.01 -0.02 0.01 0.01 -0.02 14 6 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 -0.02 -0.03 15 6 -0.00 0.02 0.00 0.01 -0.04 0.00 0.01 -0.04 0.00 16 6 0.01 0.01 -0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.02 17 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 18 1 -0.05 0.07 0.10 0.04 -0.05 -0.08 0.04 -0.05 -0.08 19 1 -0.08 -0.16 0.28 0.07 0.14 -0.24 0.07 0.14 -0.24 20 1 0.04 -0.26 0.01 -0.06 0.43 -0.02 -0.06 0.43 -0.02 21 1 -0.07 0.10 0.15 -0.13 0.17 0.27 -0.13 0.17 0.27 22 1 -0.13 -0.24 0.42 -0.08 -0.15 0.25 -0.08 -0.15 0.26 23 1 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 24 1 -0.02 0.03 0.07 -0.00 0.01 0.02 -0.01 0.02 0.03 25 1 0.02 -0.03 0.07 -0.00 0.01 -0.02 0.01 -0.02 0.03 26 1 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 27 1 0.13 0.24 0.42 -0.08 -0.15 -0.25 0.08 0.15 0.26 28 1 0.07 -0.10 0.15 -0.13 0.17 -0.27 0.13 -0.17 0.27 29 1 -0.04 0.26 0.01 -0.06 0.43 0.02 0.06 -0.43 -0.02 30 1 0.08 0.16 0.28 0.07 0.14 0.24 -0.07 -0.14 -0.24 ------------------- - 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 -- 777.726590 11810.791684 12425.678191 X -0.095523 -0.000000 0.995427 Y 0.995427 -0.000000 0.095523 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11137 0.00733 0.00697 Rotational constants (GHZ): 2.32053 0.15280 0.14524 Zero-point vibrational energy 653481.4 (Joules/Mol) 156.18581 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.43 53.34 64.09 96.75 146.50 (Kelvin) 234.70 238.64 334.82 370.04 453.24 559.91 595.88 596.75 650.51 655.20 728.99 759.61 868.97 912.43 912.66 1000.96 1011.71 1014.52 1089.28 1108.27 1210.03 1216.00 1224.18 1230.74 1293.70 1294.53 1331.40 1337.07 1386.09 1386.30 1423.57 1424.09 1446.03 1450.31 1460.43 1461.37 1511.58 1523.67 1546.53 1602.79 1605.37 1716.43 1716.52 1750.14 1750.47 1783.17 1807.39 1879.57 1918.34 1926.82 1970.66 1974.98 1976.24 1984.02 1995.40 2153.05 2155.28 2222.96 2224.71 2343.72 2347.13 2369.73 2388.23 2406.63 2459.32 4528.84 4542.71 4544.43 4560.02 4569.93 4570.14 4579.97 4580.27 4594.26 4594.46 4607.43 4607.69 4619.05 4619.42 Zero-point correction= 0.248898 (Hartree/Particle) Thermal correction to Energy= 0.262412 Thermal correction to Enthalpy= 0.263356 Thermal correction to Gibbs Free Energy= 0.206678 Sum of electronic and zero-point Energies= -617.862359 Sum of electronic and thermal Energies= -617.848845 Sum of electronic and thermal Enthalpies= -617.847901 Sum of electronic and thermal Free Energies= -617.904578 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.666 52.595 119.289 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.874 Rotational 0.889 2.981 31.723 Vibrational 162.889 46.633 45.691 Vibration 1 0.593 1.986 6.658 Vibration 2 0.594 1.982 5.410 Vibration 3 0.595 1.980 5.046 Vibration 4 0.598 1.970 4.232 Vibration 5 0.604 1.948 3.419 Vibration 6 0.623 1.888 2.513 Vibration 7 0.624 1.884 2.482 Vibration 8 0.653 1.791 1.858 Vibration 9 0.667 1.751 1.681 Vibration 10 0.702 1.645 1.336 Vibration 11 0.757 1.493 1.003 Vibration 12 0.778 1.439 0.912 Vibration 13 0.778 1.438 0.910 Vibration 14 0.811 1.356 0.789 Vibration 15 0.814 1.349 0.780 Vibration 16 0.862 1.235 0.642 Vibration 17 0.883 1.188 0.592 Vibration 18 0.962 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.860152D-95 -95.065425 -218.896230 Total V=0 0.262770D+20 19.419576 44.715226 Vib (Bot) 0.386763-109 -109.412555 -251.931717 Vib (Bot) 1 0.104835D+02 1.020505 2.349801 Vib (Bot) 2 0.558216D+01 0.746803 1.719577 Vib (Bot) 3 0.464303D+01 0.666801 1.535366 Vib (Bot) 4 0.306822D+01 0.486886 1.121097 Vib (Bot) 5 0.201481D+01 0.304233 0.700523 Vib (Bot) 6 0.123810D+01 0.092757 0.213580 Vib (Bot) 7 0.121666D+01 0.085169 0.196110 Vib (Bot) 8 0.845357D+00 -0.072960 -0.167996 Vib (Bot) 9 0.756254D+00 -0.121332 -0.279378 Vib (Bot) 10 0.598503D+00 -0.222934 -0.513323 Vib (Bot) 11 0.461609D+00 -0.335726 -0.773037 Vib (Bot) 12 0.425849D+00 -0.370744 -0.853669 Vib (Bot) 13 0.425039D+00 -0.371571 -0.855574 Vib (Bot) 14 0.378638D+00 -0.421776 -0.971176 Vib (Bot) 15 0.374923D+00 -0.426058 -0.981035 Vib (Bot) 16 0.322448D+00 -0.491541 -1.131815 Vib (Bot) 17 0.303498D+00 -0.517844 -1.192381 Vib (Bot) 18 0.246222D+00 -0.608674 -1.401523 Vib (V=0) 0.118153D+06 5.072446 11.679739 Vib (V=0) 1 0.109954D+02 1.041211 2.397477 Vib (V=0) 2 0.610451D+01 0.785651 1.809028 Vib (V=0) 3 0.516987D+01 0.713480 1.642847 Vib (V=0) 4 0.360869D+01 0.557350 1.283345 Vib (V=0) 5 0.257592D+01 0.410932 0.946207 Vib (V=0) 6 0.183525D+01 0.263696 0.607182 Vib (V=0) 7 0.181539D+01 0.258971 0.596303 Vib (V=0) 8 0.148216D+01 0.170894 0.393497 Vib (V=0) 9 0.140660D+01 0.148170 0.341174 Vib (V=0) 10 0.127988D+01 0.107168 0.246763 Vib (V=0) 11 0.118050D+01 0.072067 0.165940 Vib (V=0) 12 0.115677D+01 0.063247 0.145632 Vib (V=0) 13 0.115625D+01 0.063050 0.145178 Vib (V=0) 14 0.112719D+01 0.051997 0.119727 Vib (V=0) 15 0.112495D+01 0.051135 0.117742 Vib (V=0) 16 0.109496D+01 0.039397 0.090714 Vib (V=0) 17 0.108490D+01 0.035391 0.081490 Vib (V=0) 18 0.105734D+01 0.024214 0.055754 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.116306D+09 8.065601 18.571733 Rotational 0.191218D+07 6.281529 14.463754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000435 0.000000563 0.000001031 2 6 0.000001868 0.000000238 -0.000000618 3 6 -0.000001955 -0.000000124 0.000001606 4 6 0.000003230 -0.000000971 0.000000950 5 6 -0.000011836 0.000001158 0.000001404 6 6 0.000004171 -0.000001830 -0.000000541 7 1 -0.000000109 -0.000000179 0.000000251 8 6 0.000012149 0.000002225 -0.000003407 9 6 -0.000015519 -0.000000491 0.000009355 10 6 0.000013719 0.000001299 -0.000011777 11 6 -0.000007790 -0.000004183 0.000009272 12 6 0.000004887 0.000001964 -0.000010755 13 6 0.000000053 -0.000000504 0.000003467 14 6 0.000002129 0.000000046 -0.000001372 15 6 -0.000001250 -0.000000515 0.000001449 16 6 0.000000899 -0.000000772 -0.000000406 17 6 -0.000001339 0.000000557 0.000004352 18 1 0.000000315 0.000000086 0.000000025 19 1 0.000000123 -0.000000442 -0.000000048 20 1 0.000000243 -0.000000163 -0.000000001 21 1 0.000000215 -0.000000105 -0.000000642 22 1 0.000000152 0.000000843 -0.000002004 23 1 0.000001412 -0.000000304 -0.000000341 24 1 -0.000004623 0.000000205 0.000001322 25 1 0.000002673 0.000000671 -0.000003945 26 1 -0.000000688 -0.000000021 0.000001314 27 1 -0.000002092 0.000000029 -0.000000608 28 1 -0.000000615 0.000000285 0.000000105 29 1 -0.000000034 0.000000069 0.000000283 30 1 0.000000048 0.000000365 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015519 RMS 0.000003979 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011648 RMS 0.000001855 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00197 0.00197 0.00342 0.01609 0.01611 Eigenvalues --- 0.01706 0.01707 0.01782 0.01783 0.02069 Eigenvalues --- 0.02196 0.02250 0.02260 0.02311 0.02315 Eigenvalues --- 0.02391 0.02448 0.02531 0.02561 0.02627 Eigenvalues --- 0.02664 0.02687 0.02697 0.02794 0.02795 Eigenvalues --- 0.02840 0.02855 0.11064 0.11064 0.11349 Eigenvalues --- 0.11452 0.11921 0.11951 0.12122 0.12187 Eigenvalues --- 0.12508 0.12511 0.13086 0.13088 0.13809 Eigenvalues --- 0.13981 0.16348 0.17572 0.18043 0.19363 Eigenvalues --- 0.19367 0.19433 0.19470 0.19839 0.20025 Eigenvalues --- 0.20051 0.22991 0.23169 0.29824 0.29826 Eigenvalues --- 0.32835 0.33837 0.34931 0.35267 0.35622 Eigenvalues --- 0.35642 0.35731 0.35734 0.35967 0.35973 Eigenvalues --- 0.36031 0.36036 0.36212 0.36218 0.36540 Eigenvalues --- 0.36980 0.37871 0.41907 0.41918 0.42793 Eigenvalues --- 0.42857 0.46489 0.46497 0.47049 0.47071 Eigenvalues --- 0.51256 0.51284 0.57244 0.58493 Angle between quadratic step and forces= 75.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025594 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 -0.00000 0.00000 -0.00000 -0.00000 2.63721 R2 2.63267 0.00000 0.00000 0.00000 0.00000 2.63267 R3 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R4 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R5 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R6 2.62857 0.00000 0.00000 0.00000 0.00000 2.62858 R7 2.05411 0.00000 0.00000 -0.00000 -0.00000 2.05411 R8 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R9 2.05236 -0.00000 0.00000 -0.00001 -0.00001 2.05236 R10 2.66126 -0.00000 0.00000 -0.00001 -0.00001 2.66125 R11 2.76556 0.00001 0.00000 0.00003 0.00003 2.76559 R12 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 R13 2.55681 -0.00000 0.00000 -0.00002 -0.00002 2.55679 R14 2.05923 -0.00000 0.00000 -0.00000 -0.00000 2.05923 R15 2.74959 0.00001 0.00000 0.00004 0.00004 2.74963 R16 2.05818 -0.00000 0.00000 -0.00001 -0.00001 2.05817 R17 2.55681 -0.00000 0.00000 -0.00002 -0.00002 2.55679 R18 2.05818 -0.00000 0.00000 -0.00001 -0.00001 2.05817 R19 2.76556 0.00001 0.00000 0.00003 0.00003 2.76559 R20 2.05923 -0.00000 0.00000 -0.00000 -0.00000 2.05923 R21 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R22 2.66126 -0.00000 0.00000 -0.00001 -0.00001 2.66125 R23 2.62857 0.00000 0.00000 0.00000 0.00000 2.62858 R24 2.05236 -0.00000 0.00000 -0.00001 -0.00001 2.05236 R25 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R26 2.05411 0.00000 0.00000 -0.00000 -0.00000 2.05411 R27 2.63721 -0.00000 0.00000 -0.00000 -0.00000 2.63721 R28 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R29 2.63267 0.00000 0.00000 0.00000 0.00000 2.63267 R30 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R31 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A1 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A2 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A3 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08992 A4 2.08394 0.00000 0.00000 0.00001 0.00001 2.08395 A5 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A6 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A7 2.10286 -0.00000 0.00000 -0.00001 -0.00001 2.10285 A8 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A9 2.08665 0.00000 0.00000 0.00001 0.00001 2.08666 A10 2.11100 -0.00000 0.00000 -0.00000 -0.00000 2.11099 A11 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08090 A12 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A13 2.05454 0.00000 0.00000 0.00001 0.00001 2.05455 A14 2.15488 0.00000 0.00000 -0.00001 -0.00001 2.15487 A15 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A16 2.11797 -0.00000 0.00000 -0.00001 -0.00001 2.11796 A17 2.08898 0.00000 0.00000 0.00000 0.00000 2.08898 A18 2.07623 0.00000 0.00000 0.00001 0.00001 2.07623 A19 2.21975 0.00000 0.00000 0.00000 0.00000 2.21975 A20 2.00197 -0.00000 0.00000 -0.00001 -0.00001 2.00196 A21 2.06109 -0.00000 0.00000 0.00001 0.00001 2.06110 A22 2.20322 0.00000 0.00000 -0.00000 -0.00000 2.20322 A23 2.07232 0.00000 0.00000 0.00003 0.00003 2.07235 A24 2.00727 -0.00000 0.00000 -0.00003 -0.00003 2.00724 A25 2.20322 0.00000 0.00000 -0.00000 -0.00000 2.20322 A26 2.00727 -0.00000 0.00000 -0.00003 -0.00003 2.00724 A27 2.07232 0.00000 0.00000 0.00003 0.00003 2.07235 A28 2.21975 0.00000 0.00000 0.00000 0.00000 2.21975 A29 2.06109 -0.00000 0.00000 0.00001 0.00001 2.06110 A30 2.00197 -0.00000 0.00000 -0.00001 -0.00001 2.00196 A31 2.15488 0.00000 0.00000 -0.00001 -0.00001 2.15487 A32 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A33 2.05454 0.00000 0.00000 0.00001 0.00001 2.05455 A34 2.11100 -0.00000 0.00000 -0.00000 -0.00000 2.11099 A35 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A36 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08090 A37 2.10286 -0.00000 0.00000 -0.00001 -0.00001 2.10285 A38 2.08665 0.00000 0.00000 0.00001 0.00001 2.08666 A39 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A40 2.08394 0.00000 0.00000 0.00001 0.00001 2.08395 A41 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A42 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A43 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A44 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A45 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08992 A46 2.11797 -0.00000 0.00000 -0.00001 -0.00001 2.11796 A47 2.07623 0.00000 0.00000 0.00001 0.00001 2.07623 A48 2.08898 0.00000 0.00000 0.00000 0.00000 2.08898 D1 0.00396 -0.00000 0.00000 0.00000 0.00000 0.00396 D2 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D3 -3.13736 -0.00000 0.00000 0.00000 0.00000 -3.13736 D4 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D5 0.00260 -0.00000 0.00000 -0.00001 -0.00001 0.00259 D6 3.13894 -0.00000 0.00000 -0.00001 -0.00001 3.13893 D7 -3.13927 -0.00000 0.00000 -0.00001 -0.00001 -3.13928 D8 -0.00293 -0.00000 0.00000 -0.00001 -0.00001 -0.00293 D9 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D10 3.13205 -0.00000 0.00000 -0.00001 -0.00001 3.13204 D11 -3.13772 0.00000 0.00000 0.00001 0.00001 -3.13771 D12 -0.00361 -0.00000 0.00000 -0.00001 -0.00001 -0.00362 D13 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D14 3.12255 -0.00000 0.00000 -0.00002 -0.00002 3.12252 D15 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14055 D16 -0.01159 -0.00000 0.00000 -0.00001 -0.00001 -0.01160 D17 0.01261 -0.00000 0.00000 -0.00001 -0.00001 0.01260 D18 -3.13120 0.00000 0.00000 0.00001 0.00001 -3.13119 D19 -3.11630 -0.00000 0.00000 0.00001 0.00001 -3.11628 D20 0.02308 0.00000 0.00000 0.00004 0.00004 0.02312 D21 -0.01073 0.00000 0.00000 0.00002 0.00002 -0.01071 D22 3.13608 0.00000 0.00000 0.00001 0.00001 3.13609 D23 3.13297 0.00000 0.00000 -0.00001 -0.00001 3.13296 D24 -0.00340 -0.00000 0.00000 -0.00001 -0.00001 -0.00342 D25 0.15470 0.00000 0.00000 0.00022 0.00022 0.15492 D26 -3.01712 -0.00000 0.00000 0.00016 0.00016 -3.01696 D27 -2.98913 0.00000 0.00000 0.00024 0.00024 -2.98889 D28 0.12223 0.00000 0.00000 0.00018 0.00018 0.12242 D29 -3.11414 -0.00000 0.00000 -0.00006 -0.00006 -3.11420 D30 0.05868 -0.00000 0.00000 -0.00004 -0.00004 0.05865 D31 0.05858 -0.00000 0.00000 0.00000 0.00000 0.05858 D32 -3.05178 0.00000 0.00000 0.00002 0.00002 -3.05176 D33 0.37017 0.00000 0.00000 0.00007 0.00007 0.37024 D34 -2.80165 0.00000 0.00000 0.00005 0.00005 -2.80160 D35 -2.80165 0.00000 0.00000 0.00005 0.00005 -2.80160 D36 0.30972 -0.00000 0.00000 0.00003 0.00003 0.30976 D37 -3.11414 -0.00000 0.00000 -0.00006 -0.00006 -3.11420 D38 0.05858 -0.00000 0.00000 0.00000 0.00000 0.05858 D39 0.05868 -0.00000 0.00000 -0.00004 -0.00004 0.05865 D40 -3.05178 0.00000 0.00000 0.00002 0.00002 -3.05176 D41 0.15470 0.00000 0.00000 0.00022 0.00022 0.15492 D42 -2.98913 0.00000 0.00000 0.00024 0.00024 -2.98889 D43 -3.01712 -0.00000 0.00000 0.00016 0.00016 -3.01696 D44 0.12223 0.00000 0.00000 0.00018 0.00018 0.12242 D45 -3.13120 0.00000 0.00000 0.00001 0.00001 -3.13119 D46 0.02308 0.00000 0.00000 0.00004 0.00004 0.02312 D47 0.01261 -0.00000 0.00000 -0.00001 -0.00001 0.01260 D48 -3.11630 -0.00000 0.00000 0.00001 0.00001 -3.11628 D49 3.13297 0.00000 0.00000 -0.00001 -0.00001 3.13296 D50 -0.00340 -0.00000 0.00000 -0.00001 -0.00001 -0.00342 D51 -0.01073 0.00000 0.00000 0.00002 0.00002 -0.01071 D52 3.13608 0.00000 0.00000 0.00001 0.00001 3.13609 D53 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D54 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14055 D55 3.12255 -0.00000 0.00000 -0.00002 -0.00002 3.12252 D56 -0.01159 -0.00000 0.00000 -0.00001 -0.00001 -0.01160 D57 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D58 -3.13772 0.00000 0.00000 0.00001 0.00001 -3.13771 D59 3.13205 -0.00000 0.00000 -0.00001 -0.00001 3.13204 D60 -0.00361 -0.00000 0.00000 -0.00001 -0.00001 -0.00362 D61 0.00396 -0.00000 0.00000 0.00000 0.00000 0.00396 D62 -3.13736 -0.00000 0.00000 0.00000 0.00000 -3.13736 D63 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D64 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D65 0.00260 -0.00000 0.00000 -0.00001 -0.00001 0.00259 D66 3.13894 -0.00000 0.00000 -0.00001 -0.00001 3.13893 D67 -3.13927 -0.00000 0.00000 -0.00001 -0.00001 -3.13928 D68 -0.00293 -0.00000 0.00000 -0.00001 -0.00001 -0.00293 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001004 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.675100D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3986 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.391 -DE/DX = 0.0 ! ! R7 R(3,28) 1.087 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4098 -DE/DX = 0.0 ! ! R9 R(4,27) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4083 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4635 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R13 R(8,9) 1.353 -DE/DX = 0.0 ! ! R14 R(8,26) 1.0897 -DE/DX = 0.0 ! ! R15 R(9,10) 1.455 -DE/DX = 0.0 ! ! R16 R(9,25) 1.0891 -DE/DX = 0.0 ! ! R17 R(10,11) 1.353 -DE/DX = 0.0 ! ! R18 R(10,24) 1.0891 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4635 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0897 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4098 -DE/DX = 0.0 ! ! R22 R(12,17) 1.4083 -DE/DX = 0.0 ! ! R23 R(13,14) 1.391 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0861 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3986 -DE/DX = 0.0 ! ! R26 R(14,21) 1.087 -DE/DX = 0.0 ! ! R27 R(15,16) 1.3956 -DE/DX = 0.0 ! ! R28 R(15,20) 1.0866 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3931 -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) 120.0921 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.1647 -DE/DX = 0.0 ! ! A3 A(6,1,30) 119.7433 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4011 -DE/DX = 0.0 ! ! A5 A(1,2,29) 120.3475 -DE/DX = 0.0 ! ! A6 A(3,2,29) 120.2505 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.485 -DE/DX = 0.0 ! ! A8 A(2,3,28) 119.9574 -DE/DX = 0.0 ! ! A9 A(4,3,28) 119.5563 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9512 -DE/DX = 0.0 ! ! A11 A(3,4,27) 119.2264 -DE/DX = 0.0 ! ! A12 A(5,4,27) 119.8185 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.7162 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.4655 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.8182 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.3507 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6896 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.959 -DE/DX = 0.0 ! ! A19 A(5,8,9) 127.1822 -DE/DX = 0.0 ! ! A20 A(5,8,26) 114.7045 -DE/DX = 0.0 ! ! A21 A(9,8,26) 118.0918 -DE/DX = 0.0 ! ! A22 A(8,9,10) 126.235 -DE/DX = 0.0 ! ! A23 A(8,9,25) 118.735 -DE/DX = 0.0 ! ! A24 A(10,9,25) 115.0082 -DE/DX = 0.0 ! ! A25 A(9,10,11) 126.235 -DE/DX = 0.0 ! ! A26 A(9,10,24) 115.0082 -DE/DX = 0.0 ! ! A27 A(11,10,24) 118.735 -DE/DX = 0.0 ! ! A28 A(10,11,12) 127.1822 -DE/DX = 0.0 ! ! A29 A(10,11,23) 118.0918 -DE/DX = 0.0 ! ! A30 A(12,11,23) 114.7045 -DE/DX = 0.0 ! ! A31 A(11,12,13) 123.4655 -DE/DX = 0.0 ! ! A32 A(11,12,17) 118.8182 -DE/DX = 0.0 ! ! A33 A(13,12,17) 117.7162 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.9512 -DE/DX = 0.0 ! ! A35 A(12,13,22) 119.8185 -DE/DX = 0.0 ! ! A36 A(14,13,22) 119.2264 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.485 -DE/DX = 0.0 ! ! A38 A(13,14,21) 119.5563 -DE/DX = 0.0 ! ! A39 A(15,14,21) 119.9574 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.4011 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.2505 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.3475 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.0921 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.1647 -DE/DX = 0.0 ! ! A45 A(17,16,19) 119.7433 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.3507 -DE/DX = 0.0 ! ! A47 A(12,17,18) 118.959 -DE/DX = 0.0 ! ! A48 A(16,17,18) 119.6896 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2268 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 179.8866 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.7574 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) -0.0977 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1489 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.848 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) -179.8668 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) -0.1677 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.118 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) 179.4531 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.7781 -DE/DX = 0.0 ! ! D12 D(29,2,3,28) -0.2071 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3685 -DE/DX = 0.0 ! ! D14 D(2,3,4,27) 178.9087 -DE/DX = 0.0 ! ! D15 D(28,3,4,5) -179.9413 -DE/DX = 0.0 ! ! D16 D(28,3,4,27) -0.664 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.7223 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -179.4046 -DE/DX = 0.0 ! ! D19 D(27,4,5,6) -178.5507 -DE/DX = 0.0 ! ! D20 D(27,4,5,8) 1.3224 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.6146 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.6842 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.5062 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -0.195 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 8.8639 -DE/DX = 0.0 ! ! D26 D(4,5,8,26) -172.8683 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -171.2644 -DE/DX = 0.0 ! ! D28 D(6,5,8,26) 7.0035 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) -178.4273 -DE/DX = 0.0 ! ! D30 D(5,8,9,25) 3.3624 -DE/DX = 0.0 ! ! D31 D(26,8,9,10) 3.3564 -DE/DX = 0.0 ! ! D32 D(26,8,9,25) -174.8539 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) 21.209 -DE/DX = 0.0 ! ! D34 D(8,9,10,24) -160.5227 -DE/DX = 0.0 ! ! D35 D(25,9,10,11) -160.5227 -DE/DX = 0.0 ! ! D36 D(25,9,10,24) 17.7457 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) -178.4273 -DE/DX = 0.0 ! ! D38 D(9,10,11,23) 3.3564 -DE/DX = 0.0 ! ! D39 D(24,10,11,12) 3.3624 -DE/DX = 0.0 ! ! D40 D(24,10,11,23) -174.8539 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) 8.8639 -DE/DX = 0.0 ! ! D42 D(10,11,12,17) -171.2644 -DE/DX = 0.0 ! ! D43 D(23,11,12,13) -172.8683 -DE/DX = 0.0 ! ! D44 D(23,11,12,17) 7.0035 -DE/DX = 0.0 ! ! D45 D(11,12,13,14) -179.4046 -DE/DX = 0.0 ! ! D46 D(11,12,13,22) 1.3224 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) 0.7223 -DE/DX = 0.0 ! ! D48 D(17,12,13,22) -178.5507 -DE/DX = 0.0 ! ! D49 D(11,12,17,16) 179.5062 -DE/DX = 0.0 ! ! D50 D(11,12,17,18) -0.195 -DE/DX = 0.0 ! ! D51 D(13,12,17,16) -0.6146 -DE/DX = 0.0 ! ! D52 D(13,12,17,18) 179.6842 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) -0.3685 -DE/DX = 0.0 ! ! D54 D(12,13,14,21) -179.9413 -DE/DX = 0.0 ! ! D55 D(22,13,14,15) 178.9087 -DE/DX = 0.0 ! ! D56 D(22,13,14,21) -0.664 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) -0.118 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) -179.7781 -DE/DX = 0.0 ! ! D59 D(21,14,15,16) 179.4531 -DE/DX = 0.0 ! ! D60 D(21,14,15,20) -0.2071 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.2268 -DE/DX = 0.0 ! ! D62 D(14,15,16,19) -179.7574 -DE/DX = 0.0 ! ! D63 D(20,15,16,17) 179.8866 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) -0.0977 -DE/DX = 0.0 ! ! D65 D(15,16,17,12) 0.1489 -DE/DX = 0.0 ! ! D66 D(15,16,17,18) 179.848 -DE/DX = 0.0 ! ! D67 D(19,16,17,12) -179.8668 -DE/DX = 0.0 ! ! D68 D(19,16,17,18) -0.1677 -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 0.372020D-02 0.945581D-02 0.315412D-01 x 0.214349D-02 0.544822D-02 0.181733D-01 y -0.962859D-03 -0.244734D-02 -0.816346D-02 z 0.288413D-02 0.733074D-02 0.244527D-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 0.210949D+03 0.312595D+02 0.347808D+02 aniso 0.307940D+03 0.456320D+02 0.507725D+02 xx 0.322782D+03 0.478313D+02 0.532195D+02 yx 0.654059D+01 0.969216D+00 0.107840D+01 yy 0.737287D+02 0.109255D+02 0.121562D+02 zx -0.120375D+03 -0.178377D+02 -0.198471D+02 zy -0.329533D+02 -0.488317D+01 -0.543326D+01 zz 0.236337D+03 0.350216D+02 0.389668D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.21871804 -0.21247156 0.17946052 6 -1.63292621 0.63359404 2.23836530 6 -0.38931257 1.37997596 4.44777219 6 2.23281255 1.27852025 4.60129692 6 3.69294981 0.41127037 2.54871513 6 2.40719984 -0.31780573 0.33566196 1 3.49701089 -0.98368730 -1.27494432 6 6.45256108 0.23898618 2.60526131 6 7.97909373 0.55177807 4.63235716 6 10.72603107 0.43103558 4.63235716 6 12.25256372 0.74382747 2.60526131 6 15.01217498 0.57154328 2.54871513 6 16.47231224 -0.29570660 4.60129692 6 19.09443737 -0.39716231 4.44777219 6 20.33805101 0.34921961 2.23836530 6 18.92384283 1.19528521 0.17946052 6 16.29792496 1.30061938 0.33566196 1 15.20811390 1.96650095 -1.27494432 1 19.86567586 1.77395282 -1.55161898 1 22.38622966 0.26059817 2.12390833 1 20.17810652 -1.07487433 6.05579833 1 15.54457628 -0.91648735 6.32354053 1 11.38337578 1.22821235 0.80240032 1 11.58264772 0.10540936 6.47525498 1 7.12247708 0.87740429 6.47525498 1 7.32174902 -0.24539870 0.80240032 1 3.16054851 1.89930100 6.32354053 1 -1.47298172 2.05768798 6.05579833 1 -3.68110487 0.72221548 2.12390833 1 -1.16055107 -0.79113917 -1.55161898 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.372020D-02 0.945581D-02 0.315412D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.372020D-02 0.945581D-02 0.315412D-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 0.210949D+03 0.312595D+02 0.347808D+02 aniso 0.307940D+03 0.456320D+02 0.507725D+02 xx 0.409184D+03 0.606348D+02 0.674653D+02 yx -0.402643D+01 -0.596655D+00 -0.663869D+00 yy 0.657878D+02 0.974874D+01 0.108469D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.157876D+03 0.233948D+02 0.260302D+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\\0,1\C,-0.0488240304 ,-0.1424940655,0.1112106795\C,0.008125083,-0.0565237442,1.5029493191\C ,1.249977475,0.0762190796,2.1324096484\C,2.4203661718,0.1200884745,1.3 820125836\C,2.3841628362,0.0245065473,-0.0240372278\C,1.1238401042,-0. 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ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 17 minutes 19.2 seconds. Elapsed time: 0 days 0 hours 17 minutes 21.8 seconds. File lengths (MBytes): RWF= 148 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 10:10:23 2024.