Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/372639/Gau-396199.inp" -scrdir="/scratch/webmo-1704971/372639/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 396200. 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). 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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 26-Mar-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------------------------ C19H15(+1) trityl cation ------------------------ Symbolic Z-matrix: Charge = 1 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 4 A6 3 D5 0 C 8 B8 5 A7 4 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 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 H 12 B16 13 A15 14 D14 0 H 11 B17 10 A16 9 D15 0 H 10 B18 9 A17 14 D16 0 C 8 B19 5 A18 4 D17 0 C 20 B20 8 A19 5 D18 0 C 21 B21 20 A20 8 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 C 20 B24 21 A23 22 D22 0 H 25 B25 20 A24 21 D23 0 H 24 B26 25 A25 20 D24 0 H 23 B27 24 A26 25 D25 0 H 22 B28 21 A27 20 D26 0 H 21 B29 20 A28 25 D27 0 H 4 B30 3 A29 2 D28 0 H 3 B31 2 A30 1 D29 0 H 2 B32 1 A31 6 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.38371 B2 1.38371 B3 1.38273 B4 1.43354 B5 1.38273 B6 1.05367 B7 1.53499 B8 1.53499 B9 1.43354 B10 1.38273 B11 1.38371 B12 1.38371 B13 1.43354 B14 1.05367 B15 1.08263 B16 1.08258 B17 1.08263 B18 1.05367 B19 1.53499 B20 1.43354 B21 1.38273 B22 1.38371 B23 1.38371 B24 1.43354 B25 1.05367 B26 1.08263 B27 1.08258 B28 1.08263 B29 1.05367 B30 1.05367 B31 1.08263 B32 1.08258 B33 1.08263 A1 116.19513 A2 121.45479 A3 126.16549 A4 121.45479 A5 110.16253 A6 125.71785 A7 120.00001 A8 125.71784 A9 126.16547 A10 121.45478 A11 116.19514 A12 108.56435 A13 123.67198 A14 117.9513 A15 121.90246 A16 117.95134 A17 123.672 A18 120.00001 A19 125. A20 126.16546 A21 121.4548 A22 116.19514 A23 108.56435 A24 123.672 A25 117.95134 A26 121.9024 A27 117.9513 A28 123.67198 A29 110.16253 A30 120.5939 A31 121.90244 A32 120.5939 D1 0. D2 0. D3 0. D4 180. D5 180. D6 -180. D7 -150. D8 -180. D9 0. D10 0. D11 0. D12 -180. D13 -180. D14 180. D15 -180. D16 180. D17 0. D18 30. D19 -180. D20 0. D21 0. D22 0. D23 180. D24 180. D25 180. D26 180. D27 180. D28 180. D29 180. D30 -180. D31 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3837 estimate D2E/DX2 ! ! R2 R(1,6) 1.3827 estimate D2E/DX2 ! ! R3 R(1,34) 1.0826 estimate D2E/DX2 ! ! R4 R(2,3) 1.3837 estimate D2E/DX2 ! ! R5 R(2,33) 1.0826 estimate D2E/DX2 ! ! R6 R(3,4) 1.3827 estimate D2E/DX2 ! ! R7 R(3,32) 1.0826 estimate D2E/DX2 ! ! R8 R(4,5) 1.4335 estimate D2E/DX2 ! ! R9 R(4,31) 1.0537 estimate D2E/DX2 ! ! R10 R(5,6) 1.4335 estimate D2E/DX2 ! ! R11 R(5,8) 1.535 estimate D2E/DX2 ! ! R12 R(6,7) 1.0537 estimate D2E/DX2 ! ! R13 R(8,9) 1.535 estimate D2E/DX2 ! ! R14 R(8,20) 1.535 estimate D2E/DX2 ! ! R15 R(9,10) 1.4335 estimate D2E/DX2 ! ! R16 R(9,14) 1.4335 estimate D2E/DX2 ! ! R17 R(10,11) 1.3827 estimate D2E/DX2 ! ! R18 R(10,19) 1.0537 estimate D2E/DX2 ! ! R19 R(11,12) 1.3837 estimate D2E/DX2 ! ! R20 R(11,18) 1.0826 estimate D2E/DX2 ! ! R21 R(12,13) 1.3837 estimate D2E/DX2 ! ! R22 R(12,17) 1.0826 estimate D2E/DX2 ! ! R23 R(13,14) 1.3827 estimate D2E/DX2 ! ! R24 R(13,16) 1.0826 estimate D2E/DX2 ! ! R25 R(14,15) 1.0537 estimate D2E/DX2 ! ! R26 R(20,21) 1.4335 estimate D2E/DX2 ! ! R27 R(20,25) 1.4335 estimate D2E/DX2 ! ! R28 R(21,22) 1.3827 estimate D2E/DX2 ! ! R29 R(21,30) 1.0537 estimate D2E/DX2 ! ! R30 R(22,23) 1.3837 estimate D2E/DX2 ! ! R31 R(22,29) 1.0826 estimate D2E/DX2 ! ! R32 R(23,24) 1.3837 estimate D2E/DX2 ! ! R33 R(23,28) 1.0826 estimate D2E/DX2 ! ! R34 R(24,25) 1.3827 estimate D2E/DX2 ! ! R35 R(24,27) 1.0826 estimate D2E/DX2 ! ! R36 R(25,26) 1.0537 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.4548 estimate D2E/DX2 ! ! A2 A(2,1,34) 120.5939 estimate D2E/DX2 ! ! A3 A(6,1,34) 117.9513 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.1951 estimate D2E/DX2 ! ! A5 A(1,2,33) 121.9024 estimate D2E/DX2 ! ! A6 A(3,2,33) 121.9024 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.4548 estimate D2E/DX2 ! ! A8 A(2,3,32) 120.5939 estimate D2E/DX2 ! ! A9 A(4,3,32) 117.9513 estimate D2E/DX2 ! ! A10 A(3,4,5) 126.1655 estimate D2E/DX2 ! ! A11 A(3,4,31) 110.1625 estimate D2E/DX2 ! ! A12 A(5,4,31) 123.672 estimate D2E/DX2 ! ! A13 A(4,5,6) 108.5643 estimate D2E/DX2 ! ! A14 A(4,5,8) 125.7178 estimate D2E/DX2 ! ! A15 A(6,5,8) 125.7178 estimate D2E/DX2 ! ! A16 A(1,6,5) 126.1655 estimate D2E/DX2 ! ! A17 A(1,6,7) 110.1625 estimate D2E/DX2 ! ! A18 A(5,6,7) 123.672 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,20) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,20) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 125.7178 estimate D2E/DX2 ! ! A23 A(8,9,14) 125.7178 estimate D2E/DX2 ! ! A24 A(10,9,14) 108.5643 estimate D2E/DX2 ! ! A25 A(9,10,11) 126.1655 estimate D2E/DX2 ! ! A26 A(9,10,19) 123.672 estimate D2E/DX2 ! ! A27 A(11,10,19) 110.1625 estimate D2E/DX2 ! ! A28 A(10,11,12) 121.4548 estimate D2E/DX2 ! ! A29 A(10,11,18) 117.9513 estimate D2E/DX2 ! ! A30 A(12,11,18) 120.5939 estimate D2E/DX2 ! ! A31 A(11,12,13) 116.1951 estimate D2E/DX2 ! ! A32 A(11,12,17) 121.9024 estimate D2E/DX2 ! ! A33 A(13,12,17) 121.9025 estimate D2E/DX2 ! ! A34 A(12,13,14) 121.4548 estimate D2E/DX2 ! ! A35 A(12,13,16) 120.5939 estimate D2E/DX2 ! ! A36 A(14,13,16) 117.9513 estimate D2E/DX2 ! ! A37 A(9,14,13) 126.1655 estimate D2E/DX2 ! ! A38 A(9,14,15) 123.672 estimate D2E/DX2 ! ! A39 A(13,14,15) 110.1626 estimate D2E/DX2 ! ! A40 A(8,20,21) 125.0 estimate D2E/DX2 ! ! A41 A(8,20,25) 126.4357 estimate D2E/DX2 ! ! A42 A(21,20,25) 108.5643 estimate D2E/DX2 ! ! A43 A(20,21,22) 126.1655 estimate D2E/DX2 ! ! A44 A(20,21,30) 123.672 estimate D2E/DX2 ! ! A45 A(22,21,30) 110.1626 estimate D2E/DX2 ! ! A46 A(21,22,23) 121.4548 estimate D2E/DX2 ! ! A47 A(21,22,29) 117.9513 estimate D2E/DX2 ! ! A48 A(23,22,29) 120.5939 estimate D2E/DX2 ! ! A49 A(22,23,24) 116.1951 estimate D2E/DX2 ! ! A50 A(22,23,28) 121.9025 estimate D2E/DX2 ! ! A51 A(24,23,28) 121.9024 estimate D2E/DX2 ! ! A52 A(23,24,25) 121.4548 estimate D2E/DX2 ! ! A53 A(23,24,27) 120.5939 estimate D2E/DX2 ! ! A54 A(25,24,27) 117.9513 estimate D2E/DX2 ! ! A55 A(20,25,24) 126.1655 estimate D2E/DX2 ! ! A56 A(20,25,26) 123.672 estimate D2E/DX2 ! ! A57 A(24,25,26) 110.1625 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,33) 180.0 estimate D2E/DX2 ! ! D3 D(34,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(34,1,2,33) 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(34,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(34,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,32) 180.0 estimate D2E/DX2 ! ! D11 D(33,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(33,2,3,32) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,31) 180.0 estimate D2E/DX2 ! ! D15 D(32,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(32,3,4,31) 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(31,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(31,4,5,8) 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) 180.0 estimate D2E/DX2 ! ! D26 D(4,5,8,20) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,20) 180.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) -150.0 estimate D2E/DX2 ! ! D30 D(5,8,9,14) 30.0 estimate D2E/DX2 ! ! D31 D(20,8,9,10) 30.0 estimate D2E/DX2 ! ! D32 D(20,8,9,14) -150.0 estimate D2E/DX2 ! ! D33 D(5,8,20,21) 30.0 estimate D2E/DX2 ! ! D34 D(5,8,20,25) -150.0 estimate D2E/DX2 ! ! D35 D(9,8,20,21) -150.0 estimate D2E/DX2 ! ! D36 D(9,8,20,25) 30.0 estimate D2E/DX2 ! ! D37 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D38 D(8,9,10,19) 0.0 estimate D2E/DX2 ! ! D39 D(14,9,10,11) 0.0 estimate D2E/DX2 ! ! D40 D(14,9,10,19) 180.0 estimate D2E/DX2 ! ! D41 D(8,9,14,13) 180.0 estimate D2E/DX2 ! ! D42 D(8,9,14,15) 0.0 estimate D2E/DX2 ! ! D43 D(10,9,14,13) 0.0 estimate D2E/DX2 ! ! D44 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D45 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D46 D(9,10,11,18) 180.0 estimate D2E/DX2 ! ! D47 D(19,10,11,12) -180.0 estimate D2E/DX2 ! ! D48 D(19,10,11,18) 0.0 estimate D2E/DX2 ! ! D49 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D50 D(10,11,12,17) 180.0 estimate D2E/DX2 ! ! D51 D(18,11,12,13) 180.0 estimate D2E/DX2 ! ! D52 D(18,11,12,17) 0.0 estimate D2E/DX2 ! ! D53 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D54 D(11,12,13,16) -180.0 estimate D2E/DX2 ! ! D55 D(17,12,13,14) 180.0 estimate D2E/DX2 ! ! D56 D(17,12,13,16) 0.0 estimate D2E/DX2 ! ! D57 D(12,13,14,9) 0.0 estimate D2E/DX2 ! ! D58 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D59 D(16,13,14,9) 180.0 estimate D2E/DX2 ! ! D60 D(16,13,14,15) 0.0 estimate D2E/DX2 ! ! D61 D(8,20,21,22) 180.0 estimate D2E/DX2 ! ! D62 D(8,20,21,30) 0.0 estimate D2E/DX2 ! ! D63 D(25,20,21,22) 0.0 estimate D2E/DX2 ! ! D64 D(25,20,21,30) 180.0 estimate D2E/DX2 ! ! D65 D(8,20,25,24) 180.0 estimate D2E/DX2 ! ! D66 D(8,20,25,26) 0.0 estimate D2E/DX2 ! ! D67 D(21,20,25,24) 0.0 estimate D2E/DX2 ! ! D68 D(21,20,25,26) 180.0 estimate D2E/DX2 ! ! D69 D(20,21,22,23) 0.0 estimate D2E/DX2 ! ! D70 D(20,21,22,29) 180.0 estimate D2E/DX2 ! ! D71 D(30,21,22,23) 180.0 estimate D2E/DX2 ! ! D72 D(30,21,22,29) 0.0 estimate D2E/DX2 ! ! D73 D(21,22,23,24) 0.0 estimate D2E/DX2 ! ! D74 D(21,22,23,28) 180.0 estimate D2E/DX2 ! ! D75 D(29,22,23,24) -180.0 estimate D2E/DX2 ! ! D76 D(29,22,23,28) 0.0 estimate D2E/DX2 ! ! D77 D(22,23,24,25) 0.0 estimate D2E/DX2 ! ! D78 D(22,23,24,27) 180.0 estimate D2E/DX2 ! ! D79 D(28,23,24,25) 180.0 estimate D2E/DX2 ! ! D80 D(28,23,24,27) 0.0 estimate D2E/DX2 ! ! D81 D(23,24,25,20) 0.0 estimate D2E/DX2 ! ! D82 D(23,24,25,26) 180.0 estimate D2E/DX2 ! ! D83 D(27,24,25,20) 180.0 estimate D2E/DX2 ! ! D84 D(27,24,25,26) 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= 187 maximum allowed number of steps= 204. 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 1.383709 3 6 0 1.241597 0.000000 1.994520 4 6 0 2.409715 0.000000 1.254636 5 6 0 2.505107 0.000000 -0.175730 6 6 0 1.179537 0.000000 -0.721541 7 1 0 0.973213 0.000000 -1.754816 8 6 0 3.808233 0.000000 -0.986931 9 6 0 3.757275 0.000000 -2.521073 10 6 0 4.736900 -0.581948 -3.390967 11 6 0 4.700348 -0.587349 -4.773198 12 6 0 3.659314 0.000001 -5.470277 13 6 0 2.666832 0.587350 -4.705653 14 6 0 2.722084 0.581948 -3.324043 15 1 0 1.880764 1.075065 -2.924992 16 1 0 1.819071 1.067487 -5.177734 17 1 0 3.623375 0.000001 -6.552260 18 1 0 5.514914 -1.067486 -5.300496 19 1 0 5.602845 -1.075065 -3.048625 20 6 0 5.162317 0.000000 -0.263992 21 6 0 5.408695 -0.587145 1.020377 22 6 0 6.616739 -0.601207 1.692956 23 6 0 7.750101 -0.018484 1.153907 24 6 0 7.600890 0.573400 -0.087890 25 6 0 6.383796 0.576660 -0.744092 26 1 0 6.471657 1.072061 -1.669879 27 1 0 8.441597 1.050367 -0.575542 28 1 0 8.699488 -0.025265 1.674095 29 1 0 6.652938 -1.084438 2.661082 30 1 0 4.670298 -1.077900 1.589723 31 1 0 3.245791 0.000000 1.895887 32 1 0 1.324632 0.000000 3.073962 33 1 0 -0.919055 0.000000 1.955825 34 1 0 -0.931925 0.000000 -0.551005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383709 0.000000 3 C 2.349398 1.383709 0.000000 4 C 2.716770 2.413170 1.382725 0.000000 5 C 2.511263 2.950832 2.511263 1.433543 0.000000 6 C 1.382725 2.413170 2.716770 2.327792 1.433543 7 H 2.006620 3.285953 3.758929 3.334717 2.200047 8 C 3.934040 4.485819 3.934040 2.642059 1.534987 9 C 4.524701 5.418896 5.169063 4.008976 2.658676 10 C 5.854531 6.750882 6.446648 5.228391 3.956932 11 C 6.724706 7.768254 7.622988 6.475088 5.128429 12 C 6.581376 7.769666 7.846563 6.840026 5.418895 13 C 5.440601 6.673628 6.875215 5.994675 4.570704 14 C 4.335627 5.469125 5.551361 4.626071 3.208990 15 H 3.639865 4.822649 5.076011 4.347970 3.017285 16 H 5.590839 6.892103 7.274217 6.547043 5.160448 17 H 7.487386 8.724016 8.872447 7.900670 6.473844 18 H 7.723280 8.731117 8.521620 7.331544 6.038352 19 H 6.468520 7.224488 6.753485 5.465336 4.359504 20 C 5.169063 5.418896 4.524701 3.143731 2.658676 21 C 5.535331 5.452590 4.319537 3.064881 3.194720 22 C 6.856295 6.651189 5.417060 4.272308 4.556200 23 C 7.835554 7.753529 6.562591 5.341367 5.410937 24 C 7.622994 7.763241 6.716087 5.392537 5.128695 25 C 6.452834 6.753734 5.854464 4.485618 3.962298 26 H 6.769058 7.235749 6.475389 5.118737 4.372107 27 H 8.526141 8.729404 7.716767 6.390338 6.041940 28 H 8.859138 8.704370 7.464815 6.303795 6.464740 29 H 7.246995 6.860704 5.559040 4.599895 5.140818 30 H 5.049829 4.797499 3.616866 2.526734 2.994452 31 H 3.758929 3.285953 2.006620 1.053672 2.200047 32 H 3.347222 2.147465 1.082632 2.118338 3.457458 33 H 2.160998 1.082579 2.160998 3.401819 4.033411 34 H 1.082632 2.147465 3.347222 3.798276 3.457458 6 7 8 9 10 6 C 0.000000 7 H 1.053672 0.000000 8 C 2.642059 2.937172 0.000000 9 C 3.143731 2.887585 1.534987 0.000000 10 C 4.485457 4.144996 2.642058 1.433542 0.000000 11 C 5.399724 4.831888 3.934039 2.511262 1.382725 12 C 5.357218 4.584734 4.485819 2.950831 2.413170 13 C 4.293037 3.452646 3.934039 2.511262 2.716770 14 C 3.080767 2.420679 2.642058 1.433543 2.327792 15 H 2.550035 1.829952 2.937172 2.200047 3.334716 16 H 4.626682 3.683935 4.760160 3.457457 3.798275 17 H 6.322153 5.480769 5.568398 4.033410 3.401819 18 H 6.395455 5.859899 4.760160 3.457458 2.118338 19 H 5.112410 4.925769 2.937172 2.200047 1.053672 20 C 4.008976 4.446476 1.534987 2.658676 3.208990 21 C 4.611377 5.264972 2.633535 3.951430 4.462207 22 C 5.979499 6.640629 3.928225 5.127965 5.420373 23 C 6.833005 7.374769 4.485739 5.426645 5.482039 24 C 6.477968 6.858099 3.939709 4.585034 4.521900 25 C 5.236159 5.534302 2.650478 3.223168 3.325746 26 H 5.482262 5.602625 2.951197 3.040019 2.950808 27 H 7.339081 7.633526 4.768709 5.179888 4.931111 28 H 7.892362 8.453011 5.568311 6.482711 6.454987 29 H 6.525049 7.275674 4.751458 6.034534 6.367966 30 H 4.323104 5.100612 2.923041 4.346736 5.005764 31 H 3.334717 4.300260 2.937172 4.446476 5.523847 32 H 3.798276 4.841548 4.760160 6.100997 7.333317 33 H 3.401819 4.165277 5.568398 6.473845 7.804913 34 H 2.118338 2.253600 4.760160 5.086233 6.367073 11 12 13 14 15 11 C 0.000000 12 C 1.383710 0.000000 13 C 2.349398 1.383709 0.000000 14 C 2.716770 2.413169 1.382725 0.000000 15 H 3.758928 3.285952 2.006620 1.053672 0.000000 16 H 3.347221 2.147464 1.082631 2.118337 2.253600 17 H 2.160998 1.082579 2.160998 3.401819 4.165277 18 H 1.082631 2.147465 3.347221 3.798276 4.841548 19 H 2.006619 3.285952 3.758928 3.334716 4.300259 20 C 4.570704 5.418895 5.128429 3.956932 4.359504 21 C 5.836717 6.747864 6.456367 5.240100 5.547538 22 C 6.744175 7.773013 7.612925 6.460532 6.823839 23 C 6.689931 7.785544 7.780817 6.759697 7.230655 24 C 5.631393 6.695887 6.757873 5.854528 6.404736 25 C 4.519138 5.485633 5.432302 4.479320 5.028123 26 H 3.939767 4.847846 4.891580 4.127440 4.759371 27 H 5.856567 6.923290 7.114782 6.362901 6.968863 28 H 7.607670 8.743344 8.801672 7.815335 8.298031 29 H 7.702482 8.732514 8.541235 7.351882 7.657761 30 H 6.381873 7.213013 6.813126 5.540372 5.727076 31 H 6.851088 7.377762 6.652856 5.278314 5.124444 32 H 8.562614 8.857469 7.916369 6.574648 6.119844 33 H 8.786491 8.724015 7.588073 6.439996 5.728623 34 H 7.063597 6.728946 5.527850 4.623871 3.834423 16 17 18 19 20 16 H 0.000000 17 H 2.506863 0.000000 18 H 4.269945 2.506862 0.000000 19 H 4.841547 4.165276 2.253600 0.000000 20 C 6.038351 6.473844 5.160448 3.017285 0.000000 21 C 7.351176 7.802368 6.339988 4.102748 1.433543 22 C 8.544503 8.792341 7.095055 4.871870 2.511262 23 C 8.743348 8.741580 6.910556 4.836150 2.950831 24 C 7.718812 7.611668 5.849364 3.933900 2.511262 25 C 6.382382 6.456568 4.921279 2.940910 1.433542 26 H 5.826802 5.753231 4.321388 2.695538 2.200047 27 H 8.064634 7.748529 5.947770 4.323438 3.457458 28 H 9.771480 9.666462 7.737743 5.744159 4.033410 29 H 9.457488 9.759095 8.042519 5.805475 3.457457 30 H 7.650533 8.279480 6.941801 4.731165 2.200047 31 H 7.294599 8.456580 7.620785 5.582084 2.887585 32 H 8.335136 9.896887 9.424942 7.546187 5.086233 33 H 7.715214 9.644748 9.756519 8.290685 6.473845 34 H 5.487634 7.534309 8.078299 7.077930 6.100997 21 22 23 24 25 21 C 0.000000 22 C 1.382725 0.000000 23 C 2.413169 1.383709 0.000000 24 C 2.716770 2.349398 1.383710 0.000000 25 C 2.327792 2.716770 2.413170 1.382725 0.000000 26 H 3.334716 3.758928 3.285952 2.006619 1.053672 27 H 3.798276 3.347221 2.147465 1.082631 2.118338 28 H 3.401819 2.160998 1.082579 2.160998 3.401819 29 H 2.118337 1.082631 2.147464 3.347221 3.798275 30 H 1.053672 2.006620 3.285952 3.758928 3.334716 31 H 2.406119 3.430148 4.565050 4.819859 4.141147 32 H 4.608853 5.502274 6.706236 7.051064 6.364371 33 H 6.423412 7.564306 8.706186 8.780376 7.807286 34 H 6.558769 7.898046 8.847861 8.564589 7.340953 26 27 28 29 30 26 H 0.000000 27 H 2.253600 0.000000 28 H 4.165276 2.506862 0.000000 29 H 4.841547 4.269945 2.506863 0.000000 30 H 4.300259 4.841548 4.165277 2.253600 0.000000 31 H 4.926481 5.848729 5.458264 3.656525 1.812409 32 H 7.081328 8.066805 7.506582 5.453193 3.815536 33 H 8.301666 9.753609 9.622701 7.681696 5.704101 34 H 7.564008 9.432221 9.885132 8.308047 6.093397 31 32 33 34 31 H 0.000000 32 H 2.253600 0.000000 33 H 4.165277 2.506863 0.000000 34 H 4.841548 4.269946 2.506863 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941832 3.815615 -0.038491 2 6 0 -0.275382 4.472613 -0.001138 3 6 0 -1.401810 3.669921 0.037584 4 6 0 -1.305202 2.290576 0.038529 5 6 0 -0.092206 1.527473 0.001625 6 6 0 1.016887 2.434929 -0.036847 7 1 0 2.023729 2.125903 -0.068434 8 6 0 0.003079 -0.004553 0.003062 9 6 0 1.376803 -0.688130 -0.039265 10 6 0 1.658441 -1.965029 -0.626848 11 6 0 2.891523 -2.589173 -0.670214 12 6 0 4.017625 -2.002225 -0.120632 13 6 0 3.834865 -0.763978 0.469278 14 6 0 2.593107 -0.156620 0.502165 15 1 0 2.657170 0.774737 0.990729 16 1 0 4.667878 -0.240613 0.921238 17 1 0 4.986470 -2.484331 -0.150483 18 1 0 2.953389 -3.557838 -1.149746 19 1 0 0.930509 -2.566039 -1.094958 20 6 0 -1.275359 -0.853003 0.046825 21 6 0 -2.541029 -0.461735 -0.500928 22 6 0 -3.706326 -1.205609 -0.475194 23 6 0 -3.751098 -2.457293 0.112966 24 6 0 -2.568827 -2.913849 0.668345 25 6 0 -1.413991 -2.154266 0.632095 26 1 0 -0.625306 -2.669704 1.103818 27 1 0 -2.523365 -3.883880 1.146953 28 1 0 -4.659378 -3.045864 0.137231 29 1 0 -4.590727 -0.779215 -0.931389 30 1 0 -2.707345 0.457002 -0.989279 31 1 0 -2.265995 1.859231 0.070811 32 1 0 -2.390767 4.109372 0.068211 33 1 0 -0.342584 5.553103 -0.002151 34 1 0 1.868718 4.374165 -0.070053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3715165 0.3636677 0.1894149 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1230.6078221348 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.15D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 8.89D-07 NBFU= 599 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -732.941155734 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.43048 -10.36074 -10.35819 -10.35810 -10.32481 Alpha occ. eigenvalues -- -10.32470 -10.32300 -10.32276 -10.32227 -10.32193 Alpha occ. eigenvalues -- -10.32175 -10.31763 -10.31756 -10.31049 -10.31046 Alpha occ. eigenvalues -- -10.30773 -10.30768 -10.30724 -10.30709 -1.01853 Alpha occ. eigenvalues -- -1.00260 -1.00115 -0.94812 -0.90039 -0.89881 Alpha occ. eigenvalues -- -0.89011 -0.88901 -0.88815 -0.83220 -0.76195 Alpha occ. eigenvalues -- -0.76142 -0.74852 -0.74334 -0.73102 -0.72110 Alpha occ. eigenvalues -- -0.66583 -0.66540 -0.65225 -0.61850 -0.61452 Alpha occ. eigenvalues -- -0.59432 -0.59271 -0.59195 -0.58621 -0.56683 Alpha occ. eigenvalues -- -0.56536 -0.55896 -0.55151 -0.54750 -0.52837 Alpha occ. eigenvalues -- -0.51581 -0.51103 -0.51042 -0.50089 -0.49698 Alpha occ. eigenvalues -- -0.47934 -0.47305 -0.47077 -0.44922 -0.40064 Alpha occ. eigenvalues -- -0.39752 -0.39707 -0.39517 -0.39306 Alpha virt. eigenvalues -- -0.28225 -0.16819 -0.16422 -0.15079 -0.14550 Alpha virt. eigenvalues -- -0.14058 -0.11110 -0.10798 -0.09305 -0.09137 Alpha virt. eigenvalues -- -0.07556 -0.07515 -0.07204 -0.06862 -0.06526 Alpha virt. eigenvalues -- -0.06028 -0.05387 -0.05079 -0.04701 -0.04566 Alpha virt. eigenvalues -- -0.03045 -0.02958 -0.02703 -0.02455 -0.01505 Alpha virt. eigenvalues -- -0.01107 -0.00843 -0.00705 -0.00424 -0.00352 Alpha virt. eigenvalues -- -0.00269 0.00413 0.01053 0.01234 0.01714 Alpha virt. eigenvalues -- 0.01813 0.02331 0.02595 0.02696 0.02775 Alpha virt. eigenvalues -- 0.03620 0.03872 0.04159 0.04533 0.04888 Alpha virt. eigenvalues -- 0.05067 0.05482 0.05817 0.06512 0.06617 Alpha virt. eigenvalues -- 0.06706 0.06899 0.07479 0.07879 0.08192 Alpha virt. eigenvalues -- 0.08420 0.08635 0.08942 0.09122 0.09227 Alpha virt. eigenvalues -- 0.09591 0.10054 0.10205 0.10569 0.10860 Alpha virt. eigenvalues -- 0.11138 0.11844 0.12041 0.12132 0.12198 Alpha virt. eigenvalues -- 0.12322 0.12489 0.13116 0.13140 0.13834 Alpha virt. eigenvalues -- 0.13974 0.13980 0.14177 0.14450 0.14624 Alpha virt. eigenvalues -- 0.15266 0.15420 0.16027 0.16195 0.16656 Alpha virt. eigenvalues -- 0.17085 0.17228 0.17524 0.17739 0.17836 Alpha virt. eigenvalues -- 0.18400 0.18867 0.19113 0.19608 0.19873 Alpha virt. eigenvalues -- 0.19994 0.20232 0.21029 0.21065 0.21656 Alpha virt. eigenvalues -- 0.21932 0.22211 0.22326 0.22787 0.22965 Alpha virt. eigenvalues -- 0.24609 0.24732 0.25719 0.26697 0.27052 Alpha virt. eigenvalues -- 0.28225 0.28459 0.31367 0.31676 0.32849 Alpha virt. eigenvalues -- 0.35568 0.35843 0.37062 0.37764 0.38686 Alpha virt. eigenvalues -- 0.38873 0.39064 0.39513 0.39607 0.39782 Alpha virt. eigenvalues -- 0.39933 0.40057 0.40565 0.40677 0.41770 Alpha virt. eigenvalues -- 0.42080 0.42827 0.43835 0.44134 0.44229 Alpha virt. eigenvalues -- 0.44377 0.45399 0.45481 0.45961 0.46266 Alpha virt. eigenvalues -- 0.46445 0.46835 0.47097 0.47421 0.48227 Alpha virt. eigenvalues -- 0.48841 0.49098 0.50302 0.50696 0.50823 Alpha virt. eigenvalues -- 0.51533 0.51640 0.52034 0.52498 0.53297 Alpha virt. eigenvalues -- 0.53539 0.54014 0.54277 0.54603 0.54999 Alpha virt. eigenvalues -- 0.55344 0.55885 0.56146 0.56453 0.56657 Alpha virt. eigenvalues -- 0.57085 0.57998 0.58851 0.58892 0.59421 Alpha virt. eigenvalues -- 0.59613 0.59741 0.60891 0.60927 0.61917 Alpha virt. eigenvalues -- 0.62072 0.63050 0.63850 0.65500 0.65807 Alpha virt. eigenvalues -- 0.66050 0.66347 0.66713 0.66819 0.67116 Alpha virt. eigenvalues -- 0.67562 0.67911 0.68412 0.68455 0.68619 Alpha virt. eigenvalues -- 0.68744 0.69267 0.69378 0.69599 0.69886 Alpha virt. eigenvalues -- 0.70756 0.70944 0.71631 0.72477 0.72759 Alpha virt. eigenvalues -- 0.72903 0.73274 0.74175 0.74545 0.74635 Alpha virt. eigenvalues -- 0.75198 0.76116 0.76408 0.78098 0.79297 Alpha virt. eigenvalues -- 0.79853 0.80828 0.81711 0.82884 0.83805 Alpha virt. eigenvalues -- 0.85658 0.85793 0.88729 0.90037 0.91212 Alpha virt. eigenvalues -- 0.92138 0.94142 0.94633 0.94939 0.95178 Alpha 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2.84445 Alpha virt. eigenvalues -- 2.86025 2.86568 2.92328 2.92632 2.92689 Alpha virt. eigenvalues -- 2.92765 2.93619 2.94670 2.96250 2.97464 Alpha virt. eigenvalues -- 2.97563 2.98622 2.99118 2.99486 3.01387 Alpha virt. eigenvalues -- 3.02679 3.03382 3.03644 3.05659 3.06211 Alpha virt. eigenvalues -- 3.09989 3.10284 3.10851 3.12220 3.13977 Alpha virt. eigenvalues -- 3.14427 3.15102 3.15435 3.15782 3.15799 Alpha virt. eigenvalues -- 3.16854 3.17639 3.18172 3.18783 3.20964 Alpha virt. eigenvalues -- 3.21316 3.21883 3.21981 3.22836 3.25089 Alpha virt. eigenvalues -- 3.25256 3.27159 3.27589 3.30461 3.31633 Alpha virt. eigenvalues -- 3.31730 3.31813 3.33790 3.35569 3.35958 Alpha virt. eigenvalues -- 3.36733 3.37020 3.37910 3.38874 3.39888 Alpha virt. eigenvalues -- 3.40535 3.40679 3.41781 3.41838 3.43675 Alpha virt. eigenvalues -- 3.44022 3.44188 3.44757 3.44997 3.45522 Alpha virt. eigenvalues -- 3.46070 3.46702 3.47403 3.48099 3.48804 Alpha virt. eigenvalues -- 3.49609 3.51426 3.51499 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23.81868 23.89674 23.89954 23.90234 Alpha virt. eigenvalues -- 23.91579 23.92225 23.94776 23.96325 23.96538 Alpha virt. eigenvalues -- 24.00353 24.00702 24.02968 24.06615 24.10078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.234950 0.489012 -0.383631 -0.075974 -0.862877 -0.811434 2 C 0.489012 5.266588 0.492576 0.010723 -0.258636 0.012388 3 C -0.383631 0.492576 7.236291 -0.821778 -0.867555 -0.072216 4 C -0.075974 0.010723 -0.821778 7.192647 0.779785 -0.683369 5 C -0.862877 -0.258636 -0.867555 0.779785 7.860443 0.762925 6 C -0.811434 0.012388 -0.072216 -0.683369 0.762925 7.177061 7 H -0.128664 0.006182 0.002259 -0.000661 -0.002152 0.477238 8 C -0.131650 -0.234803 -0.135305 -0.393956 2.177812 -0.397267 9 C 0.089194 -0.004447 0.028484 -0.616128 -1.621759 0.477619 10 C 0.025963 0.025360 -0.104135 -0.057334 0.090917 0.072437 11 C -0.039119 0.003680 -0.020504 -0.003164 0.305170 0.008470 12 C 0.049228 -0.000980 0.003943 -0.021300 -0.149988 0.033491 13 C -0.049812 -0.005272 0.009299 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-0.008326 0.008534 -0.007798 0.433689 22 C -1.505834 0.001410 0.022139 -0.053805 0.390317 -0.073016 23 C 0.970751 0.022821 -0.067126 0.427118 -0.054213 0.003617 24 C -1.355999 -0.112785 0.427854 -0.063343 0.013637 0.013594 25 C 12.751201 0.504666 -0.053696 0.024254 -0.003642 -0.012085 26 H 0.504666 0.547514 -0.007626 -0.000362 0.000080 -0.000469 27 H -0.053696 -0.007626 0.544553 -0.003883 -0.000375 0.000096 28 H 0.024254 -0.000362 -0.003883 0.530867 -0.003874 -0.000388 29 H -0.003642 0.000080 -0.000375 -0.003874 0.547249 -0.008648 30 H -0.012085 -0.000469 0.000096 -0.000388 -0.008648 0.578806 31 H -0.025765 -0.000002 -0.000000 0.000007 -0.000073 0.001857 32 H -0.000033 0.000000 -0.000000 -0.000000 0.000002 -0.000062 33 H 0.000096 0.000000 0.000000 -0.000000 -0.000000 0.000004 34 H -0.000014 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 31 32 33 34 1 C 0.002172 0.007871 -0.041600 0.382894 2 C 0.006175 -0.053352 0.412609 -0.053382 3 C -0.131732 0.383541 -0.041623 0.007910 4 C 0.480323 -0.020794 0.001870 0.006881 5 C 0.001282 0.017645 0.011653 0.017675 6 C -0.000617 0.006775 0.001968 -0.020089 7 H -0.000527 0.000107 -0.000414 -0.007974 8 C 0.026947 0.005461 0.001152 0.005328 9 C -0.010189 0.000885 0.001130 -0.001590 10 C 0.006235 -0.000016 0.000094 -0.000037 11 C -0.000333 0.000006 0.000001 -0.000018 12 C 0.000117 -0.000001 -0.000001 -0.000012 13 C 0.000011 -0.000022 -0.000079 0.000423 14 C -0.002803 -0.000218 -0.000477 0.001133 15 H -0.000006 -0.000001 0.000003 -0.000059 16 H 0.000000 -0.000000 -0.000000 0.000002 17 H -0.000000 0.000000 -0.000000 -0.000000 18 H 0.000000 -0.000000 0.000000 -0.000000 19 H 0.000006 -0.000000 0.000000 0.000000 20 C -0.018200 -0.001499 0.001141 0.000865 21 C -0.008425 0.001145 -0.000487 -0.000235 22 C -0.009139 0.000364 -0.000084 -0.000023 23 C -0.006890 -0.000015 -0.000002 -0.000001 24 C 0.006012 -0.000018 0.000001 0.000006 25 C -0.025765 -0.000033 0.000096 -0.000014 26 H -0.000002 0.000000 0.000000 -0.000000 27 H -0.000000 -0.000000 0.000000 -0.000000 28 H 0.000007 -0.000000 -0.000000 0.000000 29 H -0.000073 0.000002 -0.000000 -0.000000 30 H 0.001857 -0.000062 0.000004 -0.000001 31 H 0.587946 -0.007958 -0.000414 0.000107 32 H -0.007958 0.546042 -0.003928 -0.000373 33 H -0.000414 -0.003928 0.529011 -0.003928 34 H 0.000107 -0.000373 -0.003928 0.546028 Mulliken charges: 1 1 C -0.133306 2 C 0.012417 3 C -0.127684 4 C -0.157673 5 C 0.312519 6 C -0.156912 7 H 0.103780 8 C 0.145386 9 C 1.343543 10 C -0.631385 11 C -0.237335 12 C -0.064536 13 C -0.132438 14 C -0.607073 15 H 0.103776 16 H 0.117705 17 H 0.130071 18 H 0.119532 19 H 0.123164 20 C 1.334792 21 C -0.595953 22 C -0.138573 23 C -0.062252 24 C -0.234017 25 C -0.634736 26 H 0.123180 27 H 0.119694 28 H 0.130083 29 H 0.117543 30 H 0.103577 31 H 0.103875 32 H 0.118447 33 H 0.132303 34 H 0.118485 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014821 2 C 0.144720 3 C -0.009237 4 C -0.053797 5 C 0.312519 6 C -0.053132 8 C 0.145386 9 C 1.343543 10 C -0.508221 11 C -0.117802 12 C 0.065535 13 C -0.014733 14 C -0.503297 20 C 1.334792 21 C -0.492377 22 C -0.021031 23 C 0.067831 24 C -0.114323 25 C -0.511556 Electronic spatial extent (au): = 5504.3358 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0206 Y= 0.2786 Z= -0.0036 Tot= 0.2794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7270 YY= -58.7132 ZZ= -112.0931 XY= 0.0165 XZ= 2.2675 YZ= 0.1240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.4508 YY= 17.4646 ZZ= -35.9153 XY= 0.0165 XZ= 2.2675 YZ= 0.1240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.4403 YYY= 76.2513 ZZZ= -0.0073 XYY= -12.1434 XXY= -61.5455 XXZ= -1.9648 XZZ= 0.4862 YZZ= -8.7414 YYZ= 1.7988 XYZ= 15.6883 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2777.5254 YYYY= -2702.1518 ZZZZ= -254.5229 XXXY= -3.5109 XXXZ= 86.1561 YYYX= 2.3184 YYYZ= -11.4911 ZZZX= 4.5466 ZZZY= 0.2180 XXYY= -897.0497 XXZZ= -683.5733 YYZZ= -673.7456 XXYZ= 12.8775 YYXZ= -61.5498 ZZXY= 0.3565 N-N= 1.230607822135D+03 E-N=-4.142855012060D+03 KE= 7.294762938377D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530752 0.001156017 -0.001336614 2 6 0.000678621 -0.000015867 -0.000433494 3 6 0.000959357 -0.001162951 0.001044311 4 6 0.007989329 0.002529637 -0.000444319 5 6 0.000976011 0.000004039 -0.000443486 6 6 0.004200687 -0.002375937 -0.007177495 7 1 0.007428941 -0.004391663 -0.019472800 8 6 -0.003118424 0.000476380 0.001277140 9 6 -0.000167316 0.004364907 -0.004338354 10 6 0.005554264 0.003295377 0.013131483 11 6 -0.000149186 -0.000270874 -0.001957928 12 6 0.000880486 -0.000753310 0.001197761 13 6 -0.000942696 0.000188214 -0.000027349 14 6 -0.003205080 -0.000716297 0.007904571 15 1 -0.008484059 0.011791166 0.018267412 16 1 0.000316619 0.000624294 0.000075737 17 1 0.000068136 0.000057448 0.000099285 18 1 -0.000238935 -0.000460121 0.000234919 19 1 0.014216440 -0.009754809 0.021716720 20 6 0.002773315 -0.005431702 0.003872592 21 6 -0.007584105 0.000671421 -0.000587066 22 6 -0.000286421 -0.000210957 0.000931065 23 6 -0.000715360 0.000695016 -0.001202998 24 6 0.001539618 0.000208153 0.000970351 25 6 -0.009715175 -0.003060566 -0.011354437 26 1 -0.012907819 0.009913139 -0.022498241 27 1 -0.000342662 0.000465871 0.000089805 28 1 -0.000055125 -0.000050060 -0.000106936 29 1 0.000110078 -0.000633237 -0.000307870 30 1 -0.019799242 -0.011794545 -0.000937367 31 1 0.020374085 0.004627648 0.001926045 32 1 0.000045404 0.000139085 -0.000091300 33 1 0.000024501 0.000003670 -0.000018974 34 1 0.000106463 -0.000128583 -0.000002166 ------------------------------------------------------------------- Cartesian Forces: Max 0.022498241 RMS 0.006538422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056533785 RMS 0.012588524 Search for a local minimum. Step number 1 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00303 0.00303 0.00303 0.00303 0.01189 Eigenvalues --- 0.01189 0.01189 0.01759 0.01759 0.01759 Eigenvalues --- 0.01904 0.01904 0.01904 0.01956 0.01956 Eigenvalues --- 0.01956 0.02182 0.02182 0.02182 0.02304 Eigenvalues --- 0.02304 0.02304 0.02308 0.02308 0.02308 Eigenvalues --- 0.02311 0.02311 0.02311 0.02312 0.02312 Eigenvalues --- 0.02312 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.23394 0.23394 0.23394 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28968 0.28968 0.28968 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35678 0.35678 0.35684 Eigenvalues --- 0.35684 0.35685 0.38843 0.38843 0.38843 Eigenvalues --- 0.39097 0.39097 0.39097 0.39372 0.39372 Eigenvalues --- 0.39372 0.39372 0.39372 0.39372 0.44999 Eigenvalues --- 0.44999 0.44999 0.46724 0.46724 0.46724 Eigenvalues --- 0.48470 0.48470 0.48470 0.48607 0.48607 Eigenvalues --- 0.48607 RFO step: Lambda=-8.59839158D-02 EMin= 3.03130267D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.14794302 RMS(Int)= 0.00280645 Iteration 2 RMS(Cart)= 0.00604282 RMS(Int)= 0.00016763 Iteration 3 RMS(Cart)= 0.00001277 RMS(Int)= 0.00016743 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61483 0.01068 0.00000 0.01217 0.01205 2.62688 R2 2.61297 -0.00089 0.00000 -0.00098 -0.00098 2.61199 R3 2.04588 -0.00009 0.00000 -0.00013 -0.00013 2.04575 R4 2.61483 0.01073 0.00000 0.01222 0.01211 2.62694 R5 2.04578 -0.00003 0.00000 -0.00004 -0.00004 2.04573 R6 2.61297 -0.00083 0.00000 -0.00091 -0.00091 2.61207 R7 2.04588 -0.00009 0.00000 -0.00013 -0.00013 2.04575 R8 2.70900 -0.01021 0.00000 -0.01351 -0.01340 2.69561 R9 1.99115 0.01734 0.00000 0.02275 0.02275 2.01390 R10 2.70900 -0.01041 0.00000 -0.01377 -0.01366 2.69534 R11 2.90071 -0.04985 0.00000 -0.08351 -0.08351 2.81719 R12 1.99115 0.01764 0.00000 0.02314 0.02314 2.01430 R13 2.90071 -0.05653 0.00000 -0.09471 -0.09471 2.80599 R14 2.90071 -0.05611 0.00000 -0.09400 -0.09400 2.80671 R15 2.70900 -0.01597 0.00000 -0.02107 -0.02091 2.68809 R16 2.70900 -0.01316 0.00000 -0.01738 -0.01720 2.69180 R17 2.61297 0.00031 0.00000 0.00028 0.00026 2.61323 R18 1.99115 0.02331 0.00000 0.03058 0.03058 2.02173 R19 2.61483 0.01109 0.00000 0.01269 0.01251 2.62734 R20 2.04588 -0.00009 0.00000 -0.00013 -0.00013 2.04575 R21 2.61483 0.01274 0.00000 0.01458 0.01442 2.62925 R22 2.04578 -0.00010 0.00000 -0.00014 -0.00014 2.04563 R23 2.61297 -0.00015 0.00000 -0.00011 -0.00009 2.61288 R24 2.04588 -0.00000 0.00000 -0.00001 -0.00001 2.04587 R25 1.99115 0.01921 0.00000 0.02520 0.02520 2.01635 R26 2.70900 -0.01275 0.00000 -0.01684 -0.01666 2.69234 R27 2.70900 -0.01620 0.00000 -0.02136 -0.02120 2.68780 R28 2.61297 -0.00006 0.00000 0.00000 0.00002 2.61299 R29 1.99115 0.01886 0.00000 0.02475 0.02475 2.01590 R30 2.61483 0.01255 0.00000 0.01437 0.01421 2.62904 R31 2.04588 0.00001 0.00000 0.00002 0.00002 2.04589 R32 2.61483 0.01112 0.00000 0.01272 0.01254 2.62737 R33 2.04578 -0.00010 0.00000 -0.00014 -0.00014 2.04564 R34 2.61297 0.00024 0.00000 0.00019 0.00017 2.61314 R35 2.04588 -0.00010 0.00000 -0.00014 -0.00014 2.04573 R36 1.99115 0.02335 0.00000 0.03064 0.03064 2.02179 A1 2.11979 -0.00377 0.00000 -0.00606 -0.00618 2.11361 A2 2.10476 0.00194 0.00000 0.00318 0.00323 2.10799 A3 2.05864 0.00183 0.00000 0.00288 0.00294 2.06158 A4 2.02799 0.00870 0.00000 0.02037 0.02014 2.04813 A5 2.12760 -0.00435 0.00000 -0.01020 -0.01008 2.11752 A6 2.12760 -0.00435 0.00000 -0.01018 -0.01006 2.11754 A7 2.11979 -0.00371 0.00000 -0.00590 -0.00601 2.11378 A8 2.10476 0.00191 0.00000 0.00308 0.00314 2.10790 A9 2.05864 0.00180 0.00000 0.00281 0.00287 2.06150 A10 2.20200 -0.01654 0.00000 -0.03376 -0.03366 2.16835 A11 1.92270 0.01909 0.00000 0.04457 0.04448 1.96718 A12 2.15848 -0.00255 0.00000 -0.01081 -0.01090 2.14759 A13 1.89480 0.03170 0.00000 0.05881 0.05906 1.95387 A14 2.19419 -0.01462 0.00000 -0.02709 -0.02722 2.16697 A15 2.19419 -0.01709 0.00000 -0.03172 -0.03185 2.16234 A16 2.20200 -0.01639 0.00000 -0.03347 -0.03337 2.16863 A17 1.92270 0.01924 0.00000 0.04500 0.04492 1.96762 A18 2.15848 -0.00286 0.00000 -0.01154 -0.01162 2.14687 A19 2.09440 0.01479 0.00000 0.02770 0.02770 2.12209 A20 2.09440 0.01764 0.00000 0.03304 0.03304 2.12744 A21 2.09439 -0.03243 0.00000 -0.06074 -0.06074 2.03365 A22 2.19419 -0.03453 0.00000 -0.06427 -0.06448 2.12971 A23 2.19419 -0.00359 0.00000 -0.00631 -0.00653 2.18766 A24 1.89481 0.03812 0.00000 0.07058 0.07092 1.96573 A25 2.20200 -0.01874 0.00000 -0.03848 -0.03834 2.16366 A26 2.15848 -0.00549 0.00000 -0.01879 -0.01888 2.13961 A27 1.92270 0.02423 0.00000 0.05727 0.05717 1.97987 A28 2.11979 -0.00475 0.00000 -0.00783 -0.00802 2.11176 A29 2.05864 0.00216 0.00000 0.00337 0.00346 2.06210 A30 2.10476 0.00259 0.00000 0.00446 0.00456 2.10932 A31 2.02799 0.00982 0.00000 0.02331 0.02295 2.05094 A32 2.12760 -0.00494 0.00000 -0.01173 -0.01155 2.11604 A33 2.12760 -0.00488 0.00000 -0.01158 -0.01141 2.11619 A34 2.11979 -0.00398 0.00000 -0.00590 -0.00605 2.11374 A35 2.10476 0.00209 0.00000 0.00320 0.00327 2.10803 A36 2.05864 0.00189 0.00000 0.00270 0.00278 2.06141 A37 2.20200 -0.02046 0.00000 -0.04168 -0.04151 2.16049 A38 2.15848 -0.00170 0.00000 -0.00967 -0.00981 2.14867 A39 1.92270 0.02216 0.00000 0.05136 0.05121 1.97391 A40 2.18166 -0.00084 0.00000 -0.00117 -0.00141 2.18026 A41 2.20672 -0.03700 0.00000 -0.06890 -0.06912 2.13760 A42 1.89481 0.03785 0.00000 0.07008 0.07041 1.96522 A43 2.20200 -0.02030 0.00000 -0.04133 -0.04116 2.16084 A44 2.15848 -0.00165 0.00000 -0.00954 -0.00968 2.14880 A45 1.92270 0.02196 0.00000 0.05087 0.05072 1.97342 A46 2.11979 -0.00406 0.00000 -0.00604 -0.00618 2.11360 A47 2.05864 0.00197 0.00000 0.00286 0.00293 2.06157 A48 2.10476 0.00209 0.00000 0.00318 0.00324 2.10800 A49 2.02799 0.00974 0.00000 0.02314 0.02278 2.05077 A50 2.12760 -0.00484 0.00000 -0.01148 -0.01131 2.11629 A51 2.12760 -0.00491 0.00000 -0.01165 -0.01148 2.11612 A52 2.11979 -0.00462 0.00000 -0.00759 -0.00779 2.11200 A53 2.10476 0.00255 0.00000 0.00442 0.00452 2.10928 A54 2.05864 0.00206 0.00000 0.00317 0.00327 2.06190 A55 2.20200 -0.01861 0.00000 -0.03825 -0.03812 2.16389 A56 2.15848 -0.00555 0.00000 -0.01890 -0.01898 2.13950 A57 1.92270 0.02417 0.00000 0.05715 0.05706 1.97975 D1 0.00000 0.00003 0.00000 0.00014 0.00012 0.00012 D2 3.14159 -0.00002 0.00000 -0.00014 -0.00016 3.14144 D3 3.14159 -0.00050 0.00000 -0.00295 -0.00300 3.13860 D4 -0.00000 -0.00054 0.00000 -0.00323 -0.00327 -0.00327 D5 -0.00000 0.00004 0.00000 0.00033 0.00036 0.00036 D6 3.14159 -0.00191 0.00000 -0.01136 -0.01152 3.13007 D7 3.14159 0.00055 0.00000 0.00335 0.00340 -3.13819 D8 0.00000 -0.00139 0.00000 -0.00834 -0.00848 -0.00848 D9 -0.00000 -0.00004 0.00000 -0.00028 -0.00030 -0.00030 D10 3.14159 -0.00061 0.00000 -0.00361 -0.00365 3.13795 D11 3.14159 0.00001 0.00000 -0.00001 -0.00002 3.14157 D12 -0.00000 -0.00056 0.00000 -0.00333 -0.00337 -0.00337 D13 -0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00002 D14 3.14159 -0.00203 0.00000 -0.01212 -0.01228 3.12931 D15 3.14159 0.00053 0.00000 0.00322 0.00328 -3.13832 D16 0.00000 -0.00148 0.00000 -0.00888 -0.00902 -0.00902 D17 -0.00000 0.00007 0.00000 0.00042 0.00041 0.00041 D18 3.14159 -0.00006 0.00000 -0.00045 -0.00047 3.14112 D19 3.14159 0.00235 0.00000 0.01407 0.01394 -3.12765 D20 -0.00000 0.00221 0.00000 0.01320 0.01306 0.01306 D21 0.00000 -0.00008 0.00000 -0.00057 -0.00060 -0.00060 D22 3.14159 0.00211 0.00000 0.01262 0.01247 -3.12912 D23 3.14159 0.00005 0.00000 0.00029 0.00028 -3.14131 D24 -0.00000 0.00224 0.00000 0.01348 0.01335 0.01335 D25 3.14159 0.01098 0.00000 0.07758 0.07758 -3.06401 D26 -0.00000 0.01086 0.00000 0.07674 0.07672 0.07672 D27 -0.00000 0.01082 0.00000 0.07657 0.07660 0.07660 D28 3.14159 0.01070 0.00000 0.07573 0.07573 -3.06586 D29 -2.61799 0.00309 0.00000 0.02274 0.02298 -2.59501 D30 0.52360 0.00565 0.00000 0.03909 0.03886 0.56246 D31 0.52360 0.00321 0.00000 0.02358 0.02380 0.54740 D32 -2.61799 0.00577 0.00000 0.03993 0.03969 -2.57831 D33 0.52360 0.00638 0.00000 0.04417 0.04390 0.56750 D34 -2.61799 0.00356 0.00000 0.02615 0.02640 -2.59160 D35 -2.61799 0.00626 0.00000 0.04333 0.04308 -2.57491 D36 0.52360 0.00345 0.00000 0.02531 0.02557 0.54917 D37 3.14159 0.00040 0.00000 0.00289 0.00273 -3.13886 D38 0.00000 0.00220 0.00000 0.01373 0.01346 0.01346 D39 0.00000 -0.00179 0.00000 -0.01111 -0.01130 -0.01130 D40 3.14159 0.00001 0.00000 -0.00027 -0.00058 3.14101 D41 3.14159 -0.00115 0.00000 -0.00737 -0.00777 3.13382 D42 -0.00000 0.00176 0.00000 0.01001 0.00950 0.00950 D43 -0.00000 0.00103 0.00000 0.00664 0.00682 0.00682 D44 3.14159 0.00395 0.00000 0.02401 0.02409 -3.11750 D45 0.00000 0.00129 0.00000 0.00788 0.00776 0.00776 D46 3.14159 0.00119 0.00000 0.00722 0.00718 -3.13441 D47 -3.14159 -0.00030 0.00000 -0.00173 -0.00208 3.13951 D48 0.00000 -0.00040 0.00000 -0.00239 -0.00267 -0.00267 D49 -0.00000 0.00021 0.00000 0.00139 0.00128 0.00128 D50 3.14159 -0.00056 0.00000 -0.00333 -0.00337 3.13822 D51 3.14159 0.00031 0.00000 0.00206 0.00188 -3.13971 D52 -0.00000 -0.00046 0.00000 -0.00265 -0.00277 -0.00277 D53 -0.00000 -0.00092 0.00000 -0.00558 -0.00559 -0.00559 D54 -3.14159 -0.00149 0.00000 -0.00900 -0.00903 3.13256 D55 3.14159 -0.00015 0.00000 -0.00087 -0.00094 3.14065 D56 0.00000 -0.00072 0.00000 -0.00428 -0.00438 -0.00438 D57 0.00000 0.00024 0.00000 0.00120 0.00127 0.00127 D58 3.14159 -0.00235 0.00000 -0.01420 -0.01445 3.12714 D59 3.14159 0.00079 0.00000 0.00453 0.00463 -3.13697 D60 -0.00000 -0.00180 0.00000 -0.01087 -0.01110 -0.01110 D61 3.14159 -0.00126 0.00000 -0.00803 -0.00853 3.13306 D62 0.00000 0.00180 0.00000 0.01016 0.00957 0.00957 D63 -0.00000 0.00113 0.00000 0.00726 0.00746 0.00746 D64 3.14159 0.00419 0.00000 0.02545 0.02556 -3.11603 D65 3.14159 0.00053 0.00000 0.00373 0.00350 -3.13809 D66 -0.00000 0.00234 0.00000 0.01468 0.01436 0.01436 D67 0.00000 -0.00190 0.00000 -0.01184 -0.01204 -0.01204 D68 3.14159 -0.00009 0.00000 -0.00089 -0.00119 3.14040 D69 0.00000 0.00022 0.00000 0.00108 0.00114 0.00114 D70 3.14159 0.00080 0.00000 0.00459 0.00469 -3.13691 D71 3.14159 -0.00249 0.00000 -0.01505 -0.01533 3.12626 D72 -0.00000 -0.00191 0.00000 -0.01154 -0.01179 -0.01179 D73 -0.00000 -0.00098 0.00000 -0.00594 -0.00594 -0.00594 D74 3.14159 -0.00015 0.00000 -0.00086 -0.00093 3.14067 D75 3.14159 -0.00157 0.00000 -0.00954 -0.00958 3.13202 D76 0.00000 -0.00075 0.00000 -0.00446 -0.00457 -0.00457 D77 0.00000 0.00025 0.00000 0.00164 0.00153 0.00153 D78 3.14159 0.00037 0.00000 0.00242 0.00222 -3.13937 D79 -3.14159 -0.00057 0.00000 -0.00344 -0.00348 3.13812 D80 -0.00000 -0.00046 0.00000 -0.00266 -0.00279 -0.00279 D81 -0.00000 0.00134 0.00000 0.00823 0.00809 0.00809 D82 -3.14159 -0.00026 0.00000 -0.00149 -0.00188 3.13972 D83 3.14159 0.00123 0.00000 0.00747 0.00742 -3.13417 D84 0.00000 -0.00038 0.00000 -0.00225 -0.00254 -0.00254 Item Value Threshold Converged? Maximum Force 0.056534 0.000450 NO RMS Force 0.012589 0.000300 NO Maximum Displacement 0.580480 0.001800 NO RMS Displacement 0.150701 0.001200 NO Predicted change in Energy=-4.255892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001820 -0.071295 -0.020904 2 6 0 0.004646 0.002818 1.367191 3 6 0 1.241717 0.075642 1.997092 4 6 0 2.415812 0.073731 1.267640 5 6 0 2.476284 -0.000498 -0.155597 6 6 0 1.177781 -0.072337 -0.741343 7 1 0 1.018283 -0.144714 -1.792774 8 6 0 3.743641 -0.001851 -0.940627 9 6 0 3.738857 0.016759 -2.425370 10 6 0 4.761172 -0.609606 -3.190865 11 6 0 4.798265 -0.614373 -4.573221 12 6 0 3.811139 0.021009 -5.318133 13 6 0 2.790744 0.659789 -4.620585 14 6 0 2.758792 0.655250 -3.238283 15 1 0 1.929813 1.194013 -2.836991 16 1 0 1.999614 1.178103 -5.147412 17 1 0 3.837930 0.022398 -6.400303 18 1 0 5.618230 -1.126514 -5.060370 19 1 0 5.577479 -1.135199 -2.741448 20 6 0 5.074695 -0.020728 -0.281923 21 6 0 5.363341 -0.665714 0.955220 22 6 0 6.614687 -0.676941 1.543409 23 6 0 7.696156 -0.039076 0.944185 24 6 0 7.471765 0.601898 -0.269017 25 6 0 6.218132 0.603667 -0.852607 26 1 0 6.182086 1.133028 -1.781654 27 1 0 8.275174 1.113443 -0.783585 28 1 0 8.676655 -0.045572 1.402875 29 1 0 6.731649 -1.199887 2.484130 30 1 0 4.633268 -1.205256 1.515470 31 1 0 3.282759 0.146177 1.883182 32 1 0 1.311269 0.138671 3.075581 33 1 0 -0.917025 0.004039 1.935035 34 1 0 -0.933907 -0.132820 -0.568054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390087 0.000000 3 C 2.374928 1.390116 0.000000 4 C 2.743415 2.414262 1.382246 0.000000 5 C 2.482771 2.903082 2.482745 1.426454 0.000000 6 C 1.382205 2.414085 2.743175 2.364333 1.426313 7 H 2.045855 3.321837 3.802836 3.371489 2.197023 8 C 3.857355 4.393873 3.859510 2.577845 1.490794 9 C 4.447682 5.322409 5.079109 3.923266 2.597356 10 C 5.746696 6.616303 6.306427 5.083889 3.847671 11 C 6.637721 7.658211 7.502944 6.345489 5.028304 12 C 6.527466 7.693067 7.753543 6.732171 5.332361 13 C 5.430466 6.636822 6.821610 5.929185 4.524487 14 C 4.301206 5.405680 5.481479 4.556221 3.164296 15 H 3.641779 4.774972 5.009250 4.282432 2.985860 16 H 5.643386 6.913843 7.268683 6.522710 5.151167 17 H 7.446421 8.661894 8.789733 7.798873 6.391476 18 H 7.621985 8.608208 8.390876 7.193037 5.932666 19 H 6.297764 7.016585 6.535957 5.246946 4.194232 20 C 5.083473 5.331560 4.460372 3.078917 2.601559 21 C 5.485535 5.415927 4.315424 3.054883 3.164099 22 C 6.825837 6.647238 5.444356 4.274355 4.524443 23 C 7.758303 7.703247 6.540761 5.291444 5.334611 24 C 7.507944 7.667720 6.650240 5.310643 5.032949 25 C 6.311506 6.625400 5.758846 4.385649 3.853864 26 H 6.541508 7.025195 6.309059 4.960355 4.202608 27 H 8.396065 8.617480 7.634050 6.294493 5.938212 28 H 8.794528 8.672217 7.459630 6.263439 6.393392 29 H 7.272449 6.924350 5.657166 4.661372 5.149255 30 H 5.013019 4.785977 3.657223 2.571836 2.982699 31 H 3.802801 3.321569 2.045435 1.065709 2.197393 32 H 3.369942 2.155067 1.082565 2.119642 3.437606 33 H 2.160781 1.082556 2.160821 3.399718 3.985638 34 H 1.082564 2.155099 3.369981 3.825318 3.437591 6 7 8 9 10 6 C 0.000000 7 H 1.065920 0.000000 8 C 2.574553 2.859045 0.000000 9 C 3.066431 2.797816 1.484868 0.000000 10 C 4.373729 4.022437 2.543286 1.422477 0.000000 11 C 5.299529 4.715902 3.831861 2.476679 1.382863 12 C 5.281127 4.500630 4.378086 2.893669 2.413609 13 C 4.264526 3.432981 3.858480 2.476161 2.745551 14 C 3.043632 2.399753 2.584750 1.424439 2.368888 15 H 2.561433 1.927036 2.883792 2.197271 3.375627 16 H 4.653220 3.737171 4.704355 3.432666 3.827555 17 H 6.253736 5.404411 5.460545 3.976172 3.398868 18 H 6.283540 5.727183 4.663822 3.432541 2.120564 19 H 4.948479 4.761020 2.808986 2.192589 1.069851 20 C 3.924242 4.330418 1.485245 2.525913 2.984462 21 C 4.555143 5.167439 2.580383 3.812231 4.189960 22 C 5.928372 6.537057 3.856046 4.950033 5.084624 23 C 6.732854 7.217762 4.379073 5.197811 5.102771 24 C 6.347592 6.672832 3.835946 4.350500 4.165603 25 C 5.086699 5.336892 2.549021 2.994136 3.010351 26 H 5.251497 5.319549 2.818030 2.762208 2.653609 27 H 7.195891 7.433968 4.669404 4.947357 4.594790 28 H 7.799455 8.298955 5.461551 6.248295 6.062308 29 H 6.520774 7.214419 4.700260 5.877093 6.036288 30 H 4.279849 5.013716 2.876114 4.221791 4.745603 31 H 3.371470 4.327253 2.864999 4.334558 5.338807 32 H 3.825081 4.885389 4.697457 6.014026 7.192363 33 H 3.399565 4.202869 5.476429 6.378913 7.674199 34 H 2.119649 2.304588 4.694189 5.030578 6.288114 11 12 13 14 15 11 C 0.000000 12 C 1.390331 0.000000 13 C 2.378207 1.391337 0.000000 14 C 2.748354 2.415672 1.382678 0.000000 15 H 3.809563 3.327370 2.051294 1.067009 0.000000 16 H 3.372701 2.156302 1.082628 2.120023 2.311530 17 H 2.160081 1.082503 2.161079 3.400502 4.208419 18 H 1.082564 2.156113 3.373272 3.830282 4.892103 19 H 2.057627 3.331078 3.810384 3.376026 4.328952 20 C 4.340976 5.192468 4.950103 3.815812 4.230160 21 C 5.557482 6.498913 6.282102 5.110194 5.443212 22 C 6.380946 7.444983 7.375921 6.285479 6.681049 23 C 6.258635 7.369776 7.451050 6.507894 7.004892 24 C 5.210863 6.263480 6.391514 5.570592 6.136637 25 C 4.164447 5.106273 5.093898 4.202516 4.761929 26 H 3.572284 4.400529 4.447997 3.750863 4.381698 27 H 5.425457 6.456248 6.708750 6.055241 6.669825 28 H 7.146969 8.297567 8.451245 7.553317 8.064298 29 H 7.340777 8.419933 8.334632 7.209101 7.556633 30 H 6.119521 6.991263 6.672665 5.438135 5.657657 31 H 6.675353 7.221758 6.542542 5.173307 5.020802 32 H 8.439810 8.758860 7.854385 6.498235 6.037785 33 H 8.683569 8.658191 7.560008 6.379572 5.682672 34 H 7.009354 6.715830 5.560958 4.624630 3.887088 16 17 18 19 20 16 H 0.000000 17 H 2.506950 0.000000 18 H 4.291062 2.506968 0.000000 19 H 4.892969 4.213465 2.319296 0.000000 20 C 5.879312 6.242278 4.934749 2.746653 0.000000 21 C 7.208080 7.543480 6.038594 3.732509 1.424726 22 C 8.337096 8.444053 6.693650 4.432359 2.476697 23 C 8.428503 8.296457 6.446316 4.390236 2.894086 24 C 7.353583 7.150752 5.420338 3.566334 2.476645 25 C 6.047414 6.064666 4.588973 2.646094 1.422321 26 H 5.368745 5.297215 4.021621 2.536061 2.192410 27 H 7.643940 7.240651 5.510684 4.020842 3.432357 28 H 9.433266 9.181910 7.231592 5.288439 3.976590 29 H 9.289102 9.423415 7.626570 5.351912 3.433214 30 H 7.550532 8.049793 6.649664 4.360940 2.197404 31 H 7.220843 8.302992 7.435528 5.319292 2.815417 32 H 8.316961 9.807646 9.292163 7.325375 5.045950 33 H 7.748952 9.596239 9.639678 8.083684 6.388758 34 H 5.594155 7.537218 8.006174 6.937330 6.016456 21 22 23 24 25 21 C 0.000000 22 C 1.382737 0.000000 23 C 2.415538 1.391228 0.000000 24 C 2.747917 2.378003 1.390345 0.000000 25 C 2.368593 2.745561 2.413739 1.382814 0.000000 26 H 3.375839 3.810404 3.331131 2.057533 1.069884 27 H 3.829832 3.373069 2.156097 1.082555 2.120390 28 H 3.400444 2.161038 1.082505 2.160139 3.398976 29 H 2.120183 1.082640 2.156197 3.372539 3.827574 30 H 1.066767 2.050834 3.326804 3.808840 3.375172 31 H 2.418491 3.448872 4.515983 4.731534 4.038596 32 H 4.643517 5.580235 6.733589 7.025142 6.302713 33 H 6.391526 7.572569 8.670094 8.694083 7.683813 34 H 6.500743 7.857202 8.762057 8.443018 7.195488 26 27 28 29 30 26 H 0.000000 27 H 2.318953 0.000000 28 H 4.213454 2.507012 0.000000 29 H 4.892998 4.290913 2.506911 0.000000 30 H 4.328676 4.891370 4.207911 2.311175 0.000000 31 H 4.776086 5.742078 5.418632 3.750715 1.945625 32 H 6.950276 8.021179 7.555184 5.614452 3.908422 33 H 8.092328 9.649777 9.608556 7.762291 5.695980 34 H 7.328884 9.295525 9.810967 8.319568 6.040251 31 32 33 34 31 H 0.000000 32 H 2.304049 0.000000 33 H 4.202509 2.506843 0.000000 34 H 4.885353 4.288426 2.506885 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.760856 1.100795 -0.126021 2 6 0 -4.460103 -0.094038 -0.000433 3 6 0 -3.714209 -1.260254 0.126085 4 6 0 -2.332346 -1.227753 0.126068 5 6 0 -1.557588 -0.036616 0.000710 6 6 0 -2.378827 1.122784 -0.124702 7 1 0 -1.982333 2.105493 -0.239858 8 6 0 -0.067162 -0.003537 0.001488 9 6 0 0.682372 1.277752 -0.035006 10 6 0 1.953269 1.390516 -0.663929 11 6 0 2.686965 2.561401 -0.718955 12 6 0 2.213090 3.731321 -0.136075 13 6 0 0.978308 3.676621 0.502784 14 6 0 0.249093 2.502764 0.548638 15 1 0 -0.670141 2.601580 1.081322 16 1 0 0.562874 4.554245 0.981610 17 1 0 2.785511 4.649309 -0.174092 18 1 0 3.641951 2.542241 -1.228444 19 1 0 2.429709 0.566437 -1.152274 20 6 0 0.745306 -1.246270 0.039776 21 6 0 0.367541 -2.486162 -0.551667 22 6 0 1.147111 -3.627443 -0.510309 23 6 0 2.381518 -3.631674 0.131359 24 6 0 2.802499 -2.445146 0.721261 25 6 0 2.018647 -1.307086 0.670568 26 1 0 2.457925 -0.465605 1.164124 27 1 0 3.754669 -2.386868 1.233024 28 1 0 2.993460 -4.523944 0.165982 29 1 0 0.771606 -4.519714 -0.995032 30 1 0 -0.544566 -2.622191 -1.087903 31 1 0 -1.898051 -2.193958 0.242568 32 1 0 -4.201910 -2.221063 0.230692 33 1 0 -5.542447 -0.115450 -0.000875 34 1 0 -4.286018 2.041643 -0.230682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3975456 0.3711205 0.1992249 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1248.1845067307 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.02D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 9.66D-07 NBFU= 599 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.720304 0.003608 -0.003133 -0.693642 Ang= 87.84 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -732.983350848 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083517 0.001167042 0.000482296 2 6 0.003058286 0.000013213 -0.001897330 3 6 -0.000434664 -0.001133799 -0.000146070 4 6 0.004499747 0.002770656 0.002125153 5 6 0.001005528 0.000011653 -0.000553020 6 6 -0.000175754 -0.002951919 -0.004946008 7 1 0.006854698 -0.004592493 -0.009400625 8 6 -0.002893743 0.000485717 0.001196329 9 6 -0.001801312 0.003993625 -0.004995409 10 6 0.005754603 -0.000903763 0.003904708 11 6 -0.001434127 0.000656255 -0.002303065 12 6 0.000784153 -0.000609289 0.004211934 13 6 0.000649505 -0.000749770 -0.000389437 14 6 -0.003638496 -0.000028606 0.001716496 15 1 -0.002116525 0.006588789 0.011563417 16 1 0.000840269 0.000314362 -0.000917035 17 1 -0.000048391 -0.000009227 -0.000054949 18 1 -0.000690385 -0.000159204 -0.000935605 19 1 0.002176696 -0.004491968 0.012282933 20 6 0.002962586 -0.004814323 0.005337921 21 6 -0.003016938 0.000374603 0.002425968 22 6 0.000691435 0.000706762 -0.000371797 23 6 -0.003436134 0.000580024 -0.002550731 24 6 0.001376404 -0.000686292 0.002282349 25 6 -0.001424561 0.001132668 -0.007323201 26 1 -0.010017305 0.004565604 -0.007481122 27 1 0.000519646 0.000156789 0.001024044 28 1 0.000024276 0.000025541 0.000066595 29 1 0.001184465 -0.000309084 -0.000343255 30 1 -0.011727199 -0.006448724 -0.003131263 31 1 0.012019611 0.004361385 -0.001791213 32 1 -0.000969269 0.000146292 -0.000013196 33 1 -0.000060473 -0.000012777 0.000044863 34 1 -0.000433117 -0.000149742 0.000879326 ------------------------------------------------------------------- Cartesian Forces: Max 0.012282933 RMS 0.003763397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029504761 RMS 0.006573783 Search for a local minimum. Step number 2 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.22D-02 DEPred=-4.26D-02 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 5.0454D-01 1.0704D+00 Trust test= 9.91D-01 RLast= 3.57D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00303 0.00303 0.00307 0.01212 Eigenvalues --- 0.01217 0.01228 0.01749 0.01751 0.01754 Eigenvalues --- 0.01911 0.01915 0.01916 0.01968 0.01971 Eigenvalues --- 0.01975 0.02181 0.02182 0.02182 0.02304 Eigenvalues --- 0.02304 0.02304 0.02308 0.02308 0.02308 Eigenvalues --- 0.02310 0.02311 0.02311 0.02312 0.02312 Eigenvalues --- 0.02312 0.14773 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16080 0.21291 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22190 0.23422 0.23467 Eigenvalues --- 0.24974 0.24996 0.24999 0.25000 0.26829 Eigenvalues --- 0.28561 0.28968 0.33342 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35678 0.35678 0.35684 Eigenvalues --- 0.35685 0.35685 0.38576 0.38717 0.38845 Eigenvalues --- 0.39188 0.39240 0.39263 0.39318 0.39372 Eigenvalues --- 0.39372 0.39372 0.39372 0.40797 0.45031 Eigenvalues --- 0.45031 0.45034 0.46688 0.46689 0.47416 Eigenvalues --- 0.48469 0.48469 0.48479 0.48607 0.48607 Eigenvalues --- 0.48609 RFO step: Lambda=-2.34665329D-02 EMin= 2.91164928D-03 Quartic linear search produced a step of 0.95887. Iteration 1 RMS(Cart)= 0.25384723 RMS(Int)= 0.03012691 Iteration 2 RMS(Cart)= 0.12195593 RMS(Int)= 0.00450497 Iteration 3 RMS(Cart)= 0.00746830 RMS(Int)= 0.00065635 Iteration 4 RMS(Cart)= 0.00002564 RMS(Int)= 0.00065619 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62688 0.00428 0.01156 -0.00185 0.00935 2.63624 R2 2.61199 -0.00062 -0.00094 -0.00074 -0.00167 2.61031 R3 2.04575 -0.00006 -0.00012 -0.00010 -0.00023 2.04552 R4 2.62694 0.00427 0.01161 -0.00201 0.00924 2.63617 R5 2.04573 0.00008 -0.00004 0.00043 0.00039 2.04612 R6 2.61207 -0.00070 -0.00087 -0.00119 -0.00207 2.61000 R7 2.04575 -0.00007 -0.00012 -0.00013 -0.00025 2.04551 R8 2.69561 -0.00618 -0.01284 -0.00657 -0.01907 2.67654 R9 2.01390 0.00904 0.02181 0.00488 0.02669 2.04059 R10 2.69534 -0.00596 -0.01310 -0.00519 -0.01793 2.67741 R11 2.81719 -0.02950 -0.08008 -0.03613 -0.11621 2.70098 R12 2.01430 0.00856 0.02219 0.00217 0.02437 2.03866 R13 2.80599 -0.02403 -0.09082 0.01390 -0.07692 2.72908 R14 2.80671 -0.02489 -0.09013 0.00770 -0.08244 2.72427 R15 2.68809 -0.00630 -0.02005 0.00439 -0.01527 2.67282 R16 2.69180 -0.00708 -0.01650 -0.00462 -0.02071 2.67109 R17 2.61323 0.00056 0.00025 0.00167 0.00192 2.61515 R18 2.02173 0.00903 0.02932 -0.00708 0.02224 2.04396 R19 2.62734 0.00298 0.01200 -0.00721 0.00437 2.63171 R20 2.04575 -0.00003 -0.00012 0.00007 -0.00005 2.04570 R21 2.62925 0.00441 0.01382 -0.00492 0.00849 2.63774 R22 2.04563 0.00005 -0.00014 0.00048 0.00034 2.04598 R23 2.61288 -0.00021 -0.00009 -0.00069 -0.00076 2.61213 R24 2.04587 -0.00002 -0.00001 -0.00007 -0.00008 2.04579 R25 2.01635 0.00932 0.02417 0.00237 0.02653 2.04289 R26 2.69234 -0.00734 -0.01598 -0.00659 -0.02216 2.67018 R27 2.68780 -0.00658 -0.02033 0.00359 -0.01632 2.67148 R28 2.61299 -0.00021 0.00002 -0.00087 -0.00084 2.61216 R29 2.01590 0.00964 0.02373 0.00447 0.02820 2.04410 R30 2.62904 0.00451 0.01362 -0.00425 0.00894 2.63798 R31 2.04589 -0.00002 0.00002 -0.00013 -0.00011 2.04578 R32 2.62737 0.00316 0.01202 -0.00657 0.00502 2.63239 R33 2.04564 0.00005 -0.00014 0.00046 0.00032 2.04596 R34 2.61314 0.00053 0.00016 0.00173 0.00191 2.61505 R35 2.04573 -0.00003 -0.00014 0.00010 -0.00004 2.04569 R36 2.02179 0.00909 0.02938 -0.00689 0.02249 2.04428 A1 2.11361 -0.00258 -0.00592 -0.00534 -0.01153 2.10208 A2 2.10799 0.00029 0.00310 -0.00752 -0.00433 2.10367 A3 2.06158 0.00229 0.00282 0.01283 0.01575 2.07733 A4 2.04813 0.00622 0.01931 0.01589 0.03457 2.08270 A5 2.11752 -0.00311 -0.00967 -0.00787 -0.01722 2.10030 A6 2.11754 -0.00312 -0.00965 -0.00802 -0.01735 2.10019 A7 2.11378 -0.00263 -0.00576 -0.00613 -0.01218 2.10160 A8 2.10790 0.00033 0.00301 -0.00699 -0.00387 2.10403 A9 2.06150 0.00230 0.00275 0.01309 0.01597 2.07747 A10 2.16835 -0.00989 -0.03227 -0.01470 -0.04679 2.12156 A11 1.96718 0.01332 0.04265 0.03758 0.07967 2.04685 A12 2.14759 -0.00345 -0.01045 -0.02318 -0.03404 2.11355 A13 1.95387 0.01891 0.05663 0.02634 0.08382 2.03768 A14 2.16697 -0.01069 -0.02610 -0.02529 -0.05182 2.11515 A15 2.16234 -0.00822 -0.03054 -0.00105 -0.03203 2.13031 A16 2.16863 -0.01003 -0.03200 -0.01608 -0.04790 2.12073 A17 1.96762 0.01317 0.04307 0.03486 0.07731 2.04493 A18 2.14687 -0.00315 -0.01114 -0.01912 -0.03073 2.11614 A19 2.12209 0.00426 0.02656 -0.01817 0.00838 2.13048 A20 2.12744 0.00072 0.03168 -0.05075 -0.01907 2.10837 A21 2.03365 -0.00498 -0.05824 0.06893 0.01068 2.04434 A22 2.12971 -0.01387 -0.06183 0.01640 -0.04601 2.08369 A23 2.18766 -0.00535 -0.00626 -0.02432 -0.03115 2.15651 A24 1.96573 0.01921 0.06801 0.00840 0.07723 2.04295 A25 2.16366 -0.00989 -0.03676 -0.00632 -0.04292 2.12074 A26 2.13961 -0.00457 -0.01810 -0.01872 -0.03728 2.10233 A27 1.97987 0.01444 0.05482 0.02473 0.07888 2.05875 A28 2.11176 -0.00297 -0.00769 -0.00489 -0.01290 2.09886 A29 2.06210 0.00256 0.00332 0.01420 0.01767 2.07978 A30 2.10932 0.00040 0.00437 -0.00931 -0.00478 2.10454 A31 2.05094 0.00627 0.02201 0.01132 0.03257 2.08351 A32 2.11604 -0.00310 -0.01108 -0.00515 -0.01587 2.10018 A33 2.11619 -0.00317 -0.01094 -0.00613 -0.01670 2.09950 A34 2.11374 -0.00228 -0.00580 -0.00366 -0.00976 2.10398 A35 2.10803 0.00004 0.00314 -0.00956 -0.00629 2.10174 A36 2.06141 0.00224 0.00266 0.01322 0.01603 2.07744 A37 2.16049 -0.01035 -0.03981 -0.00477 -0.04446 2.11603 A38 2.14867 -0.00358 -0.00941 -0.02629 -0.03623 2.11244 A39 1.97391 0.01390 0.04910 0.03060 0.07892 2.05283 A40 2.18026 -0.00502 -0.00135 -0.03059 -0.03261 2.14765 A41 2.13760 -0.01470 -0.06628 0.01879 -0.04821 2.08939 A42 1.96522 0.01970 0.06751 0.01252 0.08077 2.04598 A43 2.16084 -0.01052 -0.03947 -0.00667 -0.04595 2.11489 A44 2.14880 -0.00369 -0.00928 -0.02784 -0.03758 2.11122 A45 1.97342 0.01418 0.04864 0.03413 0.08209 2.05551 A46 2.11360 -0.00239 -0.00593 -0.00418 -0.01045 2.10316 A47 2.06157 0.00229 0.00281 0.01322 0.01621 2.07778 A48 2.10800 0.00011 0.00311 -0.00904 -0.00577 2.10224 A49 2.05077 0.00636 0.02184 0.01250 0.03354 2.08430 A50 2.11629 -0.00320 -0.01085 -0.00664 -0.01710 2.09919 A51 2.11612 -0.00315 -0.01101 -0.00581 -0.01642 2.09969 A52 2.11200 -0.00297 -0.00747 -0.00512 -0.01293 2.09907 A53 2.10928 0.00042 0.00434 -0.00918 -0.00468 2.10460 A54 2.06190 0.00254 0.00313 0.01430 0.01760 2.07950 A55 2.16389 -0.01019 -0.03655 -0.00889 -0.04521 2.11868 A56 2.13950 -0.00444 -0.01820 -0.01759 -0.03625 2.10325 A57 1.97975 0.01461 0.05471 0.02619 0.08026 2.06001 D1 0.00012 -0.00005 0.00012 -0.00278 -0.00277 -0.00264 D2 3.14144 0.00000 -0.00015 0.00056 0.00026 -3.14148 D3 3.13860 -0.00060 -0.00287 -0.01264 -0.01575 3.12284 D4 -0.00327 -0.00056 -0.00314 -0.00929 -0.01272 -0.01600 D5 0.00036 -0.00000 0.00035 -0.00148 -0.00084 -0.00048 D6 3.13007 -0.00195 -0.01105 -0.03255 -0.04499 3.08508 D7 -3.13819 0.00055 0.00326 0.00815 0.01199 -3.12620 D8 -0.00848 -0.00140 -0.00814 -0.02291 -0.03217 -0.04065 D9 -0.00030 0.00001 -0.00029 0.00190 0.00144 0.00114 D10 3.13795 -0.00050 -0.00350 -0.00502 -0.00889 3.12906 D11 3.14157 -0.00003 -0.00002 -0.00145 -0.00159 3.13998 D12 -0.00337 -0.00055 -0.00323 -0.00837 -0.01192 -0.01529 D13 0.00002 0.00007 0.00002 0.00334 0.00350 0.00352 D14 3.12931 -0.00182 -0.01177 -0.02370 -0.03694 3.09237 D15 -3.13832 0.00057 0.00314 0.01011 0.01371 -3.12461 D16 -0.00902 -0.00132 -0.00865 -0.01692 -0.02673 -0.03575 D17 0.00041 -0.00010 0.00039 -0.00693 -0.00680 -0.00639 D18 3.14112 0.00003 -0.00045 0.00371 0.00318 -3.13889 D19 -3.12765 0.00187 0.01337 0.02241 0.03441 -3.09324 D20 0.01306 0.00200 0.01252 0.03305 0.04439 0.05745 D21 -0.00060 0.00007 -0.00057 0.00601 0.00547 0.00487 D22 -3.12912 0.00211 0.01196 0.03982 0.05072 -3.07840 D23 -3.14131 -0.00006 0.00027 -0.00458 -0.00459 3.13728 D24 0.01335 0.00199 0.01280 0.02923 0.04066 0.05401 D25 -3.06401 0.01043 0.07439 0.25124 0.32585 -2.73816 D26 0.07672 0.01042 0.07356 0.25597 0.32971 0.40642 D27 0.07660 0.01058 0.07345 0.26314 0.33642 0.41302 D28 -3.06586 0.01057 0.07262 0.26788 0.34027 -2.72559 D29 -2.59501 0.00569 0.02204 0.24483 0.26670 -2.32831 D30 0.56246 0.00627 0.03727 0.20478 0.24226 0.80473 D31 0.54740 0.00570 0.02282 0.24039 0.26299 0.81039 D32 -2.57831 0.00628 0.03805 0.20034 0.23856 -2.33975 D33 0.56750 0.00584 0.04210 0.14744 0.18998 0.75748 D34 -2.59160 0.00542 0.02531 0.20233 0.22721 -2.36439 D35 -2.57491 0.00583 0.04131 0.15191 0.19365 -2.38126 D36 0.54917 0.00541 0.02452 0.20680 0.23088 0.78005 D37 -3.13886 -0.00030 0.00262 -0.02574 -0.02358 3.12074 D38 0.01346 0.00161 0.01290 0.01198 0.02306 0.03652 D39 -0.01130 -0.00098 -0.01084 0.00936 -0.00155 -0.01285 D40 3.14101 0.00093 -0.00056 0.04708 0.04510 -3.09707 D41 3.13382 -0.00055 -0.00745 0.01490 0.00728 3.14110 D42 0.00950 0.00194 0.00911 0.05003 0.05751 0.06700 D43 0.00682 0.00023 0.00654 -0.02199 -0.01568 -0.00886 D44 -3.11750 0.00271 0.02310 0.01314 0.03455 -3.08295 D45 0.00776 0.00091 0.00744 0.00652 0.01402 0.02179 D46 -3.13441 0.00099 0.00688 0.01184 0.01902 -3.11539 D47 3.13951 -0.00094 -0.00200 -0.02835 -0.03211 3.10740 D48 -0.00267 -0.00085 -0.00256 -0.02303 -0.02712 -0.02978 D49 0.00128 -0.00016 0.00123 -0.01086 -0.01007 -0.00879 D50 3.13822 -0.00043 -0.00324 -0.00353 -0.00718 3.13104 D51 -3.13971 -0.00025 0.00180 -0.01633 -0.01515 3.12832 D52 -0.00277 -0.00052 -0.00266 -0.00900 -0.01226 -0.01503 D53 -0.00559 -0.00060 -0.00536 -0.00138 -0.00715 -0.01274 D54 3.13256 -0.00098 -0.00866 -0.00260 -0.01184 3.12072 D55 3.14065 -0.00032 -0.00090 -0.00872 -0.01004 3.13062 D56 -0.00438 -0.00070 -0.00420 -0.00994 -0.01473 -0.01911 D57 0.00127 0.00059 0.00122 0.01902 0.02042 0.02170 D58 3.12714 -0.00180 -0.01386 -0.01345 -0.02912 3.09802 D59 -3.13697 0.00097 0.00444 0.02025 0.02510 -3.11187 D60 -0.01110 -0.00142 -0.01064 -0.01222 -0.02445 -0.03555 D61 3.13306 -0.00052 -0.00818 0.02089 0.01265 -3.13747 D62 0.00957 0.00186 0.00917 0.04836 0.05610 0.06567 D63 0.00746 0.00014 0.00716 -0.02937 -0.02260 -0.01514 D64 -3.11603 0.00252 0.02451 -0.00190 0.02085 -3.09519 D65 -3.13809 -0.00033 0.00336 -0.03070 -0.02793 3.11716 D66 0.01436 0.00153 0.01377 0.00398 0.01588 0.03024 D67 -0.01204 -0.00089 -0.01155 0.01763 0.00620 -0.00584 D68 3.14040 0.00098 -0.00114 0.05231 0.05002 -3.09276 D69 0.00114 0.00062 0.00110 0.02101 0.02219 0.02333 D70 -3.13691 0.00096 0.00449 0.01998 0.02477 -3.11213 D71 3.12626 -0.00169 -0.01470 -0.00453 -0.02098 3.10528 D72 -0.01179 -0.00134 -0.01130 -0.00557 -0.01840 -0.03018 D73 -0.00594 -0.00056 -0.00569 0.00187 -0.00425 -0.01019 D74 3.14067 -0.00033 -0.00089 -0.00931 -0.01059 3.13008 D75 3.13202 -0.00091 -0.00918 0.00298 -0.00683 3.12519 D76 -0.00457 -0.00068 -0.00438 -0.00820 -0.01316 -0.01773 D77 0.00153 -0.00018 0.00147 -0.01327 -0.01218 -0.01065 D78 -3.13937 -0.00029 0.00213 -0.01965 -0.01804 3.12577 D79 3.13812 -0.00041 -0.00333 -0.00210 -0.00585 3.13227 D80 -0.00279 -0.00051 -0.00267 -0.00848 -0.01171 -0.01450 D81 0.00809 0.00086 0.00776 0.00273 0.01062 0.01871 D82 3.13972 -0.00094 -0.00180 -0.02934 -0.03277 3.10695 D83 -3.13417 0.00096 0.00712 0.00894 0.01639 -3.11778 D84 -0.00254 -0.00085 -0.00244 -0.02314 -0.02700 -0.02955 Item Value Threshold Converged? Maximum Force 0.029505 0.000450 NO RMS Force 0.006574 0.000300 NO Maximum Displacement 1.330470 0.001800 NO RMS Displacement 0.353676 0.001200 NO Predicted change in Energy=-4.249680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143636 -0.453342 -0.002101 2 6 0 0.153290 -0.015039 1.322258 3 6 0 1.350077 0.425758 1.887443 4 6 0 2.514326 0.430166 1.144421 5 6 0 2.534881 -0.003469 -0.203773 6 6 0 1.305456 -0.448880 -0.749227 7 1 0 1.249281 -0.848768 -1.749613 8 6 0 3.744921 0.001315 -0.964479 9 6 0 3.742963 0.047015 -2.407919 10 6 0 4.574461 -0.839300 -3.131506 11 6 0 4.589156 -0.850022 -4.515265 12 6 0 3.794280 0.040698 -5.232369 13 6 0 2.975588 0.936199 -4.542319 14 6 0 2.938897 0.933002 -3.160532 15 1 0 2.319966 1.673809 -2.673915 16 1 0 2.365362 1.648907 -5.082379 17 1 0 3.812154 0.039970 -6.314906 18 1 0 5.222141 -1.561120 -5.030585 19 1 0 5.181586 -1.568482 -2.612283 20 6 0 5.028569 -0.043559 -0.309873 21 6 0 5.309137 -0.900030 0.778386 22 6 0 6.553333 -0.907746 1.380593 23 6 0 7.558322 -0.044011 0.941667 24 6 0 7.301890 0.820922 -0.119743 25 6 0 6.065658 0.814697 -0.741560 26 1 0 5.894827 1.523892 -1.540382 27 1 0 8.062727 1.508809 -0.465884 28 1 0 8.528130 -0.045676 1.422974 29 1 0 6.739307 -1.597432 2.194060 30 1 0 4.574248 -1.611276 1.130689 31 1 0 3.401372 0.825154 1.616832 32 1 0 1.377916 0.780925 2.909572 33 1 0 -0.758360 -0.019339 1.906418 34 1 0 -0.770416 -0.815694 -0.454754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395037 0.000000 3 C 2.408047 1.395004 0.000000 4 C 2.777637 2.409217 1.381151 0.000000 5 C 2.441538 2.828582 2.441553 1.416364 0.000000 6 C 1.381319 2.409721 2.778311 2.412466 1.416826 7 H 2.105377 3.366407 3.855224 3.407557 2.181037 8 C 3.755281 4.257845 3.748185 2.479059 1.429298 9 C 4.358150 5.177241 4.931479 3.778290 2.514015 10 C 5.438230 6.329468 6.098104 4.913171 3.664713 11 C 6.347334 7.379077 7.287929 6.162454 4.850326 12 C 6.397419 7.498203 7.537514 6.515628 5.184093 13 C 5.528503 6.577498 6.651667 5.727813 4.460962 14 C 4.439720 5.362256 5.316361 4.354965 3.127719 15 H 4.049663 4.849339 4.827453 4.020462 2.993502 16 H 5.929986 6.977202 7.148798 6.346696 5.153628 17 H 7.317983 8.468564 8.572583 7.581435 6.243337 18 H 7.232153 8.272982 8.173107 7.030518 5.739840 19 H 5.782519 6.570963 6.237386 5.022120 3.905795 20 C 4.911742 5.141304 4.310424 2.942924 2.496266 21 C 5.243194 5.259445 4.319940 3.116788 3.076517 22 C 6.572864 6.462266 5.395276 4.261380 4.413150 23 C 7.485707 7.414862 6.297419 5.070290 5.152537 24 C 7.271738 7.340346 6.293570 4.967048 4.838497 25 C 6.101234 6.316953 5.412913 4.039398 3.664013 26 H 6.273114 6.597595 5.797468 4.453334 3.925378 27 H 8.171727 8.250985 7.195194 5.877184 5.736965 28 H 8.514503 8.375501 7.208497 6.039027 6.210243 29 H 7.045207 6.829321 5.764644 4.802433 5.095834 30 H 4.717451 4.704204 3.888118 2.900164 2.919735 31 H 3.855948 3.367897 2.107263 1.079832 2.179914 32 H 3.394804 2.157042 1.082435 2.128431 3.412734 33 H 2.155087 1.082760 2.154989 3.390158 3.911342 34 H 1.082444 2.156862 3.394640 3.859930 3.412871 6 7 8 9 10 6 C 0.000000 7 H 1.078814 0.000000 8 C 2.489979 2.750872 0.000000 9 C 2.989751 2.730246 1.444165 0.000000 10 C 4.063751 3.600908 2.467950 1.414398 0.000000 11 C 5.012648 4.336311 3.747744 2.441643 1.383878 12 C 5.150970 4.404288 4.268357 2.824923 2.407635 13 C 4.369820 3.737037 3.777144 2.436221 2.774741 14 C 3.223681 2.831995 2.518008 1.413478 2.411839 15 H 3.039649 2.892075 2.783865 2.177644 3.407031 16 H 4.929535 4.311768 4.644873 3.408310 3.857097 17 H 6.123666 5.310373 5.350989 3.907605 3.389434 18 H 5.908259 5.201523 4.599631 3.413567 2.132373 19 H 4.443969 4.089646 2.691380 2.172839 1.081619 20 C 3.770793 4.123618 1.441622 2.462272 2.966653 21 C 4.308898 4.782869 2.509338 3.674553 3.978781 22 C 5.682157 6.159110 3.770004 4.812751 4.927439 23 C 6.490098 6.906129 4.263505 5.077891 5.111424 24 C 6.161645 6.486788 3.746647 4.301238 4.389297 25 C 4.925058 5.194302 2.469231 2.959899 3.266683 26 H 5.057676 5.220574 2.696665 2.750328 3.140019 27 H 7.040847 7.323194 4.600498 4.956682 4.978670 28 H 7.553016 7.980721 5.346142 6.130429 6.083143 29 H 6.285606 6.800988 4.636670 5.732408 5.798532 30 H 3.945915 4.464634 2.770914 3.995337 4.331542 31 H 3.407970 4.332027 2.731282 4.113491 5.166552 32 H 3.860632 4.937656 4.606384 5.865815 7.024076 33 H 3.390619 4.252663 5.340601 6.235369 7.381870 34 H 2.128500 2.399361 4.616881 4.992966 5.977731 11 12 13 14 15 11 C 0.000000 12 C 1.392641 0.000000 13 C 2.407264 1.395832 0.000000 14 C 2.781696 2.412549 1.382278 0.000000 15 H 3.861284 3.374365 2.113017 1.081049 0.000000 16 H 3.392864 2.156534 1.082586 2.129544 2.409020 17 H 2.152795 1.082684 2.155257 3.392662 4.260618 18 H 1.082537 2.155302 3.394409 3.864059 4.943813 19 H 2.118608 3.373267 3.855502 3.404064 4.324942 20 C 4.304508 5.075582 4.805024 3.666968 3.984291 21 C 5.342623 6.269685 6.093201 4.949053 5.241963 22 C 6.214697 7.227945 7.161095 6.088868 6.405065 23 C 6.264480 7.231453 7.213624 6.254733 6.592702 24 C 5.428775 6.249082 6.187840 5.319274 5.663107 25 C 4.380890 5.091719 4.899904 3.955004 4.301427 26 H 4.023701 4.499215 4.228353 3.422216 3.753266 27 H 5.833289 6.564630 6.544019 5.817759 6.154829 28 H 7.171135 8.167643 8.208503 7.294235 7.634293 29 H 7.084971 8.155275 8.121802 7.036894 7.343622 30 H 5.697063 6.620112 6.420932 5.249981 5.508955 31 H 6.466812 6.905165 6.174849 4.800908 4.505571 32 H 8.252287 8.525136 7.622817 6.269445 5.732367 33 H 8.397855 8.467137 7.512764 6.344339 5.772547 34 H 6.724131 6.662992 5.814624 4.913061 4.546731 16 17 18 19 20 16 H 0.000000 17 H 2.490181 0.000000 18 H 4.297458 2.490188 0.000000 19 H 4.938024 4.262849 2.418654 0.000000 20 C 5.721357 6.127566 4.962417 2.765845 0.000000 21 C 7.036438 7.310223 5.847116 3.458285 1.413001 22 C 8.114529 8.223924 6.580439 4.273326 2.435036 23 C 8.131540 8.166926 6.589929 4.539102 2.822411 24 C 7.048590 7.153194 5.840878 4.051876 2.439563 25 C 5.764616 6.061408 4.975115 3.156062 1.413686 26 H 5.001849 5.416238 4.706519 3.349696 2.172891 27 H 7.334276 7.378069 6.191113 4.730509 3.411788 28 H 9.119810 9.062150 7.407737 5.459084 3.905086 29 H 9.089372 9.146136 7.382317 5.052550 3.407467 30 H 7.355962 7.664482 6.195448 3.792167 2.177008 31 H 6.828712 7.981085 7.293672 5.175332 2.667325 32 H 8.099365 9.568987 9.127395 7.104822 4.936787 33 H 7.834792 9.406555 9.287922 7.622431 6.196860 34 H 6.109196 7.488223 7.576584 6.375574 5.851957 21 22 23 24 25 21 C 0.000000 22 C 1.382294 0.000000 23 C 2.412108 1.395957 0.000000 24 C 2.781973 2.408243 1.393003 0.000000 25 C 2.413058 2.776359 2.408045 1.383823 0.000000 26 H 3.405160 3.857277 3.374330 2.119483 1.081784 27 H 3.864320 3.395215 2.155661 1.082532 2.132152 28 H 3.392245 2.155175 1.082676 2.152820 3.389575 29 H 2.129762 1.082581 2.156940 3.393909 3.858761 30 H 1.081689 2.115228 3.375908 3.862538 3.408073 31 H 2.705331 3.604665 4.300178 4.269631 3.558165 32 H 4.777244 5.654585 6.538393 6.653707 5.941955 33 H 6.233987 7.384214 8.372488 8.353382 7.367131 34 H 6.203927 7.550780 8.480175 8.243353 7.033657 26 27 28 29 30 26 H 0.000000 27 H 2.419620 0.000000 28 H 4.263720 2.490143 0.000000 29 H 4.939824 4.298311 2.490463 0.000000 30 H 4.325255 4.945044 4.262595 2.412143 0.000000 31 H 4.083326 5.151050 5.203804 4.164604 2.747392 32 H 6.384088 7.523976 7.349748 5.908727 4.370765 33 H 7.650287 9.261459 9.299103 7.667342 5.618961 34 H 7.146868 9.133884 9.517444 8.001455 5.631342 31 32 33 34 31 H 0.000000 32 H 2.401563 0.000000 33 H 4.254456 2.492070 0.000000 34 H 4.938387 4.299210 2.491879 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.098903 2.169197 -0.474070 2 6 0 -4.103934 1.328052 0.003967 3 6 0 -3.765824 0.060760 0.479033 4 6 0 -2.449713 -0.358083 0.478126 5 6 0 -1.406972 0.475246 0.004479 6 6 0 -1.781195 1.754845 -0.475083 7 1 0 -1.054261 2.425671 -0.905662 8 6 0 -0.047959 0.032554 0.004085 9 6 0 1.060116 0.958716 0.006310 10 6 0 2.136033 0.755855 -0.889107 11 6 0 3.208152 1.629332 -0.941233 12 6 0 3.262330 2.725705 -0.084215 13 6 0 2.220497 2.940462 0.819561 14 6 0 1.135619 2.084716 0.857394 15 1 0 0.375801 2.271444 1.603368 16 1 0 2.254452 3.776337 1.506694 17 1 0 4.105254 3.404375 -0.117245 18 1 0 3.999423 1.451075 -1.658172 19 1 0 2.115871 -0.064813 -1.593377 20 6 0 0.270399 -1.373462 -0.002287 21 6 0 -0.397644 -2.311163 -0.821437 22 6 0 -0.063784 -3.652228 -0.792825 23 6 0 0.928606 -4.117048 0.071930 24 6 0 1.591594 -3.214801 0.900698 25 6 0 1.277703 -1.867735 0.857680 26 1 0 1.791659 -1.203945 1.539948 27 1 0 2.353996 -3.556803 1.588922 28 1 0 1.179752 -5.169845 0.098937 29 1 0 -0.579025 -4.336421 -1.454934 30 1 0 -1.148489 -1.993744 -1.532442 31 1 0 -2.239266 -1.329526 0.900084 32 1 0 -4.528213 -0.603572 0.865155 33 1 0 -5.136311 1.654496 0.003901 34 1 0 -3.341367 3.149740 -0.863212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4032942 0.3877981 0.2154034 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1263.8024309302 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.20D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 7.19D-07 NBFU= 599 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.985210 -0.006924 -0.000836 0.171208 Ang= -19.73 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -733.009604903 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189925 -0.000377186 -0.000100320 2 6 0.002568392 -0.000029049 -0.001404318 3 6 -0.000300196 0.000195371 0.000427650 4 6 0.000670977 0.002075804 0.006031580 5 6 -0.005841592 -0.000200807 0.003251108 6 6 -0.004174721 -0.000826412 -0.003403929 7 1 0.004266028 0.000500942 -0.003067821 8 6 -0.000925468 0.000001182 0.000854921 9 6 -0.001218658 -0.000322854 -0.012842263 10 6 0.004784515 -0.000400158 0.000764850 11 6 -0.001090790 -0.000309073 -0.000160275 12 6 -0.000892346 0.000825802 0.002683228 13 6 0.001211026 -0.000463063 -0.002115964 14 6 -0.004282441 0.000823384 0.002897217 15 1 -0.000739418 -0.001024578 0.004405242 16 1 0.000463062 -0.000101878 -0.000720747 17 1 0.000021843 0.000152129 -0.000127273 18 1 -0.000405366 0.000069326 -0.000629677 19 1 0.000399359 0.001316058 0.003112064 20 6 0.010340469 0.000123596 0.006006175 21 6 -0.002891756 -0.001646179 0.003152421 22 6 0.002027280 0.000254701 0.000034554 23 6 -0.002861269 -0.000665480 -0.000392450 24 6 -0.000416398 0.000527593 0.000733600 25 6 0.002501152 0.000105107 -0.004803764 26 1 -0.002586365 -0.001422555 -0.001564589 27 1 0.000412772 -0.000056313 0.000741297 28 1 0.000165902 -0.000202010 0.000006178 29 1 0.000947954 0.000086757 -0.000094886 30 1 -0.003298857 0.000960973 -0.001859623 31 1 0.003080967 -0.000050348 -0.002863985 32 1 -0.001085249 0.000055158 0.000061799 33 1 -0.000190226 0.000076642 0.000069322 34 1 -0.000470659 -0.000052583 0.000918679 ------------------------------------------------------------------- Cartesian Forces: Max 0.012842263 RMS 0.002576615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008502599 RMS 0.002247559 Search for a local minimum. Step number 3 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.63D-02 DEPred=-4.25D-02 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 8.4853D-01 3.0696D+00 Trust test= 6.18D-01 RLast= 1.02D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00303 0.00304 0.01013 0.01245 Eigenvalues --- 0.01247 0.01333 0.01738 0.01739 0.01743 Eigenvalues --- 0.01940 0.01944 0.01999 0.02003 0.02007 Eigenvalues --- 0.02169 0.02175 0.02180 0.02291 0.02304 Eigenvalues --- 0.02304 0.02305 0.02308 0.02308 0.02308 Eigenvalues --- 0.02311 0.02311 0.02312 0.02312 0.02312 Eigenvalues --- 0.02369 0.08766 0.15968 0.15975 0.15978 Eigenvalues --- 0.15981 0.15986 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16072 0.19049 0.21998 0.22000 0.22002 Eigenvalues --- 0.22002 0.22007 0.22090 0.23457 0.23493 Eigenvalues --- 0.24992 0.24999 0.24999 0.25311 0.26952 Eigenvalues --- 0.28637 0.28980 0.33714 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35678 0.35678 0.35684 Eigenvalues --- 0.35685 0.35686 0.38107 0.38567 0.38648 Eigenvalues --- 0.39102 0.39372 0.39372 0.39372 0.39377 Eigenvalues --- 0.39412 0.39429 0.39436 0.40276 0.45075 Eigenvalues --- 0.45076 0.45080 0.46633 0.46640 0.47158 Eigenvalues --- 0.48468 0.48468 0.48483 0.48607 0.48607 Eigenvalues --- 0.48612 RFO step: Lambda=-1.44266890D-02 EMin= 3.01037244D-03 Quartic linear search produced a step of -0.02929. Iteration 1 RMS(Cart)= 0.20068423 RMS(Int)= 0.01204741 Iteration 2 RMS(Cart)= 0.02964970 RMS(Int)= 0.00041932 Iteration 3 RMS(Cart)= 0.00055936 RMS(Int)= 0.00033848 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00033848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63624 0.00144 -0.00027 0.00898 0.00850 2.64474 R2 2.61031 -0.00031 0.00005 -0.00198 -0.00195 2.60837 R3 2.04552 0.00003 0.00001 -0.00009 -0.00008 2.04544 R4 2.63617 0.00125 -0.00027 0.00853 0.00807 2.64424 R5 2.04612 0.00020 -0.00001 0.00088 0.00087 2.04699 R6 2.61000 0.00002 0.00006 -0.00156 -0.00148 2.60852 R7 2.04551 0.00005 0.00001 -0.00006 -0.00005 2.04545 R8 2.67654 0.00147 0.00056 -0.01050 -0.00973 2.66681 R9 2.04059 0.00126 -0.00078 0.02263 0.02185 2.06244 R10 2.67741 0.00015 0.00053 -0.01277 -0.01206 2.66535 R11 2.70098 0.00136 0.00340 -0.08117 -0.07776 2.62322 R12 2.03866 0.00244 -0.00071 0.02353 0.02282 2.06148 R13 2.72908 0.00275 0.00225 -0.04131 -0.03906 2.69002 R14 2.72427 0.00481 0.00241 -0.03916 -0.03675 2.68753 R15 2.67282 -0.00191 0.00045 -0.01455 -0.01391 2.65892 R16 2.67109 -0.00260 0.00061 -0.02156 -0.02078 2.65031 R17 2.61515 0.00012 -0.00006 0.00190 0.00187 2.61703 R18 2.04396 0.00083 -0.00065 0.01651 0.01586 2.05982 R19 2.63171 0.00143 -0.00013 0.00481 0.00449 2.63620 R20 2.04570 0.00002 0.00000 0.00002 0.00003 2.04572 R21 2.63774 -0.00031 -0.00025 0.00447 0.00402 2.64176 R22 2.04598 0.00013 -0.00001 0.00067 0.00066 2.04664 R23 2.61213 0.00096 0.00002 0.00128 0.00129 2.61342 R24 2.04579 0.00003 0.00000 0.00002 0.00002 2.04581 R25 2.04289 0.00170 -0.00078 0.02323 0.02246 2.06534 R26 2.67018 -0.00104 0.00065 -0.01896 -0.01814 2.65204 R27 2.67148 -0.00105 0.00048 -0.01324 -0.01260 2.65888 R28 2.61216 0.00075 0.00002 0.00079 0.00083 2.61298 R29 2.04410 0.00100 -0.00083 0.02298 0.02215 2.06625 R30 2.63798 -0.00038 -0.00026 0.00469 0.00424 2.64222 R31 2.04578 0.00004 0.00000 0.00000 0.00001 2.04579 R32 2.63239 0.00129 -0.00015 0.00498 0.00466 2.63705 R33 2.04596 0.00015 -0.00001 0.00072 0.00071 2.04667 R34 2.61505 -0.00003 -0.00006 0.00158 0.00154 2.61658 R35 2.04569 0.00002 0.00000 0.00003 0.00003 2.04572 R36 2.04428 0.00063 -0.00066 0.01622 0.01556 2.05983 A1 2.10208 -0.00125 0.00034 -0.01433 -0.01420 2.08788 A2 2.10367 -0.00040 0.00013 -0.00712 -0.00690 2.09677 A3 2.07733 0.00165 -0.00046 0.02144 0.02109 2.09841 A4 2.08270 0.00357 -0.00101 0.04096 0.03956 2.12226 A5 2.10030 -0.00180 0.00050 -0.02049 -0.01980 2.08050 A6 2.10019 -0.00177 0.00051 -0.02045 -0.01976 2.08043 A7 2.10160 -0.00131 0.00036 -0.01483 -0.01464 2.08696 A8 2.10403 -0.00043 0.00011 -0.00714 -0.00695 2.09708 A9 2.07747 0.00174 -0.00047 0.02191 0.02152 2.09899 A10 2.12156 -0.00364 0.00137 -0.04880 -0.04727 2.07429 A11 2.04685 0.00591 -0.00233 0.09003 0.08744 2.13428 A12 2.11355 -0.00228 0.00100 -0.04232 -0.04145 2.07211 A13 2.03768 0.00594 -0.00245 0.08568 0.08359 2.12127 A14 2.11515 0.00035 0.00152 -0.03864 -0.03735 2.07780 A15 2.13031 -0.00628 0.00094 -0.04692 -0.04621 2.08410 A16 2.12073 -0.00330 0.00140 -0.04864 -0.04711 2.07362 A17 2.04493 0.00637 -0.00226 0.09126 0.08876 2.13368 A18 2.11614 -0.00307 0.00090 -0.04370 -0.04287 2.07327 A19 2.13048 -0.00719 -0.00025 -0.02516 -0.02541 2.10507 A20 2.10837 0.00202 0.00056 -0.01348 -0.01292 2.09545 A21 2.04434 0.00517 -0.00031 0.03864 0.03832 2.08266 A22 2.08369 0.00163 0.00135 -0.02261 -0.02144 2.06225 A23 2.15651 -0.00850 0.00091 -0.05850 -0.05775 2.09876 A24 2.04295 0.00687 -0.00226 0.08105 0.07909 2.12205 A25 2.12074 -0.00415 0.00126 -0.04743 -0.04601 2.07473 A26 2.10233 -0.00104 0.00109 -0.03652 -0.03550 2.06683 A27 2.05875 0.00519 -0.00231 0.08310 0.08060 2.13935 A28 2.09886 -0.00071 0.00038 -0.01217 -0.01199 2.08687 A29 2.07978 0.00108 -0.00052 0.01963 0.01920 2.09898 A30 2.10454 -0.00037 0.00014 -0.00743 -0.00720 2.09734 A31 2.08351 0.00264 -0.00095 0.03553 0.03414 2.11765 A32 2.10018 -0.00122 0.00046 -0.01682 -0.01613 2.08405 A33 2.09950 -0.00142 0.00049 -0.01871 -0.01800 2.08149 A34 2.10398 -0.00146 0.00029 -0.01333 -0.01331 2.09066 A35 2.10174 -0.00011 0.00018 -0.00743 -0.00712 2.09462 A36 2.07744 0.00157 -0.00047 0.02080 0.02046 2.09790 A37 2.11603 -0.00322 0.00130 -0.04426 -0.04284 2.07318 A38 2.11244 -0.00253 0.00106 -0.04490 -0.04386 2.06858 A39 2.05283 0.00576 -0.00231 0.08847 0.08604 2.13887 A40 2.14765 -0.00581 0.00095 -0.05015 -0.04934 2.09831 A41 2.08939 0.00025 0.00141 -0.02912 -0.02786 2.06153 A42 2.04598 0.00557 -0.00237 0.07937 0.07729 2.12327 A43 2.11489 -0.00273 0.00135 -0.04336 -0.04192 2.07297 A44 2.11122 -0.00245 0.00110 -0.04531 -0.04424 2.06697 A45 2.05551 0.00518 -0.00240 0.08788 0.08534 2.14085 A46 2.10316 -0.00138 0.00031 -0.01373 -0.01365 2.08950 A47 2.07778 0.00162 -0.00047 0.02137 0.02101 2.09879 A48 2.10224 -0.00024 0.00017 -0.00763 -0.00734 2.09489 A49 2.08430 0.00266 -0.00098 0.03603 0.03464 2.11894 A50 2.09919 -0.00143 0.00050 -0.01889 -0.01818 2.08100 A51 2.09969 -0.00123 0.00048 -0.01714 -0.01646 2.08324 A52 2.09907 -0.00067 0.00038 -0.01240 -0.01223 2.08684 A53 2.10460 -0.00048 0.00014 -0.00778 -0.00755 2.09705 A54 2.07950 0.00115 -0.00052 0.02022 0.01979 2.09929 A55 2.11868 -0.00347 0.00132 -0.04648 -0.04505 2.07363 A56 2.10325 -0.00139 0.00106 -0.03721 -0.03620 2.06705 A57 2.06001 0.00485 -0.00235 0.08272 0.08018 2.14019 D1 -0.00264 -0.00007 0.00008 -0.00217 -0.00235 -0.00499 D2 -3.14148 -0.00025 -0.00001 -0.00666 -0.00682 3.13488 D3 3.12284 0.00010 0.00046 -0.00289 -0.00287 3.11997 D4 -0.01600 -0.00008 0.00037 -0.00739 -0.00735 -0.02334 D5 -0.00048 0.00048 0.00002 0.01341 0.01329 0.01281 D6 3.08508 0.00028 0.00132 -0.00957 -0.00925 3.07583 D7 -3.12620 0.00033 -0.00035 0.01438 0.01407 -3.11214 D8 -0.04065 0.00013 0.00094 -0.00860 -0.00847 -0.04912 D9 0.00114 -0.00027 -0.00004 -0.00709 -0.00726 -0.00611 D10 3.12906 -0.00027 0.00026 -0.01217 -0.01206 3.11699 D11 3.13998 -0.00008 0.00005 -0.00260 -0.00278 3.13720 D12 -0.01529 -0.00009 0.00035 -0.00768 -0.00759 -0.02288 D13 0.00352 0.00019 -0.00010 0.00518 0.00526 0.00878 D14 3.09237 -0.00014 0.00108 -0.01931 -0.01905 3.07332 D15 -3.12461 0.00021 -0.00040 0.01040 0.01029 -3.11431 D16 -0.03575 -0.00012 0.00078 -0.01409 -0.01402 -0.04977 D17 -0.00639 0.00018 0.00020 0.00524 0.00561 -0.00078 D18 -3.13889 -0.00029 -0.00009 -0.00883 -0.00922 3.13508 D19 -3.09324 0.00028 -0.00101 0.02672 0.02514 -3.06810 D20 0.05745 -0.00019 -0.00130 0.01265 0.01031 0.06776 D21 0.00487 -0.00052 -0.00016 -0.01455 -0.01503 -0.01016 D22 -3.07840 -0.00061 -0.00149 0.00509 0.00247 -3.07593 D23 3.13728 -0.00001 0.00013 -0.00028 -0.00009 3.13719 D24 0.05401 -0.00010 -0.00119 0.01935 0.01741 0.07142 D25 -2.73816 0.00000 -0.00954 0.02370 0.01387 -2.72429 D26 0.40642 0.00003 -0.00966 0.02666 0.01665 0.42307 D27 0.41302 -0.00056 -0.00985 0.00818 -0.00133 0.41169 D28 -2.72559 -0.00053 -0.00997 0.01113 0.00145 -2.72413 D29 -2.32831 -0.00433 -0.00781 -0.21272 -0.22074 -2.54905 D30 0.80473 -0.00420 -0.00710 -0.22226 -0.22912 0.57560 D31 0.81039 -0.00436 -0.00770 -0.21565 -0.22358 0.58681 D32 -2.33975 -0.00424 -0.00699 -0.22519 -0.23197 -2.57172 D33 0.75748 -0.00309 -0.00556 -0.17490 -0.18060 0.57689 D34 -2.36439 -0.00381 -0.00665 -0.18166 -0.18822 -2.55261 D35 -2.38126 -0.00305 -0.00567 -0.17199 -0.17775 -2.55901 D36 0.78005 -0.00377 -0.00676 -0.17874 -0.18538 0.59468 D37 3.12074 -0.00037 0.00069 -0.02069 -0.02023 3.10051 D38 0.03652 -0.00060 -0.00068 -0.00552 -0.00706 0.02946 D39 -0.01285 -0.00041 0.00005 -0.01113 -0.01106 -0.02391 D40 -3.09707 -0.00064 -0.00132 0.00404 0.00212 -3.09496 D41 3.14110 -0.00020 -0.00021 -0.00115 -0.00148 3.13962 D42 0.06700 -0.00067 -0.00168 0.00795 0.00573 0.07273 D43 -0.00886 -0.00010 0.00046 -0.01093 -0.01064 -0.01950 D44 -3.08295 -0.00057 -0.00101 -0.00183 -0.00343 -3.08639 D45 0.02179 0.00058 -0.00041 0.02261 0.02202 0.04380 D46 -3.11539 0.00024 -0.00056 0.01531 0.01457 -3.10082 D47 3.10740 0.00061 0.00094 0.00413 0.00437 3.11177 D48 -0.02978 0.00027 0.00079 -0.00317 -0.00308 -0.03286 D49 -0.00879 -0.00028 0.00029 -0.01268 -0.01274 -0.02153 D50 3.13104 -0.00035 0.00021 -0.01229 -0.01237 3.11867 D51 3.12832 0.00006 0.00044 -0.00520 -0.00524 3.12309 D52 -0.01503 -0.00001 0.00036 -0.00482 -0.00486 -0.01990 D53 -0.01274 -0.00027 0.00021 -0.00976 -0.00981 -0.02255 D54 3.12072 -0.00002 0.00035 -0.00413 -0.00408 3.11664 D55 3.13062 -0.00020 0.00029 -0.01015 -0.01018 3.12043 D56 -0.01911 0.00005 0.00043 -0.00452 -0.00445 -0.02356 D57 0.02170 0.00042 -0.00060 0.02114 0.02049 0.04219 D58 3.09802 0.00057 0.00085 0.00755 0.00789 3.10591 D59 -3.11187 0.00018 -0.00073 0.01571 0.01488 -3.09700 D60 -0.03555 0.00033 0.00072 0.00212 0.00227 -0.03328 D61 -3.13747 -0.00041 -0.00037 -0.00720 -0.00774 3.13798 D62 0.06567 -0.00062 -0.00164 0.00531 0.00300 0.06867 D63 -0.01514 0.00024 0.00066 -0.00171 -0.00101 -0.01614 D64 -3.09519 0.00003 -0.00061 0.01080 0.00973 -3.08546 D65 3.11716 -0.00021 0.00082 -0.01548 -0.01458 3.10258 D66 0.03024 -0.00029 -0.00047 0.00318 0.00200 0.03224 D67 -0.00584 -0.00077 -0.00018 -0.02048 -0.02089 -0.02673 D68 -3.09276 -0.00085 -0.00146 -0.00182 -0.00432 -3.09708 D69 0.02333 0.00029 -0.00065 0.01735 0.01683 0.04016 D70 -3.11213 0.00017 -0.00073 0.01458 0.01391 -3.09823 D71 3.10528 0.00023 0.00061 0.00084 0.00096 3.10624 D72 -0.03018 0.00011 0.00054 -0.00192 -0.00196 -0.03214 D73 -0.01019 -0.00037 0.00012 -0.01207 -0.01216 -0.02235 D74 3.13008 -0.00014 0.00031 -0.00860 -0.00867 3.12141 D75 3.12519 -0.00024 0.00020 -0.00916 -0.00915 3.11604 D76 -0.01773 -0.00001 0.00039 -0.00569 -0.00566 -0.02339 D77 -0.01065 -0.00018 0.00036 -0.01046 -0.01055 -0.02119 D78 3.12577 0.00018 0.00053 -0.00247 -0.00256 3.12321 D79 3.13227 -0.00042 0.00017 -0.01393 -0.01404 3.11823 D80 -0.01450 -0.00006 0.00034 -0.00594 -0.00605 -0.02055 D81 0.01871 0.00073 -0.00031 0.02660 0.02600 0.04472 D82 3.10695 0.00063 0.00096 0.00487 0.00497 3.11192 D83 -3.11778 0.00038 -0.00048 0.01881 0.01808 -3.09969 D84 -0.02955 0.00028 0.00079 -0.00293 -0.00295 -0.03249 Item Value Threshold Converged? Maximum Force 0.008503 0.000450 NO RMS Force 0.002248 0.000300 NO Maximum Displacement 0.735034 0.001800 NO RMS Displacement 0.219026 0.001200 NO Predicted change in Energy=-1.050921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242460 -0.437231 -0.104643 2 6 0 0.268307 0.005678 1.222709 3 6 0 1.451402 0.447509 1.825236 4 6 0 2.627172 0.442915 1.102076 5 6 0 2.600932 -0.000339 -0.237462 6 6 0 1.406091 -0.436363 -0.847045 7 1 0 1.447841 -0.827939 -1.864374 8 6 0 3.779449 0.000680 -0.970982 9 6 0 3.748226 0.061653 -2.392830 10 6 0 4.744489 -0.627049 -3.109004 11 6 0 4.699757 -0.618626 -4.493125 12 6 0 3.705675 0.111108 -5.145325 13 6 0 2.733974 0.816716 -4.429644 14 6 0 2.733788 0.775480 -3.047297 15 1 0 2.016090 1.335420 -2.442418 16 1 0 1.986109 1.394879 -4.957320 17 1 0 3.685978 0.133273 -6.227952 18 1 0 5.432754 -1.172157 -5.066042 19 1 0 5.482458 -1.201588 -2.549154 20 6 0 5.033729 -0.066614 -0.304018 21 6 0 5.159744 -0.789117 0.892492 22 6 0 6.394218 -0.838213 1.513465 23 6 0 7.472423 -0.133770 0.969215 24 6 0 7.339785 0.602473 -0.208784 25 6 0 6.123673 0.619473 -0.870599 26 1 0 5.956924 1.198721 -1.778787 27 1 0 8.183591 1.154218 -0.603099 28 1 0 8.431052 -0.162446 1.472411 29 1 0 6.528116 -1.421439 2.415633 30 1 0 4.292876 -1.346487 1.257770 31 1 0 3.561793 0.835512 1.506418 32 1 0 1.440378 0.806558 2.846299 33 1 0 -0.650092 0.007996 1.797082 34 1 0 -0.682077 -0.792831 -0.540959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399536 0.000000 3 C 2.443101 1.399274 0.000000 4 C 2.813837 2.402076 1.380368 0.000000 5 C 2.402270 2.751958 2.403478 1.411213 0.000000 6 C 1.380289 2.402880 2.815025 2.462364 1.410444 7 H 2.168467 3.408270 3.903845 3.435944 2.159024 8 C 3.667778 4.140099 3.665827 2.412650 1.388148 9 C 4.216050 5.018475 4.818336 3.690052 2.442486 10 C 5.415762 6.261013 6.028749 4.833326 3.637768 11 C 6.257729 7.259357 7.184020 6.060425 4.785187 12 C 6.140278 7.237298 7.333733 6.348487 5.031898 13 C 5.146422 6.219839 6.395688 5.545364 4.273134 14 C 4.041855 4.990405 5.049124 4.164043 2.917999 15 H 3.428301 4.272718 4.395467 3.705863 2.643506 16 H 5.472240 6.563039 6.869242 6.167128 4.960010 17 H 7.048277 8.198116 8.363367 7.412574 6.089429 18 H 7.217669 8.222360 8.121834 6.966019 5.719052 19 H 5.832449 6.547657 6.172862 4.918183 3.884600 20 C 4.809716 5.004535 4.198942 2.833414 2.434610 21 C 5.029690 4.966578 4.018837 2.824137 2.906284 22 C 6.373632 6.190596 5.116807 4.000146 4.261080 23 C 7.315574 7.209923 6.109283 4.881257 5.020488 24 C 7.173831 7.239554 6.231717 4.894133 4.777126 25 C 6.024282 6.248519 5.396963 4.018474 3.632456 26 H 6.175289 6.541613 5.818336 4.467423 3.882797 27 H 8.114353 8.203928 7.191565 5.855541 5.712510 28 H 8.343599 8.168293 7.015129 5.847105 6.077849 29 H 6.843239 6.530309 5.441926 4.518696 4.947849 30 H 4.369071 4.245790 3.407992 2.449647 2.628784 31 H 3.902994 3.408249 2.169318 1.091394 2.159402 32 H 3.419075 2.156665 1.082408 2.140802 3.392278 33 H 2.147425 1.083220 2.147148 3.378261 3.835178 34 H 1.082401 2.156704 3.418926 3.895864 3.390914 6 7 8 9 10 6 C 0.000000 7 H 1.090887 0.000000 8 C 2.416443 2.630808 0.000000 9 C 2.850100 2.522382 1.423497 0.000000 10 C 4.037044 3.529496 2.428268 1.407038 0.000000 11 C 4.916845 4.186777 3.692696 2.404045 1.384870 12 C 4.905408 4.091975 4.176455 2.753269 2.402210 13 C 4.021007 3.307512 3.704224 2.397382 2.805480 14 C 2.841206 2.371480 2.450470 1.402483 2.452307 15 H 2.461002 2.310230 2.656330 2.150636 3.426336 16 H 4.536985 3.846682 4.588109 3.385138 3.887560 17 H 5.871672 4.997399 5.259473 3.836296 3.380292 18 H 5.878380 5.123348 4.569298 3.392047 2.144959 19 H 4.483249 4.109340 2.614635 2.151227 1.090012 20 C 3.686645 3.984083 1.422177 2.456034 2.875011 21 C 4.152148 4.623856 2.449802 3.675532 4.026248 22 C 5.533074 5.989704 3.703139 4.803142 4.912577 23 C 6.339617 6.693779 4.173787 5.021073 4.931208 24 C 6.057663 6.285066 3.690406 4.238140 4.081490 25 C 4.834348 4.994596 2.426596 2.875951 2.909711 26 H 4.924605 4.944341 2.613284 2.558969 2.563769 27 H 6.965914 7.133729 4.567544 4.906046 4.613013 28 H 7.403039 7.768027 5.256823 6.076114 5.898811 29 H 6.152282 6.669325 4.587674 5.748797 5.859521 30 H 3.686746 4.255690 2.654393 3.950491 4.448624 31 H 3.435622 4.312551 2.623324 3.979666 4.983971 32 H 3.897026 4.986189 4.548882 5.773172 6.959742 33 H 3.378868 4.301903 5.223319 6.074820 7.319458 34 H 2.140374 2.507830 4.551900 4.877208 6.005826 11 12 13 14 15 11 C 0.000000 12 C 1.395018 0.000000 13 C 2.434859 1.397957 0.000000 14 C 2.810513 2.405759 1.382962 0.000000 15 H 3.902021 3.414578 2.175656 1.092933 0.000000 16 H 3.410801 2.154141 1.082597 2.142631 2.515783 17 H 2.145396 1.083033 2.146466 3.381666 4.308590 18 H 1.082550 2.153104 3.412335 3.892690 4.984470 19 H 2.175200 3.408847 3.894093 3.422299 4.296919 20 C 4.238499 5.023302 4.805198 3.677557 3.955326 21 C 5.407914 6.275346 6.065327 4.884175 5.051519 22 C 6.244882 7.243546 7.173334 6.066572 6.288219 23 C 6.144910 7.185816 7.245964 6.278038 6.600707 24 C 5.178456 6.149604 6.251004 5.413159 5.819627 25 C 4.084498 4.937452 4.918919 4.031584 4.455944 26 H 3.500122 4.193401 4.190511 3.489535 3.998659 27 H 5.514742 6.463097 6.667434 5.984805 6.438478 28 H 7.051120 8.136243 8.261338 7.332549 7.662978 29 H 7.191547 8.214801 8.140188 7.004782 7.180481 30 H 5.811036 6.593104 6.281425 5.046494 5.105661 31 H 6.277260 6.692619 5.993535 4.628770 4.269942 32 H 8.156093 8.335543 7.390050 6.033933 5.346182 33 H 8.281319 8.196362 7.132885 5.958832 5.181114 34 H 6.679379 6.424146 5.420509 4.517683 3.927480 16 17 18 19 20 16 H 0.000000 17 H 2.468949 0.000000 18 H 4.298936 2.470912 0.000000 19 H 4.976481 4.306130 2.517551 0.000000 20 C 5.751275 6.078600 4.904928 2.555417 0.000000 21 C 7.004434 7.329633 5.977072 3.481265 1.403399 22 C 8.141817 8.258807 6.657766 4.179500 2.397820 23 C 8.219502 8.136811 6.454675 4.180803 2.751883 24 C 7.199885 7.056971 5.511717 3.490219 2.403048 25 C 5.867024 5.905928 4.614006 2.558313 1.407020 26 H 5.090081 5.107588 4.086791 2.565164 2.151350 27 H 7.577990 7.273914 5.735589 4.078366 3.391387 28 H 9.236016 9.049794 7.263655 5.093820 3.834930 29 H 9.106146 9.230733 7.565541 5.078468 3.386037 30 H 7.173814 7.654675 6.428088 3.991086 2.150842 31 H 6.676494 7.767177 7.122391 4.928123 2.501621 32 H 7.844769 9.372196 9.080722 7.034343 4.857891 33 H 7.382069 9.122410 9.246418 7.613214 6.060199 34 H 5.604421 7.230454 7.616523 6.496262 5.766625 21 22 23 24 25 21 C 0.000000 22 C 1.382731 0.000000 23 C 2.404964 1.398203 0.000000 24 C 2.811034 2.436353 1.395467 0.000000 25 C 2.453931 2.807455 2.402377 1.384636 0.000000 26 H 3.423847 3.896055 3.409367 2.175482 1.090018 27 H 3.893199 3.413426 2.153333 1.082550 2.144941 28 H 3.380899 2.146401 1.083051 2.145317 3.380102 29 H 2.142949 1.082584 2.154515 3.412124 3.889501 30 H 1.093412 2.177008 3.415182 3.902933 3.427356 31 H 2.360037 3.289991 4.064618 4.155653 3.501444 32 H 4.494132 5.387231 6.386958 6.646668 5.981938 33 H 5.933622 7.100621 8.165825 8.259239 7.305773 34 H 6.015120 7.368628 8.319306 8.149078 6.958555 26 27 28 29 30 26 H 0.000000 27 H 2.518385 0.000000 28 H 4.306318 2.470341 0.000000 29 H 4.978419 4.299692 2.468987 0.000000 30 H 4.297420 4.985381 4.309585 2.518444 0.000000 31 H 4.081807 5.090447 4.970590 3.836610 2.314612 32 H 6.476450 7.582225 7.189997 5.570864 3.910981 33 H 7.606401 9.225435 9.088544 7.345240 5.153485 34 H 7.040940 9.077165 9.354152 7.818149 5.319033 31 32 33 34 31 H 0.000000 32 H 2.509287 0.000000 33 H 4.302237 2.471562 0.000000 34 H 4.985347 4.305389 2.471595 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047487 3.659604 -0.495196 2 6 0 -1.220866 3.983267 0.000006 3 6 0 -2.086122 3.002282 0.496964 4 6 0 -1.689541 1.680110 0.495772 5 6 0 -0.409338 1.353686 -0.000264 6 6 0 0.466003 2.344298 -0.492015 7 1 0 1.419991 2.035915 -0.921947 8 6 0 -0.003207 0.026284 0.003819 9 6 0 1.380375 -0.308419 0.008072 10 6 0 1.785532 -1.466324 -0.681028 11 6 0 3.133793 -1.779111 -0.728150 12 6 0 4.051129 -0.974744 -0.051714 13 6 0 3.640909 0.159573 0.654918 14 6 0 2.304404 0.514776 0.667980 15 1 0 1.929509 1.372832 1.231625 16 1 0 4.368084 0.755655 1.191498 17 1 0 5.102485 -1.233923 -0.072599 18 1 0 3.474194 -2.643621 -1.283726 19 1 0 1.029991 -2.044509 -1.212994 20 6 0 -0.971779 -1.015064 -0.003318 21 6 0 -2.191781 -0.840536 -0.674632 22 6 0 -3.110053 -1.874290 -0.665931 23 6 0 -2.829381 -3.044790 0.045494 24 6 0 -1.624937 -3.207935 0.731079 25 6 0 -0.673380 -2.202947 0.689212 26 1 0 0.272252 -2.266228 1.227649 27 1 0 -1.435790 -4.115830 1.289528 28 1 0 -3.562297 -3.842000 0.062512 29 1 0 -4.041628 -1.780881 -1.209466 30 1 0 -2.347232 0.082079 -1.240462 31 1 0 -2.301949 0.887417 0.929056 32 1 0 -3.053052 3.281416 0.895383 33 1 0 -1.539875 5.018448 0.000042 34 1 0 0.689841 4.434920 -0.892507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4189524 0.4149801 0.2218031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1284.6332307323 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.07D-06 NBF= 603 NBsUse= 598 1.00D-06 EigRej= 9.40D-07 NBFU= 598 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.888281 0.004471 -0.001633 0.459275 Ang= 54.68 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -733.001863954 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000937741 -0.000051911 0.000653612 2 6 -0.000595434 0.000028643 0.000309867 3 6 -0.000964538 0.000121852 0.000371860 4 6 -0.008604846 0.005701682 0.003383913 5 6 -0.016103256 0.001017254 0.009687319 6 6 -0.006669954 -0.005795236 0.006216922 7 1 -0.004381845 0.000731599 0.009184554 8 6 0.015210078 -0.000695306 -0.009762112 9 6 0.004186627 -0.002011932 0.000171387 10 6 -0.002160100 -0.003055112 -0.008082490 11 6 0.002218247 -0.000550244 0.001769410 12 6 -0.001202813 0.000678615 -0.001082086 13 6 -0.001624833 0.000333787 -0.000459530 14 6 0.000418030 0.007363538 -0.006605213 15 1 0.004727648 -0.001803427 -0.009009650 16 1 0.000195533 -0.000119848 -0.000447295 17 1 0.000038945 0.000043265 -0.000224060 18 1 -0.000230475 0.000052883 -0.000389531 19 1 -0.003363850 0.001949221 -0.007646213 20 6 0.003093669 0.001703634 -0.004009367 21 6 0.005811556 -0.007126238 0.002135730 22 6 -0.000108615 -0.000214410 0.001341393 23 6 0.000527661 -0.000637368 0.001484067 24 6 -0.000390871 0.000470707 -0.002431978 25 6 0.006230178 0.002912045 0.005919808 26 1 0.005296799 -0.002008394 0.006399817 27 1 0.000264842 -0.000077917 0.000391564 28 1 0.000212915 -0.000028598 0.000080485 29 1 0.000480614 0.000110871 0.000012087 30 1 0.010646429 0.001771919 -0.000195927 31 1 -0.010741154 -0.000782249 -0.000088832 32 1 -0.000819296 -0.000030584 0.000103184 33 1 -0.000185583 -0.000045736 0.000110102 34 1 -0.000474570 0.000042992 0.000707200 ------------------------------------------------------------------- Cartesian Forces: Max 0.016103256 RMS 0.004356418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059045093 RMS 0.007765260 Search for a local minimum. Step number 4 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 7.74D-03 DEPred=-1.05D-02 R=-7.37D-01 Trust test=-7.37D-01 RLast= 6.84D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00303 0.00304 0.01268 0.01279 Eigenvalues --- 0.01292 0.01716 0.01726 0.01726 0.01842 Eigenvalues --- 0.01969 0.01974 0.02035 0.02037 0.02040 Eigenvalues --- 0.02168 0.02179 0.02181 0.02304 0.02304 Eigenvalues --- 0.02304 0.02308 0.02308 0.02308 0.02310 Eigenvalues --- 0.02311 0.02311 0.02312 0.02312 0.02312 Eigenvalues --- 0.04378 0.12631 0.15942 0.15950 0.15955 Eigenvalues --- 0.15960 0.15974 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16080 0.20862 0.21986 0.21993 0.22000 Eigenvalues --- 0.22003 0.22003 0.22377 0.23470 0.23560 Eigenvalues --- 0.24453 0.24996 0.25000 0.25021 0.27741 Eigenvalues --- 0.28950 0.32062 0.35223 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35678 0.35678 0.35684 Eigenvalues --- 0.35684 0.35686 0.38388 0.38433 0.39077 Eigenvalues --- 0.39360 0.39372 0.39372 0.39372 0.39489 Eigenvalues --- 0.39586 0.39593 0.39932 0.44445 0.45116 Eigenvalues --- 0.45118 0.45141 0.46588 0.46651 0.47822 Eigenvalues --- 0.48445 0.48466 0.48466 0.48602 0.48604 Eigenvalues --- 0.48767 RFO step: Lambda=-1.01528416D-02 EMin= 2.85535462D-03 Quartic linear search produced a step of -0.63459. Iteration 1 RMS(Cart)= 0.16020507 RMS(Int)= 0.01432820 Iteration 2 RMS(Cart)= 0.05721643 RMS(Int)= 0.00123641 Iteration 3 RMS(Cart)= 0.00209570 RMS(Int)= 0.00027968 Iteration 4 RMS(Cart)= 0.00000254 RMS(Int)= 0.00027967 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64474 -0.00596 -0.00539 -0.00144 -0.00681 2.63793 R2 2.60837 0.00223 0.00124 0.00071 0.00195 2.61032 R3 2.04544 0.00011 0.00005 0.00017 0.00023 2.04567 R4 2.64424 -0.00582 -0.00512 -0.00167 -0.00677 2.63748 R5 2.04699 0.00022 -0.00055 0.00072 0.00016 2.04715 R6 2.60852 0.00225 0.00094 0.00153 0.00246 2.61097 R7 2.04545 0.00010 0.00003 0.00021 0.00024 2.04570 R8 2.66681 0.01109 0.00618 0.01248 0.01863 2.68543 R9 2.06244 -0.00951 -0.01387 -0.00418 -0.01805 2.04439 R10 2.66535 0.01118 0.00765 0.00928 0.01692 2.68227 R11 2.62322 0.05905 0.04935 0.06465 0.11400 2.73722 R12 2.06148 -0.00900 -0.01448 -0.00087 -0.01535 2.04613 R13 2.69002 0.03202 0.02478 0.04118 0.06596 2.75598 R14 2.68753 0.03365 0.02332 0.04974 0.07306 2.76059 R15 2.65892 0.00910 0.00883 0.00252 0.01130 2.67021 R16 2.65031 0.01200 0.01319 0.00305 0.01619 2.66650 R17 2.61703 -0.00013 -0.00119 0.00015 -0.00106 2.61597 R18 2.05982 -0.00723 -0.01007 -0.00345 -0.01351 2.04631 R19 2.63620 -0.00223 -0.00285 0.00117 -0.00162 2.63458 R20 2.04572 0.00002 -0.00002 0.00007 0.00005 2.04577 R21 2.64176 -0.00402 -0.00255 -0.00348 -0.00597 2.63579 R22 2.04664 0.00022 -0.00042 0.00053 0.00012 2.04675 R23 2.61342 0.00090 -0.00082 0.00249 0.00167 2.61509 R24 2.04581 0.00002 -0.00001 0.00010 0.00009 2.04590 R25 2.06534 -0.00901 -0.01425 -0.00270 -0.01695 2.04840 R26 2.65204 0.01157 0.01151 0.00657 0.01805 2.67009 R27 2.65888 0.00920 0.00799 0.00469 0.01267 2.67155 R28 2.61298 0.00110 -0.00052 0.00224 0.00170 2.61469 R29 2.06625 -0.00941 -0.01406 -0.00473 -0.01879 2.04746 R30 2.64222 -0.00426 -0.00269 -0.00379 -0.00645 2.63577 R31 2.04579 0.00001 -0.00000 0.00011 0.00010 2.04589 R32 2.63705 -0.00270 -0.00296 0.00051 -0.00241 2.63464 R33 2.04667 0.00023 -0.00045 0.00060 0.00015 2.04682 R34 2.61658 0.00011 -0.00097 -0.00004 -0.00102 2.61556 R35 2.04572 0.00002 -0.00002 0.00007 0.00005 2.04577 R36 2.05983 -0.00721 -0.00987 -0.00392 -0.01380 2.04604 A1 2.08788 0.00255 0.00901 -0.00336 0.00566 2.09354 A2 2.09677 -0.00214 0.00438 -0.00597 -0.00159 2.09518 A3 2.09841 -0.00041 -0.01338 0.00938 -0.00402 2.09440 A4 2.12226 -0.00349 -0.02510 0.00929 -0.01578 2.10648 A5 2.08050 0.00172 0.01256 -0.00477 0.00778 2.08828 A6 2.08043 0.00177 0.01254 -0.00454 0.00798 2.08841 A7 2.08696 0.00274 0.00929 -0.00291 0.00637 2.09333 A8 2.09708 -0.00221 0.00441 -0.00654 -0.00212 2.09496 A9 2.09899 -0.00054 -0.01366 0.00940 -0.00425 2.09474 A10 2.07429 0.01032 0.03000 -0.00168 0.02831 2.10260 A11 2.13428 -0.00999 -0.05549 0.01677 -0.03859 2.09570 A12 2.07211 -0.00037 0.02630 -0.01645 0.00988 2.08199 A13 2.12127 -0.02266 -0.05304 -0.00123 -0.05433 2.06694 A14 2.07780 0.01262 0.02370 0.01490 0.03862 2.11642 A15 2.08410 0.01003 0.02932 -0.01379 0.01554 2.09964 A16 2.07362 0.01054 0.02989 -0.00034 0.02958 2.10320 A17 2.13368 -0.00987 -0.05633 0.02043 -0.03578 2.09790 A18 2.07327 -0.00071 0.02720 -0.02112 0.00607 2.07934 A19 2.10507 0.00233 0.01612 -0.02439 -0.00826 2.09681 A20 2.09545 0.00656 0.00820 0.01616 0.02436 2.11980 A21 2.08266 -0.00888 -0.02432 0.00823 -0.01609 2.06657 A22 2.06225 0.00937 0.01361 0.01587 0.02940 2.09165 A23 2.09876 0.00818 0.03665 -0.02350 0.01309 2.11185 A24 2.12205 -0.01754 -0.05019 0.00795 -0.04241 2.07964 A25 2.07473 0.00789 0.02920 -0.00774 0.02143 2.09616 A26 2.06683 0.00074 0.02252 -0.00771 0.01482 2.08165 A27 2.13935 -0.00864 -0.05115 0.01536 -0.03572 2.10363 A28 2.08687 0.00233 0.00761 -0.00070 0.00697 2.09384 A29 2.09898 -0.00071 -0.01218 0.00545 -0.00676 2.09222 A30 2.09734 -0.00162 0.00457 -0.00478 -0.00024 2.09710 A31 2.11765 -0.00224 -0.02166 0.00791 -0.01361 2.10403 A32 2.08405 0.00111 0.01024 -0.00338 0.00678 2.09082 A33 2.08149 0.00113 0.01143 -0.00453 0.00681 2.08830 A34 2.09066 0.00146 0.00845 -0.00500 0.00355 2.09421 A35 2.09462 -0.00124 0.00452 -0.00342 0.00105 2.09567 A36 2.09790 -0.00022 -0.01298 0.00843 -0.00460 2.09330 A37 2.07318 0.00812 0.02719 -0.00334 0.02383 2.09702 A38 2.06858 0.00089 0.02783 -0.01509 0.01274 2.08132 A39 2.13887 -0.00902 -0.05460 0.01862 -0.03596 2.10292 A40 2.09831 0.00888 0.03131 -0.01222 0.01881 2.11713 A41 2.06153 0.00918 0.01768 0.01026 0.02765 2.08918 A42 2.12327 -0.01806 -0.04905 0.00248 -0.04683 2.07644 A43 2.07297 0.00824 0.02660 -0.00107 0.02554 2.09851 A44 2.06697 0.00105 0.02808 -0.01411 0.01397 2.08095 A45 2.14085 -0.00930 -0.05416 0.01478 -0.03933 2.10152 A46 2.08950 0.00177 0.00866 -0.00435 0.00436 2.09386 A47 2.09879 -0.00038 -0.01333 0.00863 -0.00473 2.09406 A48 2.09489 -0.00139 0.00466 -0.00428 0.00036 2.09525 A49 2.11894 -0.00250 -0.02198 0.00730 -0.01462 2.10432 A50 2.08100 0.00126 0.01154 -0.00423 0.00725 2.08826 A51 2.08324 0.00124 0.01044 -0.00309 0.00730 2.09054 A52 2.08684 0.00229 0.00776 -0.00095 0.00684 2.09368 A53 2.09705 -0.00163 0.00479 -0.00523 -0.00046 2.09659 A54 2.09929 -0.00066 -0.01256 0.00615 -0.00642 2.09288 A55 2.07363 0.00828 0.02859 -0.00449 0.02411 2.09774 A56 2.06705 0.00052 0.02297 -0.00955 0.01341 2.08045 A57 2.14019 -0.00881 -0.05088 0.01360 -0.03719 2.10300 D1 -0.00499 0.00000 0.00149 -0.00185 -0.00007 -0.00507 D2 3.13488 -0.00001 0.00433 -0.00886 -0.00437 3.13051 D3 3.11997 -0.00011 0.00182 0.00175 0.00397 3.12395 D4 -0.02334 -0.00011 0.00466 -0.00526 -0.00032 -0.02366 D5 0.01281 0.00014 -0.00843 0.01775 0.00950 0.02232 D6 3.07583 -0.00048 0.00587 0.00123 0.00784 3.08367 D7 -3.11214 0.00026 -0.00893 0.01430 0.00544 -3.10670 D8 -0.04912 -0.00035 0.00537 -0.00222 0.00377 -0.04535 D9 -0.00611 -0.00004 0.00460 -0.01036 -0.00565 -0.01176 D10 3.11699 -0.00016 0.00765 -0.01332 -0.00559 3.11140 D11 3.13720 -0.00004 0.00176 -0.00335 -0.00135 3.13585 D12 -0.02288 -0.00015 0.00482 -0.00632 -0.00130 -0.02418 D13 0.00878 0.00010 -0.00334 0.00593 0.00236 0.01114 D14 3.07332 -0.00055 0.01209 -0.01564 -0.00300 3.07032 D15 -3.11431 0.00024 -0.00653 0.00907 0.00228 -3.11203 D16 -0.04977 -0.00042 0.00890 -0.01250 -0.00308 -0.05285 D17 -0.00078 -0.00008 -0.00356 0.01033 0.00651 0.00574 D18 3.13508 -0.00005 0.00585 -0.01409 -0.00802 3.12706 D19 -3.06810 0.00101 -0.01595 0.02966 0.01401 -3.05409 D20 0.06776 0.00104 -0.00654 0.00524 -0.00052 0.06724 D21 -0.01016 0.00000 0.00954 -0.02235 -0.01240 -0.02256 D22 -3.07593 0.00103 -0.00157 -0.00827 -0.00883 -3.08476 D23 3.13719 -0.00004 0.00006 0.00206 0.00191 3.13910 D24 0.07142 0.00100 -0.01105 0.01615 0.00548 0.07690 D25 -2.72429 0.01039 -0.00880 0.29083 0.28243 -2.44186 D26 0.42307 0.01028 -0.01056 0.29011 0.27997 0.70304 D27 0.41169 0.01031 0.00084 0.26698 0.26740 0.67909 D28 -2.72413 0.01020 -0.00092 0.26626 0.26493 -2.45920 D29 -2.54905 0.00634 0.14008 -0.19898 -0.05905 -2.60810 D30 0.57560 0.00708 0.14540 -0.17745 -0.03189 0.54372 D31 0.58681 0.00650 0.14188 -0.19824 -0.05652 0.53029 D32 -2.57172 0.00724 0.14720 -0.17671 -0.02936 -2.60108 D33 0.57689 0.00749 0.11460 -0.08228 0.03294 0.60983 D34 -2.55261 0.00669 0.11944 -0.13005 -0.01119 -2.56380 D35 -2.55901 0.00735 0.11280 -0.08288 0.03050 -2.52851 D36 0.59468 0.00655 0.11764 -0.13065 -0.01363 0.58104 D37 3.10051 0.00059 0.01284 -0.00330 0.00963 3.11014 D38 0.02946 0.00101 0.00448 -0.00264 0.00225 0.03171 D39 -0.02391 -0.00043 0.00702 -0.02481 -0.01758 -0.04149 D40 -3.09496 -0.00000 -0.00134 -0.02415 -0.02496 -3.11992 D41 3.13962 -0.00024 0.00094 -0.01304 -0.01174 3.12788 D42 0.07273 0.00032 -0.00363 -0.01674 -0.01993 0.05280 D43 -0.01950 0.00080 0.00675 0.00930 0.01594 -0.00356 D44 -3.08639 0.00136 0.00218 0.00560 0.00775 -3.07863 D45 0.04380 -0.00003 -0.01397 0.02219 0.00852 0.05232 D46 -3.10082 0.00018 -0.00925 0.01199 0.00301 -3.09781 D47 3.11177 -0.00003 -0.00277 0.02047 0.01817 3.12994 D48 -0.03286 0.00017 0.00195 0.01027 0.01267 -0.02019 D49 -0.02153 0.00042 0.00809 -0.00514 0.00325 -0.01828 D50 3.11867 0.00018 0.00785 -0.01136 -0.00335 3.11532 D51 3.12309 0.00022 0.00332 0.00504 0.00879 3.13187 D52 -0.01990 -0.00003 0.00309 -0.00118 0.00219 -0.01771 D53 -0.02255 0.00006 0.00623 -0.01073 -0.00440 -0.02695 D54 3.11664 -0.00030 0.00259 -0.00671 -0.00405 3.11259 D55 3.12043 0.00031 0.00646 -0.00452 0.00218 3.12261 D56 -0.02356 -0.00006 0.00283 -0.00050 0.00253 -0.02103 D57 0.04219 -0.00049 -0.01300 0.00831 -0.00476 0.03743 D58 3.10591 -0.00059 -0.00501 0.01061 0.00577 3.11168 D59 -3.09700 -0.00012 -0.00944 0.00430 -0.00512 -3.10211 D60 -0.03328 -0.00022 -0.00144 0.00660 0.00541 -0.02786 D61 3.13798 -0.00028 0.00491 -0.02439 -0.01897 3.11900 D62 0.06867 0.00038 -0.00190 -0.01910 -0.02030 0.04837 D63 -0.01614 0.00076 0.00064 0.02515 0.02536 0.00922 D64 -3.08546 0.00142 -0.00617 0.03044 0.02404 -3.06142 D65 3.10258 0.00059 0.00925 0.00658 0.01558 3.11816 D66 0.03224 0.00102 -0.00127 0.01276 0.01175 0.04398 D67 -0.02673 -0.00042 0.01326 -0.04181 -0.02799 -0.05472 D68 -3.09708 0.00001 0.00274 -0.03562 -0.03182 -3.12890 D69 0.04016 -0.00045 -0.01068 0.00356 -0.00742 0.03274 D70 -3.09823 -0.00009 -0.00883 0.00395 -0.00503 -3.10326 D71 3.10624 -0.00064 -0.00061 -0.00327 -0.00371 3.10253 D72 -0.03214 -0.00028 0.00124 -0.00287 -0.00132 -0.03347 D73 -0.02235 0.00002 0.00772 -0.01560 -0.00782 -0.03018 D74 3.12141 0.00029 0.00550 -0.00270 0.00312 3.12452 D75 3.11604 -0.00034 0.00580 -0.01597 -0.01022 3.10582 D76 -0.02339 -0.00007 0.00359 -0.00307 0.00072 -0.02267 D77 -0.02119 0.00042 0.00669 -0.00139 0.00573 -0.01546 D78 3.12321 0.00026 0.00162 0.01008 0.01231 3.13553 D79 3.11823 0.00016 0.00891 -0.01430 -0.00522 3.11300 D80 -0.02055 -0.00001 0.00384 -0.00284 0.00136 -0.01919 D81 0.04472 0.00002 -0.01650 0.02922 0.01318 0.05790 D82 3.11192 0.00002 -0.00315 0.02173 0.01928 3.13119 D83 -3.09969 0.00019 -0.01148 0.01773 0.00662 -3.09308 D84 -0.03249 0.00019 0.00187 0.01024 0.01272 -0.01978 Item Value Threshold Converged? Maximum Force 0.059045 0.000450 NO RMS Force 0.007765 0.000300 NO Maximum Displacement 0.953891 0.001800 NO RMS Displacement 0.208341 0.001200 NO Predicted change in Energy=-1.025481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228169 -0.681044 0.043878 2 6 0 0.142635 0.031516 1.241197 3 6 0 1.242065 0.739557 1.728939 4 6 0 2.434556 0.727798 1.031205 5 6 0 2.547971 0.009680 -0.189813 6 6 0 1.408503 -0.684730 -0.673649 7 1 0 1.496432 -1.278964 -1.574499 8 6 0 3.784391 0.000320 -0.944305 9 6 0 3.754658 0.086397 -2.399861 10 6 0 4.767639 -0.537809 -3.161994 11 6 0 4.724371 -0.491229 -4.544844 12 6 0 3.714857 0.225106 -5.186269 13 6 0 2.730750 0.880586 -4.446442 14 6 0 2.732839 0.796561 -3.065152 15 1 0 1.988441 1.325227 -2.480888 16 1 0 1.965967 1.456881 -4.951525 17 1 0 3.697735 0.279966 -6.267837 18 1 0 5.479802 -1.005048 -5.125606 19 1 0 5.541365 -1.100297 -2.654502 20 6 0 5.081874 -0.098438 -0.280348 21 6 0 5.250374 -0.870959 0.890657 22 6 0 6.495172 -0.970684 1.486453 23 6 0 7.580530 -0.275613 0.953244 24 6 0 7.432400 0.493968 -0.199826 25 6 0 6.204435 0.557737 -0.835244 26 1 0 6.077257 1.160329 -1.725742 27 1 0 8.278318 1.035043 -0.604335 28 1 0 8.549109 -0.344782 1.433080 29 1 0 6.627166 -1.592211 2.363030 30 1 0 4.410551 -1.435958 1.277146 31 1 0 3.267679 1.328255 1.371412 32 1 0 1.155649 1.311336 2.644083 33 1 0 -0.788550 0.039513 1.794718 34 1 0 -0.626028 -1.239958 -0.316416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395934 0.000000 3 C 2.426009 1.395693 0.000000 4 C 2.797819 2.404539 1.381668 0.000000 5 C 2.431706 2.798912 2.433048 1.421070 0.000000 6 C 1.381320 2.404593 2.797986 2.440194 1.419398 7 H 2.141295 3.387960 3.879670 3.420068 2.164185 8 C 3.753329 4.247327 3.762463 2.500784 1.448475 9 C 4.358549 5.129037 4.877164 3.731792 2.519184 10 C 5.559220 6.411153 6.163000 4.962656 3.749737 11 C 6.427148 7.398908 7.280223 6.149927 4.894274 12 C 6.350791 7.355989 7.362029 6.367798 5.135426 13 C 5.372576 6.306227 6.353850 5.487776 4.348652 14 C 4.257083 5.083217 5.020854 4.107778 2.986793 15 H 3.673980 4.351391 4.315407 3.590367 2.700511 16 H 5.704797 6.611052 6.757750 6.045179 5.010690 17 H 7.266304 8.311803 8.377946 7.421064 6.191719 18 H 7.376191 8.372336 8.245414 7.083968 5.829868 19 H 5.973866 6.753055 6.409649 5.155447 4.033255 20 C 4.899286 5.169920 4.414023 3.067756 2.537824 21 C 5.096630 5.198686 4.400343 3.241081 3.040710 22 C 6.437409 6.435782 5.529815 4.425008 4.399020 23 C 7.419470 7.449801 6.465943 5.243469 5.168619 24 C 7.303491 7.445206 6.488505 5.152530 4.908389 25 C 6.166294 6.429147 5.588668 4.210052 3.753222 26 H 6.382322 6.730281 5.957429 4.588803 4.017329 27 H 8.256514 8.402523 7.418918 6.076096 5.836101 28 H 8.442808 8.417080 7.392985 6.220908 6.226804 29 H 6.867012 6.778211 5.902417 4.973347 5.071774 30 H 4.425287 4.513301 3.869921 2.940559 2.776877 31 H 3.877918 3.385910 2.139510 1.081843 2.166574 32 H 3.404536 2.152261 1.082538 2.139508 3.415236 33 H 2.149037 1.083307 2.148903 3.383060 3.882219 34 H 1.082520 2.152591 3.404663 3.880118 3.413487 6 7 8 9 10 6 C 0.000000 7 H 1.082764 0.000000 8 C 2.487447 2.696010 0.000000 9 C 3.013119 2.764962 1.458402 0.000000 10 C 4.182971 3.710829 2.484855 1.413015 0.000000 11 C 5.100841 4.456800 3.753540 2.423829 1.384311 12 C 5.148865 4.497613 4.248485 2.790142 2.405843 13 C 4.293311 3.799376 3.761648 2.422317 2.794740 14 C 3.109241 2.838759 2.497550 1.411049 2.435228 15 H 2.764484 2.800969 2.709594 2.158885 3.414491 16 H 4.816377 4.371455 4.635304 3.404207 3.876929 17 H 6.120961 5.413264 5.331576 3.873235 3.385220 18 H 6.041358 5.343466 4.622603 3.405446 2.140388 19 H 4.601850 4.190442 2.687580 2.159955 1.082863 20 C 3.740599 3.990471 1.460840 2.507589 2.931838 21 C 4.152313 4.509494 2.505058 3.739145 4.094875 22 C 5.533716 5.869571 3.768257 4.871475 4.977932 23 C 6.395942 6.664267 4.252940 5.100163 4.991621 24 C 6.156393 6.345765 3.755783 4.304888 4.115817 25 C 4.956894 5.107373 2.485804 2.944757 2.945907 26 H 5.129172 5.192012 2.685796 2.646173 2.581006 27 H 7.082145 7.231170 4.624025 4.958562 4.619561 28 H 7.452659 7.723891 5.336065 6.153383 5.954115 29 H 6.105684 6.475082 4.642843 5.809833 5.924145 30 H 3.658174 4.080272 2.718422 4.033379 4.543143 31 H 3.419199 4.314313 2.718998 4.000232 5.126777 32 H 3.880150 4.962079 4.637411 5.804885 7.083526 33 H 3.382958 4.279153 5.330626 6.183642 7.468168 34 H 2.138973 2.467616 4.624319 5.028952 6.138564 11 12 13 14 15 11 C 0.000000 12 C 1.394159 0.000000 13 C 2.422000 1.394800 0.000000 14 C 2.795369 2.406254 1.383845 0.000000 15 H 3.878755 3.392619 2.147587 1.083965 0.000000 16 H 3.401369 2.151974 1.082643 2.140681 2.474244 17 H 2.148820 1.083094 2.147857 3.384537 4.284302 18 H 1.082576 2.152206 3.402084 3.877767 4.961282 19 H 2.147518 3.391558 3.877435 3.413872 4.305412 20 C 4.297443 5.103085 4.882890 3.751549 4.054445 21 C 5.474079 6.363033 6.156382 4.976648 5.179840 22 C 6.304137 7.327024 7.266176 6.164042 6.428189 23 C 6.199444 7.272397 7.349407 6.387267 6.754806 24 C 5.213753 6.225514 6.347341 5.512489 5.960782 25 C 4.129413 5.023948 5.021103 4.132978 4.590402 26 H 3.536280 4.293113 4.321988 3.620978 4.161232 27 H 5.521562 6.517307 6.749900 6.071641 6.570251 28 H 7.098285 8.216480 8.362034 7.440817 7.819875 29 H 7.249242 8.293136 8.225916 7.094870 7.313874 30 H 5.906485 6.709610 6.399029 5.162792 5.254863 31 H 6.358817 6.664839 5.859703 4.500206 4.059146 32 H 8.225916 8.309263 7.276128 5.945409 5.192212 33 H 8.418078 8.309591 7.214219 6.049102 5.257904 34 H 6.860536 6.686192 5.729029 4.794262 4.254476 16 17 18 19 20 16 H 0.000000 17 H 2.473223 0.000000 18 H 4.294001 2.476230 0.000000 19 H 4.959732 4.284890 2.473705 0.000000 20 C 5.826473 6.157033 4.945383 2.617530 0.000000 21 C 7.094875 7.414806 6.022129 3.564467 1.412952 22 C 8.237373 8.337793 6.689654 4.251359 2.424832 23 C 8.330135 8.217589 6.472831 4.225415 2.792208 24 C 7.306691 7.128414 5.506632 3.484700 2.425367 25 C 5.976356 5.989471 4.623267 2.549204 1.413725 26 H 5.234150 5.202672 4.074910 2.502041 2.159733 27 H 7.676052 7.323055 5.695222 4.031597 3.406905 28 H 9.345958 9.123062 7.271380 5.130854 3.875338 29 H 9.193827 9.304756 7.598741 5.157187 3.406866 30 H 7.289777 7.770411 6.505707 4.104786 2.159959 31 H 6.456820 7.722822 7.249071 5.222595 2.838145 32 H 7.640095 9.324605 9.188689 7.288723 5.094605 33 H 7.423482 9.229809 9.395437 7.820649 6.227905 34 H 5.956140 7.511625 7.775901 6.597187 5.821040 21 22 23 24 25 21 C 0.000000 22 C 1.383633 0.000000 23 C 2.405823 1.394790 0.000000 24 C 2.795249 2.422217 1.394190 0.000000 25 C 2.435187 2.794794 2.405577 1.384096 0.000000 26 H 3.414002 3.877378 3.390977 2.146828 1.082718 27 H 3.877666 3.402050 2.151925 1.082574 2.140591 28 H 3.384190 2.147850 1.083131 2.148703 3.384868 29 H 2.140945 1.082639 2.151704 3.401290 3.876846 30 H 1.083467 2.146144 3.391177 3.877839 3.413947 31 H 2.999791 3.964223 4.620384 4.528766 3.753340 32 H 4.960210 5.920999 6.830552 6.939273 6.177691 33 H 6.173725 7.359900 8.417178 8.471644 7.489132 34 H 6.010431 7.350804 8.359999 8.243685 7.082098 26 27 28 29 30 26 H 0.000000 27 H 2.473442 0.000000 28 H 4.284107 2.475542 0.000000 29 H 4.959529 4.293486 2.472803 0.000000 30 H 4.305340 4.960387 4.282831 2.473245 0.000000 31 H 4.185008 5.394076 5.540430 4.560546 2.992644 32 H 6.583343 7.833324 7.672842 6.200570 4.473313 33 H 7.796741 9.431576 9.352558 7.614351 5.429138 34 H 7.258209 9.194884 9.383241 7.740305 5.286301 31 32 33 34 31 H 0.000000 32 H 2.465897 0.000000 33 H 4.277036 2.473633 0.000000 34 H 4.960387 4.295117 2.473934 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.699020 -0.021104 -0.777092 2 6 0 -4.138119 -1.097235 -0.003938 3 6 0 -3.240444 -1.826051 0.777706 4 6 0 -1.899604 -1.492660 0.779962 5 6 0 -1.426930 -0.402007 0.001184 6 6 0 -2.364466 0.335176 -0.768413 7 1 0 -2.009935 1.134440 -1.407053 8 6 0 -0.028004 -0.026408 0.004631 9 6 0 0.352134 1.381574 0.008776 10 6 0 1.555376 1.786870 -0.611350 11 6 0 1.903063 3.126428 -0.643183 12 6 0 1.096956 4.070409 -0.008541 13 6 0 -0.073135 3.680433 0.642821 14 6 0 -0.458870 2.351456 0.635403 15 1 0 -1.351784 2.035015 1.162233 16 1 0 -0.679312 4.416113 1.156086 17 1 0 1.384433 5.114639 -0.014320 18 1 0 2.805172 3.437395 -1.154524 19 1 0 2.169079 1.047280 -1.110315 20 6 0 1.031391 -1.032247 -0.000047 21 6 0 0.882996 -2.251484 -0.698527 22 6 0 1.911140 -3.177347 -0.710258 23 6 0 3.083914 -2.925279 0.001431 24 6 0 3.246858 -1.729119 0.698866 25 6 0 2.247003 -0.772376 0.673282 26 1 0 2.360366 0.155521 1.219574 27 1 0 4.157799 -1.543302 1.253506 28 1 0 3.879102 -3.660703 0.001608 29 1 0 1.806831 -4.094500 -1.275993 30 1 0 -0.016374 -2.423314 -1.277758 31 1 0 -1.212776 -2.012609 1.434411 32 1 0 -3.596960 -2.640897 1.394804 33 1 0 -5.187564 -1.365961 -0.006402 34 1 0 -4.401496 0.526704 -1.392140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4079791 0.3877558 0.2141364 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1264.2848211414 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.01D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 7.54D-07 NBFU= 599 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.956579 0.010740 0.003923 -0.291250 Ang= 33.89 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.715942 0.006969 -0.001254 -0.698124 Ang= 88.56 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -733.012814557 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019106 0.000266006 0.002114283 2 6 -0.000449122 -0.000041417 -0.000192066 3 6 -0.001345557 -0.000004991 -0.001567990 4 6 0.003506374 -0.003528104 -0.005012794 5 6 -0.002220981 0.000886523 0.001861039 6 6 0.004999792 0.000920748 0.000331847 7 1 -0.000856301 0.001104369 -0.000249125 8 6 0.008044594 -0.000003353 -0.005454978 9 6 0.000802545 -0.002057454 0.012693829 10 6 -0.001920435 -0.002932508 -0.004352094 11 6 0.002336380 0.000340311 0.002040227 12 6 -0.000224718 0.000491609 -0.000301354 13 6 -0.001366951 0.000178144 0.001585509 14 6 -0.001345586 0.001366965 -0.000949334 15 1 0.000375134 -0.000906025 -0.001755305 16 1 0.000078558 -0.000094735 0.000008251 17 1 -0.000041057 -0.000274228 -0.000136947 18 1 -0.000161633 -0.000006408 -0.000162225 19 1 -0.001560516 -0.000733528 -0.002528321 20 6 -0.010021812 0.001373100 -0.004678676 21 6 -0.001969922 0.000874207 0.000347606 22 6 -0.001440976 -0.000209735 -0.000072140 23 6 0.000377308 -0.000574276 0.000141317 24 6 -0.000605383 -0.000471188 -0.002249979 25 6 0.001479973 0.003128068 0.003921626 26 1 0.001485857 0.000724450 0.002157399 27 1 0.000036773 -0.000022810 0.000107736 28 1 0.000035372 0.000384289 0.000180817 29 1 -0.000115538 0.000089830 -0.000072268 30 1 0.000620245 0.001343128 0.001021795 31 1 0.001213443 -0.001502437 0.001266511 32 1 0.000138789 0.000066551 -0.000100488 33 1 0.000071841 -0.000135812 0.000065397 34 1 0.000062614 -0.000039287 -0.000009108 ------------------------------------------------------------------- Cartesian Forces: Max 0.012693829 RMS 0.002428012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016660485 RMS 0.002480970 Search for a local minimum. Step number 5 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -3.21D-03 DEPred=-1.03D-02 R= 3.13D-01 Trust test= 3.13D-01 RLast= 8.91D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00303 0.00709 0.01258 0.01262 Eigenvalues --- 0.01387 0.01727 0.01733 0.01777 0.01855 Eigenvalues --- 0.01961 0.01995 0.02021 0.02024 0.02064 Eigenvalues --- 0.02155 0.02181 0.02250 0.02303 0.02304 Eigenvalues --- 0.02304 0.02308 0.02308 0.02308 0.02310 Eigenvalues --- 0.02311 0.02311 0.02312 0.02312 0.02319 Eigenvalues --- 0.03827 0.09228 0.15936 0.15956 0.15963 Eigenvalues --- 0.15968 0.15974 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16092 0.19710 0.21976 0.21991 0.22002 Eigenvalues --- 0.22003 0.22010 0.22177 0.23453 0.23525 Eigenvalues --- 0.24451 0.24991 0.24997 0.25057 0.28905 Eigenvalues --- 0.29887 0.32648 0.35663 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35678 0.35680 0.35684 Eigenvalues --- 0.35685 0.35747 0.38492 0.38938 0.39236 Eigenvalues --- 0.39357 0.39372 0.39372 0.39388 0.39452 Eigenvalues --- 0.39504 0.39532 0.40737 0.44184 0.45102 Eigenvalues --- 0.45106 0.45127 0.46610 0.46729 0.47863 Eigenvalues --- 0.48438 0.48467 0.48469 0.48603 0.48697 Eigenvalues --- 0.48735 RFO step: Lambda=-2.93307406D-03 EMin= 3.02866028D-03 Quartic linear search produced a step of -0.32168. Iteration 1 RMS(Cart)= 0.13331740 RMS(Int)= 0.00363463 Iteration 2 RMS(Cart)= 0.00635173 RMS(Int)= 0.00017407 Iteration 3 RMS(Cart)= 0.00001373 RMS(Int)= 0.00017387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63793 -0.00128 -0.00054 0.00020 -0.00034 2.63759 R2 2.61032 0.00096 -0.00000 0.00151 0.00153 2.61184 R3 2.04567 -0.00003 -0.00005 0.00005 -0.00000 2.04567 R4 2.63748 -0.00077 -0.00042 0.00066 0.00023 2.63771 R5 2.04715 -0.00003 -0.00033 0.00052 0.00019 2.04734 R6 2.61097 0.00053 -0.00031 0.00144 0.00110 2.61208 R7 2.04570 -0.00006 -0.00006 0.00001 -0.00005 2.04565 R8 2.68543 -0.00634 -0.00286 -0.00518 -0.00805 2.67738 R9 2.04439 0.00050 -0.00122 0.00359 0.00237 2.04675 R10 2.68227 -0.00401 -0.00156 -0.00379 -0.00534 2.67693 R11 2.73722 -0.00515 -0.01166 0.01205 0.00039 2.73761 R12 2.04613 -0.00047 -0.00240 0.00448 0.00207 2.04820 R13 2.75598 -0.00634 -0.00865 -0.00480 -0.01345 2.74253 R14 2.76059 -0.00907 -0.01168 -0.00466 -0.01634 2.74424 R15 2.67021 0.00323 0.00084 0.00258 0.00341 2.67362 R16 2.66650 0.00260 0.00148 0.00174 0.00320 2.66970 R17 2.61597 -0.00159 -0.00026 -0.00187 -0.00213 2.61383 R18 2.04631 -0.00192 -0.00076 0.00059 -0.00016 2.04615 R19 2.63458 0.00034 -0.00092 0.00363 0.00272 2.63730 R20 2.04577 -0.00002 -0.00002 -0.00001 -0.00004 2.04574 R21 2.63579 -0.00006 0.00063 -0.00005 0.00059 2.63638 R22 2.04675 0.00012 -0.00025 0.00064 0.00039 2.04714 R23 2.61509 -0.00146 -0.00095 -0.00021 -0.00116 2.61393 R24 2.04590 -0.00011 -0.00004 -0.00013 -0.00017 2.04573 R25 2.04840 -0.00165 -0.00177 0.00140 -0.00038 2.04802 R26 2.67009 -0.00028 0.00003 -0.00031 -0.00028 2.66981 R27 2.67155 0.00195 -0.00002 0.00203 0.00201 2.67356 R28 2.61469 -0.00119 -0.00081 -0.00008 -0.00090 2.61378 R29 2.04746 -0.00082 -0.00108 0.00125 0.00017 2.04762 R30 2.63577 0.00007 0.00071 -0.00005 0.00066 2.63643 R31 2.04589 -0.00012 -0.00003 -0.00015 -0.00019 2.04570 R32 2.63464 0.00022 -0.00072 0.00313 0.00241 2.63704 R33 2.04682 0.00009 -0.00028 0.00063 0.00035 2.04717 R34 2.61556 -0.00120 -0.00017 -0.00148 -0.00163 2.61393 R35 2.04577 -0.00002 -0.00003 -0.00002 -0.00004 2.04573 R36 2.04604 -0.00155 -0.00057 0.00087 0.00030 2.04634 A1 2.09354 -0.00008 0.00275 -0.00438 -0.00164 2.09190 A2 2.09518 0.00010 0.00273 -0.00407 -0.00135 2.09383 A3 2.09440 -0.00002 -0.00549 0.00856 0.00305 2.09745 A4 2.10648 -0.00123 -0.00765 0.01048 0.00281 2.10929 A5 2.08828 0.00061 0.00387 -0.00534 -0.00147 2.08681 A6 2.08841 0.00062 0.00379 -0.00513 -0.00133 2.08708 A7 2.09333 0.00032 0.00266 -0.00321 -0.00063 2.09270 A8 2.09496 0.00001 0.00292 -0.00435 -0.00144 2.09352 A9 2.09474 -0.00033 -0.00555 0.00777 0.00221 2.09695 A10 2.10260 -0.00050 0.00610 -0.01306 -0.00698 2.09562 A11 2.09570 0.00038 -0.01571 0.02913 0.01349 2.10918 A12 2.08199 0.00016 0.01015 -0.01603 -0.00584 2.07614 A13 2.06694 0.00217 -0.00941 0.02204 0.01257 2.07952 A14 2.11642 -0.00422 -0.00041 -0.00816 -0.00860 2.10782 A15 2.09964 0.00207 0.00987 -0.01363 -0.00380 2.09584 A16 2.10320 -0.00069 0.00564 -0.01219 -0.00653 2.09666 A17 2.09790 -0.00012 -0.01704 0.02959 0.01257 2.11048 A18 2.07934 0.00085 0.01184 -0.01706 -0.00525 2.07409 A19 2.09681 -0.00317 0.01083 -0.02438 -0.01357 2.08323 A20 2.11980 -0.01349 -0.00368 -0.02074 -0.02444 2.09536 A21 2.06657 0.01666 -0.00715 0.04515 0.03797 2.10454 A22 2.09165 0.00776 -0.00256 0.01976 0.01703 2.10869 A23 2.11185 -0.00463 0.01437 -0.03633 -0.02211 2.08974 A24 2.07964 -0.00312 -0.01180 0.01684 0.00483 2.08447 A25 2.09616 0.00129 0.00791 -0.01165 -0.00377 2.09239 A26 2.08165 0.00117 0.00665 -0.00606 0.00060 2.08225 A27 2.10363 -0.00246 -0.01444 0.01759 0.00317 2.10680 A28 2.09384 0.00026 0.00162 -0.00225 -0.00065 2.09319 A29 2.09222 0.00008 -0.00400 0.00659 0.00256 2.09479 A30 2.09710 -0.00033 0.00239 -0.00427 -0.00190 2.09520 A31 2.10403 -0.00007 -0.00660 0.01145 0.00484 2.10887 A32 2.09082 -0.00009 0.00301 -0.00575 -0.00276 2.08806 A33 2.08830 0.00017 0.00360 -0.00563 -0.00205 2.08625 A34 2.09421 0.00009 0.00314 -0.00600 -0.00285 2.09136 A35 2.09567 -0.00009 0.00195 -0.00246 -0.00051 2.09517 A36 2.09330 0.00000 -0.00510 0.00846 0.00335 2.09666 A37 2.09702 0.00160 0.00612 -0.00804 -0.00195 2.09507 A38 2.08132 0.00025 0.01001 -0.01427 -0.00424 2.07708 A39 2.10292 -0.00184 -0.01611 0.02246 0.00635 2.10927 A40 2.11713 -0.00761 0.00982 -0.03434 -0.02485 2.09228 A41 2.08918 0.00890 0.00007 0.01778 0.01748 2.10667 A42 2.07644 -0.00123 -0.00980 0.01771 0.00750 2.08394 A43 2.09851 0.00087 0.00527 -0.00865 -0.00343 2.09508 A44 2.08095 0.00021 0.00974 -0.01395 -0.00417 2.07678 A45 2.10152 -0.00106 -0.01480 0.02260 0.00781 2.10934 A46 2.09386 0.00015 0.00299 -0.00527 -0.00231 2.09155 A47 2.09406 -0.00017 -0.00524 0.00794 0.00271 2.09676 A48 2.09525 0.00002 0.00225 -0.00264 -0.00038 2.09487 A49 2.10432 -0.00026 -0.00644 0.01095 0.00445 2.10877 A50 2.08826 0.00026 0.00352 -0.00536 -0.00187 2.08639 A51 2.09054 0.00001 0.00295 -0.00544 -0.00251 2.08802 A52 2.09368 0.00008 0.00173 -0.00250 -0.00079 2.09289 A53 2.09659 -0.00014 0.00258 -0.00418 -0.00161 2.09498 A54 2.09288 0.00007 -0.00430 0.00674 0.00243 2.09531 A55 2.09774 0.00046 0.00674 -0.01151 -0.00480 2.09294 A56 2.08045 0.00149 0.00733 -0.00652 0.00084 2.08129 A57 2.10300 -0.00194 -0.01383 0.01805 0.00424 2.10724 D1 -0.00507 -0.00034 0.00078 -0.01159 -0.01076 -0.01583 D2 3.13051 -0.00006 0.00360 -0.00859 -0.00499 3.12552 D3 3.12395 -0.00004 -0.00035 -0.00115 -0.00138 3.12256 D4 -0.02366 0.00024 0.00247 0.00184 0.00439 -0.01927 D5 0.02232 0.00015 -0.00733 0.01613 0.00884 0.03116 D6 3.08367 0.00073 0.00045 0.02029 0.02108 3.10475 D7 -3.10670 -0.00015 -0.00627 0.00579 -0.00052 -3.10722 D8 -0.04535 0.00043 0.00151 0.00995 0.01171 -0.03363 D9 -0.01176 -0.00006 0.00415 -0.00893 -0.00479 -0.01655 D10 3.11140 0.00049 0.00568 0.00438 0.01006 3.12146 D11 3.13585 -0.00033 0.00133 -0.01192 -0.01056 3.12529 D12 -0.02418 0.00022 0.00286 0.00138 0.00429 -0.01989 D13 0.01114 0.00065 -0.00245 0.02431 0.02177 0.03291 D14 3.07032 0.00128 0.00709 0.02415 0.03150 3.10182 D15 -3.11203 0.00010 -0.00405 0.01114 0.00694 -3.10509 D16 -0.05285 0.00072 0.00550 0.01097 0.01667 -0.03618 D17 0.00574 -0.00078 -0.00390 -0.01925 -0.02324 -0.01750 D18 3.12706 0.00006 0.00554 -0.00576 -0.00005 3.12701 D19 -3.05409 -0.00142 -0.01260 -0.02121 -0.03370 -3.08778 D20 0.06724 -0.00057 -0.00315 -0.00772 -0.01051 0.05673 D21 -0.02256 0.00038 0.00882 -0.00114 0.00782 -0.01474 D22 -3.08476 -0.00014 0.00205 -0.00739 -0.00498 -3.08974 D23 3.13910 -0.00038 -0.00058 -0.01457 -0.01515 3.12395 D24 0.07690 -0.00090 -0.00736 -0.02081 -0.02795 0.04895 D25 -2.44186 -0.00296 -0.09531 -0.04577 -0.14109 -2.58295 D26 0.70304 -0.00309 -0.09542 -0.05950 -0.15462 0.54842 D27 0.67909 -0.00210 -0.08559 -0.03161 -0.11750 0.56159 D28 -2.45920 -0.00223 -0.08569 -0.04534 -0.13103 -2.59023 D29 -2.60810 0.00270 0.09000 0.02710 0.11691 -2.49119 D30 0.54372 0.00143 0.08396 -0.00335 0.08061 0.62433 D31 0.53029 0.00277 0.09011 0.04029 0.13039 0.66068 D32 -2.60108 0.00151 0.08407 0.00984 0.09410 -2.50698 D33 0.60983 -0.00026 0.04750 -0.06036 -0.01257 0.59726 D34 -2.56380 0.00184 0.06415 -0.01786 0.04610 -2.51770 D35 -2.52851 -0.00036 0.04737 -0.07373 -0.02617 -2.55469 D36 0.58104 0.00175 0.06402 -0.03123 0.03250 0.61354 D37 3.11014 0.00008 0.00341 -0.00580 -0.00291 3.10722 D38 0.03171 0.00021 0.00155 -0.00427 -0.00307 0.02865 D39 -0.04149 0.00131 0.00921 0.02377 0.03311 -0.00838 D40 -3.11992 0.00144 0.00735 0.02530 0.03296 -3.08696 D41 3.12788 0.00046 0.00425 0.00519 0.00905 3.13693 D42 0.05280 0.00034 0.00457 0.00175 0.00602 0.05882 D43 -0.00356 -0.00086 -0.00171 -0.02507 -0.02682 -0.03037 D44 -3.07863 -0.00098 -0.00139 -0.02851 -0.02984 -3.10848 D45 0.05232 -0.00087 -0.00982 -0.00849 -0.01830 0.03402 D46 -3.09781 -0.00027 -0.00566 0.00069 -0.00484 -3.10265 D47 3.12994 -0.00087 -0.00725 -0.01092 -0.01825 3.11169 D48 -0.02019 -0.00027 -0.00309 -0.00174 -0.00479 -0.02498 D49 -0.01828 0.00001 0.00305 -0.00654 -0.00334 -0.02162 D50 3.11532 0.00048 0.00506 0.00343 0.00857 3.12390 D51 3.13187 -0.00059 -0.00114 -0.01579 -0.01682 3.11505 D52 -0.01771 -0.00012 0.00086 -0.00583 -0.00491 -0.02262 D53 -0.02695 0.00047 0.00457 0.00498 0.00963 -0.01732 D54 3.11259 0.00039 0.00262 0.00728 0.00985 3.12244 D55 3.12261 -0.00000 0.00257 -0.00497 -0.00226 3.12035 D56 -0.02103 -0.00008 0.00062 -0.00267 -0.00204 -0.02307 D57 0.03743 -0.00004 -0.00506 0.01077 0.00557 0.04300 D58 3.11168 0.00016 -0.00439 0.01282 0.00824 3.11992 D59 -3.10211 0.00003 -0.00314 0.00848 0.00535 -3.09676 D60 -0.02786 0.00023 -0.00247 0.01054 0.00802 -0.01984 D61 3.11900 0.00078 0.00859 0.00695 0.01489 3.13389 D62 0.04837 0.00042 0.00557 0.00599 0.01110 0.05947 D63 0.00922 -0.00150 -0.00784 -0.03525 -0.04321 -0.03399 D64 -3.06142 -0.00185 -0.01086 -0.03622 -0.04700 -3.10841 D65 3.11816 -0.00008 -0.00032 -0.00945 -0.01071 3.10745 D66 0.04398 -0.00018 -0.00442 -0.01062 -0.01568 0.02830 D67 -0.05472 0.00186 0.01572 0.03110 0.04708 -0.00764 D68 -3.12890 0.00176 0.01162 0.02992 0.04211 -3.08678 D69 0.03274 0.00029 -0.00303 0.01763 0.01432 0.04706 D70 -3.10326 0.00011 -0.00285 0.01192 0.00899 -3.09426 D71 3.10253 0.00070 0.00088 0.01709 0.01768 3.12022 D72 -0.03347 0.00052 0.00106 0.01138 0.01235 -0.02111 D73 -0.03018 0.00055 0.00643 0.00469 0.01121 -0.01897 D74 3.12452 -0.00018 0.00179 -0.00792 -0.00595 3.11858 D75 3.10582 0.00073 0.00623 0.01044 0.01654 3.12236 D76 -0.02267 0.00000 0.00159 -0.00217 -0.00061 -0.02328 D77 -0.01546 -0.00018 0.00155 -0.00914 -0.00739 -0.02285 D78 3.13553 -0.00074 -0.00314 -0.01740 -0.02040 3.11513 D79 3.11300 0.00055 0.00620 0.00348 0.00979 3.12280 D80 -0.01919 -0.00001 0.00151 -0.00478 -0.00322 -0.02241 D81 0.05790 -0.00102 -0.01260 -0.00962 -0.02222 0.03567 D82 3.13119 -0.00079 -0.00780 -0.00941 -0.01732 3.11387 D83 -3.09308 -0.00047 -0.00795 -0.00143 -0.00923 -3.10231 D84 -0.01978 -0.00023 -0.00314 -0.00122 -0.00433 -0.02410 Item Value Threshold Converged? Maximum Force 0.016660 0.000450 NO RMS Force 0.002481 0.000300 NO Maximum Displacement 0.473181 0.001800 NO RMS Displacement 0.134120 0.001200 NO Predicted change in Energy=-2.920123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254000 -0.606262 -0.039520 2 6 0 0.213079 -0.004127 1.219006 3 6 0 1.349478 0.597644 1.761936 4 6 0 2.539220 0.584019 1.058412 5 6 0 2.595899 -0.004525 -0.229126 6 6 0 1.426915 -0.593613 -0.770541 7 1 0 1.487667 -1.085206 -1.734595 8 6 0 3.830361 -0.011240 -0.987241 9 6 0 3.776147 0.057761 -2.435869 10 6 0 4.689905 -0.673282 -3.231063 11 6 0 4.595061 -0.625527 -4.610162 12 6 0 3.624636 0.175241 -5.214097 13 6 0 2.726109 0.913593 -4.443498 14 6 0 2.780192 0.838912 -3.063342 15 1 0 2.103474 1.420599 -2.448329 16 1 0 1.989882 1.544412 -4.925119 17 1 0 3.565259 0.221874 -6.294765 18 1 0 5.270004 -1.212298 -5.220146 19 1 0 5.419800 -1.311264 -2.748740 20 6 0 5.106943 -0.073623 -0.297815 21 6 0 5.224005 -0.811762 0.901124 22 6 0 6.440520 -0.880944 1.555663 23 6 0 7.536678 -0.174532 1.059851 24 6 0 7.429405 0.586631 -0.104813 25 6 0 6.232019 0.624466 -0.796311 26 1 0 6.126371 1.230820 -1.687263 27 1 0 8.281294 1.149387 -0.464689 28 1 0 8.481534 -0.214941 1.588234 29 1 0 6.542891 -1.481666 2.450392 30 1 0 4.367108 -1.369171 1.260452 31 1 0 3.420742 1.077859 1.448462 32 1 0 1.296497 1.076766 2.731196 33 1 0 -0.712831 -0.003690 1.781554 34 1 0 -0.631182 -1.084261 -0.439295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395755 0.000000 3 C 2.427902 1.395817 0.000000 4 C 2.800796 2.404712 1.382251 0.000000 5 C 2.425392 2.788354 2.424975 1.416810 0.000000 6 C 1.382129 2.403995 2.799738 2.443176 1.416573 7 H 2.150488 3.393681 3.882888 3.419499 2.159280 8 C 3.747344 4.237017 3.752799 2.491200 1.448683 9 C 4.311489 5.104645 4.878706 3.743920 2.503314 10 C 5.465134 6.347666 6.140338 4.960428 3.720715 11 C 6.303646 7.318956 7.254902 6.149977 4.855489 12 C 6.224804 7.283935 7.349817 6.378840 5.093187 13 C 5.274116 6.262706 6.364145 5.514940 4.315185 14 C 4.196865 5.063526 5.038697 4.136653 2.962791 15 H 3.651175 4.364950 4.355698 3.631388 2.682969 16 H 5.613178 6.580675 6.784040 6.084963 4.981849 17 H 7.125891 8.230732 8.364289 7.433244 6.146779 18 H 7.236467 8.276162 8.209500 7.078434 5.789632 19 H 5.875576 6.675445 6.368489 5.136560 4.003803 20 C 4.888913 5.124010 4.337248 2.977422 2.512933 21 C 5.062409 5.085538 4.211814 3.030018 2.972547 22 C 6.394770 6.297870 5.305420 4.196846 4.328360 23 C 7.377832 7.327310 6.274601 5.054699 5.108979 24 C 7.274179 7.360492 6.360061 5.026629 4.871108 25 C 6.150133 6.378423 5.512219 4.132602 3.733457 26 H 6.369825 6.703620 5.925926 4.563413 4.014533 27 H 8.228032 8.322350 7.301531 5.967486 5.806093 28 H 8.396132 8.279380 7.180299 6.019148 6.163423 29 H 6.820274 6.615584 5.636403 4.715298 4.994048 30 H 4.380595 4.372759 3.636749 2.682712 2.686686 31 H 3.883118 3.392999 2.149187 1.083096 2.160144 32 H 3.405327 2.151474 1.082510 2.141347 3.408980 33 H 2.148061 1.083406 2.148280 3.382924 3.871760 34 H 1.082520 2.151610 3.405472 3.883006 3.409406 6 7 8 9 10 6 C 0.000000 7 H 1.083862 0.000000 8 C 2.482473 2.683312 0.000000 9 C 2.952372 2.652415 1.451284 0.000000 10 C 4.087496 3.558571 2.492358 1.414818 0.000000 11 C 4.978038 4.258649 3.753355 2.421787 1.383182 12 C 5.016603 4.273441 4.235966 2.784835 2.405663 13 C 4.177342 3.587073 3.744382 2.421900 2.800833 14 C 3.023314 2.671782 2.477056 1.412743 2.441693 15 H 2.707352 2.677255 2.677141 2.157619 3.418573 16 H 4.706231 4.164920 4.616742 3.405472 3.883056 17 H 5.979514 5.178802 5.319251 3.868136 3.384140 18 H 5.911945 5.145026 4.629535 3.405415 2.140912 19 H 4.513472 4.067096 2.705413 2.161878 1.082776 20 C 3.746527 4.023282 1.452191 2.521816 3.022822 21 C 4.154509 4.580613 2.479718 3.740039 4.168862 22 C 5.534440 5.949646 3.746422 4.890029 5.101031 23 C 6.391805 6.725236 4.237220 5.139613 5.173472 24 C 6.153540 6.384002 3.753564 4.365755 4.343463 25 C 4.957158 5.129546 2.491694 3.006761 3.160740 26 H 5.123849 5.184959 2.702666 2.731305 2.841188 27 H 7.079132 7.263569 4.629354 5.037216 4.886002 28 H 7.448145 7.791838 5.320524 6.197455 6.149158 29 H 6.110340 6.574694 4.619231 5.822393 6.030421 30 H 3.656659 4.164388 2.680335 4.006015 4.556551 31 H 3.419523 4.306679 2.699366 4.031742 5.155116 32 H 3.881924 4.965276 4.629363 5.821134 7.080001 33 H 3.382264 4.286627 5.320421 6.159656 7.400286 34 H 2.141546 2.483410 4.621362 4.971425 6.023026 11 12 13 14 15 11 C 0.000000 12 C 1.395597 0.000000 13 C 2.426860 1.395112 0.000000 14 C 2.798389 2.404015 1.383232 0.000000 15 H 3.881773 3.393276 2.150680 1.083766 0.000000 16 H 3.405112 2.151873 1.082554 2.142087 2.482483 17 H 2.148596 1.083302 2.147053 3.382182 4.285887 18 H 1.082556 2.152333 3.404996 3.880519 4.964074 19 H 2.148330 3.392683 3.883061 3.419029 4.307127 20 C 4.377551 5.140913 4.881562 3.727550 3.984750 21 C 5.550183 6.397506 6.146651 4.941046 5.093131 22 C 6.441146 7.407724 7.280600 6.139309 6.335537 23 C 6.403558 7.401948 7.390023 6.375888 6.661192 24 C 5.459030 6.383595 6.407190 5.516495 5.878190 25 C 4.334464 5.149474 5.067245 4.135278 4.517508 26 H 3.786063 4.451008 4.388535 3.639244 4.098651 27 H 5.824395 6.722373 6.837148 6.091922 6.494139 28 H 7.327576 8.367402 8.413103 7.433241 7.723244 29 H 7.374174 8.366956 8.235946 7.067125 7.220045 30 H 5.921915 6.697481 6.359161 5.107751 5.163517 31 H 6.402146 6.726513 5.935039 4.563308 4.127669 32 H 8.226413 8.328305 7.317557 5.986201 5.253277 33 H 8.331532 8.233150 7.170703 6.031932 5.277507 34 H 6.702252 6.518977 5.594324 4.713989 4.217687 16 17 18 19 20 16 H 0.000000 17 H 2.471204 0.000000 18 H 4.294845 2.473421 0.000000 19 H 4.965466 4.285339 2.477918 0.000000 20 C 5.809135 6.198993 5.054949 2.763452 0.000000 21 C 7.067971 7.456585 6.134533 3.689085 1.412802 22 C 8.227458 8.432826 6.884147 4.444652 2.421895 23 C 8.339160 8.367777 6.756710 4.503187 2.785149 24 C 7.330833 7.306174 5.836590 3.825031 2.422192 25 C 5.990750 6.124270 4.885641 2.866832 1.414788 26 H 5.262375 5.367153 4.379891 2.843969 2.161335 27 H 7.722263 7.555862 6.104080 4.411330 3.405892 28 H 9.362727 9.300658 7.593595 5.420838 3.868465 29 H 9.180698 9.393940 7.780100 5.321780 3.405463 30 H 7.238885 7.762453 6.545072 4.145495 2.157312 31 H 6.548860 7.791737 7.289370 5.226916 2.686758 32 H 7.701860 9.345913 9.178911 7.261819 5.001780 33 H 7.394643 9.142202 9.288641 7.735792 6.180488 34 H 5.822587 7.321382 7.595849 6.480698 5.828162 21 22 23 24 25 21 C 0.000000 22 C 1.383155 0.000000 23 C 2.404103 1.395137 0.000000 24 C 2.798428 2.426694 1.395464 0.000000 25 C 2.441338 2.800270 2.405384 1.383233 0.000000 26 H 3.418502 3.882628 3.392730 2.148727 1.082876 27 H 3.880537 3.404777 2.152077 1.082553 2.141271 28 H 3.382279 2.147174 1.083317 2.148465 3.383930 29 H 2.142070 1.082538 2.151701 3.404825 3.882463 30 H 1.083555 2.150477 3.393166 3.881593 3.418005 31 H 2.668708 3.601036 4.319772 4.327048 3.625997 32 H 4.726629 5.628098 6.580198 6.774639 6.083360 33 H 6.055919 7.210481 8.282780 8.378715 7.434441 34 H 6.012835 7.350521 8.353980 8.238738 7.081719 26 27 28 29 30 26 H 0.000000 27 H 2.478913 0.000000 28 H 4.285546 2.473051 0.000000 29 H 4.965004 4.294436 2.471082 0.000000 30 H 4.306272 4.963878 4.285812 2.482467 0.000000 31 H 4.144466 5.224005 5.225178 4.159669 2.630382 32 H 6.547839 7.681558 7.389156 5.843721 4.192177 33 H 7.767328 9.341813 9.198823 7.434868 5.286007 34 H 7.251313 9.188147 9.375936 7.744388 5.287080 31 32 33 34 31 H 0.000000 32 H 2.481496 0.000000 33 H 4.285688 2.471154 0.000000 34 H 4.965528 4.293949 2.471127 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434757 -3.375374 -0.656155 2 6 0 -0.502960 -4.185198 -0.004948 3 6 0 0.597721 -3.627675 0.647719 4 6 0 0.784396 -2.258131 0.636743 5 6 0 -0.161017 -1.417892 -0.001648 6 6 0 -1.281308 -2.001858 -0.642436 7 1 0 -1.975409 -1.358589 -1.170817 8 6 0 0.010269 0.020620 -0.006759 9 6 0 -1.161539 0.876780 0.002232 10 6 0 -1.183341 2.083387 -0.736237 11 6 0 -2.324835 2.864459 -0.746720 12 6 0 -3.437614 2.481394 0.003398 13 6 0 -3.425991 1.302022 0.748571 14 6 0 -2.307638 0.488196 0.731137 15 1 0 -2.272970 -0.421405 1.319332 16 1 0 -4.289695 1.026047 1.339990 17 1 0 -4.323275 3.105210 0.004774 18 1 0 -2.356419 3.769525 -1.339836 19 1 0 -0.322669 2.353927 -1.334948 20 6 0 1.344376 0.594218 -0.007902 21 6 0 2.391544 -0.060860 -0.693702 22 6 0 3.661427 0.487223 -0.704613 23 6 0 3.918374 1.657837 0.009564 24 6 0 2.903022 2.299444 0.720000 25 6 0 1.617537 1.789145 0.698608 26 1 0 0.825040 2.261574 1.265513 27 1 0 3.121989 3.193479 1.289803 28 1 0 4.919718 2.071181 0.015205 29 1 0 4.454583 0.009906 -1.265827 30 1 0 2.168788 -0.958458 -1.258316 31 1 0 1.612544 -1.806237 1.168775 32 1 0 1.301311 -4.268133 1.164055 33 1 0 -0.635974 -5.260407 -0.005954 34 1 0 -2.273551 -3.824037 -1.172852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4062210 0.3939179 0.2152052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1266.6180194863 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.08D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 6.17D-07 NBFU= 599 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.828997 -0.003171 -0.007519 -0.559193 Ang= -68.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -733.014251213 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112912 0.000415229 -0.000173688 2 6 -0.000525573 -0.000086541 0.000168532 3 6 0.000502547 -0.000415587 -0.000003234 4 6 -0.000836314 0.000379756 -0.002948475 5 6 0.003947794 -0.000607972 -0.001993628 6 6 0.001770331 -0.000404362 0.001579132 7 1 -0.001996958 0.000431833 0.001894389 8 6 0.000733072 0.001314934 0.000794539 9 6 0.000380234 -0.001696633 0.005828927 10 6 -0.001230083 0.002451867 0.000868576 11 6 0.000164279 -0.000077152 0.000697490 12 6 -0.000246794 -0.000021095 -0.000735016 13 6 -0.000009647 -0.000127084 0.000487060 14 6 0.001348835 0.000806469 -0.001358227 15 1 0.000514946 -0.000161379 -0.002396042 16 1 -0.000061691 -0.000100616 0.000051703 17 1 0.000184583 0.000003683 -0.000008275 18 1 -0.000000005 0.000072640 -0.000000959 19 1 0.000276122 0.000568605 -0.000996492 20 6 -0.006955521 0.001143659 -0.003291856 21 6 0.002012933 -0.001457584 -0.000802869 22 6 -0.000780568 0.000310931 0.000115923 23 6 0.000558798 0.000025874 0.000547061 24 6 -0.000688109 0.000023668 -0.000746149 25 6 -0.001014987 -0.001939590 0.000700787 26 1 0.001136344 -0.000553571 0.000436242 27 1 -0.000034508 -0.000066626 -0.000039776 28 1 0.000085917 -0.000048797 -0.000165140 29 1 -0.000092587 0.000117222 0.000051864 30 1 0.002379029 -0.000029959 0.000606161 31 1 -0.001935664 -0.000296566 0.000976189 32 1 0.000118214 0.000129429 -0.000074292 33 1 0.000048846 0.000024290 -0.000009364 34 1 0.000133276 -0.000128978 -0.000061093 ------------------------------------------------------------------- Cartesian Forces: Max 0.006955521 RMS 0.001375773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007347277 RMS 0.001345624 Search for a local minimum. Step number 6 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.44D-03 DEPred=-2.92D-03 R= 4.92D-01 Trust test= 4.92D-01 RLast= 3.91D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00305 0.00848 0.01259 0.01264 Eigenvalues --- 0.01506 0.01728 0.01731 0.01824 0.01914 Eigenvalues --- 0.01962 0.02002 0.02023 0.02025 0.02129 Eigenvalues --- 0.02158 0.02179 0.02292 0.02303 0.02304 Eigenvalues --- 0.02304 0.02308 0.02308 0.02308 0.02310 Eigenvalues --- 0.02311 0.02311 0.02312 0.02312 0.02412 Eigenvalues --- 0.04481 0.10421 0.15938 0.15959 0.15966 Eigenvalues --- 0.15971 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16013 Eigenvalues --- 0.16044 0.20263 0.21972 0.21993 0.21998 Eigenvalues --- 0.22002 0.22004 0.22263 0.23438 0.23537 Eigenvalues --- 0.24099 0.24989 0.24997 0.25033 0.28553 Eigenvalues --- 0.29017 0.33876 0.35229 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35678 0.35679 0.35684 Eigenvalues --- 0.35684 0.35685 0.38317 0.38516 0.39097 Eigenvalues --- 0.39321 0.39364 0.39372 0.39375 0.39446 Eigenvalues --- 0.39510 0.39523 0.40417 0.42616 0.45115 Eigenvalues --- 0.45122 0.45147 0.46576 0.46621 0.47114 Eigenvalues --- 0.48464 0.48465 0.48487 0.48576 0.48606 Eigenvalues --- 0.48714 RFO step: Lambda=-1.30527162D-03 EMin= 3.01791117D-03 Quartic linear search produced a step of -0.31292. Iteration 1 RMS(Cart)= 0.06484149 RMS(Int)= 0.00089733 Iteration 2 RMS(Cart)= 0.00171714 RMS(Int)= 0.00010076 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00010076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63759 -0.00114 0.00011 -0.00273 -0.00264 2.63495 R2 2.61184 -0.00011 -0.00048 0.00048 -0.00001 2.61184 R3 2.04567 -0.00003 0.00000 -0.00012 -0.00012 2.04554 R4 2.63771 -0.00101 -0.00007 -0.00215 -0.00222 2.63549 R5 2.04734 -0.00005 -0.00006 -0.00038 -0.00044 2.04690 R6 2.61208 -0.00032 -0.00034 -0.00049 -0.00083 2.61125 R7 2.04565 -0.00001 0.00002 -0.00014 -0.00013 2.04552 R8 2.67738 -0.00060 0.00252 -0.00949 -0.00697 2.67042 R9 2.04675 -0.00136 -0.00074 -0.00272 -0.00346 2.04330 R10 2.67693 -0.00003 0.00167 -0.00543 -0.00376 2.67318 R11 2.73761 -0.00148 -0.00012 -0.02281 -0.02294 2.71468 R12 2.04820 -0.00199 -0.00065 -0.00565 -0.00630 2.04190 R13 2.74253 -0.00240 0.00421 -0.02077 -0.01656 2.72597 R14 2.74424 -0.00411 0.00511 -0.03066 -0.02555 2.71870 R15 2.67362 -0.00127 -0.00107 0.00110 0.00006 2.67368 R16 2.66970 0.00156 -0.00100 0.00561 0.00463 2.67433 R17 2.61383 -0.00039 0.00067 -0.00199 -0.00131 2.61253 R18 2.04615 -0.00059 0.00005 -0.00365 -0.00360 2.04255 R19 2.63730 -0.00081 -0.00085 -0.00185 -0.00273 2.63457 R20 2.04574 -0.00004 0.00001 -0.00011 -0.00010 2.04563 R21 2.63638 -0.00074 -0.00018 -0.00076 -0.00098 2.63540 R22 2.04714 -0.00000 -0.00012 -0.00008 -0.00020 2.04694 R23 2.61393 -0.00013 0.00036 -0.00195 -0.00160 2.61233 R24 2.04573 -0.00004 0.00005 -0.00021 -0.00016 2.04557 R25 2.04802 -0.00177 0.00012 -0.00591 -0.00579 2.04223 R26 2.66981 0.00179 0.00009 0.00238 0.00247 2.67228 R27 2.67356 -0.00089 -0.00063 -0.00003 -0.00064 2.67292 R28 2.61378 -0.00034 0.00028 -0.00199 -0.00171 2.61207 R29 2.04762 -0.00167 -0.00005 -0.00441 -0.00447 2.04316 R30 2.63643 -0.00061 -0.00021 -0.00038 -0.00060 2.63583 R31 2.04570 -0.00003 0.00006 -0.00021 -0.00015 2.04555 R32 2.63704 -0.00060 -0.00075 -0.00141 -0.00217 2.63487 R33 2.04717 -0.00000 -0.00011 -0.00014 -0.00025 2.04692 R34 2.61393 -0.00065 0.00051 -0.00198 -0.00147 2.61246 R35 2.04573 -0.00005 0.00001 -0.00013 -0.00012 2.04561 R36 2.04634 -0.00078 -0.00009 -0.00351 -0.00360 2.04274 A1 2.09190 0.00043 0.00051 0.00349 0.00400 2.09590 A2 2.09383 -0.00006 0.00042 0.00212 0.00255 2.09638 A3 2.09745 -0.00037 -0.00096 -0.00561 -0.00656 2.09089 A4 2.10929 -0.00125 -0.00088 -0.01082 -0.01170 2.09759 A5 2.08681 0.00065 0.00046 0.00556 0.00601 2.09283 A6 2.08708 0.00059 0.00042 0.00527 0.00568 2.09276 A7 2.09270 0.00042 0.00020 0.00356 0.00379 2.09649 A8 2.09352 -0.00005 0.00045 0.00245 0.00290 2.09642 A9 2.09695 -0.00036 -0.00069 -0.00599 -0.00668 2.09027 A10 2.09562 0.00177 0.00218 0.00810 0.01027 2.10589 A11 2.10918 -0.00263 -0.00422 -0.01964 -0.02393 2.08525 A12 2.07614 0.00086 0.00183 0.01283 0.01462 2.09076 A13 2.07952 -0.00294 -0.00393 -0.01139 -0.01531 2.06421 A14 2.10782 0.00032 0.00269 -0.00604 -0.00336 2.10446 A15 2.09584 0.00262 0.00119 0.01737 0.01854 2.11438 A16 2.09666 0.00157 0.00204 0.00713 0.00916 2.10582 A17 2.11048 -0.00277 -0.00393 -0.02289 -0.02685 2.08362 A18 2.07409 0.00121 0.00164 0.01671 0.01835 2.09244 A19 2.08323 0.00485 0.00425 0.01593 0.01987 2.10311 A20 2.09536 0.00250 0.00765 -0.01670 -0.00934 2.08602 A21 2.10454 -0.00735 -0.01188 0.00114 -0.01103 2.09351 A22 2.10869 -0.00302 -0.00533 0.00154 -0.00388 2.10481 A23 2.08974 0.00581 0.00692 0.01937 0.02619 2.11594 A24 2.08447 -0.00277 -0.00151 -0.02052 -0.02203 2.06244 A25 2.09239 0.00190 0.00118 0.01329 0.01451 2.10690 A26 2.08225 -0.00010 -0.00019 0.00868 0.00847 2.09072 A27 2.10680 -0.00178 -0.00099 -0.02165 -0.02268 2.08412 A28 2.09319 0.00041 0.00020 0.00232 0.00253 2.09572 A29 2.09479 -0.00018 -0.00080 -0.00293 -0.00373 2.09106 A30 2.09520 -0.00023 0.00059 0.00058 0.00118 2.09638 A31 2.10887 -0.00111 -0.00151 -0.00885 -0.01041 2.09846 A32 2.08806 0.00041 0.00087 0.00331 0.00420 2.09226 A33 2.08625 0.00070 0.00064 0.00554 0.00621 2.09246 A34 2.09136 0.00043 0.00089 0.00381 0.00465 2.09602 A35 2.09517 -0.00018 0.00016 0.00075 0.00092 2.09608 A36 2.09666 -0.00026 -0.00105 -0.00456 -0.00559 2.09106 A37 2.09507 0.00115 0.00061 0.01068 0.01130 2.10637 A38 2.07708 0.00116 0.00133 0.01375 0.01507 2.09215 A39 2.10927 -0.00230 -0.00199 -0.02406 -0.02607 2.08319 A40 2.09228 0.00533 0.00778 0.01001 0.01791 2.11019 A41 2.10667 -0.00260 -0.00547 0.00621 0.00086 2.10753 A42 2.08394 -0.00270 -0.00235 -0.01637 -0.01856 2.06538 A43 2.09508 0.00116 0.00107 0.00890 0.00995 2.10504 A44 2.07678 0.00123 0.00131 0.01368 0.01496 2.09174 A45 2.10934 -0.00238 -0.00245 -0.02173 -0.02421 2.08512 A46 2.09155 0.00034 0.00072 0.00352 0.00422 2.09577 A47 2.09676 -0.00023 -0.00085 -0.00495 -0.00579 2.09097 A48 2.09487 -0.00012 0.00012 0.00143 0.00156 2.09642 A49 2.10877 -0.00099 -0.00139 -0.00842 -0.00982 2.09895 A50 2.08639 0.00062 0.00058 0.00520 0.00581 2.09220 A51 2.08802 0.00037 0.00079 0.00320 0.00401 2.09204 A52 2.09289 0.00046 0.00025 0.00250 0.00274 2.09563 A53 2.09498 -0.00020 0.00050 0.00113 0.00163 2.09661 A54 2.09531 -0.00026 -0.00076 -0.00366 -0.00441 2.09089 A55 2.09294 0.00175 0.00150 0.01069 0.01221 2.10515 A56 2.08129 0.00012 -0.00026 0.01056 0.01028 2.09157 A57 2.10724 -0.00186 -0.00133 -0.02072 -0.02207 2.08517 D1 -0.01583 0.00009 0.00337 -0.00266 0.00068 -0.01515 D2 3.12552 0.00009 0.00156 0.00364 0.00519 3.13071 D3 3.12256 -0.00003 0.00043 -0.00310 -0.00276 3.11980 D4 -0.01927 -0.00003 -0.00137 0.00320 0.00175 -0.01752 D5 0.03116 -0.00012 -0.00277 -0.00728 -0.01008 0.02109 D6 3.10475 0.00004 -0.00660 0.00976 0.00291 3.10766 D7 -3.10722 -0.00000 0.00016 -0.00686 -0.00667 -3.11389 D8 -0.03363 0.00016 -0.00366 0.01019 0.00632 -0.02731 D9 -0.01655 0.00010 0.00150 0.00478 0.00626 -0.01029 D10 3.12146 -0.00002 -0.00315 0.01032 0.00713 3.12859 D11 3.12529 0.00010 0.00330 -0.00152 0.00175 3.12704 D12 -0.01989 -0.00002 -0.00134 0.00402 0.00262 -0.01727 D13 0.03291 -0.00016 -0.00681 0.00360 -0.00318 0.02973 D14 3.10182 0.00009 -0.00986 0.02498 0.01489 3.11671 D15 -3.10509 -0.00004 -0.00217 -0.00198 -0.00406 -3.10915 D16 -0.03618 0.00021 -0.00522 0.01940 0.01400 -0.02218 D17 -0.01750 0.00012 0.00727 -0.01334 -0.00602 -0.02353 D18 3.12701 0.00009 0.00002 0.00871 0.00858 3.13559 D19 -3.08778 0.00002 0.01054 -0.03297 -0.02255 -3.11033 D20 0.05673 -0.00001 0.00329 -0.01092 -0.00794 0.04879 D21 -0.01474 0.00004 -0.00245 0.01532 0.01279 -0.00196 D22 -3.08974 0.00004 0.00156 0.00016 0.00149 -3.08826 D23 3.12395 0.00007 0.00474 -0.00662 -0.00194 3.12201 D24 0.04895 0.00007 0.00875 -0.02177 -0.01324 0.03571 D25 -2.58295 0.00121 0.04415 -0.01590 0.02807 -2.55488 D26 0.54842 0.00144 0.04838 0.02547 0.07386 0.62228 D27 0.56159 0.00119 0.03677 0.00640 0.04315 0.60474 D28 -2.59023 0.00142 0.04100 0.04777 0.08895 -2.50128 D29 -2.49119 -0.00089 -0.03658 0.01921 -0.01738 -2.50857 D30 0.62433 0.00014 -0.02523 0.03677 0.01185 0.63618 D31 0.66068 -0.00118 -0.04080 -0.02228 -0.06339 0.59729 D32 -2.50698 -0.00015 -0.02945 -0.00472 -0.03415 -2.54113 D33 0.59726 0.00022 0.00393 -0.03944 -0.03524 0.56202 D34 -2.51770 -0.00081 -0.01443 -0.03282 -0.04702 -2.56472 D35 -2.55469 0.00053 0.00819 0.00253 0.01049 -2.54420 D36 0.61354 -0.00050 -0.01017 0.00915 -0.00129 0.61225 D37 3.10722 0.00058 0.00091 0.02213 0.02282 3.13004 D38 0.02865 0.00037 0.00096 0.01710 0.01781 0.04646 D39 -0.00838 -0.00057 -0.01036 0.00403 -0.00624 -0.01462 D40 -3.08696 -0.00078 -0.01031 -0.00099 -0.01125 -3.09820 D41 3.13693 -0.00031 -0.00283 -0.00797 -0.01084 3.12609 D42 0.05882 -0.00039 -0.00188 -0.01354 -0.01553 0.04329 D43 -0.03037 0.00069 0.00839 0.00967 0.01796 -0.01241 D44 -3.10848 0.00061 0.00934 0.00410 0.01327 -3.09521 D45 0.03402 0.00014 0.00573 -0.01273 -0.00701 0.02701 D46 -3.10265 0.00002 0.00152 -0.00524 -0.00374 -3.10639 D47 3.11169 0.00041 0.00571 -0.00649 -0.00088 3.11082 D48 -0.02498 0.00030 0.00150 0.00099 0.00239 -0.02259 D49 -0.02162 0.00022 0.00104 0.00813 0.00915 -0.01247 D50 3.12390 -0.00003 -0.00268 0.00799 0.00526 3.12916 D51 3.11505 0.00034 0.00526 0.00063 0.00585 3.12091 D52 -0.02262 0.00008 0.00154 0.00049 0.00197 -0.02065 D53 -0.01732 -0.00008 -0.00301 0.00589 0.00282 -0.01450 D54 3.12244 -0.00017 -0.00308 0.00038 -0.00281 3.11964 D55 3.12035 0.00018 0.00071 0.00603 0.00670 3.12705 D56 -0.02307 0.00009 0.00064 0.00051 0.00108 -0.02200 D57 0.04300 -0.00034 -0.00174 -0.01431 -0.01611 0.02689 D58 3.11992 -0.00013 -0.00258 -0.00721 -0.00994 3.10998 D59 -3.09676 -0.00025 -0.00168 -0.00879 -0.01051 -3.10727 D60 -0.01984 -0.00004 -0.00251 -0.00169 -0.00433 -0.02418 D61 3.13389 -0.00017 -0.00466 0.00525 0.00076 3.13465 D62 0.05947 -0.00033 -0.00347 -0.00813 -0.01162 0.04784 D63 -0.03399 0.00085 0.01352 -0.00095 0.01254 -0.02145 D64 -3.10841 0.00069 0.01471 -0.01433 0.00016 -3.10825 D65 3.10745 0.00056 0.00335 0.01212 0.01557 3.12302 D66 0.02830 0.00039 0.00491 0.00322 0.00813 0.03643 D67 -0.00764 -0.00059 -0.01473 0.01831 0.00355 -0.00409 D68 -3.08678 -0.00076 -0.01318 0.00942 -0.00390 -3.09068 D69 0.04706 -0.00053 -0.00448 -0.01354 -0.01800 0.02907 D70 -3.09426 -0.00034 -0.00281 -0.00962 -0.01244 -3.10671 D71 3.12022 -0.00022 -0.00553 0.00150 -0.00414 3.11608 D72 -0.02111 -0.00003 -0.00387 0.00542 0.00142 -0.01970 D73 -0.01897 0.00000 -0.00351 0.01150 0.00790 -0.01107 D74 3.11858 0.00027 0.00186 0.00605 0.00782 3.12640 D75 3.12236 -0.00019 -0.00518 0.00758 0.00233 3.12469 D76 -0.02328 0.00008 0.00019 0.00213 0.00225 -0.02103 D77 -0.02285 0.00028 0.00231 0.00618 0.00841 -0.01444 D78 3.11513 0.00032 0.00638 -0.00414 0.00218 3.11731 D79 3.12280 0.00002 -0.00306 0.01163 0.00848 3.13128 D80 -0.02241 0.00006 0.00101 0.00132 0.00226 -0.02016 D81 0.03567 0.00004 0.00695 -0.02078 -0.01382 0.02185 D82 3.11387 0.00029 0.00542 -0.01060 -0.00523 3.10864 D83 -3.10231 0.00001 0.00289 -0.01048 -0.00763 -3.10993 D84 -0.02410 0.00025 0.00135 -0.00029 0.00096 -0.02314 Item Value Threshold Converged? Maximum Force 0.007347 0.000450 NO RMS Force 0.001346 0.000300 NO Maximum Displacement 0.210413 0.001800 NO RMS Displacement 0.064922 0.001200 NO Predicted change in Energy=-1.021967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261305 -0.664765 0.043229 2 6 0 0.217143 -0.024009 1.280853 3 6 0 1.346335 0.630606 1.772203 4 6 0 2.518008 0.636618 1.039703 5 6 0 2.578898 0.013881 -0.227345 6 6 0 1.419967 -0.638159 -0.709809 7 1 0 1.451693 -1.165025 -1.652651 8 6 0 3.795839 0.027551 -0.990582 9 6 0 3.755813 0.087676 -2.431293 10 6 0 4.706677 -0.615345 -3.208098 11 6 0 4.662381 -0.570437 -4.589148 12 6 0 3.693751 0.198688 -5.232473 13 6 0 2.756409 0.913978 -4.487733 14 6 0 2.773137 0.849656 -3.106944 15 1 0 2.060088 1.431800 -2.540741 16 1 0 2.018030 1.526585 -4.988978 17 1 0 3.669190 0.240742 -6.314573 18 1 0 5.377044 -1.140106 -5.169272 19 1 0 5.443873 -1.237600 -2.720635 20 6 0 5.060269 -0.063692 -0.310385 21 6 0 5.188359 -0.802424 0.888606 22 6 0 6.408010 -0.892793 1.532731 23 6 0 7.520032 -0.224083 1.021106 24 6 0 7.411407 0.527452 -0.148299 25 6 0 6.202984 0.599076 -0.815960 26 1 0 6.121706 1.209152 -1.704608 27 1 0 8.270173 1.063837 -0.531174 28 1 0 8.470854 -0.285690 1.536307 29 1 0 6.498653 -1.488309 2.432097 30 1 0 4.338513 -1.343923 1.280417 31 1 0 3.380301 1.166912 1.419670 32 1 0 1.307300 1.137936 2.727597 33 1 0 -0.695498 -0.038064 1.864079 34 1 0 -0.609562 -1.189669 -0.327949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394357 0.000000 3 C 2.417567 1.394640 0.000000 4 C 2.789134 2.405943 1.381814 0.000000 5 C 2.430022 2.802496 2.428529 1.413124 0.000000 6 C 1.382126 2.405557 2.788472 2.427251 1.414585 7 H 2.131500 3.381047 3.868464 3.410530 2.166081 8 C 3.747131 4.239002 3.741220 2.475050 1.436545 9 C 4.347529 5.129784 4.875422 3.725763 2.499592 10 C 5.507712 6.376227 6.135771 4.939787 3.715946 11 C 6.390405 7.383470 7.273613 6.143230 4.869051 12 C 6.352973 7.386461 7.400162 6.396432 5.131116 13 C 5.408104 6.372148 6.423038 5.539523 4.358049 14 C 4.304225 5.152587 5.088205 4.159947 3.004720 15 H 3.782605 4.485578 4.444418 3.696158 2.762510 16 H 5.762917 6.705097 6.853286 6.114493 5.027525 17 H 7.270163 8.347288 8.422803 7.454349 6.188259 18 H 7.318941 8.335129 8.219861 7.062734 5.795167 19 H 5.901363 6.693535 6.361258 5.119914 3.998847 20 C 4.849370 5.097988 4.314224 2.962476 2.483972 21 C 5.000947 5.047056 4.194695 3.037178 2.953131 22 C 6.328712 6.256602 5.291374 4.208835 4.310687 23 C 7.337544 7.310245 6.277672 5.075568 5.101966 24 C 7.251346 7.355543 6.362709 5.036727 4.860364 25 C 6.135067 6.373001 5.503328 4.126007 3.717918 26 H 6.396154 6.730343 5.935242 4.565706 4.020257 27 H 8.213402 8.325752 7.309772 5.978091 5.795285 28 H 8.352824 8.261808 7.187072 6.044306 6.157544 29 H 6.729742 6.551863 5.609959 4.722246 4.969274 30 H 4.314570 4.327570 3.618528 2.700874 2.685744 31 H 3.870111 3.382770 2.132820 1.081265 2.164343 32 H 3.398480 2.152121 1.082444 2.136849 3.407660 33 H 2.150284 1.083173 2.150498 3.385471 3.885669 34 H 1.082454 2.151848 3.398467 3.871369 3.409536 6 7 8 9 10 6 C 0.000000 7 H 1.080529 0.000000 8 C 2.483298 2.712119 0.000000 9 C 2.991073 2.735783 1.442520 0.000000 10 C 4.128490 3.649175 2.481998 1.414852 0.000000 11 C 5.056392 4.391477 3.749421 2.431320 1.382490 12 C 5.130779 4.438655 4.246569 2.804066 2.405569 13 C 4.297431 3.749963 3.754495 2.431158 2.789236 14 C 3.129044 2.814271 2.490133 1.415192 2.427969 15 H 2.836688 2.811111 2.718040 2.166595 3.411832 16 H 4.832710 4.323954 4.625460 3.410587 3.871462 17 H 6.102856 5.350419 5.329763 3.887261 3.385181 18 H 5.983078 5.270259 4.617909 3.410626 2.137983 19 H 4.538124 4.133202 2.703646 2.165553 1.080870 20 C 3.706933 4.004552 1.438673 2.494548 2.970873 21 C 4.096669 4.533447 2.481798 3.723734 4.129164 22 C 5.474889 5.897953 3.746677 4.869185 5.044499 23 C 6.354394 6.697692 4.240262 5.117186 5.094528 24 C 6.129543 6.375401 3.745888 4.332301 4.240745 25 C 4.941586 5.136815 2.480218 2.976487 3.071820 26 H 5.148644 5.239125 2.704750 2.717210 2.755282 27 H 7.060739 7.260662 4.615693 4.994276 4.762781 28 H 7.408392 7.759594 5.323444 6.173561 6.065235 29 H 6.032196 6.500884 4.617117 5.801678 5.982060 30 H 3.602362 4.119299 2.707928 4.020672 4.562141 31 H 3.411139 4.312379 2.698171 4.016923 5.133414 32 H 3.870784 4.950864 4.609842 5.806239 7.061319 33 H 3.385293 4.271751 5.322171 6.187099 7.432612 34 H 2.137515 2.450350 4.618253 5.011204 6.073508 11 12 13 14 15 11 C 0.000000 12 C 1.394155 0.000000 13 C 2.417955 1.394592 0.000000 14 C 2.789774 2.406068 1.382388 0.000000 15 H 3.869994 3.381544 2.131614 1.080702 0.000000 16 H 3.398523 2.151892 1.082468 2.137866 2.450432 17 H 2.149775 1.083196 2.150293 3.385642 4.271959 18 H 1.082502 2.151707 3.398748 3.872039 4.952381 19 H 2.132411 3.381595 3.869675 3.411554 4.313706 20 C 4.326998 5.114994 4.869687 3.726382 4.026422 21 C 5.507835 6.379944 6.145359 4.952483 5.151530 22 C 6.374051 7.370653 7.269430 6.146139 6.395416 23 C 6.305638 7.343460 7.371200 6.381749 6.726046 24 C 5.337006 6.306970 6.375664 5.510984 5.931125 25 C 4.240066 5.095306 5.045786 4.132221 4.564196 26 H 3.690140 4.400208 4.377001 3.648109 4.152762 27 H 5.670464 6.617729 6.788109 6.074362 6.537501 28 H 7.218499 8.298898 8.389466 7.437255 7.789096 29 H 7.315207 8.334211 8.225535 7.072943 7.277157 30 H 5.929162 6.724069 6.393178 5.148896 5.243769 31 H 6.384982 6.729540 5.945639 4.578158 4.183059 32 H 8.228601 8.363017 7.362817 6.022762 5.329957 33 H 8.404429 8.347610 7.291609 6.126217 5.399647 34 H 6.806956 6.670861 5.749686 4.829525 4.346905 16 17 18 19 20 16 H 0.000000 17 H 2.477281 0.000000 18 H 4.292636 2.476938 0.000000 19 H 4.952020 4.272164 2.451489 0.000000 20 C 5.802882 6.170742 4.986763 2.708231 0.000000 21 C 7.072571 7.435177 6.070215 3.644349 1.414111 22 C 8.225449 8.388458 6.785345 4.374880 2.429175 23 C 8.334145 8.298026 6.614550 4.397531 2.801611 24 C 7.315665 7.218679 5.668293 3.688293 2.429726 25 C 5.982323 6.064921 4.760069 2.752710 1.414448 26 H 5.265739 5.310784 4.251756 2.734659 2.165788 27 H 7.692558 7.436010 5.894024 4.251861 3.409333 28 H 9.354283 9.217886 7.434142 5.309453 3.884796 29 H 9.178122 9.354128 7.691558 5.265554 3.408766 30 H 7.275285 7.787363 6.535945 4.152293 2.165773 31 H 6.561701 7.794855 7.261093 5.213648 2.707354 32 H 7.758977 9.388521 9.171306 7.241384 4.975744 33 H 7.534969 9.274620 9.357259 7.755666 6.152870 34 H 6.000623 7.496230 7.699372 6.509326 5.780582 21 22 23 24 25 21 C 0.000000 22 C 1.382249 0.000000 23 C 2.405978 1.394821 0.000000 24 C 2.790284 2.418629 1.394315 0.000000 25 C 2.428829 2.789993 2.405622 1.382457 0.000000 26 H 3.412086 3.870466 3.382158 2.133106 1.080969 27 H 3.872503 3.399375 2.151980 1.082488 2.137844 28 H 3.385454 2.150328 1.083185 2.149773 3.385145 29 H 2.137679 1.082457 2.152296 3.399244 3.872269 30 H 1.081192 2.133073 3.382802 3.871169 3.412667 31 H 2.725690 3.663631 4.385326 4.372327 3.645273 32 H 4.712697 5.618613 6.585229 6.775219 6.067527 33 H 6.012950 7.162415 8.260759 8.372059 7.428163 34 H 5.936822 7.266126 8.297144 8.204677 7.060350 26 27 28 29 30 26 H 0.000000 27 H 2.452342 0.000000 28 H 4.272771 2.477089 0.000000 29 H 4.952849 4.293332 2.477561 0.000000 30 H 4.313739 4.953496 4.273357 2.452228 0.000000 31 H 4.156705 5.265668 5.295033 4.218925 2.691069 32 H 6.544312 7.688087 7.400161 5.825344 4.176387 33 H 7.795213 9.345303 9.175552 7.360820 5.233278 34 H 7.277328 9.163476 9.313785 7.631105 5.205198 31 32 33 34 31 H 0.000000 32 H 2.451295 0.000000 33 H 4.273360 2.477870 0.000000 34 H 4.952439 4.292839 2.477613 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871268 -3.167803 -0.713636 2 6 0 3.055637 -2.941977 -0.013276 3 6 0 3.234555 -1.755508 0.697570 4 6 0 2.243193 -0.792906 0.700863 5 6 0 1.025526 -1.010220 0.017503 6 6 0 0.862242 -2.223539 -0.691190 7 1 0 -0.037955 -2.395885 -1.263453 8 6 0 -0.006810 -0.011306 0.028214 9 6 0 -1.397234 -0.395248 0.014954 10 6 0 -2.349135 0.370961 -0.698217 11 6 0 -3.680030 -0.002323 -0.723806 12 6 0 -4.104168 -1.126217 -0.016250 13 6 0 -3.187120 -1.887423 0.707956 14 6 0 -1.849067 -1.540175 0.713351 15 1 0 -1.153361 -2.120838 1.302198 16 1 0 -3.522052 -2.747792 1.273043 17 1 0 -5.149686 -1.409127 -0.029150 18 1 0 -4.390147 0.576095 -1.300849 19 1 0 -2.026886 1.227292 -1.273659 20 6 0 0.353999 1.381239 0.007825 21 6 0 1.517153 1.820363 -0.665934 22 6 0 1.853659 3.160835 -0.688554 23 6 0 1.063206 4.091507 -0.014344 24 6 0 -0.076445 3.677796 0.674241 25 6 0 -0.437688 2.343375 0.677295 26 1 0 -1.305654 2.028657 1.239506 27 1 0 -0.675846 4.398623 1.215451 28 1 0 1.337831 5.139269 -0.022497 29 1 0 2.729172 3.486607 -1.235422 30 1 0 2.123300 1.110524 -1.211544 31 1 0 2.383164 0.113036 1.274284 32 1 0 4.149493 -1.586487 1.250747 33 1 0 3.840507 -3.688379 -0.024562 34 1 0 1.741651 -4.080192 -1.281485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4044264 0.3962969 0.2153501 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1267.5947528437 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.07D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 5.80D-07 NBFU= 599 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.898166 -0.000046 0.003672 -0.439640 Ang= -52.16 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -733.014654057 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202131 -0.000329224 0.000067408 2 6 0.000533365 0.000060814 0.000058424 3 6 -0.000559770 0.000093879 0.000742005 4 6 -0.000454534 0.000944293 0.001810430 5 6 -0.005439647 0.000115397 0.002398080 6 6 -0.001054759 0.001375530 -0.001301610 7 1 0.000849516 0.000052531 -0.001166063 8 6 0.001189932 -0.003785095 -0.002274453 9 6 0.000120820 0.000874912 -0.003946697 10 6 0.000790541 0.000132078 -0.000547651 11 6 -0.000149499 -0.000345283 -0.000068676 12 6 -0.000063792 0.000103212 0.000168167 13 6 0.000165598 0.000116288 -0.000082911 14 6 -0.000759229 -0.000593968 0.000579605 15 1 -0.000479310 -0.000005282 0.001402640 16 1 -0.000024717 0.000001324 -0.000018281 17 1 -0.000008586 0.000036931 0.000006420 18 1 -0.000002185 0.000000970 -0.000036991 19 1 0.000169351 -0.000183118 0.000849554 20 6 0.003822405 0.002173666 0.001882475 21 6 0.000769466 -0.000761730 0.001402202 22 6 0.000091634 -0.000177567 0.000044271 23 6 -0.000308387 0.000031199 0.000139120 24 6 0.000013829 0.000488724 -0.000191050 25 6 0.001690758 -0.000518292 -0.000436819 26 1 -0.000714438 0.000120564 -0.000488059 27 1 0.000078604 -0.000012677 0.000082861 28 1 0.000033672 -0.000114742 -0.000043123 29 1 0.000108995 -0.000024247 0.000024102 30 1 -0.000332809 -0.000290694 -0.000605535 31 1 0.000340731 0.000366889 -0.000523988 32 1 -0.000191446 0.000125073 0.000016540 33 1 -0.000026211 0.000114779 -0.000049602 34 1 0.000002235 -0.000187136 0.000107205 ------------------------------------------------------------------- Cartesian Forces: Max 0.005439647 RMS 0.001095041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006375419 RMS 0.001002258 Search for a local minimum. Step number 7 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.03D-04 DEPred=-1.02D-03 R= 3.94D-01 Trust test= 3.94D-01 RLast= 2.06D-01 DXMaxT set to 4.24D-01 ITU= 0 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00349 0.00866 0.01255 0.01308 Eigenvalues --- 0.01487 0.01733 0.01737 0.01836 0.01901 Eigenvalues --- 0.01951 0.01993 0.02012 0.02021 0.02122 Eigenvalues --- 0.02174 0.02196 0.02283 0.02304 0.02304 Eigenvalues --- 0.02306 0.02308 0.02308 0.02308 0.02309 Eigenvalues --- 0.02311 0.02311 0.02312 0.02312 0.02421 Eigenvalues --- 0.04626 0.12216 0.15897 0.15975 0.15977 Eigenvalues --- 0.15987 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16020 Eigenvalues --- 0.16064 0.20800 0.21979 0.21983 0.21998 Eigenvalues --- 0.22002 0.22007 0.22219 0.23494 0.23583 Eigenvalues --- 0.24879 0.24952 0.24996 0.27062 0.27995 Eigenvalues --- 0.30262 0.34953 0.35676 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35679 0.35684 0.35684 Eigenvalues --- 0.35685 0.36328 0.37870 0.38800 0.39212 Eigenvalues --- 0.39342 0.39371 0.39374 0.39389 0.39457 Eigenvalues --- 0.39481 0.40147 0.41376 0.43202 0.45100 Eigenvalues --- 0.45111 0.45135 0.46512 0.46630 0.47251 Eigenvalues --- 0.48465 0.48479 0.48483 0.48588 0.48613 Eigenvalues --- 0.48805 RFO step: Lambda=-5.60645097D-04 EMin= 3.05344824D-03 Quartic linear search produced a step of -0.37631. Iteration 1 RMS(Cart)= 0.07927341 RMS(Int)= 0.00146194 Iteration 2 RMS(Cart)= 0.00356145 RMS(Int)= 0.00034197 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00034197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63495 0.00071 0.00099 -0.00136 -0.00037 2.63459 R2 2.61184 0.00028 0.00000 0.00052 0.00052 2.61236 R3 2.04554 0.00005 0.00005 0.00001 0.00005 2.04560 R4 2.63549 0.00021 0.00084 -0.00150 -0.00066 2.63483 R5 2.04690 -0.00001 0.00017 -0.00018 -0.00001 2.04689 R6 2.61125 0.00061 0.00031 0.00042 0.00073 2.61198 R7 2.04552 0.00008 0.00005 0.00004 0.00009 2.04561 R8 2.67042 0.00191 0.00262 -0.00189 0.00073 2.67115 R9 2.04330 0.00027 0.00130 -0.00213 -0.00082 2.04247 R10 2.67318 -0.00000 0.00141 -0.00212 -0.00070 2.67248 R11 2.71468 0.00638 0.00863 0.00306 0.01169 2.72637 R12 2.04190 0.00102 0.00237 -0.00276 -0.00039 2.04151 R13 2.72597 0.00171 0.00623 -0.00568 0.00055 2.72652 R14 2.71870 0.00542 0.00961 -0.00493 0.00468 2.72338 R15 2.67368 -0.00000 -0.00002 0.00050 0.00046 2.67415 R16 2.67433 -0.00096 -0.00174 0.00274 0.00099 2.67532 R17 2.61253 0.00007 0.00049 -0.00108 -0.00059 2.61193 R18 2.04255 0.00060 0.00136 -0.00196 -0.00061 2.04194 R19 2.63457 0.00061 0.00103 -0.00066 0.00038 2.63495 R20 2.04563 0.00002 0.00004 -0.00005 -0.00001 2.04563 R21 2.63540 0.00043 0.00037 -0.00060 -0.00022 2.63518 R22 2.04694 -0.00000 0.00008 -0.00001 0.00007 2.04701 R23 2.61233 -0.00003 0.00060 -0.00095 -0.00034 2.61199 R24 2.04557 0.00003 0.00006 -0.00009 -0.00003 2.04554 R25 2.04223 0.00105 0.00218 -0.00292 -0.00074 2.04149 R26 2.67228 0.00111 -0.00093 0.00394 0.00301 2.67529 R27 2.67292 0.00079 0.00024 0.00119 0.00143 2.67435 R28 2.61207 0.00007 0.00064 -0.00091 -0.00026 2.61181 R29 2.04316 0.00019 0.00168 -0.00330 -0.00162 2.04154 R30 2.63583 0.00019 0.00022 -0.00064 -0.00041 2.63542 R31 2.04555 0.00004 0.00006 -0.00006 -0.00000 2.04555 R32 2.63487 0.00044 0.00082 -0.00063 0.00018 2.63505 R33 2.04692 0.00002 0.00009 -0.00001 0.00008 2.04701 R34 2.61246 -0.00004 0.00055 -0.00131 -0.00076 2.61170 R35 2.04561 0.00003 0.00005 -0.00005 -0.00000 2.04560 R36 2.04274 0.00052 0.00136 -0.00209 -0.00074 2.04200 A1 2.09590 -0.00003 -0.00150 0.00169 0.00018 2.09608 A2 2.09638 -0.00003 -0.00096 0.00067 -0.00029 2.09609 A3 2.09089 0.00005 0.00247 -0.00235 0.00012 2.09101 A4 2.09759 0.00073 0.00440 -0.00453 -0.00013 2.09746 A5 2.09283 -0.00035 -0.00226 0.00241 0.00015 2.09298 A6 2.09276 -0.00038 -0.00214 0.00213 -0.00001 2.09275 A7 2.09649 -0.00044 -0.00143 0.00109 -0.00035 2.09615 A8 2.09642 0.00006 -0.00109 0.00078 -0.00031 2.09612 A9 2.09027 0.00037 0.00252 -0.00187 0.00065 2.09091 A10 2.10589 -0.00046 -0.00387 0.00468 0.00082 2.10671 A11 2.08525 0.00075 0.00901 -0.00968 -0.00065 2.08460 A12 2.09076 -0.00030 -0.00550 0.00536 -0.00012 2.09064 A13 2.06421 0.00060 0.00576 -0.00688 -0.00118 2.06303 A14 2.10446 0.00201 0.00127 0.00214 0.00335 2.10781 A15 2.11438 -0.00260 -0.00698 0.00499 -0.00204 2.11234 A16 2.10582 -0.00041 -0.00345 0.00396 0.00051 2.10633 A17 2.08362 0.00119 0.01011 -0.00985 0.00028 2.08390 A18 2.09244 -0.00079 -0.00690 0.00602 -0.00087 2.09156 A19 2.10311 -0.00472 -0.00748 0.00126 -0.00879 2.09431 A20 2.08602 0.00457 0.00352 0.00348 0.00438 2.09041 A21 2.09351 0.00018 0.00415 -0.00105 0.00050 2.09401 A22 2.10481 0.00155 0.00146 0.00362 0.00514 2.10995 A23 2.11594 -0.00317 -0.00986 0.00578 -0.00402 2.11191 A24 2.06244 0.00162 0.00829 -0.00943 -0.00112 2.06132 A25 2.10690 -0.00093 -0.00546 0.00600 0.00053 2.10743 A26 2.09072 -0.00019 -0.00319 0.00316 -0.00003 2.09070 A27 2.08412 0.00112 0.00853 -0.00907 -0.00052 2.08360 A28 2.09572 -0.00026 -0.00095 0.00102 0.00007 2.09579 A29 2.09106 0.00016 0.00140 -0.00092 0.00048 2.09154 A30 2.09638 0.00010 -0.00044 -0.00011 -0.00056 2.09583 A31 2.09846 0.00046 0.00392 -0.00392 0.00002 2.09848 A32 2.09226 -0.00020 -0.00158 0.00136 -0.00023 2.09203 A33 2.09246 -0.00026 -0.00234 0.00255 0.00021 2.09267 A34 2.09602 -0.00024 -0.00175 0.00147 -0.00027 2.09575 A35 2.09608 0.00012 -0.00035 0.00024 -0.00011 2.09597 A36 2.09106 0.00013 0.00211 -0.00171 0.00039 2.09145 A37 2.10637 -0.00065 -0.00425 0.00501 0.00076 2.10713 A38 2.09215 -0.00070 -0.00567 0.00499 -0.00068 2.09146 A39 2.08319 0.00135 0.00981 -0.00978 0.00004 2.08323 A40 2.11019 0.00071 -0.00674 0.00903 0.00224 2.11243 A41 2.10753 -0.00071 -0.00032 0.00170 0.00132 2.10885 A42 2.06538 0.00000 0.00698 -0.01043 -0.00348 2.06190 A43 2.10504 -0.00017 -0.00375 0.00539 0.00166 2.10670 A44 2.09174 -0.00048 -0.00563 0.00579 0.00016 2.09190 A45 2.08512 0.00064 0.00911 -0.01104 -0.00192 2.08320 A46 2.09577 -0.00009 -0.00159 0.00160 0.00003 2.09580 A47 2.09097 0.00015 0.00218 -0.00175 0.00042 2.09139 A48 2.09642 -0.00006 -0.00059 0.00013 -0.00047 2.09596 A49 2.09895 0.00045 0.00370 -0.00391 -0.00021 2.09874 A50 2.09220 -0.00025 -0.00218 0.00249 0.00030 2.09250 A51 2.09204 -0.00020 -0.00151 0.00143 -0.00008 2.09195 A52 2.09563 -0.00017 -0.00103 0.00102 -0.00000 2.09563 A53 2.09661 -0.00003 -0.00061 -0.00001 -0.00063 2.09599 A54 2.09089 0.00020 0.00166 -0.00103 0.00063 2.09152 A55 2.10515 -0.00002 -0.00459 0.00663 0.00205 2.10720 A56 2.09157 -0.00071 -0.00387 0.00301 -0.00087 2.09070 A57 2.08517 0.00072 0.00830 -0.00963 -0.00132 2.08385 D1 -0.01515 0.00001 -0.00025 0.00031 0.00007 -0.01508 D2 3.13071 -0.00021 -0.00195 -0.00275 -0.00469 3.12602 D3 3.11980 0.00013 0.00104 0.00252 0.00359 3.12339 D4 -0.01752 -0.00009 -0.00066 -0.00054 -0.00117 -0.01869 D5 0.02109 0.00041 0.00379 0.00752 0.01132 0.03241 D6 3.10766 0.00023 -0.00110 0.01055 0.00953 3.11719 D7 -3.11389 0.00030 0.00251 0.00531 0.00782 -3.10607 D8 -0.02731 0.00011 -0.00238 0.00834 0.00602 -0.02129 D9 -0.01029 -0.00021 -0.00236 -0.00315 -0.00550 -0.01578 D10 3.12859 -0.00029 -0.00268 -0.00360 -0.00626 3.12233 D11 3.12704 0.00001 -0.00066 -0.00010 -0.00074 3.12630 D12 -0.01727 -0.00007 -0.00099 -0.00054 -0.00150 -0.01877 D13 0.02973 -0.00004 0.00120 -0.00163 -0.00045 0.02928 D14 3.11671 -0.00021 -0.00560 0.00628 0.00075 3.11746 D15 -3.10915 0.00003 0.00153 -0.00119 0.00031 -3.10884 D16 -0.02218 -0.00013 -0.00527 0.00672 0.00151 -0.02066 D17 -0.02353 0.00045 0.00227 0.00920 0.01145 -0.01207 D18 3.13559 -0.00027 -0.00323 -0.00650 -0.00970 3.12589 D19 -3.11033 0.00059 0.00848 0.00173 0.01027 -3.10006 D20 0.04879 -0.00014 0.00299 -0.01396 -0.01089 0.03790 D21 -0.00196 -0.00065 -0.00481 -0.01212 -0.01690 -0.01886 D22 -3.08826 -0.00052 -0.00056 -0.01466 -0.01513 -3.10339 D23 3.12201 0.00013 0.00073 0.00364 0.00437 3.12638 D24 0.03571 0.00026 0.00498 0.00110 0.00614 0.04184 D25 -2.55488 0.00044 -0.01056 0.06283 0.05224 -2.50265 D26 0.62228 -0.00067 -0.02780 -0.05693 -0.08464 0.53765 D27 0.60474 -0.00034 -0.01624 0.04679 0.03047 0.63521 D28 -2.50128 -0.00145 -0.03347 -0.07296 -0.10640 -2.60768 D29 -2.50857 -0.00127 0.00654 -0.12058 -0.11376 -2.62234 D30 0.63618 -0.00156 -0.00446 -0.11042 -0.11473 0.52145 D31 0.59729 -0.00006 0.02385 -0.00023 0.02347 0.62077 D32 -2.54113 -0.00035 0.01285 0.00993 0.02250 -2.51863 D33 0.56202 0.00095 0.01326 0.13383 0.14725 0.70927 D34 -2.56472 0.00049 0.01769 0.11015 0.12801 -2.43671 D35 -2.54420 -0.00006 -0.00395 0.01470 0.01059 -2.53361 D36 0.61225 -0.00051 0.00049 -0.00898 -0.00865 0.60360 D37 3.13004 -0.00021 -0.00859 0.00928 0.00082 3.13087 D38 0.04646 -0.00016 -0.00670 0.00778 0.00121 0.04767 D39 -0.01462 0.00006 0.00235 -0.00055 0.00176 -0.01286 D40 -3.09820 0.00012 0.00423 -0.00205 0.00215 -3.09606 D41 3.12609 0.00009 0.00408 -0.00491 -0.00077 3.12532 D42 0.04329 0.00000 0.00584 -0.00903 -0.00312 0.04018 D43 -0.01241 -0.00019 -0.00676 0.00499 -0.00173 -0.01414 D44 -3.09521 -0.00028 -0.00499 0.00086 -0.00407 -3.09928 D45 0.02701 0.00009 0.00264 -0.00306 -0.00042 0.02660 D46 -3.10639 0.00002 0.00141 -0.00136 0.00004 -3.10635 D47 3.11082 -0.00001 0.00033 -0.00117 -0.00079 3.11003 D48 -0.02259 -0.00008 -0.00090 0.00053 -0.00033 -0.02292 D49 -0.01247 -0.00014 -0.00344 0.00243 -0.00101 -0.01348 D50 3.12916 -0.00007 -0.00198 0.00205 0.00009 3.12925 D51 3.12091 -0.00007 -0.00220 0.00073 -0.00146 3.11945 D52 -0.02065 0.00000 -0.00074 0.00035 -0.00037 -0.02101 D53 -0.01450 -0.00000 -0.00106 0.00209 0.00105 -0.01345 D54 3.11964 0.00011 0.00106 0.00080 0.00190 3.12154 D55 3.12705 -0.00007 -0.00252 0.00247 -0.00004 3.12701 D56 -0.02200 0.00004 -0.00040 0.00118 0.00081 -0.02119 D57 0.02689 0.00016 0.00606 -0.00575 0.00035 0.02723 D58 3.10998 0.00018 0.00374 -0.00115 0.00266 3.11264 D59 -3.10727 0.00005 0.00396 -0.00447 -0.00050 -3.10777 D60 -0.02418 0.00007 0.00163 0.00013 0.00181 -0.02236 D61 3.13465 -0.00021 -0.00028 -0.00849 -0.00876 3.12589 D62 0.04784 0.00000 0.00437 -0.01106 -0.00662 0.04123 D63 -0.02145 0.00022 -0.00472 0.01473 0.01001 -0.01144 D64 -3.10825 0.00044 -0.00006 0.01215 0.01215 -3.09610 D65 3.12302 0.00008 -0.00586 0.01518 0.00935 3.13237 D66 0.03643 0.00022 -0.00306 0.01522 0.01222 0.04864 D67 -0.00409 -0.00037 -0.00133 -0.00806 -0.00939 -0.01348 D68 -3.09068 -0.00022 0.00147 -0.00803 -0.00653 -3.09721 D69 0.02907 0.00003 0.00677 -0.01126 -0.00448 0.02459 D70 -3.10671 0.00006 0.00468 -0.00645 -0.00177 -3.10847 D71 3.11608 -0.00022 0.00156 -0.00817 -0.00655 3.10953 D72 -0.01970 -0.00019 -0.00053 -0.00337 -0.00383 -0.02353 D73 -0.01107 -0.00015 -0.00297 0.00102 -0.00193 -0.01299 D74 3.12640 0.00002 -0.00294 0.00503 0.00211 3.12851 D75 3.12469 -0.00018 -0.00088 -0.00380 -0.00464 3.12005 D76 -0.02103 -0.00001 -0.00085 0.00021 -0.00061 -0.02164 D77 -0.01444 0.00000 -0.00316 0.00572 0.00258 -0.01186 D78 3.11731 0.00012 -0.00082 0.00366 0.00287 3.12018 D79 3.13128 -0.00017 -0.00319 0.00171 -0.00146 3.12982 D80 -0.02016 -0.00005 -0.00085 -0.00035 -0.00117 -0.02133 D81 0.02185 0.00025 0.00520 -0.00198 0.00323 0.02508 D82 3.10864 0.00007 0.00197 -0.00162 0.00039 3.10903 D83 -3.10993 0.00014 0.00287 0.00007 0.00295 -3.10698 D84 -0.02314 -0.00005 -0.00036 0.00042 0.00011 -0.02303 Item Value Threshold Converged? Maximum Force 0.006375 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.312275 0.001800 NO RMS Displacement 0.079473 0.001200 NO Predicted change in Energy=-5.282174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218532 -0.579811 0.022729 2 6 0 0.195119 0.076781 1.252374 3 6 0 1.351327 0.678234 1.747838 4 6 0 2.530528 0.609677 1.030024 5 6 0 2.574204 -0.036590 -0.226338 6 6 0 1.384542 -0.621648 -0.718691 7 1 0 1.396113 -1.152887 -1.659299 8 6 0 3.799776 -0.092173 -0.985521 9 6 0 3.762317 0.010022 -2.424223 10 6 0 4.740694 -0.627411 -3.223571 11 6 0 4.694721 -0.538018 -4.602086 12 6 0 3.695446 0.212204 -5.220828 13 6 0 2.728945 0.862254 -4.454097 14 6 0 2.748408 0.752241 -3.076413 15 1 0 2.010399 1.282466 -2.492231 16 1 0 1.965254 1.459231 -4.935865 17 1 0 3.669491 0.289281 -6.301002 18 1 0 5.431608 -1.058417 -5.200405 19 1 0 5.502161 -1.235635 -2.756861 20 6 0 5.066278 -0.123478 -0.298566 21 6 0 5.242451 -0.899369 0.872405 22 6 0 6.465244 -0.939013 1.515394 23 6 0 7.534954 -0.187362 1.029943 24 6 0 7.381764 0.595150 -0.113993 25 6 0 6.171198 0.618010 -0.780382 26 1 0 6.055280 1.251513 -1.648074 27 1 0 8.207842 1.193011 -0.477221 28 1 0 8.488510 -0.211256 1.543312 29 1 0 6.592667 -1.561087 2.392034 30 1 0 4.430312 -1.509172 1.240770 31 1 0 3.414886 1.098841 1.413195 32 1 0 1.327383 1.203055 2.694295 33 1 0 -0.723776 0.120237 1.824207 34 1 0 -0.675498 -1.060828 -0.352906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394162 0.000000 3 C 2.417004 1.394292 0.000000 4 C 2.788341 2.405733 1.382198 0.000000 5 C 2.430290 2.803478 2.429768 1.413511 0.000000 6 C 1.382401 2.405749 2.788291 2.426406 1.414213 7 H 2.131743 3.381170 3.868281 3.409690 2.165039 8 C 3.752288 4.246207 3.749624 2.483144 1.442732 9 C 4.346710 5.123156 4.864717 3.716007 2.498897 10 C 5.566926 6.418116 6.156900 4.950584 3.745150 11 C 6.436375 7.409393 7.278674 6.141791 4.888271 12 C 6.341223 7.360229 7.367116 6.370885 5.124843 13 C 5.331387 6.292937 6.355761 5.493518 4.325021 14 C 4.216552 5.070890 5.023018 4.114683 2.962351 15 H 3.606089 4.332549 4.333319 3.623459 2.681800 16 H 5.638828 6.583225 6.757126 6.052529 4.978749 17 H 7.256308 8.316845 8.385046 7.425889 6.181213 18 H 7.395021 8.387362 8.242738 7.072273 5.826682 19 H 6.006076 6.779461 6.417525 5.155218 4.051443 20 C 4.879765 5.116025 4.316407 2.955113 2.494635 21 C 5.105274 5.154882 4.289063 3.107505 3.011838 22 C 6.432611 6.357318 5.368581 4.256291 4.357544 23 C 7.395845 7.347954 6.285052 5.067500 5.119573 24 C 7.260242 7.333726 6.311853 4.984323 4.850191 25 C 6.124866 6.335499 5.443039 4.065971 3.697815 26 H 6.341368 6.643349 5.829926 4.473035 3.974725 27 H 8.198898 8.272920 7.226872 5.902878 5.771720 28 H 8.416682 8.303490 7.195304 6.036136 6.175855 29 H 6.870669 6.701497 5.735956 4.802943 5.032694 30 H 4.481788 4.522416 3.810776 2.853614 2.786762 31 H 3.868843 3.381918 2.132410 1.080829 2.164259 32 H 3.397857 2.151663 1.082493 2.137628 3.409014 33 H 2.150194 1.083166 2.150173 3.385376 3.886643 34 H 1.082483 2.151523 3.397865 3.870618 3.409640 6 7 8 9 10 6 C 0.000000 7 H 1.080321 0.000000 8 C 2.486945 2.712321 0.000000 9 C 2.993603 2.745248 1.442813 0.000000 10 C 4.187864 3.729516 2.486095 1.415097 0.000000 11 C 5.103434 4.463056 3.752232 2.431628 1.382176 12 C 5.128823 4.453639 4.247512 2.804702 2.405522 13 C 4.238235 3.694337 3.753482 2.431984 2.789342 14 C 3.050664 2.732476 2.488018 1.415716 2.427817 15 H 2.676338 2.646142 2.713241 2.166323 3.411304 16 H 4.738337 4.228826 4.623585 3.411450 3.871575 17 H 6.100244 5.365958 5.330743 3.887933 3.385024 18 H 6.054359 5.369690 4.621877 3.411053 2.137990 19 H 4.635289 4.251014 2.709846 2.165495 1.080549 20 C 3.738965 4.047393 1.441151 2.497310 2.985902 21 C 4.182365 4.611736 2.486919 3.726331 4.135545 22 C 5.559261 5.985023 3.751857 4.871043 5.052618 23 C 6.408892 6.771236 4.245317 5.118888 5.108221 24 C 6.149222 6.424299 3.750015 4.333582 4.259036 25 C 4.944960 5.168172 2.483966 2.979021 3.092990 26 H 5.117448 5.243005 2.707724 2.720548 2.782208 27 H 7.064610 7.300699 4.619645 4.995295 4.783042 28 H 7.466689 7.838716 5.328546 6.174722 6.078033 29 H 6.138707 6.601825 4.622318 5.803067 5.986365 30 H 3.728794 4.212328 2.713270 4.023225 4.561160 31 H 3.409885 4.311142 2.705641 4.003999 5.122236 32 H 3.870566 4.950654 4.618592 5.792362 7.072654 33 H 3.385517 4.271954 5.329372 6.179509 7.476594 34 H 2.137860 2.450859 4.622399 5.013111 6.145217 11 12 13 14 15 11 C 0.000000 12 C 1.394355 0.000000 13 C 2.418045 1.394477 0.000000 14 C 2.789369 2.405627 1.382207 0.000000 15 H 3.869268 3.380842 2.131151 1.080308 0.000000 16 H 3.398588 2.151708 1.082454 2.137926 2.450436 17 H 2.149846 1.083231 2.150345 3.385366 4.271504 18 H 1.082498 2.151547 3.398579 3.871613 4.951627 19 H 2.131545 3.381064 3.869429 3.411293 4.313150 20 C 4.339376 5.120599 4.868597 3.722343 4.015874 21 C 5.513677 6.384066 6.147572 4.953909 5.150469 22 C 6.381152 7.373857 7.269065 6.144908 6.390748 23 C 6.317408 7.346674 7.367097 6.376209 6.714672 24 C 5.352313 6.309941 6.368405 5.501690 5.914388 25 C 4.256972 5.100156 5.040331 4.123744 4.547986 26 H 3.712105 4.406081 4.369187 3.636595 4.132145 27 H 5.687969 6.620084 6.778146 6.062631 6.517405 28 H 7.229490 8.300986 8.384148 7.430945 7.777064 29 H 7.318919 8.336313 8.226204 7.073451 7.275920 30 H 5.928914 6.727215 6.399205 5.155662 5.252096 31 H 6.364031 6.698888 5.911988 4.552021 4.154353 32 H 8.222377 8.320979 7.292464 5.960169 5.231908 33 H 8.431527 8.316880 7.203399 6.039169 5.240049 34 H 6.867905 6.665016 5.666414 4.735804 4.157136 16 17 18 19 20 16 H 0.000000 17 H 2.477258 0.000000 18 H 4.292335 2.476421 0.000000 19 H 4.951775 4.271415 2.450977 0.000000 20 C 5.798781 6.176619 5.003559 2.733149 0.000000 21 C 7.073826 7.439412 6.077836 3.654051 1.415703 22 C 8.223152 8.391721 6.795926 4.389495 2.431594 23 C 8.326086 8.301311 6.633252 4.423913 2.804172 24 C 7.303128 7.221746 5.692888 3.724168 2.431454 25 C 5.972073 6.069913 4.784768 2.791071 1.415203 26 H 5.251764 5.316730 4.282965 2.778714 2.165617 27 H 7.675955 7.438399 5.923248 4.291362 3.410936 28 H 9.344685 9.219910 7.452519 5.334709 3.887401 29 H 9.177874 9.356158 7.697133 5.273162 3.411145 30 H 7.282771 7.790482 6.534103 4.147859 2.166600 31 H 6.522414 7.760737 7.242971 5.214965 2.674188 32 H 7.661061 9.340012 9.180697 7.286362 4.969531 33 H 7.397456 9.238419 9.413986 7.847729 6.171733 34 H 5.858992 7.488763 7.797114 6.631216 5.818038 21 22 23 24 25 21 C 0.000000 22 C 1.382111 0.000000 23 C 2.405690 1.394604 0.000000 24 C 2.789844 2.418380 1.394411 0.000000 25 C 2.428315 2.789511 2.405355 1.382052 0.000000 26 H 3.411715 3.869626 3.381061 2.131614 1.080580 27 H 3.872091 3.398924 2.151686 1.082487 2.137862 28 H 3.385338 2.150352 1.083230 2.149845 3.384845 29 H 2.137809 1.082456 2.151817 3.398853 3.871734 30 H 1.080334 2.131067 3.380892 3.869705 3.411839 31 H 2.761392 3.669874 4.333147 4.280436 3.555310 32 H 4.802835 5.689980 6.575505 6.701609 5.989841 33 H 6.127102 7.273196 8.302535 8.347571 7.387308 34 H 6.045624 7.382112 8.371783 8.229144 7.062470 26 27 28 29 30 26 H 0.000000 27 H 2.451090 0.000000 28 H 4.271446 2.476549 0.000000 29 H 4.951967 4.292607 2.477215 0.000000 30 H 4.313621 4.952072 4.271426 2.450282 0.000000 31 H 4.045536 5.153152 5.241654 4.258125 2.804024 32 H 6.419621 7.576235 7.389639 5.954415 4.370020 33 H 7.700137 9.285538 9.222526 7.528586 5.436910 34 H 7.233792 9.165641 9.396619 7.785318 5.367505 31 32 33 34 31 H 0.000000 32 H 2.451478 0.000000 33 H 4.272601 2.477257 0.000000 34 H 4.951214 4.292101 2.477310 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975088 -2.217095 -0.654171 2 6 0 -2.598195 -3.357755 0.053313 3 6 0 -1.372341 -3.398022 0.716421 4 6 0 -0.517392 -2.313460 0.659333 5 6 0 -0.885190 -1.140388 -0.038264 6 6 0 -2.142042 -1.114348 -0.686064 7 1 0 -2.434866 -0.244839 -1.256414 8 6 0 -0.001984 -0.000448 -0.082514 9 6 0 -0.545870 1.335358 -0.043540 10 6 0 0.120287 2.409858 -0.679294 11 6 0 -0.409863 3.686001 -0.650824 12 6 0 -1.597712 3.934138 0.035956 13 6 0 -2.264798 2.894682 0.683332 14 6 0 -1.758734 1.609423 0.633291 15 1 0 -2.270207 0.817843 1.161366 16 1 0 -3.176869 3.093298 1.231405 17 1 0 -2.004050 4.937831 0.065644 18 1 0 0.095131 4.490683 -1.169735 19 1 0 1.025550 2.224239 -1.239322 20 6 0 1.424823 -0.198560 -0.039019 21 6 0 2.037397 -1.253659 -0.757164 22 6 0 3.408324 -1.426238 -0.725444 23 6 0 4.202423 -0.574965 0.042451 24 6 0 3.620493 0.463106 0.769188 25 6 0 2.253622 0.661418 0.720144 26 1 0 1.810542 1.450012 1.311288 27 1 0 4.236970 1.110070 1.380067 28 1 0 5.275341 -0.720538 0.074710 29 1 0 3.864745 -2.218842 -1.304382 30 1 0 1.436339 -1.900856 -1.379247 31 1 0 0.420294 -2.347386 1.195789 32 1 0 -1.088731 -4.277534 1.280171 33 1 0 -3.259563 -4.214850 0.088382 34 1 0 -3.919577 -2.193398 -1.182516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4000716 0.3991829 0.2149646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1266.7577783747 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.05D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 6.52D-07 NBFU= 599 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.747230 -0.003165 -0.000937 0.664558 Ang= -83.30 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -733.014274720 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384717 0.000050866 -0.000670684 2 6 0.000284355 0.000039486 -0.000024522 3 6 -0.000045458 0.000243490 0.000320031 4 6 0.000532657 -0.000246913 0.002073362 5 6 -0.001800694 -0.003789202 0.001144516 6 6 -0.001258051 -0.000734640 0.000158668 7 1 0.000774074 -0.000725369 -0.000782624 8 6 -0.002246434 0.010797950 -0.001045782 9 6 -0.000587128 -0.002201625 -0.002729835 10 6 0.000622242 -0.000255220 -0.000165081 11 6 0.000125350 -0.000216888 -0.000119618 12 6 0.000012713 -0.000163192 0.000105613 13 6 0.000038696 0.000061075 0.000121719 14 6 -0.000602464 0.000021262 -0.000647150 15 1 -0.000003937 0.000511490 0.000888942 16 1 -0.000001180 0.000076220 0.000002853 17 1 0.000004657 0.000066813 0.000017053 18 1 0.000052144 0.000061501 0.000011074 19 1 0.000454640 -0.000295631 0.001155724 20 6 0.006068278 -0.003665067 0.001958895 21 6 -0.000858005 0.001135658 -0.000043456 22 6 0.000728885 -0.000071907 -0.000169012 23 6 -0.000115772 -0.000116805 -0.000045145 24 6 0.000119225 0.000298650 0.000947961 25 6 0.000016126 -0.000973432 -0.001129299 26 1 -0.000774594 0.000148990 -0.000919808 27 1 -0.000006383 0.000049061 -0.000015371 28 1 -0.000039543 -0.000048687 -0.000001135 29 1 -0.000010280 -0.000017857 0.000039228 30 1 -0.001738584 -0.000194377 -0.000147968 31 1 0.000717670 0.000149208 -0.000304185 32 1 -0.000040637 0.000102733 -0.000033799 33 1 -0.000001138 -0.000058459 0.000019344 34 1 -0.000036713 -0.000039182 0.000029494 ------------------------------------------------------------------- Cartesian Forces: Max 0.010797950 RMS 0.001511112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003280140 RMS 0.000782475 Search for a local minimum. Step number 8 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 8 7 DE= 3.79D-04 DEPred=-5.28D-04 R=-7.18D-01 Trust test=-7.18D-01 RLast= 3.01D-01 DXMaxT set to 2.12D-01 ITU= -1 0 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00788 0.01156 0.01254 0.01483 Eigenvalues --- 0.01634 0.01733 0.01814 0.01895 0.01923 Eigenvalues --- 0.01987 0.01995 0.02012 0.02107 0.02146 Eigenvalues --- 0.02168 0.02287 0.02299 0.02302 0.02304 Eigenvalues --- 0.02306 0.02308 0.02308 0.02308 0.02311 Eigenvalues --- 0.02311 0.02311 0.02312 0.02410 0.02623 Eigenvalues --- 0.04457 0.09726 0.15944 0.15972 0.15975 Eigenvalues --- 0.15993 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16017 Eigenvalues --- 0.16033 0.20092 0.21976 0.21996 0.21999 Eigenvalues --- 0.22004 0.22011 0.22239 0.23426 0.23506 Eigenvalues --- 0.24361 0.24973 0.24995 0.27019 0.28170 Eigenvalues --- 0.28817 0.34047 0.34956 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35678 0.35679 0.35684 Eigenvalues --- 0.35684 0.35685 0.38084 0.38751 0.39079 Eigenvalues --- 0.39309 0.39364 0.39374 0.39397 0.39431 Eigenvalues --- 0.39472 0.39550 0.40789 0.42487 0.45100 Eigenvalues --- 0.45101 0.45132 0.46534 0.46642 0.47188 Eigenvalues --- 0.48463 0.48467 0.48491 0.48539 0.48626 Eigenvalues --- 0.48721 RFO step: Lambda=-1.00965581D-03 EMin= 3.00809147D-03 Quartic linear search produced a step of -0.63511. Iteration 1 RMS(Cart)= 0.07696373 RMS(Int)= 0.00145429 Iteration 2 RMS(Cart)= 0.00427651 RMS(Int)= 0.00035677 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00035677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 0.00080 0.00023 0.00170 0.00192 2.63651 R2 2.61236 -0.00012 -0.00033 0.00057 0.00024 2.61259 R3 2.04560 0.00004 -0.00003 0.00021 0.00018 2.04577 R4 2.63483 0.00071 0.00042 0.00079 0.00120 2.63603 R5 2.04689 0.00001 0.00001 0.00025 0.00025 2.04714 R6 2.61198 0.00014 -0.00046 0.00172 0.00127 2.61324 R7 2.04561 0.00002 -0.00006 0.00027 0.00021 2.04582 R8 2.67115 0.00109 -0.00046 0.00809 0.00763 2.67878 R9 2.04247 0.00055 0.00052 0.00104 0.00156 2.04403 R10 2.67248 0.00087 0.00045 0.00296 0.00341 2.67589 R11 2.72637 0.00189 -0.00743 0.03750 0.03007 2.75644 R12 2.04151 0.00105 0.00025 0.00409 0.00434 2.04585 R13 2.72652 0.00119 -0.00035 0.01502 0.01466 2.74119 R14 2.72338 0.00328 -0.00297 0.03090 0.02793 2.75131 R15 2.67415 0.00005 -0.00029 0.00018 -0.00011 2.67403 R16 2.67532 -0.00001 -0.00063 -0.00174 -0.00236 2.67296 R17 2.61193 -0.00006 0.00038 0.00013 0.00051 2.61244 R18 2.04194 0.00099 0.00038 0.00243 0.00281 2.04476 R19 2.63495 0.00049 -0.00024 0.00237 0.00212 2.63707 R20 2.04563 0.00000 0.00000 0.00006 0.00006 2.04569 R21 2.63518 0.00064 0.00014 0.00072 0.00085 2.63603 R22 2.04701 -0.00001 -0.00004 0.00017 0.00013 2.04714 R23 2.61199 -0.00008 0.00022 0.00058 0.00080 2.61279 R24 2.04554 0.00004 0.00002 0.00013 0.00014 2.04568 R25 2.04149 0.00073 0.00047 0.00331 0.00378 2.04527 R26 2.67529 -0.00136 -0.00191 0.00236 0.00045 2.67575 R27 2.67435 -0.00077 -0.00091 0.00174 0.00082 2.67517 R28 2.61181 0.00040 0.00017 0.00110 0.00127 2.61309 R29 2.04154 0.00137 0.00103 0.00148 0.00251 2.04405 R30 2.63542 0.00021 0.00026 -0.00018 0.00008 2.63550 R31 2.04555 0.00004 0.00000 0.00017 0.00017 2.04571 R32 2.63505 0.00043 -0.00012 0.00172 0.00160 2.63665 R33 2.04701 -0.00003 -0.00005 0.00022 0.00016 2.04717 R34 2.61170 0.00056 0.00049 0.00036 0.00084 2.61254 R35 2.04560 0.00003 0.00000 0.00011 0.00011 2.04571 R36 2.04200 0.00091 0.00047 0.00206 0.00253 2.04453 A1 2.09608 -0.00032 -0.00011 -0.00261 -0.00272 2.09336 A2 2.09609 0.00013 0.00018 -0.00178 -0.00160 2.09449 A3 2.09101 0.00019 -0.00008 0.00440 0.00433 2.09533 A4 2.09746 0.00077 0.00008 0.00814 0.00821 2.10567 A5 2.09298 -0.00040 -0.00010 -0.00407 -0.00417 2.08881 A6 2.09275 -0.00037 0.00001 -0.00407 -0.00406 2.08869 A7 2.09615 -0.00019 0.00022 -0.00325 -0.00302 2.09312 A8 2.09612 0.00008 0.00019 -0.00210 -0.00191 2.09420 A9 2.09091 0.00011 -0.00041 0.00534 0.00492 2.09584 A10 2.10671 -0.00075 -0.00052 -0.00526 -0.00580 2.10092 A11 2.08460 0.00095 0.00041 0.01411 0.01446 2.09906 A12 2.09064 -0.00021 0.00008 -0.00955 -0.00951 2.08113 A13 2.06303 0.00096 0.00075 0.00719 0.00793 2.07096 A14 2.10781 -0.00026 -0.00213 0.00858 0.00641 2.11422 A15 2.11234 -0.00070 0.00130 -0.01589 -0.01463 2.09771 A16 2.10633 -0.00047 -0.00032 -0.00469 -0.00503 2.10130 A17 2.08390 0.00093 -0.00018 0.01775 0.01754 2.10144 A18 2.09156 -0.00046 0.00056 -0.01369 -0.01315 2.07841 A19 2.09431 0.00244 0.00558 -0.01692 -0.01358 2.08073 A20 2.09041 -0.00079 -0.00278 0.02097 0.01581 2.10622 A21 2.09401 -0.00137 -0.00032 0.00299 0.00036 2.09438 A22 2.10995 -0.00234 -0.00326 0.00444 0.00116 2.11111 A23 2.11191 0.00107 0.00255 -0.01808 -0.01554 2.09638 A24 2.06132 0.00127 0.00071 0.01366 0.01436 2.07569 A25 2.10743 -0.00052 -0.00034 -0.00877 -0.00910 2.09833 A26 2.09070 -0.00056 0.00002 -0.00729 -0.00728 2.08342 A27 2.08360 0.00108 0.00033 0.01584 0.01616 2.09976 A28 2.09579 -0.00035 -0.00005 -0.00200 -0.00206 2.09373 A29 2.09154 0.00017 -0.00031 0.00320 0.00289 2.09443 A30 2.09583 0.00019 0.00035 -0.00116 -0.00080 2.09502 A31 2.09848 0.00048 -0.00001 0.00702 0.00698 2.10546 A32 2.09203 -0.00020 0.00015 -0.00310 -0.00295 2.08909 A33 2.09267 -0.00028 -0.00013 -0.00391 -0.00404 2.08863 A34 2.09575 -0.00006 0.00017 -0.00304 -0.00288 2.09287 A35 2.09597 0.00005 0.00007 -0.00073 -0.00065 2.09532 A36 2.09145 0.00001 -0.00025 0.00379 0.00355 2.09500 A37 2.10713 -0.00082 -0.00048 -0.00717 -0.00765 2.09947 A38 2.09146 -0.00018 0.00043 -0.01097 -0.01054 2.08093 A39 2.08323 0.00098 -0.00003 0.01790 0.01787 2.10110 A40 2.11243 -0.00233 -0.00142 -0.00678 -0.00820 2.10423 A41 2.10885 0.00051 -0.00084 -0.00101 -0.00184 2.10701 A42 2.06190 0.00182 0.00221 0.00768 0.00986 2.07176 A43 2.10670 -0.00067 -0.00106 -0.00432 -0.00540 2.10130 A44 2.09190 -0.00075 -0.00010 -0.01061 -0.01072 2.08118 A45 2.08320 0.00142 0.00122 0.01437 0.01558 2.09878 A46 2.09580 -0.00026 -0.00002 -0.00270 -0.00273 2.09307 A47 2.09139 0.00012 -0.00027 0.00428 0.00402 2.09541 A48 2.09596 0.00014 0.00030 -0.00158 -0.00127 2.09468 A49 2.09874 0.00028 0.00013 0.00605 0.00616 2.10490 A50 2.09250 -0.00019 -0.00019 -0.00342 -0.00361 2.08889 A51 2.09195 -0.00009 0.00005 -0.00263 -0.00257 2.08938 A52 2.09563 -0.00012 0.00000 -0.00173 -0.00177 2.09387 A53 2.09599 0.00009 0.00040 -0.00181 -0.00140 2.09458 A54 2.09152 0.00003 -0.00040 0.00360 0.00321 2.09473 A55 2.10720 -0.00106 -0.00130 -0.00542 -0.00677 2.10043 A56 2.09070 -0.00026 0.00055 -0.00943 -0.00887 2.08183 A57 2.08385 0.00131 0.00084 0.01423 0.01506 2.09891 D1 -0.01508 -0.00004 -0.00005 0.00015 0.00009 -0.01499 D2 3.12602 0.00005 0.00298 -0.00893 -0.00596 3.12006 D3 3.12339 -0.00017 -0.00228 0.00391 0.00158 3.12497 D4 -0.01869 -0.00008 0.00074 -0.00517 -0.00448 -0.02317 D5 0.03241 -0.00019 -0.00719 0.01886 0.01164 0.04405 D6 3.11719 -0.00024 -0.00605 0.00563 -0.00058 3.11661 D7 -3.10607 -0.00006 -0.00497 0.01512 0.01017 -3.09590 D8 -0.02129 -0.00012 -0.00382 0.00189 -0.00205 -0.02334 D9 -0.01578 0.00003 0.00349 -0.01072 -0.00723 -0.02301 D10 3.12233 0.00001 0.00398 -0.01487 -0.01093 3.11140 D11 3.12630 -0.00006 0.00047 -0.00163 -0.00118 3.12513 D12 -0.01877 -0.00008 0.00096 -0.00579 -0.00487 -0.02365 D13 0.02928 0.00017 0.00029 0.00194 0.00222 0.03150 D14 3.11746 -0.00008 -0.00047 -0.01348 -0.01411 3.10335 D15 -3.10884 0.00019 -0.00020 0.00610 0.00594 -3.10290 D16 -0.02066 -0.00006 -0.00096 -0.00932 -0.01039 -0.03106 D17 -0.01207 -0.00038 -0.00728 0.01651 0.00927 -0.00281 D18 3.12589 -0.00002 0.00616 -0.01927 -0.01326 3.11263 D19 -3.10006 -0.00017 -0.00652 0.03126 0.02470 -3.07536 D20 0.03790 0.00019 0.00692 -0.00452 0.00218 0.04007 D21 -0.01886 0.00038 0.01073 -0.02701 -0.01631 -0.03517 D22 -3.10339 0.00039 0.00961 -0.01474 -0.00525 -3.10864 D23 3.12638 0.00002 -0.00277 0.00882 0.00595 3.13232 D24 0.04184 0.00003 -0.00390 0.02108 0.01701 0.05886 D25 -2.50265 -0.00175 -0.03318 -0.06240 -0.09558 -2.59823 D26 0.53765 0.00136 0.05375 0.01759 0.07125 0.60889 D27 0.63521 -0.00138 -0.01935 -0.09915 -0.11840 0.51681 D28 -2.60768 0.00173 0.06758 -0.01915 0.04843 -2.55925 D29 -2.62234 0.00168 0.07225 0.03540 0.10673 -2.51561 D30 0.52145 0.00184 0.07287 0.02681 0.09882 0.62027 D31 0.62077 -0.00147 -0.01491 -0.04581 -0.05986 0.56091 D32 -2.51863 -0.00132 -0.01429 -0.05440 -0.06777 -2.58640 D33 0.70927 -0.00299 -0.09352 -0.00780 -0.10223 0.60704 D34 -2.43671 -0.00286 -0.08130 -0.03707 -0.11918 -2.55589 D35 -2.53361 0.00035 -0.00673 0.07101 0.06510 -2.46851 D36 0.60360 0.00048 0.00549 0.04174 0.04814 0.65174 D37 3.13087 0.00005 -0.00052 -0.00970 -0.01028 3.12059 D38 0.04767 0.00000 -0.00077 -0.00574 -0.00660 0.04107 D39 -0.01286 -0.00011 -0.00112 -0.00139 -0.00250 -0.01536 D40 -3.09606 -0.00015 -0.00136 0.00257 0.00119 -3.09487 D41 3.12532 -0.00011 0.00049 0.00109 0.00156 3.12688 D42 0.04018 0.00012 0.00198 0.00528 0.00719 0.04737 D43 -0.01414 0.00005 0.00110 -0.00726 -0.00618 -0.02032 D44 -3.09928 0.00028 0.00259 -0.00306 -0.00054 -3.09982 D45 0.02660 0.00006 0.00026 0.00772 0.00797 0.03457 D46 -3.10635 -0.00002 -0.00003 0.00321 0.00317 -3.10318 D47 3.11003 0.00005 0.00050 0.00302 0.00347 3.11350 D48 -0.02292 -0.00003 0.00021 -0.00149 -0.00133 -0.02425 D49 -0.01348 0.00002 0.00064 -0.00572 -0.00510 -0.01858 D50 3.12925 -0.00009 -0.00005 -0.00572 -0.00580 3.12345 D51 3.11945 0.00010 0.00093 -0.00117 -0.00027 3.11917 D52 -0.02101 -0.00001 0.00023 -0.00117 -0.00097 -0.02199 D53 -0.01345 -0.00009 -0.00067 -0.00303 -0.00372 -0.01717 D54 3.12154 -0.00015 -0.00121 0.00032 -0.00093 3.12061 D55 3.12701 0.00003 0.00003 -0.00303 -0.00302 3.12399 D56 -0.02119 -0.00003 -0.00051 0.00032 -0.00023 -0.02142 D57 0.02723 0.00004 -0.00022 0.00939 0.00916 0.03640 D58 3.11264 -0.00023 -0.00169 0.00430 0.00254 3.11518 D59 -3.10777 0.00010 0.00032 0.00608 0.00639 -3.10138 D60 -0.02236 -0.00017 -0.00115 0.00098 -0.00023 -0.02260 D61 3.12589 0.00003 0.00556 -0.01505 -0.00949 3.11639 D62 0.04123 -0.00005 0.00420 -0.00404 0.00008 0.04131 D63 -0.01144 -0.00009 -0.00636 0.01347 0.00715 -0.00429 D64 -3.09610 -0.00018 -0.00772 0.02448 0.01672 -3.07937 D65 3.13237 -0.00028 -0.00594 0.00198 -0.00391 3.12846 D66 0.04864 -0.00018 -0.00776 0.01401 0.00621 0.05486 D67 -0.01348 -0.00017 0.00596 -0.02650 -0.02059 -0.03407 D68 -3.09721 -0.00006 0.00414 -0.01447 -0.01047 -3.10768 D69 0.02459 0.00021 0.00284 0.00470 0.00758 0.03217 D70 -3.10847 0.00005 0.00112 0.00405 0.00519 -3.10329 D71 3.10953 0.00023 0.00416 -0.00706 -0.00295 3.10659 D72 -0.02353 0.00006 0.00243 -0.00771 -0.00534 -0.02887 D73 -0.01299 -0.00008 0.00122 -0.01062 -0.00941 -0.02241 D74 3.12851 -0.00012 -0.00134 -0.00205 -0.00343 3.12508 D75 3.12005 0.00008 0.00295 -0.00993 -0.00699 3.11305 D76 -0.02164 0.00005 0.00038 -0.00136 -0.00102 -0.02265 D77 -0.01186 -0.00018 -0.00164 -0.00244 -0.00413 -0.01599 D78 3.12018 -0.00000 -0.00182 0.00628 0.00439 3.12457 D79 3.12982 -0.00015 0.00093 -0.01101 -0.01011 3.11971 D80 -0.02133 0.00003 0.00074 -0.00228 -0.00159 -0.02292 D81 0.02508 0.00029 -0.00205 0.02118 0.01910 0.04418 D82 3.10903 0.00014 -0.00025 0.00842 0.00808 3.11711 D83 -3.10698 0.00012 -0.00187 0.01250 0.01060 -3.09638 D84 -0.02303 -0.00003 -0.00007 -0.00026 -0.00042 -0.02345 Item Value Threshold Converged? Maximum Force 0.003280 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.272828 0.001800 NO RMS Displacement 0.076323 0.001200 NO Predicted change in Energy=-7.211303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237376 -0.599644 -0.035507 2 6 0 0.170627 0.005390 1.219884 3 6 0 1.290529 0.630564 1.768341 4 6 0 2.488429 0.630213 1.077428 5 6 0 2.576564 0.030693 -0.204078 6 6 0 1.417317 -0.567170 -0.755272 7 1 0 1.484266 -1.054066 -1.719900 8 6 0 3.822191 0.052201 -0.962761 9 6 0 3.768102 0.083171 -2.411994 10 6 0 4.726597 -0.607209 -3.191092 11 6 0 4.646219 -0.587906 -4.571063 12 6 0 3.641488 0.148147 -5.200429 13 6 0 2.698799 0.850782 -4.449786 14 6 0 2.743747 0.804418 -3.068666 15 1 0 2.031234 1.366143 -2.478594 16 1 0 1.935139 1.434492 -4.947759 17 1 0 3.592711 0.173940 -6.282324 18 1 0 5.360254 -1.146437 -5.162732 19 1 0 5.487321 -1.196802 -2.696636 20 6 0 5.107008 -0.039085 -0.284051 21 6 0 5.251502 -0.831735 0.880304 22 6 0 6.480340 -0.939713 1.505119 23 6 0 7.576938 -0.234454 1.010016 24 6 0 7.453952 0.561543 -0.129282 25 6 0 6.241405 0.641070 -0.788596 26 1 0 6.134734 1.274489 -1.659197 27 1 0 8.307404 1.117334 -0.496188 28 1 0 8.534171 -0.309815 1.511614 29 1 0 6.592753 -1.575298 2.374197 30 1 0 4.405281 -1.401310 1.240154 31 1 0 3.350744 1.143532 1.481031 32 1 0 1.219372 1.121024 2.730846 33 1 0 -0.761640 -0.005146 1.771526 34 1 0 -0.633788 -1.095304 -0.444607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395181 0.000000 3 C 2.424130 1.394929 0.000000 4 C 2.796142 2.404767 1.382868 0.000000 5 C 2.428485 2.795861 2.429849 1.417551 0.000000 6 C 1.382526 2.404851 2.796295 2.437170 1.416019 7 H 2.144392 3.389754 3.878575 3.416166 2.160448 8 C 3.759734 4.254416 3.768652 2.505073 1.458647 9 C 4.310447 5.112575 4.890113 3.756712 2.509465 10 C 5.487338 6.370939 6.159109 4.976031 3.735214 11 C 6.325291 7.342888 7.275533 6.168090 4.872033 12 C 6.230858 7.299841 7.370447 6.401049 5.109930 13 C 5.258155 6.265103 6.379407 5.535613 4.325914 14 C 4.177719 5.064688 5.053584 4.157600 2.971947 15 H 3.612606 4.358010 4.373349 3.660043 2.693369 16 H 5.581248 6.572341 6.794691 6.103759 4.988446 17 H 7.132981 8.247557 8.385807 7.456110 6.164264 18 H 7.268514 8.306427 8.231657 7.095313 5.807135 19 H 5.916090 6.712051 6.394400 5.155085 4.023941 20 C 4.908086 5.160587 4.384775 3.026308 2.532669 21 C 5.102355 5.160560 4.314653 3.132207 3.012467 22 C 6.439237 6.386474 5.428554 4.310793 4.370641 23 C 7.422644 7.413165 6.390794 5.161891 5.152482 24 C 7.310002 7.428081 6.449305 5.110508 4.906762 25 C 6.176963 6.425919 5.572182 4.191300 3.761022 26 H 6.397466 6.743166 5.969001 4.604319 4.040418 27 H 8.263509 8.389783 7.389288 6.047646 5.840261 28 H 8.444785 8.374564 7.308938 6.133773 6.209076 29 H 6.866542 6.713771 5.774641 4.836462 5.035523 30 H 4.431863 4.462231 3.756218 2.797836 2.735076 31 H 3.877062 3.387729 2.142468 1.081656 2.162720 32 H 3.402605 2.151165 1.082603 2.141305 3.412413 33 H 2.148681 1.083301 2.148379 3.383548 3.879162 34 H 1.082575 2.151545 3.402757 3.878433 3.410584 6 7 8 9 10 6 C 0.000000 7 H 1.082616 0.000000 8 C 2.492005 2.694992 0.000000 9 C 2.948535 2.643522 1.450573 0.000000 10 C 4.109277 3.588425 2.493639 1.415038 0.000000 11 C 4.998650 4.283034 3.756142 2.425493 1.382445 12 C 5.021756 4.267669 4.242604 2.792064 2.405298 13 C 4.159594 3.543418 3.749545 2.425950 2.796787 14 C 2.998743 2.619050 2.482682 1.414468 2.437084 15 H 2.661660 2.594649 2.689186 2.160362 3.415663 16 H 4.674584 4.100644 4.620812 3.408214 3.879003 17 H 5.985807 5.173900 5.325902 3.875365 3.384022 18 H 5.942054 5.185065 4.630565 3.407850 2.140012 19 H 4.553049 4.122964 2.709057 2.162190 1.082038 20 C 3.756959 4.026922 1.455930 2.517093 2.986363 21 C 4.176850 4.582855 2.494226 3.725152 4.111229 22 C 5.557189 5.947653 3.760329 4.873017 5.023999 23 C 6.416219 6.726429 4.251134 5.130134 5.090452 24 C 6.173073 6.385719 3.760825 4.361778 4.263699 25 C 4.973206 5.135288 2.495936 3.010631 3.102391 26 H 5.144202 5.201221 2.706818 2.754431 2.805413 27 H 7.097744 7.264135 4.633501 5.034388 4.801951 28 H 7.473594 7.790876 5.334449 6.185835 6.058177 29 H 6.131479 6.567340 4.632500 5.799724 5.949133 30 H 3.688555 4.173107 2.702873 3.993478 4.513289 31 H 3.415508 4.308032 2.717607 4.056378 5.175597 32 H 3.878427 4.960880 4.643251 5.832835 7.096250 33 H 3.383553 4.281867 5.337707 6.166701 7.423665 34 H 2.140670 2.472696 4.630443 4.963471 6.042776 11 12 13 14 15 11 C 0.000000 12 C 1.395479 0.000000 13 C 2.424248 1.394927 0.000000 14 C 2.795562 2.404380 1.382629 0.000000 15 H 3.877484 3.388925 2.144024 1.082310 0.000000 16 H 3.403227 2.151779 1.082530 2.140521 2.471979 17 H 2.149117 1.083301 2.148345 3.383170 4.281112 18 H 1.082531 2.152098 3.403016 3.877764 4.959842 19 H 2.142821 3.388948 3.878401 3.416209 4.308221 20 C 4.346493 5.133573 4.893330 3.748410 4.031261 21 C 5.490285 6.366131 6.144674 4.955825 5.146163 22 C 6.356709 7.362533 7.277831 6.158216 6.401678 23 C 6.313675 7.362322 7.401582 6.408950 6.744416 24 C 5.379035 6.357854 6.431322 5.557428 5.964270 25 C 4.285097 5.144590 5.098858 4.178399 4.594275 26 H 3.763397 4.474958 4.446635 3.702211 4.185513 27 H 5.737310 6.696266 6.867201 6.137576 6.586512 28 H 7.224436 8.318630 8.422402 7.466559 7.811452 29 H 7.280150 8.309945 8.222864 7.078323 7.280736 30 H 5.872812 6.668231 6.352906 5.117798 5.208069 31 H 6.426818 6.761452 5.973720 4.602520 4.179629 32 H 8.245095 8.349746 7.336431 6.004856 5.278018 33 H 8.355417 8.247375 7.170215 6.030803 5.267267 34 H 6.720384 6.514752 5.561910 4.679997 4.159107 16 17 18 19 20 16 H 0.000000 17 H 2.473378 0.000000 18 H 4.294045 2.474083 0.000000 19 H 4.960772 4.280845 2.469881 0.000000 20 C 5.829438 6.190133 5.009180 2.702871 0.000000 21 C 7.078161 7.420661 6.052202 3.603247 1.415943 22 C 8.242289 8.379910 6.764433 4.325150 2.428642 23 C 8.373193 8.319800 6.621799 4.362555 2.795234 24 C 7.378148 7.274568 5.712826 3.681131 2.427521 25 C 6.039212 6.116767 4.806732 2.754457 1.415639 26 H 5.336369 5.389471 4.328448 2.757301 2.161649 27 H 7.779643 7.523144 5.965483 4.260290 3.409522 28 H 9.397517 9.241078 7.437781 5.270618 3.878551 29 H 9.184947 9.327135 7.649070 5.203709 3.410817 30 H 7.241107 7.728477 6.478725 4.087903 2.161314 31 H 6.589229 7.827410 7.309014 5.243570 2.756549 32 H 7.718261 9.368401 9.197655 7.283217 5.054618 33 H 7.382003 9.157343 9.320089 7.773932 6.218325 34 H 5.768676 7.318005 7.628359 6.523029 5.839359 21 22 23 24 25 21 C 0.000000 22 C 1.382785 0.000000 23 C 2.404417 1.394648 0.000000 24 C 2.794866 2.423419 1.395256 0.000000 25 C 2.436040 2.795906 2.405244 1.382494 0.000000 26 H 3.415457 3.877503 3.388445 2.142258 1.081917 27 H 3.877130 3.402180 2.151642 1.082544 2.140253 28 H 3.383322 2.148263 1.083317 2.149111 3.384069 29 H 2.140924 1.082544 2.151155 3.402229 3.878014 30 H 1.081664 2.142230 3.387318 3.875893 3.414454 31 H 2.806320 3.759636 4.470058 4.446138 3.709394 32 H 4.847250 5.781593 6.724374 6.882103 6.151231 33 H 6.134769 7.306891 8.376416 8.451637 7.484281 34 H 6.038335 7.378106 8.382900 8.261726 7.099408 26 27 28 29 30 26 H 0.000000 27 H 2.469369 0.000000 28 H 4.280346 2.473751 0.000000 29 H 4.959772 4.292947 2.472771 0.000000 30 H 4.307800 4.958327 4.279344 2.470094 0.000000 31 H 4.198664 5.336531 5.383407 4.324397 2.765193 32 H 6.592177 7.788064 7.552489 6.022505 4.328318 33 H 7.808155 9.415415 9.304433 7.544248 5.378540 34 H 7.273516 9.211044 9.407192 7.771676 5.322055 31 32 33 34 31 H 0.000000 32 H 2.470888 0.000000 33 H 4.279666 2.472440 0.000000 34 H 4.959533 4.292996 2.473062 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.163198 -1.875604 -0.683770 2 6 0 -2.922495 -3.084810 -0.030768 3 6 0 -1.726161 -3.297005 0.654494 4 6 0 -0.754556 -2.313062 0.667334 5 6 0 -0.981797 -1.072845 0.019512 6 6 0 -2.217965 -0.867640 -0.639949 7 1 0 -2.386861 0.064997 -1.163131 8 6 0 0.016924 -0.010263 0.053065 9 6 0 -0.419442 1.372795 0.023095 10 6 0 0.328615 2.357335 -0.664964 11 6 0 -0.114266 3.666316 -0.704671 12 6 0 -1.280999 4.028078 -0.029968 13 6 0 -2.021886 3.075526 0.669714 14 6 0 -1.611644 1.755210 0.681222 15 1 0 -2.166978 1.014279 1.241597 16 1 0 -2.914929 3.370119 1.205959 17 1 0 -1.614968 5.058420 -0.049963 18 1 0 0.441972 4.409287 -1.261867 19 1 0 1.218159 2.065172 -1.207329 20 6 0 1.438132 -0.325751 0.033884 21 6 0 1.919899 -1.433233 -0.705224 22 6 0 3.273671 -1.712159 -0.745199 23 6 0 4.168315 -0.922550 -0.023275 24 6 0 3.713743 0.166601 0.720938 25 6 0 2.367806 0.482241 0.731659 26 1 0 2.007106 1.311907 1.325034 27 1 0 4.414581 0.763591 1.290438 28 1 0 5.226414 -1.153905 -0.045070 29 1 0 3.639596 -2.538899 -1.340599 30 1 0 1.224771 -2.021919 -1.288526 31 1 0 0.160263 -2.457465 1.226113 32 1 0 -1.562036 -4.228606 1.181004 33 1 0 -3.674489 -3.864321 -0.050986 34 1 0 -4.088773 -1.727723 -1.225446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4042486 0.3923770 0.2138454 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1264.6053834517 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.09D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 6.43D-07 NBFU= 599 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.716821 -0.003616 -0.001761 0.697245 Ang= -88.41 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999003 -0.000858 -0.000408 0.044637 Ang= -5.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -733.014173526 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228136 0.000503804 -0.000228555 2 6 -0.000635509 0.000117467 -0.000093324 3 6 0.000900171 -0.000294489 -0.000407987 4 6 0.000919390 -0.000936415 -0.002820906 5 6 0.006498727 0.003594128 -0.003568551 6 6 0.001427928 -0.001929351 0.001652888 7 1 -0.001339931 -0.000350175 0.001488938 8 6 -0.002527276 -0.007281476 0.002616929 9 6 0.000837486 0.002696179 0.005070722 10 6 -0.000666000 0.000802775 0.000667895 11 6 -0.000025856 0.000147074 0.000317168 12 6 0.000023445 -0.000030439 -0.000409598 13 6 -0.000299901 -0.000197637 0.000296839 14 6 0.001378964 0.000933826 -0.001242281 15 1 0.000367105 0.000302133 -0.001344182 16 1 -0.000030242 -0.000050283 0.000030521 17 1 0.000060313 0.000002677 0.000009331 18 1 0.000000330 0.000002534 0.000065120 19 1 0.000060323 0.000152482 -0.000680050 20 6 -0.004803159 0.000306840 -0.001906134 21 6 -0.000989308 0.001706465 -0.001293683 22 6 -0.000229868 0.000169645 -0.000444185 23 6 0.000547794 0.000017096 -0.000060590 24 6 -0.000018314 -0.000512706 -0.000016361 25 6 -0.002491240 0.000301326 0.000960698 26 1 0.000577917 0.000038136 -0.000076467 27 1 -0.000076449 -0.000076457 -0.000163010 28 1 -0.000049389 0.000165384 0.000033690 29 1 -0.000215199 -0.000006320 -0.000030793 30 1 0.000079290 0.000221153 0.000863360 31 1 0.000079159 -0.000352645 0.000838510 32 1 0.000276854 -0.000085686 -0.000058717 33 1 0.000039429 -0.000160195 0.000066689 34 1 0.000094880 0.000083153 -0.000133922 ------------------------------------------------------------------- Cartesian Forces: Max 0.007281476 RMS 0.001545228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008950427 RMS 0.001507316 Search for a local minimum. Step number 9 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.07526522 RMS(Int)= 0.00137103 Iteration 2 RMS(Cart)= 0.00434146 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 4 5 6 9 8 7 DE= 3.79D-04 DEPred=-7.21D-04 R=-5.26D-01 Trust test=-5.26D-01 RLast= 3.01D-01 DXMaxT set to 1.06D-01 ITU= -1 -1 0 0 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63511. Iteration 1 RMS(Cart)= 0.05052975 RMS(Int)= 0.00073977 Iteration 2 RMS(Cart)= 0.00143354 RMS(Int)= 0.00046802 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00046802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 0.00080 0.00023 0.00000 0.00217 2.63675 R2 2.61236 -0.00012 -0.00033 0.00000 -0.00009 2.61227 R3 2.04560 0.00004 -0.00003 0.00000 0.00014 2.04574 R4 2.63483 0.00071 0.00042 0.00000 0.00163 2.63646 R5 2.04689 0.00001 0.00001 0.00000 0.00026 2.04715 R6 2.61198 0.00014 -0.00046 0.00000 0.00080 2.61278 R7 2.04561 0.00002 -0.00006 0.00000 0.00015 2.04576 R8 2.67115 0.00109 -0.00046 0.00000 0.00716 2.67831 R9 2.04247 0.00055 0.00052 0.00000 0.00209 2.04456 R10 2.67248 0.00087 0.00045 0.00000 0.00386 2.67633 R11 2.72637 0.00189 -0.00743 0.00000 0.02265 2.74902 R12 2.04151 0.00105 0.00025 0.00000 0.00459 2.04610 R13 2.72652 0.00119 -0.00035 0.00000 0.01431 2.74083 R14 2.72338 0.00328 -0.00297 0.00000 0.02495 2.74834 R15 2.67415 0.00005 -0.00029 0.00000 -0.00040 2.67374 R16 2.67532 -0.00001 -0.00063 0.00000 -0.00299 2.67233 R17 2.61193 -0.00006 0.00038 0.00000 0.00088 2.61282 R18 2.04194 0.00099 0.00038 0.00000 0.00320 2.04514 R19 2.63495 0.00049 -0.00024 0.00000 0.00188 2.63683 R20 2.04563 0.00000 0.00000 0.00000 0.00007 2.04569 R21 2.63518 0.00064 0.00014 0.00000 0.00099 2.63617 R22 2.04701 -0.00001 -0.00004 0.00000 0.00009 2.04710 R23 2.61199 -0.00008 0.00022 0.00000 0.00101 2.61301 R24 2.04554 0.00004 0.00002 0.00000 0.00016 2.04570 R25 2.04149 0.00073 0.00047 0.00000 0.00426 2.04574 R26 2.67529 -0.00136 -0.00191 0.00000 -0.00146 2.67383 R27 2.67435 -0.00077 -0.00091 0.00000 -0.00008 2.67426 R28 2.61181 0.00040 0.00017 0.00000 0.00144 2.61325 R29 2.04154 0.00137 0.00103 0.00000 0.00354 2.04508 R30 2.63542 0.00021 0.00026 0.00000 0.00034 2.63576 R31 2.04555 0.00004 0.00000 0.00000 0.00017 2.04571 R32 2.63505 0.00043 -0.00012 0.00000 0.00149 2.63654 R33 2.04701 -0.00003 -0.00005 0.00000 0.00011 2.04712 R34 2.61170 0.00056 0.00049 0.00000 0.00132 2.61302 R35 2.04560 0.00003 0.00000 0.00000 0.00011 2.04571 R36 2.04200 0.00091 0.00047 0.00000 0.00299 2.04499 A1 2.09608 -0.00032 -0.00011 0.00000 -0.00281 2.09326 A2 2.09609 0.00013 0.00018 0.00000 -0.00143 2.09467 A3 2.09101 0.00019 -0.00008 0.00000 0.00424 2.09525 A4 2.09746 0.00077 0.00008 0.00000 0.00832 2.10578 A5 2.09298 -0.00040 -0.00010 0.00000 -0.00426 2.08871 A6 2.09275 -0.00037 0.00001 0.00000 -0.00406 2.08869 A7 2.09615 -0.00019 0.00022 0.00000 -0.00280 2.09335 A8 2.09612 0.00008 0.00019 0.00000 -0.00172 2.09439 A9 2.09091 0.00011 -0.00041 0.00000 0.00451 2.09542 A10 2.10671 -0.00075 -0.00052 0.00000 -0.00632 2.10039 A11 2.08460 0.00095 0.00041 0.00000 0.01487 2.09947 A12 2.09064 -0.00021 0.00008 0.00000 -0.00944 2.08120 A13 2.06303 0.00096 0.00075 0.00000 0.00878 2.07181 A14 2.10781 -0.00026 -0.00213 0.00000 0.00439 2.11220 A15 2.11234 -0.00070 0.00130 0.00000 -0.01323 2.09911 A16 2.10633 -0.00047 -0.00032 0.00000 -0.00534 2.10099 A17 2.08390 0.00093 -0.00018 0.00000 0.01737 2.10127 A18 2.09156 -0.00046 0.00056 0.00000 -0.01260 2.07896 A19 2.09431 0.00244 0.00558 0.00000 -0.01153 2.08278 A20 2.09041 -0.00079 -0.00278 0.00000 0.00942 2.09982 A21 2.09401 -0.00137 -0.00032 0.00000 -0.00351 2.09050 A22 2.10995 -0.00234 -0.00326 0.00000 -0.00210 2.10784 A23 2.11191 0.00107 0.00255 0.00000 -0.01298 2.09893 A24 2.06132 0.00127 0.00071 0.00000 0.01507 2.07640 A25 2.10743 -0.00052 -0.00034 0.00000 -0.00944 2.09799 A26 2.09070 -0.00056 0.00002 0.00000 -0.00726 2.08344 A27 2.08360 0.00108 0.00033 0.00000 0.01649 2.10009 A28 2.09579 -0.00035 -0.00005 0.00000 -0.00211 2.09368 A29 2.09154 0.00017 -0.00031 0.00000 0.00259 2.09412 A30 2.09583 0.00019 0.00035 0.00000 -0.00045 2.09538 A31 2.09848 0.00048 -0.00001 0.00000 0.00697 2.10545 A32 2.09203 -0.00020 0.00015 0.00000 -0.00280 2.08923 A33 2.09267 -0.00028 -0.00013 0.00000 -0.00417 2.08850 A34 2.09575 -0.00006 0.00017 0.00000 -0.00271 2.09304 A35 2.09597 0.00005 0.00007 0.00000 -0.00058 2.09539 A36 2.09145 0.00001 -0.00025 0.00000 0.00330 2.09475 A37 2.10713 -0.00082 -0.00048 0.00000 -0.00814 2.09899 A38 2.09146 -0.00018 0.00043 0.00000 -0.01010 2.08136 A39 2.08323 0.00098 -0.00003 0.00000 0.01784 2.10107 A40 2.11243 -0.00233 -0.00142 0.00000 -0.00955 2.10288 A41 2.10885 0.00051 -0.00084 0.00000 -0.00261 2.10624 A42 2.06190 0.00182 0.00221 0.00000 0.01213 2.07403 A43 2.10670 -0.00067 -0.00106 0.00000 -0.00646 2.10024 A44 2.09190 -0.00075 -0.00010 0.00000 -0.01081 2.08109 A45 2.08320 0.00142 0.00122 0.00000 0.01681 2.10001 A46 2.09580 -0.00026 -0.00002 0.00000 -0.00275 2.09305 A47 2.09139 0.00012 -0.00027 0.00000 0.00375 2.09514 A48 2.09596 0.00014 0.00030 0.00000 -0.00098 2.09498 A49 2.09874 0.00028 0.00013 0.00000 0.00630 2.10504 A50 2.09250 -0.00019 -0.00019 0.00000 -0.00379 2.08870 A51 2.09195 -0.00009 0.00005 0.00000 -0.00251 2.08944 A52 2.09563 -0.00012 0.00000 0.00000 -0.00176 2.09387 A53 2.09599 0.00009 0.00040 0.00000 -0.00101 2.09498 A54 2.09152 0.00003 -0.00040 0.00000 0.00281 2.09433 A55 2.10720 -0.00106 -0.00130 0.00000 -0.00807 2.09913 A56 2.09070 -0.00026 0.00055 0.00000 -0.00832 2.08238 A57 2.08385 0.00131 0.00084 0.00000 0.01591 2.09976 D1 -0.01508 -0.00004 -0.00005 0.00000 0.00004 -0.01503 D2 3.12602 0.00005 0.00298 0.00000 -0.00300 3.12302 D3 3.12339 -0.00017 -0.00228 0.00000 -0.00068 3.12272 D4 -0.01869 -0.00008 0.00074 0.00000 -0.00372 -0.02241 D5 0.03241 -0.00019 -0.00719 0.00000 0.00448 0.03689 D6 3.11719 -0.00024 -0.00605 0.00000 -0.00657 3.11062 D7 -3.10607 -0.00006 -0.00497 0.00000 0.00521 -3.10086 D8 -0.02129 -0.00012 -0.00382 0.00000 -0.00584 -0.02713 D9 -0.01578 0.00003 0.00349 0.00000 -0.00375 -0.01954 D10 3.12233 0.00001 0.00398 0.00000 -0.00695 3.11538 D11 3.12630 -0.00006 0.00047 0.00000 -0.00071 3.12559 D12 -0.01877 -0.00008 0.00096 0.00000 -0.00391 -0.02268 D13 0.02928 0.00017 0.00029 0.00000 0.00252 0.03180 D14 3.11746 -0.00008 -0.00047 0.00000 -0.01455 3.10290 D15 -3.10884 0.00019 -0.00020 0.00000 0.00573 -3.10311 D16 -0.02066 -0.00006 -0.00096 0.00000 -0.01134 -0.03201 D17 -0.01207 -0.00038 -0.00728 0.00000 0.00197 -0.01010 D18 3.12589 -0.00002 0.00616 0.00000 -0.00697 3.11892 D19 -3.10006 -0.00017 -0.00652 0.00000 0.01813 -3.08193 D20 0.03790 0.00019 0.00692 0.00000 0.00918 0.04708 D21 -0.01886 0.00038 0.01073 0.00000 -0.00557 -0.02443 D22 -3.10339 0.00039 0.00961 0.00000 0.00437 -3.09902 D23 3.12638 0.00002 -0.00277 0.00000 0.00326 3.12964 D24 0.04184 0.00003 -0.00390 0.00000 0.01321 0.05505 D25 -2.50265 -0.00175 -0.03318 0.00000 -0.12871 -2.63136 D26 0.53765 0.00136 0.05375 0.00000 0.12499 0.66264 D27 0.63521 -0.00138 -0.01935 0.00000 -0.13775 0.49747 D28 -2.60768 0.00173 0.06758 0.00000 0.11596 -2.49172 D29 -2.62234 0.00168 0.07225 0.00000 0.17865 -2.44369 D30 0.52145 0.00184 0.07287 0.00000 0.17135 0.69280 D31 0.62077 -0.00147 -0.01491 0.00000 -0.07444 0.54633 D32 -2.51863 -0.00132 -0.01429 0.00000 -0.08174 -2.60037 D33 0.70927 -0.00299 -0.09352 0.00000 -0.19585 0.51342 D34 -2.43671 -0.00286 -0.08130 0.00000 -0.20062 -2.63733 D35 -2.53361 0.00035 -0.00673 0.00000 0.05851 -2.47510 D36 0.60360 0.00048 0.00549 0.00000 0.05374 0.65734 D37 3.13087 0.00005 -0.00052 0.00000 -0.01079 3.12008 D38 0.04767 0.00000 -0.00077 0.00000 -0.00735 0.04031 D39 -0.01286 -0.00011 -0.00112 0.00000 -0.00362 -0.01648 D40 -3.09606 -0.00015 -0.00136 0.00000 -0.00018 -3.09624 D41 3.12532 -0.00011 0.00049 0.00000 0.00207 3.12739 D42 0.04018 0.00012 0.00198 0.00000 0.00918 0.04936 D43 -0.01414 0.00005 0.00110 0.00000 -0.00508 -0.01922 D44 -3.09928 0.00028 0.00259 0.00000 0.00203 -3.09725 D45 0.02660 0.00006 0.00026 0.00000 0.00824 0.03483 D46 -3.10635 -0.00002 -0.00003 0.00000 0.00314 -3.10321 D47 3.11003 0.00005 0.00050 0.00000 0.00397 3.11400 D48 -0.02292 -0.00003 0.00021 0.00000 -0.00112 -0.02404 D49 -0.01348 0.00002 0.00064 0.00000 -0.00446 -0.01794 D50 3.12925 -0.00009 -0.00005 0.00000 -0.00585 3.12339 D51 3.11945 0.00010 0.00093 0.00000 0.00065 3.12010 D52 -0.02101 -0.00001 0.00023 0.00000 -0.00074 -0.02175 D53 -0.01345 -0.00009 -0.00067 0.00000 -0.00439 -0.01784 D54 3.12154 -0.00015 -0.00121 0.00000 -0.00213 3.11940 D55 3.12701 0.00003 0.00003 0.00000 -0.00300 3.12401 D56 -0.02119 -0.00003 -0.00051 0.00000 -0.00074 -0.02193 D57 0.02723 0.00004 -0.00022 0.00000 0.00895 0.03618 D58 3.11264 -0.00023 -0.00169 0.00000 0.00085 3.11349 D59 -3.10777 0.00010 0.00032 0.00000 0.00671 -3.10106 D60 -0.02236 -0.00017 -0.00115 0.00000 -0.00139 -0.02375 D61 3.12589 0.00003 0.00556 0.00000 -0.00393 3.12195 D62 0.04123 -0.00005 0.00420 0.00000 0.00428 0.04551 D63 -0.01144 -0.00009 -0.00636 0.00000 0.00078 -0.01065 D64 -3.09610 -0.00018 -0.00772 0.00000 0.00900 -3.08710 D65 3.13237 -0.00028 -0.00594 0.00000 -0.00987 3.12250 D66 0.04864 -0.00018 -0.00776 0.00000 -0.00156 0.04708 D67 -0.01348 -0.00017 0.00596 0.00000 -0.01462 -0.02810 D68 -3.09721 -0.00006 0.00414 0.00000 -0.00630 -3.10351 D69 0.02459 0.00021 0.00284 0.00000 0.01042 0.03501 D70 -3.10847 0.00005 0.00112 0.00000 0.00630 -3.10217 D71 3.10953 0.00023 0.00416 0.00000 0.00121 3.11074 D72 -0.02353 0.00006 0.00243 0.00000 -0.00291 -0.02644 D73 -0.01299 -0.00008 0.00122 0.00000 -0.00819 -0.02119 D74 3.12851 -0.00012 -0.00134 0.00000 -0.00478 3.12373 D75 3.12005 0.00008 0.00295 0.00000 -0.00405 3.11599 D76 -0.02164 0.00005 0.00038 0.00000 -0.00064 -0.02227 D77 -0.01186 -0.00018 -0.00164 0.00000 -0.00577 -0.01763 D78 3.12018 -0.00000 -0.00182 0.00000 0.00257 3.12275 D79 3.12982 -0.00015 0.00093 0.00000 -0.00919 3.12063 D80 -0.02133 0.00003 0.00074 0.00000 -0.00085 -0.02218 D81 0.02508 0.00029 -0.00205 0.00000 0.01704 0.04212 D82 3.10903 0.00014 -0.00025 0.00000 0.00784 3.11687 D83 -3.10698 0.00012 -0.00187 0.00000 0.00872 -3.09826 D84 -0.02303 -0.00003 -0.00007 0.00000 -0.00048 -0.02351 Item Value Threshold Converged? Maximum Force 0.008950 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 0.200312 0.001800 NO RMS Displacement 0.050551 0.001200 NO Predicted change in Energy=-9.574893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267160 -0.652396 -0.024827 2 6 0 0.188570 -0.058971 1.235553 3 6 0 1.291092 0.598290 1.782272 4 6 0 2.482883 0.645590 1.082957 5 6 0 2.580804 0.062642 -0.205190 6 6 0 1.440876 -0.576335 -0.751124 7 1 0 1.519378 -1.058517 -1.717396 8 6 0 3.819221 0.128302 -0.965594 9 6 0 3.763768 0.132376 -2.414915 10 6 0 4.704803 -0.599075 -3.177364 11 6 0 4.625714 -0.607562 -4.557717 12 6 0 3.640804 0.140411 -5.203854 13 6 0 2.716668 0.883900 -4.469538 14 6 0 2.759480 0.866353 -3.087568 15 1 0 2.062593 1.460818 -2.510597 16 1 0 1.969308 1.477192 -4.980760 17 1 0 3.593188 0.144213 -6.286079 18 1 0 5.325694 -1.196946 -5.136108 19 1 0 5.450046 -1.196955 -2.669033 20 6 0 5.101758 -0.001455 -0.292234 21 6 0 5.217133 -0.769628 0.890401 22 6 0 6.442761 -0.909970 1.515280 23 6 0 7.563974 -0.257880 1.002358 24 6 0 7.467942 0.517639 -0.153463 25 6 0 6.257476 0.627900 -0.812721 26 1 0 6.171384 1.246244 -1.696643 27 1 0 8.340247 1.033852 -0.533610 28 1 0 8.518651 -0.357209 1.504592 29 1 0 6.532810 -1.528491 2.399150 30 1 0 4.348962 -1.295309 1.266052 31 1 0 3.330657 1.184133 1.485237 32 1 0 1.211166 1.075987 2.750455 33 1 0 -0.738670 -0.106233 1.793714 34 1 0 -0.589219 -1.174858 -0.431742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395309 0.000000 3 C 2.424512 1.395152 0.000000 4 C 2.796673 2.404904 1.382622 0.000000 5 C 2.428325 2.795231 2.429049 1.417300 0.000000 6 C 1.382353 2.404749 2.796475 2.437772 1.416253 7 H 2.144242 3.389698 3.878763 3.416768 2.161109 8 C 3.756550 4.249912 3.763389 2.499990 1.454717 9 C 4.307512 5.113177 4.893627 3.760209 2.507420 10 C 5.443712 6.337342 6.138818 4.963512 3.712554 11 C 6.288569 7.317867 7.264244 6.162737 4.855443 12 C 6.231559 7.309147 7.384901 6.412487 5.110410 13 C 5.302428 6.310970 6.418642 5.562522 4.344835 14 C 4.230678 5.114213 5.093463 4.185514 2.997663 15 H 3.724017 4.455935 4.446109 3.708756 2.745604 16 H 5.656299 6.646305 6.853542 6.141985 5.018062 17 H 7.134446 8.258792 8.402625 7.469060 6.165127 18 H 7.211830 8.263358 8.207610 7.081899 5.782295 19 H 5.843858 6.650107 6.350898 5.126057 3.986183 20 C 4.885547 5.145567 4.380005 3.027925 2.523270 21 C 5.035238 5.090247 4.252109 3.084809 2.973755 22 C 6.369955 6.318019 5.374553 4.276366 4.338283 23 C 7.379312 7.381770 6.378898 5.161419 5.137400 24 C 7.296354 7.433109 6.473565 5.137696 4.908545 25 C 6.176068 6.441959 5.603555 4.223916 3.769154 26 H 6.423369 6.789362 6.028262 4.657468 4.064187 27 H 8.262991 8.412731 7.432604 6.088740 5.849982 28 H 8.397224 8.339759 7.295731 6.133016 6.193355 29 H 6.775070 6.615348 5.690285 4.781308 4.993259 30 H 4.329066 4.340314 3.633561 2.698679 2.671135 31 H 3.877905 3.388269 2.142724 1.081933 2.162768 32 H 3.403035 2.151456 1.082572 2.140807 3.411542 33 H 2.148739 1.083305 2.148584 3.383609 3.878536 34 H 1.082557 2.151750 3.403157 3.878937 3.410539 6 7 8 9 10 6 C 0.000000 7 H 1.082749 0.000000 8 C 2.489787 2.695000 0.000000 9 C 2.943859 2.634776 1.450387 0.000000 10 C 4.066987 3.534052 2.491035 1.414883 0.000000 11 C 4.963298 4.233215 3.754367 2.425296 1.382644 12 C 5.017990 4.253618 4.242031 2.791660 2.405327 13 C 4.193631 3.575020 3.750223 2.425424 2.796714 14 C 3.046152 2.668398 2.484058 1.414136 2.437176 15 H 2.762657 2.696535 2.692280 2.160535 3.415994 16 H 4.731389 4.157138 4.622038 3.407664 3.878924 17 H 5.982254 5.159468 5.325307 3.874938 3.384121 18 H 5.891100 5.118084 4.628058 3.407579 2.140008 19 H 4.487426 4.046594 2.705106 2.162228 1.082242 20 C 3.734050 3.997739 1.454357 2.512748 2.972994 21 C 4.122146 4.534033 2.491015 3.721692 4.103447 22 C 5.501523 5.891686 3.757088 4.869283 5.013787 23 C 6.377182 6.676468 4.247958 5.125585 5.075563 24 C 6.154633 6.349454 3.758231 4.357005 4.245699 25 C 4.965240 5.109991 2.493603 3.005187 3.083471 26 H 5.156890 5.191678 2.704977 2.748314 2.783630 27 H 7.088113 7.232123 4.631016 5.029525 4.782503 28 H 7.431768 7.737109 5.331246 6.181516 6.043562 29 H 6.062888 6.503947 4.629258 5.796662 5.941627 30 H 3.611494 4.118687 2.699545 3.991273 4.511686 31 H 3.416406 4.308953 2.712941 4.062631 5.177640 32 H 3.878658 4.961129 4.637789 5.838427 7.081693 33 H 3.383432 4.281766 5.333212 6.167774 7.388227 34 H 2.140448 2.472373 4.627912 4.958864 5.991380 11 12 13 14 15 11 C 0.000000 12 C 1.395351 0.000000 13 C 2.424189 1.395000 0.000000 14 C 2.795818 2.404660 1.382744 0.000000 15 H 3.877950 3.389375 2.144318 1.082560 0.000000 16 H 3.403184 2.151896 1.082539 2.140484 2.471978 17 H 2.149072 1.083278 2.148312 3.383345 4.281406 18 H 1.082534 2.152200 3.403123 3.878037 4.960327 19 H 2.143370 3.389280 3.878547 3.416366 4.308561 20 C 4.334551 5.126258 4.891050 3.748767 4.036818 21 C 5.482520 6.360261 6.141288 4.953860 5.147116 22 C 6.346212 7.355340 7.274598 6.156955 6.404232 23 C 6.298419 7.353024 7.398762 6.408944 6.749813 24 C 5.361137 6.347892 6.429405 5.558794 5.971890 25 C 4.267787 5.134848 5.096584 4.179446 4.601476 26 H 3.743186 4.463993 4.444694 3.704063 4.194131 27 H 5.717117 6.685371 6.865759 6.139684 6.595432 28 H 7.208969 8.309288 8.419833 7.466800 7.817139 29 H 7.272078 8.303891 8.219577 7.076537 7.281787 30 H 5.870765 6.665018 6.349042 5.114025 5.204498 31 H 6.434644 6.777130 5.993869 4.619283 4.201337 32 H 8.240320 8.369557 7.377787 6.043487 5.343378 33 H 8.328783 8.258727 7.221360 6.083575 5.369339 34 H 6.673907 6.511227 5.609917 4.736427 4.277912 16 17 18 19 20 16 H 0.000000 17 H 2.473394 0.000000 18 H 4.294237 2.474412 0.000000 19 H 4.960915 4.281317 2.470207 0.000000 20 C 5.829315 6.182490 4.994242 2.683225 0.000000 21 C 7.075810 7.414456 6.042615 3.592551 1.414930 22 C 8.240683 8.372130 6.750641 4.310025 2.427096 23 C 8.373079 8.309641 6.600948 4.339316 2.793605 24 C 7.379601 7.263755 5.688214 3.652373 2.426425 25 C 6.040052 6.106556 4.784345 2.725423 1.415159 26 H 5.338184 5.378149 4.302823 2.726737 2.161762 27 H 7.782195 7.511120 5.936916 4.229633 3.408509 28 H 9.397804 9.230719 7.416133 5.247920 3.876893 29 H 9.182742 9.320543 7.638531 5.193147 3.409296 30 H 7.236862 7.725160 6.476985 4.087414 2.160791 31 H 6.614248 7.844980 7.313817 5.236349 2.775216 32 H 7.778652 9.391548 9.181146 7.246049 5.055250 33 H 7.465512 9.171192 9.273003 7.707527 6.202641 34 H 5.854314 7.314762 7.557628 6.440394 5.812363 21 22 23 24 25 21 C 0.000000 22 C 1.382872 0.000000 23 C 2.404596 1.394786 0.000000 24 C 2.795147 2.423585 1.395197 0.000000 25 C 2.436395 2.796240 2.405422 1.382753 0.000000 26 H 3.415718 3.878060 3.389145 2.143206 1.082164 27 H 3.877394 3.402476 2.151829 1.082545 2.140242 28 H 3.383392 2.148250 1.083288 2.149069 3.384272 29 H 2.140841 1.082545 2.151460 3.402492 3.878395 30 H 1.082209 2.143501 3.388524 3.876834 3.415034 31 H 2.780253 3.751181 4.498171 4.499631 3.762482 32 H 4.786844 5.730556 6.722590 6.920386 6.193727 33 H 6.060335 7.231630 8.341650 8.457493 7.501900 34 H 5.968752 7.301356 8.328988 8.237707 7.090297 26 27 28 29 30 26 H 0.000000 27 H 2.470166 0.000000 28 H 4.281195 2.474096 0.000000 29 H 4.960373 4.293427 2.472994 0.000000 30 H 4.307932 4.959247 4.280565 2.471331 0.000000 31 H 4.265906 5.403177 5.412152 4.295038 2.689353 32 H 6.664041 7.849246 7.550203 5.935201 4.203839 33 H 7.858793 9.441555 9.265234 7.433962 5.251317 34 H 7.291602 9.199138 9.347258 7.672177 5.223279 31 32 33 34 31 H 0.000000 32 H 2.470772 0.000000 33 H 4.280143 2.472824 0.000000 34 H 4.960350 4.293491 2.473246 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086263 -1.956408 -0.720991 2 6 0 -2.825406 -3.164457 -0.073336 3 6 0 -1.641231 -3.347128 0.641374 4 6 0 -0.702885 -2.332981 0.692897 5 6 0 -0.953637 -1.092425 0.055022 6 6 0 -2.174162 -0.920640 -0.642532 7 1 0 -2.355530 0.009818 -1.165695 8 6 0 0.011059 -0.005744 0.123507 9 6 0 -0.457455 1.365407 0.059758 10 6 0 0.255666 2.340516 -0.676797 11 6 0 -0.215179 3.638419 -0.750659 12 6 0 -1.374586 3.999247 -0.063212 13 6 0 -2.080101 3.056347 0.684594 14 6 0 -1.642416 1.745539 0.731432 15 1 0 -2.169214 1.013457 1.330161 16 1 0 -2.966953 3.351073 1.230964 17 1 0 -1.730406 5.021339 -0.110243 18 1 0 0.313957 4.372928 -1.344285 19 1 0 1.139857 2.047787 -1.227945 20 6 0 1.437041 -0.285282 0.063629 21 6 0 1.918751 -1.410680 -0.645922 22 6 0 3.276819 -1.660584 -0.720308 23 6 0 4.175489 -0.823990 -0.058544 24 6 0 3.719665 0.281575 0.660152 25 6 0 2.367529 0.567694 0.703395 26 1 0 2.005761 1.410422 1.277862 27 1 0 4.423874 0.914663 1.184741 28 1 0 5.237346 -1.033129 -0.105808 29 1 0 3.642368 -2.502129 -1.294834 30 1 0 1.217611 -2.038606 -1.180044 31 1 0 0.201086 -2.454949 1.274739 32 1 0 -1.460489 -4.279981 1.160103 33 1 0 -3.550985 -3.967325 -0.123225 34 1 0 -4.000476 -1.831921 -1.287250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4023072 0.3960637 0.2144762 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1265.5904241292 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.12D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 7.09D-07 NBFU= 599 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.725069 -0.001585 -0.001159 0.688674 Ang= -87.05 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999927 0.001950 -0.000913 -0.011891 Ang= 1.38 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -733.013646561 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329043 0.000267040 0.000202897 2 6 -0.000505736 0.000087510 -0.000025359 3 6 0.000617431 -0.000375296 -0.000160014 4 6 0.000194545 -0.000113729 -0.002962070 5 6 0.003914490 0.006183055 -0.002671100 6 6 0.001573278 -0.000402253 0.000737739 7 1 -0.001277661 0.000117725 0.001221932 8 6 -0.000376884 -0.016908796 0.001902821 9 6 0.001240730 0.004793925 0.003880124 10 6 -0.000548841 0.001044222 0.000334038 11 6 -0.000181890 0.000095844 0.000349885 12 6 -0.000010640 0.000129150 -0.000403986 13 6 -0.000257107 -0.000135886 0.000200133 14 6 0.001267107 0.000403881 -0.000460360 15 1 0.000006712 -0.000122624 -0.000949859 16 1 -0.000050027 -0.000097853 0.000018495 17 1 0.000047013 -0.000022022 0.000005057 18 1 -0.000037647 -0.000039037 0.000036455 19 1 -0.000143503 0.000169629 -0.000916470 20 6 -0.005913772 0.004183197 -0.001637657 21 6 0.000107681 0.000473463 -0.000409657 22 6 -0.000624535 0.000153823 -0.000303080 23 6 0.000458771 0.000076513 0.000072944 24 6 -0.000128268 -0.000408619 -0.000720739 25 6 -0.001350667 0.000713044 0.001432075 26 1 0.000613821 0.000003582 0.000217922 27 1 -0.000027609 -0.000115726 -0.000100128 28 1 0.000003326 0.000124109 -0.000000455 29 1 -0.000135443 -0.000009329 -0.000041477 30 1 0.001033915 0.000088875 0.000556819 31 1 -0.000162822 -0.000242893 0.000689744 32 1 0.000185792 -0.000064405 -0.000032240 33 1 0.000026679 -0.000045775 0.000024214 34 1 0.000112720 -0.000004343 -0.000088643 ------------------------------------------------------------------- Cartesian Forces: Max 0.016908796 RMS 0.002159699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006162079 RMS 0.001141829 Search for a local minimum. Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 9 8 10 7 ITU= 0 -1 -1 0 0 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78780. Iteration 1 RMS(Cart)= 0.04909889 RMS(Int)= 0.00056297 Iteration 2 RMS(Cart)= 0.00167680 RMS(Int)= 0.00004868 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00004868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63675 -0.00055 -0.00142 0.00000 -0.00141 2.63534 R2 2.61227 -0.00012 -0.00034 0.00000 -0.00034 2.61193 R3 2.04574 -0.00005 -0.00015 0.00000 -0.00015 2.04558 R4 2.63646 -0.00040 -0.00076 0.00000 -0.00076 2.63569 R5 2.04715 -0.00001 -0.00020 0.00000 -0.00020 2.04695 R6 2.61278 -0.00058 -0.00120 0.00000 -0.00120 2.61157 R7 2.04576 -0.00007 -0.00019 0.00000 -0.00019 2.04557 R8 2.67831 -0.00204 -0.00622 0.00000 -0.00622 2.67209 R9 2.04456 0.00001 -0.00099 0.00000 -0.00099 2.04356 R10 2.67633 -0.00062 -0.00248 0.00000 -0.00248 2.67385 R11 2.74902 -0.00611 -0.02705 0.00000 -0.02705 2.72196 R12 2.04610 -0.00124 -0.00330 0.00000 -0.00330 2.04279 R13 2.74083 -0.00213 -0.01171 0.00000 -0.01171 2.72912 R14 2.74834 -0.00616 -0.02335 0.00000 -0.02335 2.72499 R15 2.67374 -0.00045 -0.00005 0.00000 -0.00005 2.67369 R16 2.67233 0.00053 0.00157 0.00000 0.00157 2.67390 R17 2.61282 -0.00008 -0.00023 0.00000 -0.00023 2.61259 R18 2.04514 -0.00062 -0.00204 0.00000 -0.00204 2.04310 R19 2.63683 -0.00041 -0.00178 0.00000 -0.00178 2.63505 R20 2.04569 -0.00002 -0.00005 0.00000 -0.00005 2.04565 R21 2.63617 -0.00053 -0.00061 0.00000 -0.00061 2.63556 R22 2.04710 -0.00001 -0.00012 0.00000 -0.00012 2.04698 R23 2.61301 -0.00012 -0.00053 0.00000 -0.00053 2.61248 R24 2.04570 -0.00003 -0.00011 0.00000 -0.00011 2.04560 R25 2.04574 -0.00058 -0.00277 0.00000 -0.00277 2.04298 R26 2.67383 -0.00013 -0.00122 0.00000 -0.00122 2.67261 R27 2.67426 -0.00056 -0.00106 0.00000 -0.00106 2.67321 R28 2.61325 -0.00041 -0.00093 0.00000 -0.00093 2.61232 R29 2.04508 -0.00068 -0.00151 0.00000 -0.00151 2.04356 R30 2.63576 0.00005 0.00005 0.00000 0.00005 2.63582 R31 2.04571 -0.00004 -0.00013 0.00000 -0.00013 2.04558 R32 2.63654 -0.00040 -0.00131 0.00000 -0.00131 2.63523 R33 2.04712 -0.00001 -0.00015 0.00000 -0.00015 2.04696 R34 2.61302 -0.00049 -0.00044 0.00000 -0.00044 2.61259 R35 2.04571 -0.00004 -0.00008 0.00000 -0.00008 2.04563 R36 2.04499 -0.00022 -0.00178 0.00000 -0.00178 2.04321 A1 2.09326 0.00028 0.00208 0.00000 0.00208 2.09535 A2 2.09467 -0.00000 0.00135 0.00000 0.00135 2.09601 A3 2.09525 -0.00028 -0.00344 0.00000 -0.00344 2.09181 A4 2.10578 -0.00079 -0.00645 0.00000 -0.00645 2.09933 A5 2.08871 0.00040 0.00324 0.00000 0.00324 2.09195 A6 2.08869 0.00039 0.00321 0.00000 0.00321 2.09190 A7 2.09335 0.00011 0.00248 0.00000 0.00248 2.09582 A8 2.09439 0.00011 0.00160 0.00000 0.00160 2.09599 A9 2.09542 -0.00022 -0.00406 0.00000 -0.00406 2.09136 A10 2.10039 0.00076 0.00433 0.00000 0.00434 2.10472 A11 2.09947 -0.00098 -0.01121 0.00000 -0.01120 2.08828 A12 2.08120 0.00024 0.00753 0.00000 0.00754 2.08874 A13 2.07181 -0.00046 -0.00599 0.00000 -0.00597 2.06584 A14 2.11220 -0.00323 -0.00610 0.00000 -0.00607 2.10612 A15 2.09911 0.00369 0.01203 0.00000 0.01205 2.11117 A16 2.10099 0.00011 0.00380 0.00000 0.00381 2.10480 A17 2.10127 -0.00135 -0.01390 0.00000 -0.01390 2.08737 A18 2.07896 0.00124 0.01062 0.00000 0.01062 2.08958 A19 2.08278 0.00342 0.01601 0.00000 0.01633 2.09912 A20 2.09982 -0.00236 -0.01087 0.00000 -0.01053 2.08929 A21 2.09050 -0.00042 0.00237 0.00000 0.00270 2.09320 A22 2.10784 0.00054 -0.00239 0.00000 -0.00239 2.10545 A23 2.09893 0.00096 0.01340 0.00000 0.01340 2.11233 A24 2.07640 -0.00150 -0.01100 0.00000 -0.01100 2.06540 A25 2.09799 0.00071 0.00702 0.00000 0.00702 2.10501 A26 2.08344 0.00036 0.00574 0.00000 0.00574 2.08918 A27 2.10009 -0.00108 -0.01258 0.00000 -0.01258 2.08751 A28 2.09368 0.00044 0.00160 0.00000 0.00161 2.09529 A29 2.09412 -0.00025 -0.00242 0.00000 -0.00242 2.09171 A30 2.09538 -0.00019 0.00079 0.00000 0.00079 2.09617 A31 2.10545 -0.00063 -0.00551 0.00000 -0.00550 2.09995 A32 2.08923 0.00026 0.00239 0.00000 0.00238 2.09162 A33 2.08850 0.00037 0.00312 0.00000 0.00312 2.09162 A34 2.09304 0.00007 0.00235 0.00000 0.00235 2.09539 A35 2.09539 -0.00003 0.00055 0.00000 0.00055 2.09594 A36 2.09475 -0.00004 -0.00291 0.00000 -0.00291 2.09184 A37 2.09899 0.00091 0.00581 0.00000 0.00581 2.10480 A38 2.08136 0.00033 0.00850 0.00000 0.00850 2.08986 A39 2.10107 -0.00123 -0.01409 0.00000 -0.01408 2.08699 A40 2.10288 0.00222 0.00576 0.00000 0.00577 2.10865 A41 2.10624 -0.00156 0.00101 0.00000 0.00103 2.10727 A42 2.07403 -0.00066 -0.00682 0.00000 -0.00680 2.06723 A43 2.10024 0.00012 0.00378 0.00000 0.00378 2.10402 A44 2.08109 0.00091 0.00839 0.00000 0.00840 2.08948 A45 2.10001 -0.00104 -0.01173 0.00000 -0.01172 2.08829 A46 2.09305 0.00036 0.00214 0.00000 0.00215 2.09520 A47 2.09514 -0.00032 -0.00329 0.00000 -0.00329 2.09186 A48 2.09498 -0.00004 0.00114 0.00000 0.00114 2.09612 A49 2.10504 -0.00051 -0.00480 0.00000 -0.00479 2.10024 A50 2.08870 0.00033 0.00275 0.00000 0.00275 2.09145 A51 2.08944 0.00018 0.00204 0.00000 0.00204 2.09148 A52 2.09387 -0.00003 0.00139 0.00000 0.00139 2.09527 A53 2.09498 0.00007 0.00129 0.00000 0.00129 2.09627 A54 2.09433 -0.00003 -0.00271 0.00000 -0.00271 2.09162 A55 2.09913 0.00074 0.00474 0.00000 0.00475 2.10388 A56 2.08238 0.00026 0.00724 0.00000 0.00724 2.08962 A57 2.09976 -0.00098 -0.01149 0.00000 -0.01149 2.08827 D1 -0.01503 -0.00001 -0.00009 0.00000 -0.00009 -0.01512 D2 3.12302 0.00014 0.00605 0.00000 0.00605 3.12908 D3 3.12272 -0.00011 -0.00229 0.00000 -0.00228 3.12043 D4 -0.02241 0.00005 0.00385 0.00000 0.00386 -0.01855 D5 0.03689 -0.00017 -0.01245 0.00000 -0.01244 0.02445 D6 3.11062 -0.00008 -0.00233 0.00000 -0.00229 3.10832 D7 -3.10086 -0.00007 -0.01027 0.00000 -0.01027 -3.11113 D8 -0.02713 0.00002 -0.00014 0.00000 -0.00012 -0.02725 D9 -0.01954 0.00020 0.00729 0.00000 0.00729 -0.01225 D10 3.11538 0.00020 0.01041 0.00000 0.01041 3.12579 D11 3.12559 0.00004 0.00114 0.00000 0.00114 3.12674 D12 -0.02268 0.00004 0.00426 0.00000 0.00427 -0.01841 D13 0.03180 -0.00016 -0.00163 0.00000 -0.00163 0.03018 D14 3.10290 0.00025 0.01088 0.00000 0.01090 3.11381 D15 -3.10311 -0.00016 -0.00476 0.00000 -0.00477 -3.10788 D16 -0.03201 0.00024 0.00774 0.00000 0.00776 -0.02424 D17 -0.01010 -0.00002 -0.01058 0.00000 -0.01058 -0.02068 D18 3.11892 0.00039 0.01314 0.00000 0.01318 3.13209 D19 -3.08193 -0.00037 -0.02237 0.00000 -0.02237 -3.10430 D20 0.04708 0.00004 0.00134 0.00000 0.00139 0.04847 D21 -0.02443 0.00019 0.01771 0.00000 0.01771 -0.00672 D22 -3.09902 0.00020 0.00848 0.00000 0.00850 -3.09052 D23 3.12964 -0.00016 -0.00601 0.00000 -0.00598 3.12366 D24 0.05505 -0.00015 -0.01524 0.00000 -0.01520 0.03985 D25 -2.63136 0.00263 0.06025 0.00000 0.06025 -2.57110 D26 0.66264 -0.00213 -0.03179 0.00000 -0.03178 0.63086 D27 0.49747 0.00302 0.08451 0.00000 0.08450 0.58196 D28 -2.49172 -0.00174 -0.00753 0.00000 -0.00753 -2.49926 D29 -2.44369 -0.00240 -0.05112 0.00000 -0.05102 -2.49470 D30 0.69280 -0.00211 -0.04461 0.00000 -0.04451 0.64829 D31 0.54633 0.00215 0.04015 0.00000 0.04006 0.58639 D32 -2.60037 0.00245 0.04666 0.00000 0.04656 -2.55381 D33 0.51342 0.00253 0.03829 0.00000 0.03839 0.55181 D34 -2.63733 0.00277 0.05720 0.00000 0.05729 -2.58004 D35 -2.47510 -0.00258 -0.05444 0.00000 -0.05452 -2.52962 D36 0.65734 -0.00234 -0.03552 0.00000 -0.03563 0.62171 D37 3.12008 0.00006 0.00785 0.00000 0.00786 3.12794 D38 0.04031 0.00014 0.00484 0.00000 0.00486 0.04517 D39 -0.01648 -0.00024 0.00146 0.00000 0.00146 -0.01501 D40 -3.09624 -0.00016 -0.00155 0.00000 -0.00155 -3.09778 D41 3.12739 0.00003 -0.00102 0.00000 -0.00102 3.12637 D42 0.04936 -0.00016 -0.00477 0.00000 -0.00476 0.04459 D43 -0.01922 0.00032 0.00536 0.00000 0.00536 -0.01385 D44 -3.09725 0.00013 0.00161 0.00000 0.00162 -3.09563 D45 0.03483 0.00006 -0.00616 0.00000 -0.00616 0.02867 D46 -3.10321 0.00009 -0.00251 0.00000 -0.00251 -3.10571 D47 3.11400 0.00004 -0.00251 0.00000 -0.00250 3.11150 D48 -0.02404 0.00006 0.00114 0.00000 0.00115 -0.02289 D49 -0.01794 0.00005 0.00431 0.00000 0.00431 -0.01363 D50 3.12339 0.00005 0.00454 0.00000 0.00455 3.12794 D51 3.12010 0.00003 0.00064 0.00000 0.00064 3.12074 D52 -0.02175 0.00002 0.00087 0.00000 0.00088 -0.02088 D53 -0.01784 0.00005 0.00263 0.00000 0.00263 -0.01520 D54 3.11940 0.00002 0.00018 0.00000 0.00019 3.11959 D55 3.12401 0.00006 0.00239 0.00000 0.00240 3.12641 D56 -0.02193 0.00003 -0.00005 0.00000 -0.00005 -0.02198 D57 0.03618 -0.00022 -0.00732 0.00000 -0.00732 0.02886 D58 3.11349 0.00003 -0.00276 0.00000 -0.00275 3.11074 D59 -3.10106 -0.00019 -0.00489 0.00000 -0.00489 -3.10595 D60 -0.02375 0.00006 -0.00033 0.00000 -0.00032 -0.02408 D61 3.12195 -0.00000 0.01000 0.00000 0.01000 3.13195 D62 0.04551 0.00001 0.00184 0.00000 0.00185 0.04736 D63 -0.01065 -0.00023 -0.00850 0.00000 -0.00851 -0.01916 D64 -3.08710 -0.00022 -0.01667 0.00000 -0.01666 -3.10376 D65 3.12250 0.00023 0.00041 0.00000 0.00040 3.12290 D66 0.04708 -0.00010 -0.00839 0.00000 -0.00839 0.03870 D67 -0.02810 0.00048 0.01891 0.00000 0.01892 -0.00918 D68 -3.10351 0.00015 0.01011 0.00000 0.01013 -3.09338 D69 0.03501 -0.00007 -0.00468 0.00000 -0.00469 0.03032 D70 -3.10217 0.00000 -0.00357 0.00000 -0.00357 -3.10575 D71 3.11074 -0.00001 0.00420 0.00000 0.00421 3.11495 D72 -0.02644 0.00006 0.00531 0.00000 0.00532 -0.02112 D73 -0.02119 0.00013 0.00797 0.00000 0.00798 -0.01321 D74 3.12373 0.00007 0.00210 0.00000 0.00211 3.12584 D75 3.11599 0.00006 0.00685 0.00000 0.00685 3.12285 D76 -0.02227 -0.00000 0.00098 0.00000 0.00098 -0.02129 D77 -0.01763 0.00013 0.00252 0.00000 0.00252 -0.01511 D78 3.12275 -0.00000 -0.00428 0.00000 -0.00427 3.11848 D79 3.12063 0.00019 0.00839 0.00000 0.00839 3.12902 D80 -0.02218 0.00006 0.00159 0.00000 0.00160 -0.02058 D81 0.04212 -0.00043 -0.01597 0.00000 -0.01596 0.02616 D82 3.11687 -0.00004 -0.00648 0.00000 -0.00647 3.11040 D83 -3.09826 -0.00029 -0.00919 0.00000 -0.00919 -3.10745 D84 -0.02351 0.00010 0.00029 0.00000 0.00031 -0.02320 Item Value Threshold Converged? Maximum Force 0.006162 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.159443 0.001800 NO RMS Displacement 0.049618 0.001200 NO Predicted change in Energy=-7.707671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262268 -0.662713 0.028766 2 6 0 0.210620 -0.031991 1.271474 3 6 0 1.334184 0.623460 1.774778 4 6 0 2.510318 0.638466 1.049269 5 6 0 2.579241 0.024166 -0.222465 6 6 0 1.424310 -0.625417 -0.718679 7 1 0 1.466091 -1.142891 -1.666854 8 6 0 3.800885 0.048879 -0.985178 9 6 0 3.757518 0.097617 -2.427893 10 6 0 4.706254 -0.611213 -3.202028 11 6 0 4.654504 -0.577181 -4.583162 12 6 0 3.682342 0.187615 -5.226874 13 6 0 2.747825 0.908641 -4.483954 14 6 0 2.770158 0.853796 -3.102760 15 1 0 2.060464 1.438264 -2.533988 16 1 0 2.007505 1.517314 -4.987157 17 1 0 3.652833 0.221906 -6.309142 18 1 0 5.366059 -1.150795 -5.163231 19 1 0 5.445163 -1.228541 -2.710268 20 6 0 5.069246 -0.050714 -0.306424 21 6 0 5.194736 -0.796036 0.888962 22 6 0 6.415819 -0.897236 1.529033 23 6 0 7.529844 -0.232002 1.017256 24 6 0 7.423835 0.524937 -0.149124 25 6 0 6.214882 0.605004 -0.814994 26 1 0 6.132601 1.217000 -1.702538 27 1 0 8.285552 1.057103 -0.531291 28 1 0 8.481604 -0.301800 1.529720 29 1 0 6.506412 -1.497851 2.425029 30 1 0 4.340967 -1.334347 1.277217 31 1 0 3.369499 1.170601 1.434082 32 1 0 1.286326 1.124518 2.733107 33 1 0 -0.705269 -0.053271 1.849418 34 1 0 -0.605514 -1.187235 -0.350161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394561 0.000000 3 C 2.419049 1.394749 0.000000 4 C 2.790739 2.405722 1.381984 0.000000 5 C 2.429667 2.800959 2.428641 1.414009 0.000000 6 C 1.382175 2.405391 2.790186 2.429496 1.414939 7 H 2.134219 3.382910 3.870688 3.411886 2.165037 8 C 3.749167 4.241346 3.745946 2.480352 1.440401 9 C 4.339361 5.126656 4.879703 3.733454 2.501529 10 C 5.494515 6.368551 6.137089 4.945437 3.715600 11 C 6.369374 7.370352 7.272514 6.148138 4.866622 12 C 6.327853 7.370862 7.397766 6.400537 5.127150 13 C 5.386260 6.359808 6.422728 5.544904 4.355573 14 C 4.289029 5.144878 5.089739 4.165720 3.003471 15 H 3.770321 4.479410 4.444868 3.698888 2.758975 16 H 5.740893 6.693251 6.853911 6.120754 5.025800 17 H 7.242069 8.329408 8.419450 7.458222 6.183797 18 H 7.296831 8.320799 8.218270 7.067663 5.792932 19 H 5.889387 6.684792 6.359693 5.121831 3.996492 20 C 4.857359 5.108460 4.328580 2.976741 2.492546 21 C 5.008687 5.056826 4.207552 3.047883 2.957839 22 C 6.338138 6.270525 5.309983 4.223919 4.316950 23 C 7.347128 7.326369 6.300148 5.094545 5.109893 24 C 7.261557 7.372838 6.387093 5.058823 4.870960 25 C 6.144318 6.388292 5.525258 4.147335 3.729122 26 H 6.402464 6.743485 5.955571 4.585638 4.029869 27 H 8.224629 8.345095 7.336724 6.002229 5.807264 28 H 8.363050 8.279412 7.211226 6.063925 6.165573 29 H 6.740094 6.566310 5.628031 4.735539 4.974779 30 H 4.318044 4.330811 3.622336 2.700968 2.682961 31 H 3.871800 3.383960 2.134934 1.081407 2.164017 32 H 3.399462 2.151982 1.082471 2.137689 3.408490 33 H 2.149958 1.083201 2.150093 3.385076 3.884160 34 H 1.082476 2.151827 3.399471 3.872983 3.409760 6 7 8 9 10 6 C 0.000000 7 H 1.081000 0.000000 8 C 2.484714 2.708553 0.000000 9 C 2.981283 2.714531 1.444189 0.000000 10 C 4.115626 3.624651 2.483916 1.414858 0.000000 11 C 5.036934 4.357849 3.750480 2.430045 1.382522 12 C 5.107206 4.399518 4.245620 2.801437 2.405520 13 C 4.275784 3.713176 3.753607 2.429944 2.790830 14 C 3.111787 2.783734 2.488864 1.414968 2.429933 15 H 2.821137 2.787034 2.712613 2.165314 3.412746 16 H 4.811582 4.288849 4.624754 3.409974 3.873055 17 H 6.077627 5.309929 5.328833 3.884650 3.384958 18 H 5.963846 5.237792 4.620078 3.409987 2.138413 19 H 4.527411 4.114494 2.703958 2.164850 1.081161 20 C 3.712923 4.003292 1.442001 2.498652 2.971606 21 C 4.102405 4.533795 2.483768 3.723673 4.124194 22 C 5.480990 5.896935 3.748902 4.869657 5.038587 23 C 6.359701 6.693524 4.241907 5.119389 5.091053 24 C 6.135309 6.370233 3.748518 4.337888 4.242206 25 C 4.946998 5.131453 2.483066 2.982871 3.074585 26 H 5.150775 5.229405 2.704813 2.724001 2.761395 27 H 7.067010 7.254965 4.618957 5.002080 4.767336 28 H 7.413867 7.755188 5.325112 6.175696 6.061224 29 H 6.039189 6.501872 4.619714 5.801102 5.974150 30 H 3.604590 4.119360 2.706184 4.014819 4.551922 31 H 3.412304 4.311730 2.701328 4.026998 5.143471 32 H 3.872484 4.953091 4.615804 5.813539 7.066434 33 H 3.384904 4.273903 5.324546 6.183415 7.423812 34 H 2.138137 2.455035 4.620344 5.000387 6.056387 11 12 13 14 15 11 C 0.000000 12 C 1.394409 0.000000 13 C 2.419283 1.394679 0.000000 14 C 2.791065 2.405772 1.382464 0.000000 15 H 3.871714 3.383230 2.134323 1.081096 0.000000 16 H 3.399518 2.151893 1.082483 2.138422 2.455014 17 H 2.149626 1.083213 2.149873 3.385157 4.273986 18 H 1.082509 2.151812 3.399683 3.873323 4.954100 19 H 2.134747 3.383245 3.871582 3.412599 4.312669 20 C 4.328933 5.117727 4.874538 3.731413 4.028880 21 C 5.503080 6.376391 6.145041 4.953218 5.150956 22 C 6.368955 7.368248 7.271271 6.149021 6.397798 23 C 6.304872 7.346326 7.377810 6.388122 6.731660 24 C 5.342710 6.316336 6.387727 5.521669 5.940328 25 C 4.246343 5.104180 5.057069 4.142691 4.572576 26 H 3.701601 4.414108 4.391819 3.660405 4.162039 27 H 5.680938 6.632801 6.805293 6.088790 6.550405 28 H 7.217330 8.302048 8.396765 7.444185 7.795677 29 H 7.306978 8.328733 8.225097 7.074340 7.278673 30 H 5.917402 6.712180 6.384371 5.141946 5.235776 31 H 6.396343 6.740362 5.956363 4.587212 4.186980 32 H 8.232143 8.365404 7.366719 6.027635 5.332918 33 H 8.389262 8.329650 7.277413 6.117632 5.393348 34 H 6.779251 6.637640 5.720650 4.810174 4.332411 16 17 18 19 20 16 H 0.000000 17 H 2.476455 0.000000 18 H 4.292982 2.476402 0.000000 19 H 4.953932 4.274125 2.455469 0.000000 20 C 5.808807 6.173587 4.988672 2.703157 0.000000 21 C 7.073811 7.431445 6.065002 3.633763 1.414284 22 C 8.229460 8.385914 6.778841 4.361606 2.428736 23 C 8.343220 8.301407 6.612455 4.385592 2.799917 24 C 7.329939 7.228977 5.673076 3.680936 2.429034 25 C 5.995104 6.074251 4.765553 2.747075 1.414599 26 H 5.281603 5.325436 4.262680 2.732904 2.164938 27 H 7.712355 7.452732 5.903653 4.247343 3.409171 28 H 9.364444 9.221662 7.431218 5.296822 3.883124 29 H 9.179972 9.348060 7.681311 5.250719 3.408883 30 H 7.267696 7.774851 6.524100 4.138899 2.164723 31 H 6.573245 7.806269 7.273216 5.219187 2.722153 32 H 7.763817 9.390279 9.174608 7.243145 4.993036 33 H 7.520947 9.253696 9.340387 7.745954 6.163821 34 H 5.970275 7.458462 7.669854 6.494806 5.787616 21 22 23 24 25 21 C 0.000000 22 C 1.382380 0.000000 23 C 2.405686 1.394814 0.000000 24 C 2.791322 2.419687 1.394503 0.000000 25 C 2.430448 2.791338 2.405587 1.382521 0.000000 26 H 3.412884 3.872113 3.383663 2.135259 1.081223 27 H 3.873550 3.400041 2.151948 1.082500 2.138354 28 H 3.385017 2.149887 1.083207 2.149624 3.384968 29 H 2.138350 1.082476 2.152118 3.399941 3.873595 30 H 1.081408 2.135296 3.384034 3.872398 3.413208 31 H 2.737938 3.683074 4.410160 4.400121 3.670756 32 H 4.729172 5.643491 6.615574 6.807039 6.095046 33 H 6.023639 7.178079 8.278981 8.391116 7.444522 34 H 5.944019 7.274241 8.304598 8.212332 7.067248 26 27 28 29 30 26 H 0.000000 27 H 2.456132 0.000000 28 H 4.274582 2.476452 0.000000 29 H 4.954489 4.293362 2.476590 0.000000 30 H 4.312571 4.954744 4.274902 2.456289 0.000000 31 H 4.180344 5.295578 5.320783 4.235898 2.691304 32 H 6.570379 7.723342 7.433341 5.849875 4.182877 33 H 7.809382 9.366726 9.195793 7.377430 5.237658 34 H 7.280898 9.171746 9.321677 7.640527 5.209383 31 32 33 34 31 H 0.000000 32 H 2.455443 0.000000 33 H 4.274821 2.476800 0.000000 34 H 4.954154 4.292994 2.476686 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808179 -3.198303 -0.715753 2 6 0 3.003361 -2.996177 -0.026199 3 6 0 3.213452 -1.815513 0.685995 4 6 0 2.242085 -0.832589 0.699641 5 6 0 1.014080 -1.025022 0.025553 6 6 0 0.817699 -2.234886 -0.681351 7 1 0 -0.093242 -2.385356 -1.243585 8 6 0 -0.004141 -0.006464 0.048387 9 6 0 -1.400908 -0.372736 0.024502 10 6 0 -2.338396 0.406570 -0.693565 11 6 0 -3.672717 0.046465 -0.729336 12 6 0 -4.112571 -1.074426 -0.026123 13 6 0 -3.209175 -1.847337 0.702996 14 6 0 -1.867315 -1.515044 0.717128 15 1 0 -1.178329 -2.102451 1.307907 16 1 0 -3.557882 -2.704863 1.264086 17 1 0 -5.160956 -1.346155 -0.046218 18 1 0 -4.373571 0.632733 -1.309783 19 1 0 -2.000152 1.260510 -1.263904 20 6 0 0.375576 1.384348 0.019699 21 6 0 1.542054 1.803017 -0.661658 22 6 0 1.894810 3.139209 -0.695249 23 6 0 1.118452 4.083568 -0.023713 24 6 0 -0.024650 3.689887 0.671247 25 6 0 -0.404372 2.360587 0.682821 26 1 0 -1.275337 2.058020 1.247547 27 1 0 -0.612569 4.422725 1.208935 28 1 0 1.406235 5.127717 -0.040157 29 1 0 2.771661 3.451308 -1.247951 30 1 0 2.134368 1.079523 -1.204947 31 1 0 2.401399 0.069017 1.275112 32 1 0 4.136327 -1.668043 1.232162 33 1 0 3.772816 -3.758332 -0.045762 34 1 0 1.656214 -4.107274 -1.283586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4025630 0.3975028 0.2151228 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1267.1008347952 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.08D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 5.88D-07 NBFU= 599 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999973 -0.000097 -0.000412 0.007394 Ang= -0.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.730141 0.001240 0.000915 -0.683294 Ang= 86.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -733.014732033 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083228 -0.000207007 0.000088122 2 6 0.000316924 0.000069577 0.000042713 3 6 -0.000318421 -0.000010488 0.000546588 4 6 -0.000304097 0.000669918 0.000782537 5 6 -0.003314795 0.001361956 0.001235836 6 6 -0.000467821 0.001024817 -0.000889497 7 1 0.000421341 0.000099162 -0.000674853 8 6 0.000822172 -0.006464310 -0.001308197 9 6 0.000327096 0.001657204 -0.002211357 10 6 0.000510090 0.000318276 -0.000359561 11 6 -0.000158309 -0.000256337 0.000024898 12 6 -0.000050420 0.000113270 0.000055236 13 6 0.000074171 0.000059865 -0.000025762 14 6 -0.000344348 -0.000402653 0.000391182 15 1 -0.000367213 -0.000026888 0.000908307 16 1 -0.000030358 -0.000020018 -0.000010891 17 1 0.000003221 0.000024445 0.000005869 18 1 -0.000009486 -0.000007278 -0.000021642 19 1 0.000106548 -0.000094654 0.000475941 20 6 0.001638679 0.002592748 0.001093718 21 6 0.000617272 -0.000501868 0.001013313 22 6 -0.000060086 -0.000112013 -0.000034370 23 6 -0.000147282 0.000046408 0.000122024 24 6 -0.000016341 0.000298330 -0.000300654 25 6 0.001030146 -0.000266136 -0.000048382 26 1 -0.000432468 0.000101052 -0.000335116 27 1 0.000055913 -0.000035772 0.000044172 28 1 0.000025785 -0.000064212 -0.000034971 29 1 0.000056786 -0.000021975 0.000009400 30 1 -0.000045179 -0.000196603 -0.000358795 31 1 0.000245920 0.000235210 -0.000259866 32 1 -0.000112766 0.000084045 0.000004193 33 1 -0.000014981 0.000081538 -0.000033621 34 1 0.000025534 -0.000149609 0.000063484 ------------------------------------------------------------------- Cartesian Forces: Max 0.006464310 RMS 0.000925303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003482296 RMS 0.000655996 Search for a local minimum. Step number 11 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 9 8 10 7 11 ITU= 0 0 -1 -1 0 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00937 0.01256 0.01383 0.01495 Eigenvalues --- 0.01720 0.01776 0.01835 0.01910 0.01969 Eigenvalues --- 0.01994 0.02000 0.02030 0.02145 0.02177 Eigenvalues --- 0.02214 0.02278 0.02300 0.02304 0.02305 Eigenvalues --- 0.02306 0.02308 0.02308 0.02310 0.02311 Eigenvalues --- 0.02311 0.02312 0.02314 0.02428 0.02929 Eigenvalues --- 0.04269 0.12698 0.15969 0.15974 0.15982 Eigenvalues --- 0.15987 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16013 Eigenvalues --- 0.16104 0.21263 0.21969 0.21994 0.22001 Eigenvalues --- 0.22006 0.22024 0.22704 0.23413 0.23499 Eigenvalues --- 0.24865 0.24983 0.25369 0.27807 0.28870 Eigenvalues --- 0.32227 0.34885 0.35675 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35679 0.35683 0.35684 Eigenvalues --- 0.35684 0.36072 0.38355 0.38978 0.39179 Eigenvalues --- 0.39334 0.39373 0.39385 0.39399 0.39463 Eigenvalues --- 0.39496 0.40260 0.41369 0.43689 0.45103 Eigenvalues --- 0.45118 0.45156 0.46561 0.46648 0.47243 Eigenvalues --- 0.48432 0.48467 0.48481 0.48498 0.48634 Eigenvalues --- 0.48883 RFO step: Lambda=-6.82016941D-04 EMin= 4.20262129D-03 Quartic linear search produced a step of -0.00289. Iteration 1 RMS(Cart)= 0.03975592 RMS(Int)= 0.00038472 Iteration 2 RMS(Cart)= 0.00107700 RMS(Int)= 0.00011862 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00011862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63534 0.00045 -0.00000 0.00047 0.00047 2.63580 R2 2.61193 0.00018 -0.00000 0.00067 0.00067 2.61260 R3 2.04558 0.00003 -0.00000 0.00013 0.00013 2.04571 R4 2.63569 0.00009 -0.00000 -0.00014 -0.00014 2.63556 R5 2.04695 -0.00001 -0.00000 0.00005 0.00005 2.04700 R6 2.61157 0.00036 -0.00000 0.00119 0.00119 2.61277 R7 2.04557 0.00005 -0.00000 0.00015 0.00015 2.04573 R8 2.67209 0.00103 -0.00000 0.00277 0.00276 2.67485 R9 2.04356 0.00022 -0.00000 0.00007 0.00007 2.04363 R10 2.67385 -0.00017 -0.00000 0.00037 0.00036 2.67421 R11 2.72196 0.00348 -0.00002 0.02141 0.02139 2.74335 R12 2.04279 0.00056 -0.00000 0.00112 0.00112 2.04392 R13 2.72912 0.00081 -0.00001 0.00417 0.00416 2.73329 R14 2.72499 0.00282 -0.00002 0.01295 0.01294 2.73792 R15 2.67369 -0.00010 -0.00000 0.00065 0.00065 2.67434 R16 2.67390 -0.00066 0.00000 0.00104 0.00104 2.67494 R17 2.61259 0.00003 -0.00000 -0.00075 -0.00075 2.61184 R18 2.04310 0.00034 -0.00000 0.00073 0.00072 2.04382 R19 2.63505 0.00040 -0.00000 0.00129 0.00128 2.63634 R20 2.04565 0.00001 -0.00000 -0.00001 -0.00001 2.04564 R21 2.63556 0.00023 -0.00000 0.00036 0.00036 2.63592 R22 2.04698 -0.00001 -0.00000 0.00010 0.00010 2.04708 R23 2.61248 -0.00005 -0.00000 -0.00044 -0.00044 2.61203 R24 2.04560 0.00001 -0.00000 0.00003 0.00003 2.04563 R25 2.04298 0.00070 -0.00000 0.00059 0.00059 2.04357 R26 2.67261 0.00084 -0.00000 0.00251 0.00252 2.67513 R27 2.67321 0.00050 -0.00000 0.00115 0.00115 2.67435 R28 2.61232 -0.00003 -0.00000 0.00007 0.00008 2.61240 R29 2.04356 0.00000 -0.00000 -0.00024 -0.00024 2.04333 R30 2.63582 0.00016 0.00000 -0.00016 -0.00016 2.63566 R31 2.04558 0.00002 -0.00000 0.00006 0.00006 2.04564 R32 2.63523 0.00026 -0.00000 0.00088 0.00088 2.63611 R33 2.04696 0.00001 -0.00000 0.00011 0.00010 2.04707 R34 2.61259 -0.00014 -0.00000 -0.00050 -0.00050 2.61209 R35 2.04563 0.00001 -0.00000 0.00003 0.00003 2.04566 R36 2.04321 0.00037 -0.00000 0.00066 0.00066 2.04387 A1 2.09535 0.00003 0.00000 -0.00063 -0.00064 2.09471 A2 2.09601 -0.00002 0.00000 -0.00055 -0.00055 2.09546 A3 2.09181 -0.00001 -0.00000 0.00119 0.00119 2.09300 A4 2.09933 0.00041 -0.00001 0.00252 0.00251 2.10184 A5 2.09195 -0.00019 0.00000 -0.00121 -0.00120 2.09075 A6 2.09190 -0.00022 0.00000 -0.00131 -0.00131 2.09059 A7 2.09582 -0.00032 0.00000 -0.00146 -0.00146 2.09436 A8 2.09599 0.00007 0.00000 -0.00054 -0.00053 2.09546 A9 2.09136 0.00025 -0.00000 0.00199 0.00199 2.09335 A10 2.10472 -0.00023 0.00000 -0.00105 -0.00105 2.10368 A11 2.08828 0.00040 -0.00001 0.00373 0.00372 2.09200 A12 2.08874 -0.00018 0.00001 -0.00287 -0.00286 2.08587 A13 2.06584 0.00043 -0.00000 0.00173 0.00170 2.06754 A14 2.10612 0.00093 -0.00000 0.00237 0.00234 2.10846 A15 2.11117 -0.00135 0.00001 -0.00397 -0.00399 2.10718 A16 2.10480 -0.00032 0.00000 -0.00131 -0.00132 2.10348 A17 2.08737 0.00067 -0.00001 0.00502 0.00501 2.09238 A18 2.08958 -0.00036 0.00001 -0.00396 -0.00395 2.08563 A19 2.09912 -0.00309 0.00001 -0.00535 -0.00621 2.09291 A20 2.08929 0.00310 -0.00001 0.00812 0.00724 2.09653 A21 2.09320 0.00009 0.00000 0.00129 0.00042 2.09362 A22 2.10545 0.00135 -0.00000 0.00391 0.00390 2.10935 A23 2.11233 -0.00233 0.00001 -0.00674 -0.00673 2.10560 A24 2.06540 0.00098 -0.00001 0.00283 0.00282 2.06822 A25 2.10501 -0.00059 0.00001 -0.00181 -0.00181 2.10321 A26 2.08918 -0.00007 0.00000 -0.00283 -0.00282 2.08636 A27 2.08751 0.00066 -0.00001 0.00449 0.00448 2.09199 A28 2.09529 -0.00011 0.00000 -0.00071 -0.00071 2.09458 A29 2.09171 0.00008 -0.00000 0.00144 0.00144 2.09314 A30 2.09617 0.00004 0.00000 -0.00072 -0.00072 2.09545 A31 2.09995 0.00023 -0.00000 0.00214 0.00214 2.10208 A32 2.09162 -0.00010 0.00000 -0.00119 -0.00119 2.09043 A33 2.09162 -0.00013 0.00000 -0.00095 -0.00095 2.09067 A34 2.09539 -0.00018 0.00000 -0.00104 -0.00104 2.09435 A35 2.09594 0.00009 0.00000 -0.00026 -0.00026 2.09568 A36 2.09184 0.00009 -0.00000 0.00130 0.00130 2.09314 A37 2.10480 -0.00032 0.00000 -0.00147 -0.00146 2.10334 A38 2.08986 -0.00048 0.00001 -0.00371 -0.00371 2.08615 A39 2.08699 0.00081 -0.00001 0.00511 0.00510 2.09209 A40 2.10865 0.00104 0.00000 -0.00117 -0.00120 2.10744 A41 2.10727 -0.00090 0.00000 0.00106 0.00102 2.10829 A42 2.06723 -0.00013 -0.00001 0.00024 0.00020 2.06743 A43 2.10402 -0.00011 0.00000 -0.00041 -0.00041 2.10361 A44 2.08948 -0.00018 0.00001 -0.00332 -0.00332 2.08617 A45 2.08829 0.00028 -0.00001 0.00350 0.00349 2.09177 A46 2.09520 0.00000 0.00000 -0.00065 -0.00065 2.09454 A47 2.09186 0.00005 -0.00000 0.00131 0.00131 2.09317 A48 2.09612 -0.00005 0.00000 -0.00066 -0.00066 2.09546 A49 2.10024 0.00025 -0.00000 0.00153 0.00152 2.10176 A50 2.09145 -0.00013 0.00000 -0.00066 -0.00065 2.09080 A51 2.09148 -0.00012 0.00000 -0.00087 -0.00086 2.09062 A52 2.09527 -0.00014 0.00000 -0.00063 -0.00064 2.09463 A53 2.09627 -0.00001 0.00000 -0.00093 -0.00093 2.09533 A54 2.09162 0.00015 -0.00000 0.00159 0.00158 2.09321 A55 2.10388 0.00014 0.00000 -0.00019 -0.00018 2.10370 A56 2.08962 -0.00050 0.00001 -0.00384 -0.00384 2.08578 A57 2.08827 0.00036 -0.00001 0.00381 0.00379 2.09206 D1 -0.01512 0.00001 -0.00000 -0.00189 -0.00189 -0.01701 D2 3.12908 -0.00013 0.00000 -0.00495 -0.00494 3.12413 D3 3.12043 0.00008 -0.00000 -0.00076 -0.00077 3.11967 D4 -0.01855 -0.00006 0.00000 -0.00382 -0.00382 -0.02237 D5 0.02445 0.00029 -0.00001 0.01064 0.01063 0.03508 D6 3.10832 0.00016 -0.00000 0.00553 0.00551 3.11383 D7 -3.11113 0.00022 -0.00001 0.00952 0.00951 -3.10161 D8 -0.02725 0.00009 -0.00000 0.00441 0.00440 -0.02285 D9 -0.01225 -0.00013 0.00001 -0.00531 -0.00530 -0.01755 D10 3.12579 -0.00019 0.00001 -0.00676 -0.00675 3.11904 D11 3.12674 0.00001 0.00000 -0.00225 -0.00225 3.12449 D12 -0.01841 -0.00005 0.00000 -0.00370 -0.00370 -0.02211 D13 0.03018 -0.00007 -0.00000 0.00364 0.00363 0.03381 D14 3.11381 -0.00012 0.00001 -0.00019 -0.00020 3.11361 D15 -3.10788 -0.00001 -0.00000 0.00509 0.00509 -3.10278 D16 -0.02424 -0.00005 0.00001 0.00127 0.00126 -0.02298 D17 -0.02068 0.00035 -0.00001 0.00489 0.00489 -0.01580 D18 3.13209 -0.00015 0.00001 -0.00897 -0.00899 3.12310 D19 -3.10430 0.00038 -0.00002 0.00850 0.00849 -3.09581 D20 0.04847 -0.00013 0.00000 -0.00536 -0.00539 0.04308 D21 -0.00672 -0.00047 0.00001 -0.01208 -0.01207 -0.01879 D22 -3.09052 -0.00037 0.00001 -0.00726 -0.00726 -3.09779 D23 3.12366 0.00006 -0.00000 0.00187 0.00184 3.12550 D24 0.03985 0.00015 -0.00001 0.00669 0.00665 0.04650 D25 -2.57110 0.00087 0.00005 0.03365 0.03369 -2.53741 D26 0.63086 -0.00103 -0.00002 -0.04411 -0.04414 0.58672 D27 0.58196 0.00034 0.00007 0.01939 0.01946 0.60142 D28 -2.49926 -0.00156 -0.00001 -0.05837 -0.05837 -2.55763 D29 -2.49470 -0.00158 -0.00004 -0.03013 -0.03001 -2.52472 D30 0.64829 -0.00176 -0.00004 -0.02659 -0.02648 0.62182 D31 0.58639 0.00043 0.00003 0.04804 0.04792 0.63431 D32 -2.55381 0.00025 0.00004 0.05158 0.05146 -2.50235 D33 0.55181 0.00123 0.00003 0.01694 0.01712 0.56892 D34 -2.58004 0.00093 0.00004 0.00034 0.00053 -2.57951 D35 -2.52962 -0.00056 -0.00004 -0.06032 -0.06051 -2.59014 D36 0.62171 -0.00086 -0.00003 -0.07692 -0.07710 0.54461 D37 3.12794 -0.00016 0.00001 0.00079 0.00081 3.12875 D38 0.04517 -0.00011 0.00000 0.00346 0.00347 0.04864 D39 -0.01501 0.00001 0.00000 -0.00266 -0.00266 -0.01768 D40 -3.09778 0.00006 -0.00000 0.00001 -0.00001 -3.09779 D41 3.12637 0.00008 -0.00000 -0.00245 -0.00245 3.12392 D42 0.04459 -0.00003 -0.00000 -0.00123 -0.00123 0.04336 D43 -0.01385 -0.00009 0.00000 0.00100 0.00101 -0.01285 D44 -3.09563 -0.00021 0.00000 0.00223 0.00222 -3.09341 D45 0.02867 0.00008 -0.00000 0.00277 0.00277 0.03144 D46 -3.10571 0.00003 -0.00000 0.00148 0.00147 -3.10424 D47 3.11150 -0.00000 -0.00000 -0.00014 -0.00014 3.11136 D48 -0.02289 -0.00005 0.00000 -0.00144 -0.00144 -0.02433 D49 -0.01363 -0.00010 0.00000 -0.00126 -0.00126 -0.01489 D50 3.12794 -0.00005 0.00000 -0.00209 -0.00209 3.12585 D51 3.12074 -0.00005 0.00000 0.00005 0.00005 3.12079 D52 -0.02088 0.00000 0.00000 -0.00078 -0.00078 -0.02166 D53 -0.01520 0.00001 0.00000 -0.00042 -0.00042 -0.01562 D54 3.11959 0.00009 0.00000 -0.00047 -0.00046 3.11913 D55 3.12641 -0.00004 0.00000 0.00041 0.00041 3.12682 D56 -0.02198 0.00004 -0.00000 0.00037 0.00036 -0.02161 D57 0.02886 0.00008 -0.00001 0.00047 0.00047 0.02933 D58 3.11074 0.00015 -0.00000 -0.00105 -0.00105 3.10969 D59 -3.10595 -0.00000 -0.00000 0.00053 0.00053 -3.10542 D60 -0.02408 0.00007 -0.00000 -0.00099 -0.00099 -0.02507 D61 3.13195 -0.00016 0.00001 -0.00983 -0.00981 3.12214 D62 0.04736 0.00001 0.00000 -0.00537 -0.00537 0.04199 D63 -0.01916 0.00012 -0.00001 0.00641 0.00640 -0.01276 D64 -3.10376 0.00029 -0.00001 0.01087 0.01084 -3.09291 D65 3.12290 0.00011 0.00000 0.00566 0.00567 3.12857 D66 0.03870 0.00015 -0.00001 0.01004 0.01003 0.04873 D67 -0.00918 -0.00019 0.00001 -0.01055 -0.01054 -0.01972 D68 -3.09338 -0.00015 0.00001 -0.00617 -0.00617 -3.09955 D69 0.03032 0.00001 -0.00000 0.00065 0.00064 0.03097 D70 -3.10575 0.00005 -0.00000 0.00077 0.00077 -3.10498 D71 3.11495 -0.00017 0.00000 -0.00403 -0.00403 3.11092 D72 -0.02112 -0.00014 0.00000 -0.00391 -0.00391 -0.02503 D73 -0.01321 -0.00009 0.00001 -0.00383 -0.00383 -0.01704 D74 3.12584 0.00003 0.00000 0.00017 0.00017 3.12601 D75 3.12285 -0.00013 0.00001 -0.00395 -0.00395 3.11890 D76 -0.02129 -0.00001 0.00000 0.00005 0.00005 -0.02123 D77 -0.01511 0.00003 0.00000 -0.00030 -0.00030 -0.01541 D78 3.11848 0.00009 -0.00000 0.00308 0.00307 3.12155 D79 3.12902 -0.00009 0.00001 -0.00431 -0.00430 3.12472 D80 -0.02058 -0.00003 0.00000 -0.00093 -0.00093 -0.02151 D81 0.02616 0.00011 -0.00001 0.00757 0.00756 0.03372 D82 3.11040 0.00004 -0.00001 0.00294 0.00293 3.11333 D83 -3.10745 0.00005 -0.00001 0.00421 0.00420 -3.10325 D84 -0.02320 -0.00002 0.00000 -0.00042 -0.00043 -0.02363 Item Value Threshold Converged? Maximum Force 0.003482 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.143657 0.001800 NO RMS Displacement 0.039626 0.001200 NO Predicted change in Energy=-3.504493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236605 -0.653351 0.009893 2 6 0 0.185875 -0.013758 1.248374 3 6 0 1.315307 0.624331 1.760572 4 6 0 2.500827 0.607784 1.049307 5 6 0 2.570178 -0.018156 -0.218348 6 6 0 1.405805 -0.640483 -0.727800 7 1 0 1.450507 -1.158939 -1.675983 8 6 0 3.805809 -0.019219 -0.980389 9 6 0 3.763070 0.060244 -2.423965 10 6 0 4.707600 -0.633402 -3.217383 11 6 0 4.650782 -0.564536 -4.596623 12 6 0 3.680301 0.222949 -5.216548 13 6 0 2.751444 0.930739 -4.453715 14 6 0 2.777053 0.839983 -3.074707 15 1 0 2.075041 1.412615 -2.484185 16 1 0 2.014087 1.556407 -4.940179 17 1 0 3.648479 0.285706 -6.297527 18 1 0 5.356482 -1.126492 -5.194963 19 1 0 5.442900 -1.266517 -2.739640 20 6 0 5.081761 -0.077864 -0.296531 21 6 0 5.217882 -0.785083 0.922190 22 6 0 6.442704 -0.857354 1.559117 23 6 0 7.548661 -0.199701 1.020953 24 6 0 7.433684 0.516780 -0.170420 25 6 0 6.222651 0.563277 -0.835154 26 1 0 6.129352 1.140980 -1.744742 27 1 0 8.291323 1.040384 -0.573084 28 1 0 8.503386 -0.246662 1.530612 29 1 0 6.543437 -1.429069 2.472800 30 1 0 4.368895 -1.319167 1.326103 31 1 0 3.368100 1.125240 1.436086 32 1 0 1.263596 1.136809 2.712734 33 1 0 -0.736767 -0.012228 1.815917 34 1 0 -0.637732 -1.164196 -0.372826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394808 0.000000 3 C 2.420939 1.394676 0.000000 4 C 2.792408 2.405191 1.382617 0.000000 5 C 2.429224 2.799320 2.429736 1.415472 0.000000 6 C 1.382528 2.405468 2.792837 2.432149 1.415131 7 H 2.138072 3.385645 3.874047 3.413457 2.163273 8 C 3.757924 4.251039 3.758939 2.493146 1.451720 9 C 4.343827 5.127170 4.880583 3.735864 2.508761 10 C 5.514119 6.385369 6.153827 4.961354 3.733806 11 C 6.380661 7.375821 7.276863 6.154118 4.878189 12 C 6.320018 7.352704 7.377975 6.387503 5.125671 13 C 5.362607 6.323610 6.385432 5.518184 4.344144 14 C 4.265991 5.111957 5.056000 4.139771 2.989646 15 H 3.724041 4.419896 4.383668 3.648919 2.725120 16 H 5.704882 6.641232 6.801259 6.083645 5.008410 17 H 7.232307 8.307823 8.395911 7.442904 6.181544 18 H 7.316251 8.336063 8.232615 7.081906 5.810214 19 H 5.919578 6.716395 6.392514 5.150235 4.020926 20 C 4.888825 5.134251 4.348669 2.990420 2.513508 21 C 5.065842 5.101218 4.233134 3.055917 2.983176 22 C 6.399794 6.321085 5.340989 4.236145 4.342820 23 C 7.395552 7.368643 6.330937 5.112090 5.133626 24 C 7.293810 7.404403 6.416762 5.082234 4.893071 25 C 6.166606 6.412232 5.551896 4.171948 3.749543 26 H 6.404907 6.754041 5.977389 4.610553 4.042424 27 H 8.251489 8.374198 7.367757 6.029025 5.829051 28 H 8.415322 8.325556 7.244307 6.082142 6.189833 29 H 6.814967 6.627285 5.661895 4.745292 5.001973 30 H 4.387657 4.382669 3.645593 2.698043 2.704319 31 H 3.873457 3.385130 2.137793 1.081444 2.163605 32 H 3.400696 2.151659 1.082553 2.139532 3.410623 33 H 2.149468 1.083225 2.149251 3.384393 3.882545 34 H 1.082544 2.151773 3.400673 3.874651 3.409979 6 7 8 9 10 6 C 0.000000 7 H 1.081594 0.000000 8 C 2.491945 2.707445 0.000000 9 C 2.987423 2.719160 1.446393 0.000000 10 C 4.135206 3.641533 2.488894 1.415202 0.000000 11 C 5.050093 4.373238 3.753464 2.428750 1.382126 12 C 5.105655 4.406495 4.244931 2.798543 2.405273 13 C 4.261681 3.711467 3.752079 2.429204 2.793134 14 C 3.095170 2.777020 2.486510 1.415517 2.432742 15 H 2.783519 2.766969 2.703166 2.163787 3.413815 16 H 4.789621 4.283188 4.623072 3.410099 3.875345 17 H 6.075301 5.317589 5.328197 3.881810 3.384344 18 H 5.983277 5.257463 4.625286 3.409653 2.138927 19 H 4.553850 4.133055 2.707542 2.163741 1.081544 20 C 3.743686 4.032073 1.448846 2.506790 2.996664 21 C 4.156357 4.591665 2.490042 3.745372 4.173663 22 C 5.536006 5.956413 3.755633 4.887470 5.086815 23 C 6.402117 6.736548 4.248163 5.125010 5.120861 24 C 6.163218 6.393212 3.755639 4.331316 4.247169 25 C 4.966142 5.142605 2.490286 2.971011 3.066340 26 H 5.149726 5.214014 2.707240 2.688610 2.708964 27 H 7.089401 7.269812 4.626931 4.989139 4.757831 28 H 7.458630 7.801128 5.331425 6.180895 6.091061 29 H 6.104176 6.574443 4.626748 5.824672 6.031713 30 H 3.668655 4.189890 2.706813 4.041387 4.607413 31 H 3.413324 4.310407 2.709378 4.023706 5.151880 32 H 3.875083 4.956434 4.630163 5.813092 7.082451 33 H 3.384644 4.276970 5.334264 6.183072 7.440504 34 H 2.139234 2.461500 4.628732 5.007343 6.078307 11 12 13 14 15 11 C 0.000000 12 C 1.395089 0.000000 13 C 2.421519 1.394868 0.000000 14 C 2.792806 2.405010 1.382229 0.000000 15 H 3.873753 3.384963 2.137470 1.081408 0.000000 16 H 3.401263 2.151920 1.082499 2.139010 2.460955 17 H 2.149558 1.083267 2.149507 3.384255 4.276355 18 H 1.082505 2.151984 3.401156 3.875044 4.956131 19 H 2.137431 3.385311 3.874263 3.414140 4.311088 20 C 4.348952 5.124563 4.871328 3.724565 4.005961 21 C 5.552256 6.408150 6.158548 4.957184 5.129397 22 C 6.417932 7.396455 7.278517 6.147379 6.370049 23 C 6.331506 7.351820 7.366354 6.373666 6.696721 24 C 5.339013 6.295842 6.359351 5.497596 5.905175 25 C 4.229821 5.077005 5.027752 4.118776 4.543496 26 H 3.637056 4.346730 4.335088 3.619021 4.130133 27 H 5.658461 6.594807 6.764730 6.058503 6.514064 28 H 7.244764 8.307036 8.383512 7.428368 7.758570 29 H 7.369280 8.369753 8.241632 7.078776 7.253511 30 H 5.977257 6.757112 6.409720 5.153932 5.219453 31 H 6.394857 6.720799 5.925188 4.558285 4.138008 32 H 8.233730 8.339612 7.322169 5.989419 5.267113 33 H 8.393533 8.307909 7.236373 6.082055 5.331727 34 H 6.794735 6.635602 5.703413 4.793501 4.296152 16 17 18 19 20 16 H 0.000000 17 H 2.475543 0.000000 18 H 4.293538 2.475323 0.000000 19 H 4.956614 4.276435 2.460830 0.000000 20 C 5.800425 6.180488 5.016944 2.740821 0.000000 21 C 7.079142 7.465516 6.128241 3.700191 1.415616 22 C 8.226769 8.416717 6.846160 4.432418 2.429649 23 C 8.321690 8.307057 6.655990 4.440089 2.799322 24 C 7.294070 7.205735 5.679890 3.707325 2.429208 25 C 5.962345 6.044910 4.755366 2.753766 1.415206 26 H 5.226739 5.254909 4.200331 2.693897 2.163411 27 H 7.664300 7.409102 5.888159 4.257848 3.410022 28 H 9.339871 9.226771 7.477330 5.351797 3.882584 29 H 9.185877 9.393608 7.764986 5.329834 3.410490 30 H 7.285625 7.823960 6.598239 4.205535 2.163781 31 H 6.532688 7.784100 7.279751 5.240419 2.717730 32 H 7.701064 9.359320 9.187270 7.278114 5.010937 33 H 7.461410 9.227520 9.355304 7.779115 6.190477 34 H 5.940920 7.454925 7.693180 6.525822 5.822244 21 22 23 24 25 21 C 0.000000 22 C 1.382420 0.000000 23 C 2.405193 1.394729 0.000000 24 C 2.792566 2.421070 1.394967 0.000000 25 C 2.432261 2.792695 2.405321 1.382257 0.000000 26 H 3.413653 3.873888 3.385400 2.137616 1.081572 27 H 3.874817 3.400747 2.151815 1.082517 2.139092 28 H 3.384466 2.149457 1.083262 2.149562 3.384464 29 H 2.139206 1.082507 2.151669 3.400805 3.874906 30 H 1.081282 2.137347 3.384853 3.873398 3.413362 31 H 2.708342 3.660465 4.405099 4.413622 3.690907 32 H 4.747220 5.668393 6.644578 6.838641 6.124433 33 H 6.070741 7.233601 8.325589 8.425061 7.469463 34 H 6.009077 7.345687 8.360017 8.247084 7.089624 26 27 28 29 30 26 H 0.000000 27 H 2.461102 0.000000 28 H 4.276627 2.475277 0.000000 29 H 4.956236 4.293100 2.475319 0.000000 30 H 4.310641 4.955788 4.276226 2.460818 0.000000 31 H 4.212177 5.318091 5.316222 4.205001 2.643636 32 H 6.598840 7.758533 7.464983 5.875204 4.194931 33 H 7.819960 9.397964 9.247529 7.445825 5.292995 34 H 7.279382 9.199363 9.382162 7.728966 5.289299 31 32 33 34 31 H 0.000000 32 H 2.461483 0.000000 33 H 4.276451 2.475080 0.000000 34 H 4.955841 4.293059 2.475365 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.480075 -1.239783 -0.699873 2 6 0 4.240218 -0.301800 -0.001404 3 6 0 3.618188 0.735433 0.693107 4 6 0 2.240514 0.850833 0.675028 5 6 0 1.448145 -0.100719 -0.010726 6 6 0 2.100061 -1.156987 -0.690358 7 1 0 1.513502 -1.870056 -1.253676 8 6 0 0.000058 0.001852 -0.014439 9 6 0 -0.808067 -1.197708 -0.007842 10 6 0 -2.034017 -1.250896 -0.712833 11 6 0 -2.793104 -2.405910 -0.714028 12 6 0 -2.371354 -3.518807 0.013886 13 6 0 -1.176062 -3.482079 0.731927 14 6 0 -0.391637 -2.344200 0.710371 15 1 0 0.519684 -2.307245 1.291381 16 1 0 -0.864799 -4.341723 1.311523 17 1 0 -2.976661 -4.417141 0.022079 18 1 0 -3.712045 -2.447659 -1.284662 19 1 0 -2.348654 -0.399097 -1.300354 20 6 0 -0.636713 1.303214 -0.002857 21 6 0 -0.031959 2.410604 -0.644672 22 6 0 -0.654515 3.644896 -0.650471 23 6 0 -1.870513 3.815933 0.010865 24 6 0 -2.476534 2.742508 0.663883 25 6 0 -1.881251 1.495178 0.642964 26 1 0 -2.339634 0.670681 1.172008 27 1 0 -3.411027 2.886257 1.191047 28 1 0 -2.348143 4.788196 0.016355 29 1 0 -0.199814 4.476704 -1.173123 30 1 0 0.896298 2.273505 -1.181992 31 1 0 1.758895 1.640455 1.235441 32 1 0 4.212796 1.447981 1.250455 33 1 0 5.320638 -0.379624 0.002030 34 1 0 3.969761 -2.030606 -1.253686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3996739 0.3982754 0.2141124 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1265.5873920756 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.09D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 6.21D-07 NBFU= 599 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.935757 0.000115 -0.000007 -0.352645 Ang= 41.30 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -733.014892742 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080642 0.000103953 -0.000064329 2 6 -0.000139012 -0.000074379 -0.000026833 3 6 0.000284491 -0.000163231 -0.000116338 4 6 -0.000025279 0.000124881 -0.000595999 5 6 0.002508208 0.000395994 -0.001355814 6 6 0.000863128 -0.000086299 -0.000070595 7 1 -0.000097507 0.000040851 -0.000181597 8 6 -0.000232410 0.001708426 0.003317054 9 6 -0.000425309 -0.000283471 -0.000650154 10 6 -0.000397660 0.000151551 0.000688491 11 6 -0.000338052 0.000181177 -0.000335954 12 6 0.000090360 -0.000035940 -0.000064907 13 6 0.000419592 -0.000016542 -0.000227355 14 6 0.000164667 -0.000923736 0.000706776 15 1 -0.000325458 -0.000090961 0.000195061 16 1 -0.000015879 0.000007569 0.000031446 17 1 -0.000027062 -0.000031387 0.000028306 18 1 0.000021646 -0.000001452 0.000027883 19 1 0.000136927 -0.000072535 0.000100514 20 6 -0.002489670 -0.001471426 -0.001234185 21 6 0.000424494 -0.000305663 -0.000370585 22 6 -0.000398851 0.000149336 0.000101094 23 6 0.000125015 0.000033412 -0.000105728 24 6 -0.000055062 -0.000169964 -0.000153200 25 6 -0.000262093 0.000658212 0.000199158 26 1 0.000140742 0.000138780 0.000169977 27 1 -0.000035727 -0.000027407 -0.000051542 28 1 -0.000016674 0.000019773 0.000011885 29 1 -0.000046676 0.000012371 0.000003954 30 1 0.000039915 -0.000258122 0.000048369 31 1 -0.000070684 0.000233917 0.000081620 32 1 0.000086017 -0.000031889 -0.000020056 33 1 -0.000015805 -0.000001703 -0.000013416 34 1 0.000029026 0.000085905 -0.000073001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003317054 RMS 0.000613290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004260208 RMS 0.000478281 Search for a local minimum. Step number 12 out of a maximum of 187 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 4 5 6 9 8 10 7 11 12 DE= -1.61D-04 DEPred=-3.50D-04 R= 4.59D-01 Trust test= 4.59D-01 RLast= 1.61D-01 DXMaxT set to 1.06D-01 ITU= 0 0 0 -1 -1 0 0 0 -1 1 1 0 Eigenvalues --- 0.00892 0.00938 0.01256 0.01456 0.01521 Eigenvalues --- 0.01724 0.01829 0.01871 0.01925 0.01992 Eigenvalues --- 0.01997 0.02004 0.02116 0.02157 0.02201 Eigenvalues --- 0.02274 0.02297 0.02298 0.02304 0.02305 Eigenvalues --- 0.02308 0.02308 0.02308 0.02310 0.02311 Eigenvalues --- 0.02311 0.02312 0.02367 0.02461 0.03055 Eigenvalues --- 0.04631 0.12849 0.15942 0.15970 0.15984 Eigenvalues --- 0.15986 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16010 Eigenvalues --- 0.16123 0.21313 0.21960 0.21999 0.22002 Eigenvalues --- 0.22004 0.22030 0.22641 0.23488 0.23505 Eigenvalues --- 0.24917 0.24993 0.25562 0.28049 0.29400 Eigenvalues --- 0.33760 0.34963 0.35677 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35679 0.35684 0.35684 Eigenvalues --- 0.35685 0.36800 0.38246 0.39092 0.39249 Eigenvalues --- 0.39356 0.39380 0.39388 0.39408 0.39481 Eigenvalues --- 0.39529 0.40981 0.41596 0.45102 0.45108 Eigenvalues --- 0.45120 0.45794 0.46558 0.46764 0.47349 Eigenvalues --- 0.48372 0.48467 0.48480 0.48494 0.48695 Eigenvalues --- 0.49429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-2.71512597D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55549 0.44451 Iteration 1 RMS(Cart)= 0.03292298 RMS(Int)= 0.00031161 Iteration 2 RMS(Cart)= 0.00056186 RMS(Int)= 0.00004700 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63580 -0.00003 -0.00021 0.00030 0.00009 2.63589 R2 2.61260 -0.00019 -0.00030 -0.00006 -0.00036 2.61224 R3 2.04571 -0.00004 -0.00006 -0.00000 -0.00006 2.04565 R4 2.63556 0.00017 0.00006 0.00026 0.00032 2.63588 R5 2.04700 0.00001 -0.00002 0.00002 -0.00000 2.04700 R6 2.61277 -0.00025 -0.00053 0.00000 -0.00053 2.61224 R7 2.04573 -0.00004 -0.00007 -0.00000 -0.00007 2.04566 R8 2.67485 -0.00056 -0.00123 0.00028 -0.00095 2.67390 R9 2.04363 0.00008 -0.00003 0.00042 0.00038 2.04402 R10 2.67421 -0.00064 -0.00016 -0.00015 -0.00032 2.67389 R11 2.74335 -0.00426 -0.00951 -0.00094 -0.01045 2.73291 R12 2.04392 0.00014 -0.00050 0.00058 0.00008 2.04399 R13 2.73329 -0.00054 -0.00185 0.00072 -0.00113 2.73215 R14 2.73792 -0.00287 -0.00575 0.00024 -0.00551 2.73241 R15 2.67434 -0.00058 -0.00029 -0.00032 -0.00061 2.67373 R16 2.67494 -0.00088 -0.00046 -0.00072 -0.00118 2.67375 R17 2.61184 0.00029 0.00033 0.00016 0.00049 2.61233 R18 2.04382 0.00018 -0.00032 0.00051 0.00018 2.04401 R19 2.63634 -0.00024 -0.00057 0.00012 -0.00045 2.63588 R20 2.04564 -0.00000 0.00000 0.00000 0.00001 2.04564 R21 2.63592 -0.00010 -0.00016 0.00013 -0.00003 2.63589 R22 2.04708 -0.00003 -0.00005 -0.00002 -0.00006 2.04702 R23 2.61203 0.00026 0.00020 0.00008 0.00028 2.61231 R24 2.04563 0.00000 -0.00001 0.00002 0.00001 2.04563 R25 2.04357 0.00027 -0.00026 0.00071 0.00045 2.04401 R26 2.67513 -0.00006 -0.00112 -0.00021 -0.00133 2.67379 R27 2.67435 0.00005 -0.00051 -0.00001 -0.00052 2.67383 R28 2.61240 -0.00029 -0.00003 -0.00007 -0.00010 2.61229 R29 2.04333 0.00011 0.00011 0.00054 0.00065 2.04397 R30 2.63566 0.00013 0.00007 0.00017 0.00024 2.63590 R31 2.04564 -0.00001 -0.00003 0.00002 -0.00001 2.04563 R32 2.63611 -0.00002 -0.00039 0.00014 -0.00025 2.63586 R33 2.04707 -0.00001 -0.00005 -0.00000 -0.00005 2.04702 R34 2.61209 -0.00018 0.00022 0.00001 0.00023 2.61232 R35 2.04566 -0.00002 -0.00001 -0.00000 -0.00002 2.04564 R36 2.04387 -0.00008 -0.00029 0.00040 0.00011 2.04398 A1 2.09471 -0.00007 0.00028 -0.00024 0.00004 2.09475 A2 2.09546 0.00009 0.00024 0.00004 0.00028 2.09574 A3 2.09300 -0.00002 -0.00053 0.00021 -0.00033 2.09268 A4 2.10184 -0.00009 -0.00111 0.00078 -0.00034 2.10150 A5 2.09075 0.00003 0.00053 -0.00042 0.00012 2.09087 A6 2.09059 0.00007 0.00058 -0.00036 0.00022 2.09081 A7 2.09436 0.00005 0.00065 -0.00031 0.00034 2.09471 A8 2.09546 0.00005 0.00024 0.00004 0.00028 2.09574 A9 2.09335 -0.00010 -0.00088 0.00026 -0.00062 2.09273 A10 2.10368 -0.00028 0.00047 -0.00083 -0.00037 2.10331 A11 2.09200 -0.00003 -0.00165 0.00119 -0.00046 2.09153 A12 2.08587 0.00031 0.00127 -0.00040 0.00087 2.08674 A13 2.06754 0.00054 -0.00076 0.00143 0.00068 2.06822 A14 2.10846 0.00067 -0.00104 0.00010 -0.00093 2.10753 A15 2.10718 -0.00120 0.00177 -0.00153 0.00025 2.10743 A16 2.10348 -0.00013 0.00059 -0.00080 -0.00021 2.10327 A17 2.09238 0.00000 -0.00223 0.00140 -0.00083 2.09156 A18 2.08563 0.00014 0.00175 -0.00060 0.00115 2.08678 A19 2.09291 -0.00158 0.00276 -0.00175 0.00136 2.09427 A20 2.09653 0.00085 -0.00322 0.00118 -0.00169 2.09484 A21 2.09362 0.00074 -0.00019 0.00030 0.00046 2.09408 A22 2.10935 -0.00010 -0.00173 -0.00010 -0.00184 2.10752 A23 2.10560 -0.00026 0.00299 -0.00141 0.00158 2.10718 A24 2.06822 0.00035 -0.00125 0.00152 0.00027 2.06849 A25 2.10321 -0.00011 0.00080 -0.00087 -0.00006 2.10314 A26 2.08636 0.00003 0.00125 -0.00074 0.00052 2.08687 A27 2.09199 0.00008 -0.00199 0.00160 -0.00039 2.09160 A28 2.09458 -0.00000 0.00032 -0.00019 0.00013 2.09470 A29 2.09314 -0.00003 -0.00064 0.00020 -0.00043 2.09271 A30 2.09545 0.00003 0.00032 -0.00001 0.00031 2.09576 A31 2.10208 -0.00018 -0.00095 0.00045 -0.00050 2.10158 A32 2.09043 0.00009 0.00053 -0.00017 0.00035 2.09078 A33 2.09067 0.00009 0.00042 -0.00027 0.00015 2.09082 A34 2.09435 0.00009 0.00046 -0.00013 0.00033 2.09468 A35 2.09568 -0.00001 0.00011 -0.00003 0.00009 2.09577 A36 2.09314 -0.00008 -0.00058 0.00017 -0.00041 2.09273 A37 2.10334 -0.00015 0.00065 -0.00082 -0.00017 2.10316 A38 2.08615 0.00002 0.00165 -0.00100 0.00065 2.08680 A39 2.09209 0.00014 -0.00227 0.00181 -0.00045 2.09163 A40 2.10744 0.00022 0.00054 -0.00041 0.00014 2.10758 A41 2.10829 -0.00025 -0.00045 -0.00065 -0.00110 2.10719 A42 2.06743 0.00003 -0.00009 0.00107 0.00098 2.06842 A43 2.10361 0.00002 0.00018 -0.00061 -0.00043 2.10318 A44 2.08617 0.00014 0.00147 -0.00080 0.00068 2.08684 A45 2.09177 -0.00015 -0.00155 0.00134 -0.00021 2.09157 A46 2.09454 0.00000 0.00029 -0.00014 0.00015 2.09470 A47 2.09317 -0.00004 -0.00058 0.00016 -0.00042 2.09274 A48 2.09546 0.00004 0.00029 -0.00002 0.00027 2.09573 A49 2.10176 -0.00002 -0.00068 0.00050 -0.00018 2.10159 A50 2.09080 0.00001 0.00029 -0.00029 0.00001 2.09081 A51 2.09062 0.00002 0.00038 -0.00021 0.00017 2.09079 A52 2.09463 0.00002 0.00028 -0.00023 0.00005 2.09469 A53 2.09533 0.00004 0.00041 -0.00001 0.00040 2.09574 A54 2.09321 -0.00006 -0.00070 0.00024 -0.00046 2.09274 A55 2.10370 -0.00004 0.00008 -0.00058 -0.00050 2.10319 A56 2.08578 0.00020 0.00171 -0.00067 0.00104 2.08681 A57 2.09206 -0.00017 -0.00169 0.00124 -0.00045 2.09162 D1 -0.01701 0.00009 0.00084 0.00067 0.00151 -0.01550 D2 3.12413 0.00003 0.00220 -0.00006 0.00213 3.12627 D3 3.11967 0.00009 0.00034 0.00032 0.00066 3.12033 D4 -0.02237 0.00003 0.00170 -0.00041 0.00129 -0.02108 D5 0.03508 -0.00008 -0.00472 0.00013 -0.00459 0.03049 D6 3.11383 0.00004 -0.00245 0.00001 -0.00243 3.11140 D7 -3.10161 -0.00009 -0.00423 0.00048 -0.00375 -3.10536 D8 -0.02285 0.00004 -0.00195 0.00035 -0.00159 -0.02445 D9 -0.01755 0.00002 0.00236 -0.00013 0.00222 -0.01533 D10 3.11904 -0.00005 0.00300 -0.00146 0.00154 3.12058 D11 3.12449 0.00008 0.00100 0.00060 0.00160 3.12609 D12 -0.02211 0.00000 0.00165 -0.00073 0.00092 -0.02119 D13 0.03381 -0.00014 -0.00162 -0.00125 -0.00286 0.03095 D14 3.11361 -0.00013 0.00009 -0.00212 -0.00203 3.11158 D15 -3.10278 -0.00007 -0.00226 0.00008 -0.00219 -3.10497 D16 -0.02298 -0.00005 -0.00056 -0.00080 -0.00135 -0.02434 D17 -0.01580 0.00015 -0.00217 0.00202 -0.00016 -0.01596 D18 3.12310 0.00001 0.00400 -0.00077 0.00324 3.12634 D19 -3.09581 0.00014 -0.00377 0.00283 -0.00095 -3.09676 D20 0.04308 0.00000 0.00240 0.00004 0.00245 0.04553 D21 -0.01879 -0.00003 0.00536 -0.00147 0.00390 -0.01489 D22 -3.09779 -0.00016 0.00323 -0.00141 0.00182 -3.09596 D23 3.12550 0.00010 -0.00082 0.00132 0.00050 3.12600 D24 0.04650 -0.00002 -0.00295 0.00137 -0.00157 0.04493 D25 -2.53741 -0.00008 -0.01498 0.01052 -0.00445 -2.54186 D26 0.58672 0.00047 0.01962 -0.00709 0.01254 0.59925 D27 0.60142 -0.00022 -0.00865 0.00767 -0.00097 0.60045 D28 -2.55763 0.00033 0.02595 -0.00993 0.01601 -2.54162 D29 -2.52472 -0.00004 0.01334 -0.03040 -0.01712 -2.54184 D30 0.62182 -0.00027 0.01177 -0.03435 -0.02263 0.59918 D31 0.63431 -0.00060 -0.02130 -0.01283 -0.03408 0.60023 D32 -2.50235 -0.00083 -0.02287 -0.01678 -0.03959 -2.54194 D33 0.56892 0.00046 -0.00761 0.03583 0.02816 0.59709 D34 -2.57951 0.00052 -0.00024 0.03686 0.03656 -2.54295 D35 -2.59014 0.00098 0.02690 0.01820 0.04516 -2.54498 D36 0.54461 0.00105 0.03427 0.01922 0.05355 0.59817 D37 3.12875 -0.00007 -0.00036 -0.00242 -0.00277 3.12598 D38 0.04864 -0.00012 -0.00154 -0.00238 -0.00392 0.04472 D39 -0.01768 0.00015 0.00118 0.00144 0.00262 -0.01506 D40 -3.09779 0.00010 0.00000 0.00147 0.00148 -3.09631 D41 3.12392 0.00002 0.00109 0.00123 0.00232 3.12625 D42 0.04336 -0.00001 0.00055 0.00132 0.00187 0.04523 D43 -0.01285 -0.00020 -0.00045 -0.00261 -0.00306 -0.01591 D44 -3.09341 -0.00024 -0.00099 -0.00253 -0.00352 -3.09693 D45 0.03144 -0.00002 -0.00123 0.00043 -0.00080 0.03064 D46 -3.10424 -0.00004 -0.00065 -0.00032 -0.00098 -3.10521 D47 3.11136 0.00003 0.00006 0.00031 0.00038 3.11174 D48 -0.02433 0.00001 0.00064 -0.00044 0.00021 -0.02412 D49 -0.01489 -0.00006 0.00056 -0.00120 -0.00064 -0.01553 D50 3.12585 0.00001 0.00093 -0.00052 0.00040 3.12626 D51 3.12079 -0.00004 -0.00002 -0.00045 -0.00047 3.12032 D52 -0.02166 0.00003 0.00035 0.00023 0.00058 -0.02108 D53 -0.01562 0.00000 0.00019 0.00001 0.00019 -0.01543 D54 3.11913 0.00009 0.00021 0.00115 0.00135 3.12048 D55 3.12682 -0.00006 -0.00018 -0.00067 -0.00085 3.12597 D56 -0.02161 0.00003 -0.00016 0.00047 0.00031 -0.02130 D57 0.02933 0.00013 -0.00021 0.00190 0.00169 0.03103 D58 3.10969 0.00016 0.00047 0.00172 0.00219 3.11188 D59 -3.10542 0.00004 -0.00023 0.00077 0.00054 -3.10489 D60 -0.02507 0.00007 0.00044 0.00059 0.00103 -0.02404 D61 3.12214 0.00010 0.00436 0.00032 0.00468 3.12682 D62 0.04199 0.00012 0.00239 0.00161 0.00400 0.04599 D63 -0.01276 0.00004 -0.00284 -0.00068 -0.00353 -0.01629 D64 -3.09291 0.00006 -0.00482 0.00061 -0.00420 -3.09712 D65 3.12857 0.00002 -0.00252 -0.00042 -0.00294 3.12563 D66 0.04873 0.00003 -0.00446 -0.00009 -0.00455 0.04418 D67 -0.01972 0.00008 0.00468 0.00058 0.00527 -0.01445 D68 -3.09955 0.00009 0.00274 0.00091 0.00366 -3.09590 D69 0.03097 -0.00012 -0.00029 0.00036 0.00007 0.03103 D70 -3.10498 -0.00004 -0.00034 0.00053 0.00019 -3.10479 D71 3.11092 -0.00012 0.00179 -0.00102 0.00078 3.11170 D72 -0.02503 -0.00004 0.00174 -0.00084 0.00090 -0.02413 D73 -0.01704 0.00007 0.00170 0.00007 0.00177 -0.01527 D74 3.12601 0.00005 -0.00008 0.00006 -0.00001 3.12600 D75 3.11890 -0.00001 0.00175 -0.00011 0.00165 3.12054 D76 -0.02123 -0.00003 -0.00002 -0.00012 -0.00014 -0.02137 D77 -0.01541 0.00005 0.00014 -0.00018 -0.00004 -0.01546 D78 3.12155 -0.00003 -0.00137 0.00001 -0.00135 3.12020 D79 3.12472 0.00007 0.00191 -0.00017 0.00174 3.12646 D80 -0.02151 -0.00001 0.00041 0.00002 0.00043 -0.02107 D81 0.03372 -0.00013 -0.00336 -0.00017 -0.00353 0.03019 D82 3.11333 -0.00013 -0.00130 -0.00056 -0.00186 3.11147 D83 -3.10325 -0.00005 -0.00187 -0.00036 -0.00223 -3.10548 D84 -0.02363 -0.00005 0.00019 -0.00075 -0.00056 -0.02419 Item Value Threshold Converged? Maximum Force 0.004260 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.142563 0.001800 NO RMS Displacement 0.033005 0.001200 NO Predicted change in Energy=-1.373261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243692 -0.637110 0.015425 2 6 0 0.196001 0.005144 1.252703 3 6 0 1.327073 0.644248 1.760458 4 6 0 2.509901 0.628413 1.045249 5 6 0 2.575735 -0.000804 -0.220409 6 6 0 1.411427 -0.627402 -0.724280 7 1 0 1.453560 -1.150065 -1.670314 8 6 0 3.805463 -0.004206 -0.981479 9 6 0 3.762282 0.066047 -2.424917 10 6 0 4.721300 -0.614861 -3.211382 11 6 0 4.664215 -0.559184 -4.591465 12 6 0 3.677967 0.201873 -5.218927 13 6 0 2.733363 0.895521 -4.462494 14 6 0 2.759443 0.816829 -3.082606 15 1 0 2.042893 1.377719 -2.497874 16 1 0 1.982309 1.500239 -4.954475 17 1 0 3.645329 0.254394 -6.300396 18 1 0 5.382539 -1.111192 -5.184021 19 1 0 5.469934 -1.227902 -2.727983 20 6 0 5.078293 -0.077252 -0.299364 21 6 0 5.217368 -0.822951 0.895026 22 6 0 6.440813 -0.903536 1.533482 23 6 0 7.541647 -0.216729 1.021535 24 6 0 7.422300 0.539455 -0.144446 25 6 0 6.212336 0.597067 -0.810505 26 1 0 6.115421 1.206605 -1.698758 27 1 0 8.275023 1.086313 -0.526066 28 1 0 8.495103 -0.270705 1.532815 29 1 0 6.544299 -1.504510 2.427870 30 1 0 4.372501 -1.378789 1.278636 31 1 0 3.377456 1.148506 1.428409 32 1 0 1.278722 1.157690 2.712233 33 1 0 -0.725032 0.007474 1.822849 34 1 0 -0.631594 -1.148285 -0.364583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394855 0.000000 3 C 2.420894 1.394846 0.000000 4 C 2.792451 2.405335 1.382337 0.000000 5 C 2.428770 2.798791 2.428802 1.414969 0.000000 6 C 1.382339 2.405376 2.792512 2.432066 1.414964 7 H 2.137433 3.385261 3.873726 3.413667 2.163863 8 C 3.752412 4.244982 3.752482 2.487230 1.446192 9 C 4.339374 5.123179 4.876671 3.731858 2.504440 10 C 5.519216 6.386767 6.150229 4.955292 3.731814 11 C 6.385180 7.378191 7.275416 6.150122 4.876440 12 C 6.316374 7.351516 7.377954 6.386409 5.122615 13 C 5.347820 6.316206 6.384820 5.518742 4.338610 14 C 4.247438 5.101467 5.053388 4.139681 2.982356 15 H 3.689624 4.400204 4.379928 3.651476 2.714976 16 H 5.682513 6.629877 6.800910 6.085649 5.001667 17 H 7.228797 8.307183 8.396645 7.442283 6.178624 18 H 7.325758 8.341330 8.231290 7.076868 5.809350 19 H 5.932025 6.721654 6.388610 5.142468 4.021205 20 C 4.877079 5.123717 4.339940 2.983720 2.504970 21 C 5.054273 5.101745 4.246885 3.075614 2.983009 22 C 6.385905 6.316820 5.347661 4.247035 4.339341 23 C 7.378965 7.352631 6.317295 5.102284 5.123410 24 C 7.276144 7.379493 6.386817 5.055191 4.877176 25 C 6.150614 6.387761 5.520676 4.141597 3.732362 26 H 6.388655 6.722661 5.933860 4.567675 4.021534 27 H 8.231990 8.342874 7.327865 5.992940 5.810089 28 H 8.397768 8.308409 7.229772 6.071967 6.179446 29 H 6.802199 6.630306 5.681729 4.768372 5.002400 30 H 4.380965 4.399897 3.687744 2.748201 2.715574 31 H 3.873683 3.385234 2.137429 1.081647 2.163855 32 H 3.400789 2.151947 1.082514 2.138871 3.409507 33 H 2.149580 1.083223 2.149537 3.384526 3.882014 34 H 1.082512 2.151958 3.400786 3.874696 3.409466 6 7 8 9 10 6 C 0.000000 7 H 1.081635 0.000000 8 C 2.487154 2.705353 0.000000 9 C 2.983213 2.716349 1.445792 0.000000 10 C 4.140181 3.652322 2.486790 1.414878 0.000000 11 C 5.053752 4.380704 3.751993 2.428647 1.382384 12 C 5.101643 4.400952 4.244372 2.798580 2.405376 13 C 4.247477 3.690337 3.751850 2.428666 2.792566 14 C 3.076467 2.751103 2.486562 1.414890 2.432119 15 H 2.750435 2.724309 2.704778 2.163817 3.413698 16 H 4.769415 4.253164 4.622980 3.409380 3.874802 17 H 6.071322 5.311686 5.327607 3.881814 3.384571 18 H 5.991083 5.271102 4.623196 3.409366 2.138897 19 H 4.565842 4.154032 2.705212 2.163846 1.081641 20 C 3.732174 4.021085 1.445930 2.504077 2.982670 21 C 4.140721 4.566642 2.486983 3.732240 4.141494 22 C 5.519824 5.932771 3.752184 4.876837 5.055076 23 C 6.387184 6.721753 4.244561 5.122656 5.102005 24 C 6.150476 6.388161 3.752026 4.338249 4.246639 25 C 4.955349 5.141759 2.486724 2.981790 3.075088 26 H 5.142057 5.223759 2.704895 2.713936 2.747608 27 H 7.077079 7.269322 4.623158 5.001141 4.768004 28 H 7.443129 7.785668 5.327796 6.178725 6.071856 29 H 6.087014 6.544949 4.623396 5.809976 5.992993 30 H 3.652973 4.155579 2.705389 4.021968 4.567878 31 H 3.413676 4.311251 2.705456 4.020936 5.142280 32 H 3.874762 4.956109 4.623627 5.809480 7.076898 33 H 3.384580 4.276487 5.328206 6.179234 7.442668 34 H 2.138840 2.460245 4.623522 5.002572 6.086237 11 12 13 14 15 11 C 0.000000 12 C 1.394849 0.000000 13 C 2.420948 1.394853 0.000000 14 C 2.792530 2.405354 1.382377 0.000000 15 H 3.873764 3.385294 2.137522 1.081644 0.000000 16 H 3.400826 2.151963 1.082502 2.138897 2.460401 17 H 2.149531 1.083235 2.149560 3.384568 4.276545 18 H 1.082508 2.151957 3.400827 3.874769 4.956137 19 H 2.137506 3.385293 3.873793 3.413714 4.311244 20 C 4.338877 5.122590 4.876130 3.731338 4.020453 21 C 5.520609 6.387522 6.150321 4.954980 5.141207 22 C 6.386693 7.379043 7.275542 6.149829 6.387304 23 C 6.316855 7.351641 7.377755 6.386055 6.720477 24 C 5.346963 6.315406 6.384235 5.518329 5.931217 25 C 4.246086 5.100332 5.052657 4.139228 4.565182 26 H 3.686701 4.397985 4.378736 3.650966 4.153716 27 H 5.680939 6.628583 6.800137 6.085240 6.543118 28 H 7.229504 8.307476 8.396515 7.441951 7.784264 29 H 7.327988 8.342728 8.231677 7.076658 7.268621 30 H 5.934217 6.723035 6.389040 5.142288 5.223738 31 H 6.388335 6.721123 5.931407 4.565217 4.153227 32 H 8.231234 8.341059 7.325396 5.990732 5.270444 33 H 8.396934 8.307274 7.228739 6.071252 5.311085 34 H 6.801409 6.630226 5.682690 4.769534 4.252588 16 17 18 19 20 16 H 0.000000 17 H 2.475735 0.000000 18 H 4.293462 2.475684 0.000000 19 H 4.956163 4.276507 2.460362 0.000000 20 C 5.808929 6.178654 5.002146 2.715800 0.000000 21 C 7.076685 7.443525 6.088117 3.654308 1.414911 22 C 8.231037 8.397926 6.803521 4.382682 2.428688 23 C 8.340679 8.307462 6.631043 4.401517 2.798632 24 C 7.324820 7.227896 5.681775 3.689166 2.428723 25 C 5.990103 6.070078 4.768055 2.749254 1.414929 26 H 5.269586 5.308779 4.249277 2.720806 2.163846 27 H 7.705868 7.447754 5.906948 4.251183 3.409451 28 H 9.361499 9.227959 7.450527 5.312464 3.881867 29 H 9.183642 9.363781 7.710075 5.273859 3.409405 30 H 7.270041 7.787027 6.546580 4.156937 2.163844 31 H 6.543039 7.784960 7.269856 5.225072 2.716713 32 H 7.706542 9.361850 9.183678 7.270024 5.003152 33 H 7.449172 9.227574 9.362160 7.785488 6.179769 34 H 5.908831 7.449393 7.707019 6.543748 5.809834 21 22 23 24 25 21 C 0.000000 22 C 1.382367 0.000000 23 C 2.405366 1.394858 0.000000 24 C 2.792558 2.420946 1.394837 0.000000 25 C 2.432128 2.792541 2.405349 1.382378 0.000000 26 H 3.413695 3.873751 3.385261 2.137500 1.081629 27 H 3.874796 3.400817 2.151936 1.082508 2.138912 28 H 3.384568 2.149554 1.083235 2.149528 3.384554 29 H 2.138897 1.082502 2.151943 3.400807 3.874778 30 H 1.081625 2.137458 3.385258 3.873770 3.413724 31 H 2.748893 3.688641 4.401125 4.382417 3.654225 32 H 4.768449 5.682014 6.631117 6.803409 6.088064 33 H 6.071455 7.229315 8.308450 8.398349 7.443738 34 H 5.991895 7.326765 8.342121 8.231776 7.077038 26 27 28 29 30 26 H 0.000000 27 H 2.460397 0.000000 28 H 4.276493 2.475666 0.000000 29 H 4.956121 4.293426 2.475689 0.000000 30 H 4.311253 4.956143 4.276483 2.460336 0.000000 31 H 4.156801 5.273518 5.311814 4.250448 2.720251 32 H 6.546212 7.709727 7.450335 5.907154 4.249752 33 H 7.786618 9.363881 9.228889 7.449518 5.310624 34 H 7.269646 9.184080 9.363058 7.708315 5.272027 31 32 33 34 31 H 0.000000 32 H 2.460279 0.000000 33 H 4.276441 2.475688 0.000000 34 H 4.956062 4.293439 2.475756 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.680050 -0.223193 -0.698214 2 6 0 4.150744 0.888802 0.000022 3 6 0 3.265883 1.710675 0.697977 4 6 0 1.911149 1.436077 0.685837 5 6 0 1.413996 0.302765 -0.000152 6 6 0 2.331629 -0.527303 -0.686491 7 1 0 1.965956 -1.373898 -1.251728 8 6 0 -0.000170 0.000100 -0.000562 9 6 0 -0.444839 -1.375613 -0.000084 10 6 0 -1.622146 -1.755620 -0.686687 11 6 0 -2.032585 -3.075618 -0.698205 12 6 0 -1.304885 -4.038763 0.000657 13 6 0 -0.151090 -3.682860 0.699015 14 6 0 0.288153 -2.372182 0.686563 15 1 0 1.167554 -2.093850 1.251486 16 1 0 0.398655 -4.431017 1.255659 17 1 0 -1.637779 -5.069577 0.000892 18 1 0 -2.916167 -3.361203 -1.254574 19 1 0 -2.172620 -1.015886 -1.252124 20 6 0 -0.969667 1.072847 -0.000857 21 6 0 -0.708592 2.283858 -0.684427 22 6 0 -1.646411 3.299389 -0.695880 23 6 0 -2.845682 3.149601 0.000497 24 6 0 -3.115612 1.971347 0.696504 25 6 0 -2.200104 0.935653 0.684144 26 1 0 -2.399628 0.034191 1.247595 27 1 0 -4.039344 1.868549 1.251459 28 1 0 -3.571799 3.953437 0.001032 29 1 0 -1.450887 4.208355 -1.250281 30 1 0 0.208290 2.391661 -1.248003 31 1 0 1.230738 2.058896 1.250724 32 1 0 3.639215 2.561090 1.254083 33 1 0 5.209954 1.115621 0.000118 34 1 0 4.368926 -0.846136 -1.254293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3995546 0.3994567 0.2146595 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1266.3289928641 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.12D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 5.78D-07 NBFU= 599 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.990201 0.000156 -0.001159 -0.139646 Ang= 16.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -733.015028881 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024654 -0.000002113 0.000035150 2 6 0.000020801 -0.000007369 -0.000011516 3 6 -0.000029100 -0.000011364 0.000007116 4 6 0.000125327 -0.000026937 -0.000098490 5 6 0.000204555 -0.000058972 -0.000039502 6 6 0.000125646 0.000096149 -0.000089942 7 1 0.000020352 0.000024807 -0.000058986 8 6 -0.000043094 0.000018053 0.000117978 9 6 -0.000094460 -0.000061649 0.000120329 10 6 0.000048312 0.000062128 0.000016036 11 6 -0.000010636 -0.000004722 0.000017746 12 6 -0.000008088 -0.000007613 -0.000001257 13 6 0.000015041 -0.000001820 0.000009371 14 6 -0.000015224 -0.000038205 0.000022967 15 1 -0.000023049 -0.000013042 0.000035579 16 1 -0.000003821 -0.000005961 -0.000002825 17 1 0.000002173 0.000005923 0.000004642 18 1 -0.000002471 0.000002112 -0.000000681 19 1 0.000024465 0.000003952 0.000042941 20 6 -0.000249180 0.000128092 0.000004998 21 6 -0.000025234 -0.000005886 -0.000031422 22 6 -0.000009268 0.000001716 -0.000011779 23 6 -0.000003833 0.000010480 0.000012628 24 6 -0.000020852 0.000022595 0.000003987 25 6 -0.000005671 -0.000104267 -0.000070864 26 1 -0.000016492 -0.000008719 -0.000035157 27 1 -0.000002822 0.000000259 0.000001212 28 1 -0.000001105 -0.000009801 -0.000007555 29 1 -0.000002920 0.000007692 0.000007723 30 1 -0.000047978 0.000001414 0.000007227 31 1 0.000053234 -0.000017025 -0.000001575 32 1 0.000002397 -0.000003858 -0.000004132 33 1 -0.000005311 0.000003041 -0.000004852 34 1 0.000002959 0.000000910 0.000002910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249180 RMS 0.000052076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560780 RMS 0.000071429 Search for a local minimum. Step number 13 out of a maximum of 187 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 4 5 6 9 8 10 7 11 12 13 DE= -1.36D-04 DEPred=-1.37D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.7838D-01 3.2237D-01 Trust test= 9.91D-01 RLast= 1.07D-01 DXMaxT set to 1.78D-01 ITU= 1 0 0 0 -1 -1 0 0 0 -1 1 1 0 Eigenvalues --- 0.00910 0.01012 0.01257 0.01460 0.01522 Eigenvalues --- 0.01724 0.01834 0.01871 0.01929 0.01991 Eigenvalues --- 0.01995 0.02004 0.02116 0.02157 0.02203 Eigenvalues --- 0.02265 0.02298 0.02299 0.02304 0.02305 Eigenvalues --- 0.02308 0.02308 0.02309 0.02311 0.02311 Eigenvalues --- 0.02311 0.02313 0.02369 0.02456 0.03078 Eigenvalues --- 0.04780 0.13094 0.15936 0.15972 0.15985 Eigenvalues --- 0.15989 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16010 Eigenvalues --- 0.16122 0.21408 0.21945 0.21999 0.22003 Eigenvalues --- 0.22003 0.22031 0.22827 0.23324 0.23500 Eigenvalues --- 0.24929 0.24991 0.25594 0.28018 0.29547 Eigenvalues --- 0.33908 0.35151 0.35677 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35679 0.35684 0.35685 Eigenvalues --- 0.35685 0.36735 0.38277 0.39110 0.39173 Eigenvalues --- 0.39354 0.39380 0.39388 0.39410 0.39480 Eigenvalues --- 0.39507 0.41071 0.41595 0.44972 0.45107 Eigenvalues --- 0.45119 0.45324 0.46572 0.46700 0.47094 Eigenvalues --- 0.48276 0.48467 0.48482 0.48498 0.48704 Eigenvalues --- 0.49062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-3.92147013D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01793 -0.00712 -0.01081 Iteration 1 RMS(Cart)= 0.00255329 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63589 0.00001 0.00001 -0.00004 -0.00003 2.63586 R2 2.61224 0.00002 0.00000 0.00009 0.00009 2.61233 R3 2.04565 -0.00000 0.00000 -0.00001 -0.00001 2.04564 R4 2.63588 0.00002 0.00000 -0.00001 -0.00001 2.63587 R5 2.04700 0.00000 0.00000 0.00001 0.00001 2.04700 R6 2.61224 0.00002 0.00000 0.00008 0.00008 2.61232 R7 2.04566 -0.00001 0.00000 -0.00002 -0.00002 2.04564 R8 2.67390 -0.00015 0.00001 -0.00029 -0.00028 2.67363 R9 2.04402 0.00003 0.00001 0.00001 0.00002 2.04404 R10 2.67389 -0.00014 -0.00000 -0.00025 -0.00025 2.67365 R11 2.73291 -0.00056 0.00004 -0.00087 -0.00082 2.73208 R12 2.04399 0.00004 0.00001 0.00001 0.00002 2.04402 R13 2.73215 -0.00027 0.00002 -0.00043 -0.00040 2.73175 R14 2.73241 -0.00040 0.00004 -0.00093 -0.00089 2.73152 R15 2.67373 -0.00005 -0.00000 0.00006 0.00006 2.67379 R16 2.67375 -0.00005 -0.00001 0.00007 0.00006 2.67382 R17 2.61233 -0.00002 0.00000 -0.00004 -0.00004 2.61228 R18 2.04401 0.00003 0.00001 0.00003 0.00005 2.04405 R19 2.63588 0.00002 0.00001 0.00001 0.00001 2.63589 R20 2.04564 -0.00000 0.00000 -0.00001 -0.00001 2.04564 R21 2.63589 0.00001 0.00000 0.00000 0.00001 2.63589 R22 2.04702 -0.00000 -0.00000 -0.00001 -0.00001 2.04701 R23 2.61231 -0.00001 0.00000 -0.00004 -0.00004 2.61227 R24 2.04563 0.00000 0.00000 0.00000 0.00000 2.04564 R25 2.04401 0.00003 0.00001 -0.00001 0.00001 2.04402 R26 2.67379 -0.00005 0.00000 -0.00001 -0.00001 2.67379 R27 2.67383 -0.00007 0.00000 -0.00002 -0.00002 2.67381 R28 2.61229 -0.00002 -0.00000 -0.00005 -0.00005 2.61225 R29 2.04397 0.00004 0.00001 0.00004 0.00005 2.04403 R30 2.63590 0.00002 0.00000 0.00002 0.00002 2.63592 R31 2.04563 0.00000 0.00000 0.00001 0.00001 2.04564 R32 2.63586 0.00002 0.00001 0.00002 0.00003 2.63589 R33 2.04702 -0.00000 0.00000 -0.00001 -0.00001 2.04701 R34 2.61232 -0.00002 -0.00000 -0.00003 -0.00003 2.61228 R35 2.04564 -0.00000 0.00000 -0.00001 -0.00001 2.04564 R36 2.04398 0.00003 0.00001 0.00002 0.00003 2.04401 A1 2.09475 -0.00002 -0.00001 -0.00004 -0.00005 2.09470 A2 2.09574 0.00001 -0.00000 -0.00001 -0.00001 2.09573 A3 2.09268 0.00001 0.00001 0.00005 0.00006 2.09274 A4 2.10150 0.00002 0.00002 0.00002 0.00004 2.10155 A5 2.09087 -0.00001 -0.00001 -0.00004 -0.00006 2.09081 A6 2.09081 -0.00000 -0.00001 0.00002 0.00001 2.09082 A7 2.09471 -0.00002 -0.00001 -0.00001 -0.00002 2.09468 A8 2.09574 0.00001 -0.00000 -0.00001 -0.00001 2.09572 A9 2.09273 0.00001 0.00001 0.00002 0.00003 2.09276 A10 2.10331 -0.00008 -0.00002 -0.00012 -0.00014 2.10317 A11 2.09153 0.00007 0.00003 0.00015 0.00018 2.09172 A12 2.08674 0.00001 -0.00002 0.00000 -0.00001 2.08673 A13 2.06822 0.00017 0.00003 0.00026 0.00029 2.06851 A14 2.10753 -0.00008 0.00001 -0.00027 -0.00026 2.10728 A15 2.10743 -0.00009 -0.00004 0.00000 -0.00004 2.10740 A16 2.10327 -0.00007 -0.00002 -0.00010 -0.00012 2.10314 A17 2.09156 0.00007 0.00004 0.00008 0.00012 2.09167 A18 2.08678 0.00000 -0.00002 0.00003 0.00001 2.08679 A19 2.09427 -0.00003 -0.00004 0.00017 0.00012 2.09439 A20 2.09484 -0.00011 0.00005 -0.00056 -0.00052 2.09432 A21 2.09408 0.00014 0.00001 0.00039 0.00040 2.09448 A22 2.10752 -0.00005 0.00001 -0.00006 -0.00005 2.10747 A23 2.10718 -0.00003 -0.00004 0.00015 0.00010 2.10728 A24 2.06849 0.00008 0.00004 -0.00008 -0.00005 2.06844 A25 2.10314 -0.00004 -0.00002 0.00005 0.00003 2.10317 A26 2.08687 -0.00001 -0.00002 -0.00013 -0.00016 2.08672 A27 2.09160 0.00005 0.00004 0.00007 0.00011 2.09171 A28 2.09470 -0.00001 -0.00001 -0.00001 -0.00002 2.09469 A29 2.09271 0.00001 0.00001 0.00006 0.00007 2.09278 A30 2.09576 0.00000 -0.00000 -0.00005 -0.00005 2.09570 A31 2.10158 0.00001 0.00001 0.00000 0.00002 2.10160 A32 2.09078 -0.00000 -0.00001 0.00001 0.00000 2.09078 A33 2.09082 -0.00001 -0.00001 -0.00001 -0.00002 2.09080 A34 2.09468 -0.00001 -0.00001 0.00001 0.00000 2.09468 A35 2.09577 0.00000 -0.00000 -0.00005 -0.00005 2.09572 A36 2.09273 0.00001 0.00001 0.00004 0.00005 2.09278 A37 2.10316 -0.00004 -0.00002 0.00004 0.00002 2.10318 A38 2.08680 -0.00001 -0.00003 -0.00004 -0.00007 2.08674 A39 2.09163 0.00004 0.00005 0.00001 0.00005 2.09169 A40 2.10758 -0.00008 -0.00001 -0.00017 -0.00018 2.10740 A41 2.10719 -0.00002 -0.00001 0.00015 0.00014 2.10733 A42 2.06842 0.00009 0.00002 0.00002 0.00004 2.06846 A43 2.10318 -0.00004 -0.00001 -0.00000 -0.00001 2.10317 A44 2.08684 -0.00000 -0.00002 -0.00001 -0.00004 2.08680 A45 2.09157 0.00004 0.00003 0.00004 0.00008 2.09165 A46 2.09470 -0.00001 -0.00000 -0.00000 -0.00001 2.09469 A47 2.09274 0.00001 0.00001 0.00001 0.00002 2.09276 A48 2.09573 0.00001 -0.00000 -0.00001 -0.00001 2.09571 A49 2.10159 0.00001 0.00001 0.00001 0.00002 2.10161 A50 2.09081 -0.00001 -0.00001 -0.00001 -0.00001 2.09079 A51 2.09079 -0.00000 -0.00001 -0.00000 -0.00001 2.09079 A52 2.09469 -0.00001 -0.00001 -0.00002 -0.00002 2.09466 A53 2.09574 0.00001 -0.00000 -0.00002 -0.00002 2.09571 A54 2.09274 0.00000 0.00001 0.00004 0.00005 2.09279 A55 2.10319 -0.00004 -0.00001 -0.00000 -0.00002 2.10318 A56 2.08681 0.00000 -0.00002 -0.00005 -0.00007 2.08674 A57 2.09162 0.00004 0.00003 0.00002 0.00005 2.09167 D1 -0.01550 0.00000 0.00001 0.00011 0.00012 -0.01539 D2 3.12627 -0.00000 -0.00002 -0.00004 -0.00005 3.12622 D3 3.12033 0.00001 0.00000 0.00011 0.00012 3.12045 D4 -0.02108 0.00000 -0.00002 -0.00003 -0.00005 -0.02113 D5 0.03049 0.00001 0.00003 0.00014 0.00018 0.03066 D6 3.11140 0.00002 0.00002 0.00025 0.00027 3.11166 D7 -3.10536 0.00000 0.00004 0.00014 0.00018 -3.10518 D8 -0.02445 0.00001 0.00002 0.00025 0.00027 -0.02418 D9 -0.01533 -0.00000 -0.00002 -0.00001 -0.00003 -0.01535 D10 3.12058 -0.00000 -0.00005 -0.00007 -0.00012 3.12047 D11 3.12609 0.00000 0.00000 0.00014 0.00014 3.12623 D12 -0.02119 0.00001 -0.00002 0.00008 0.00005 -0.02114 D13 0.03095 -0.00001 -0.00001 -0.00035 -0.00036 0.03059 D14 3.11158 0.00001 -0.00004 0.00026 0.00022 3.11180 D15 -3.10497 -0.00001 0.00002 -0.00029 -0.00027 -3.10524 D16 -0.02434 0.00001 -0.00001 0.00032 0.00031 -0.02403 D17 -0.01596 0.00002 0.00005 0.00059 0.00064 -0.01532 D18 3.12634 0.00000 -0.00004 0.00017 0.00013 3.12647 D19 -3.09676 -0.00001 0.00007 -0.00002 0.00006 -3.09670 D20 0.04553 -0.00002 -0.00001 -0.00044 -0.00045 0.04508 D21 -0.01489 -0.00002 -0.00006 -0.00049 -0.00055 -0.01544 D22 -3.09596 -0.00003 -0.00005 -0.00059 -0.00064 -3.09660 D23 3.12600 -0.00000 0.00003 -0.00007 -0.00004 3.12596 D24 0.04493 -0.00001 0.00004 -0.00018 -0.00013 0.04479 D25 -2.54186 -0.00013 0.00028 -0.00322 -0.00294 -2.54480 D26 0.59925 -0.00012 -0.00025 -0.00241 -0.00267 0.59659 D27 0.60045 -0.00014 0.00019 -0.00365 -0.00346 0.59699 D28 -2.54162 -0.00013 -0.00034 -0.00284 -0.00319 -2.54481 D29 -2.54184 -0.00011 -0.00063 -0.00138 -0.00201 -2.54385 D30 0.59918 -0.00010 -0.00069 -0.00064 -0.00134 0.59785 D31 0.60023 -0.00012 -0.00009 -0.00219 -0.00229 0.59794 D32 -2.54194 -0.00011 -0.00015 -0.00145 -0.00161 -2.54355 D33 0.59709 -0.00009 0.00069 -0.00039 0.00030 0.59739 D34 -2.54295 -0.00011 0.00066 -0.00157 -0.00091 -2.54386 D35 -2.54498 -0.00008 0.00016 0.00042 0.00057 -2.54441 D36 0.59817 -0.00010 0.00013 -0.00076 -0.00064 0.59753 D37 3.12598 -0.00000 -0.00004 0.00028 0.00024 3.12621 D38 0.04472 -0.00001 -0.00003 0.00046 0.00043 0.04514 D39 -0.01506 -0.00001 0.00002 -0.00044 -0.00042 -0.01548 D40 -3.09631 -0.00001 0.00003 -0.00026 -0.00024 -3.09655 D41 3.12625 0.00000 0.00002 -0.00012 -0.00011 3.12614 D42 0.04523 -0.00002 0.00002 -0.00025 -0.00023 0.04500 D43 -0.01591 0.00001 -0.00004 0.00060 0.00056 -0.01535 D44 -3.09693 -0.00001 -0.00004 0.00047 0.00043 -3.09649 D45 0.03064 0.00000 0.00002 0.00005 0.00007 0.03071 D46 -3.10521 -0.00000 -0.00000 0.00009 0.00008 -3.10513 D47 3.11174 0.00001 0.00001 -0.00013 -0.00013 3.11161 D48 -0.02412 0.00000 -0.00001 -0.00010 -0.00011 -0.02423 D49 -0.01553 0.00000 -0.00003 0.00019 0.00016 -0.01536 D50 3.12626 -0.00000 -0.00002 -0.00005 -0.00007 3.12619 D51 3.12032 0.00000 -0.00001 0.00016 0.00015 3.12047 D52 -0.02108 0.00000 0.00000 -0.00008 -0.00008 -0.02116 D53 -0.01543 -0.00000 -0.00000 -0.00003 -0.00003 -0.01545 D54 3.12048 0.00000 0.00002 -0.00009 -0.00007 3.12041 D55 3.12597 0.00000 -0.00001 0.00021 0.00020 3.12618 D56 -0.02130 0.00001 0.00001 0.00015 0.00016 -0.02114 D57 0.03103 -0.00000 0.00004 -0.00037 -0.00034 0.03069 D58 3.11188 0.00001 0.00003 -0.00024 -0.00022 3.11166 D59 -3.10489 -0.00001 0.00002 -0.00031 -0.00029 -3.10518 D60 -0.02404 0.00001 0.00001 -0.00018 -0.00017 -0.02421 D61 3.12682 0.00000 -0.00002 0.00008 0.00006 3.12688 D62 0.04599 -0.00002 0.00001 -0.00046 -0.00045 0.04554 D63 -0.01629 0.00002 0.00001 0.00123 0.00124 -0.01505 D64 -3.09712 0.00000 0.00004 0.00069 0.00073 -3.09639 D65 3.12563 -0.00001 0.00001 -0.00005 -0.00005 3.12558 D66 0.04418 -0.00000 0.00003 0.00052 0.00055 0.04473 D67 -0.01445 -0.00003 -0.00002 -0.00121 -0.00123 -0.01567 D68 -3.09590 -0.00002 -0.00000 -0.00063 -0.00063 -3.09653 D69 0.03103 -0.00001 0.00001 -0.00056 -0.00055 0.03048 D70 -3.10479 -0.00001 0.00001 -0.00062 -0.00061 -3.10540 D71 3.11170 0.00001 -0.00003 -0.00002 -0.00005 3.11165 D72 -0.02413 0.00001 -0.00003 -0.00008 -0.00011 -0.02423 D73 -0.01527 -0.00000 -0.00001 -0.00017 -0.00018 -0.01545 D74 3.12600 0.00000 0.00000 0.00020 0.00020 3.12619 D75 3.12054 0.00000 -0.00001 -0.00011 -0.00012 3.12043 D76 -0.02137 0.00001 -0.00000 0.00026 0.00026 -0.02112 D77 -0.01546 0.00000 -0.00000 0.00020 0.00019 -0.01526 D78 3.12020 0.00001 0.00001 0.00029 0.00030 3.12049 D79 3.12646 -0.00001 -0.00002 -0.00017 -0.00018 3.12628 D80 -0.02107 -0.00000 -0.00000 -0.00008 -0.00008 -0.02115 D81 0.03019 0.00001 0.00002 0.00050 0.00052 0.03071 D82 3.11147 0.00001 -0.00000 -0.00008 -0.00008 3.11139 D83 -3.10548 0.00001 0.00001 0.00041 0.00042 -3.10506 D84 -0.02419 0.00000 -0.00001 -0.00017 -0.00018 -0.02437 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.010750 0.001800 NO RMS Displacement 0.002553 0.001200 NO Predicted change in Energy=-1.960783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243459 -0.633918 0.014364 2 6 0 0.197171 0.005479 1.253154 3 6 0 1.329295 0.641868 1.761969 4 6 0 2.511850 0.626102 1.046225 5 6 0 2.576238 -0.000606 -0.220588 6 6 0 1.410996 -0.624133 -0.725736 7 1 0 1.452104 -1.144376 -1.673164 8 6 0 3.805403 -0.003951 -0.981740 9 6 0 3.762012 0.065654 -2.424991 10 6 0 4.722629 -0.613364 -3.211195 11 6 0 4.665625 -0.558171 -4.591277 12 6 0 3.677848 0.200647 -5.219062 13 6 0 2.731789 0.892656 -4.462942 14 6 0 2.757930 0.814513 -3.083046 15 1 0 2.040354 1.374302 -2.498508 16 1 0 1.979592 1.495696 -4.955239 17 1 0 3.645278 0.252880 -6.300542 18 1 0 5.385154 -1.108798 -5.183647 19 1 0 5.472386 -1.224768 -2.727409 20 6 0 5.077648 -0.076645 -0.299493 21 6 0 5.216355 -0.822427 0.894884 22 6 0 6.439514 -0.902768 1.533865 23 6 0 7.540568 -0.216164 1.022092 24 6 0 7.421779 0.539401 -0.144364 25 6 0 6.212094 0.596763 -0.810916 26 1 0 6.115508 1.205866 -1.699521 27 1 0 8.274755 1.085867 -0.525968 28 1 0 8.493851 -0.270098 1.533688 29 1 0 6.542635 -1.503342 2.428568 30 1 0 4.371266 -1.378124 1.278286 31 1 0 3.380434 1.143902 1.430192 32 1 0 1.281965 1.153206 2.714917 33 1 0 -0.723686 0.007819 1.823591 34 1 0 -0.632719 -1.142913 -0.366501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394838 0.000000 3 C 2.420907 1.394842 0.000000 4 C 2.792487 2.405355 1.382381 0.000000 5 C 2.428609 2.798556 2.428615 1.414823 0.000000 6 C 1.382384 2.405367 2.792510 2.432039 1.414832 7 H 2.137555 3.385316 3.873743 3.413609 2.163761 8 C 3.751869 4.244311 3.751817 2.486541 1.445756 9 C 4.338210 5.122545 4.876553 3.731802 2.503965 10 C 5.519747 6.386952 6.150015 4.954739 3.731782 11 C 6.385391 7.378493 7.275639 6.150014 4.876406 12 C 6.315083 7.351380 7.378697 6.387048 5.122381 13 C 5.344949 6.315467 6.385875 5.519995 4.338165 14 C 4.244344 5.100456 5.054203 4.140885 2.981794 15 H 3.684603 4.398405 4.381064 3.653387 2.714122 16 H 5.678588 6.628870 6.802411 6.087451 5.001183 17 H 7.227504 8.307164 8.397569 7.443046 6.178425 18 H 7.326790 8.342014 8.231428 7.076515 5.809480 19 H 5.933641 6.722074 6.387805 5.141090 4.021243 20 C 4.876314 5.122159 4.337746 2.981296 2.503809 21 C 5.053765 5.099607 4.243257 3.071723 2.981591 22 C 6.385316 6.314314 5.343433 4.242850 4.337845 23 C 7.378199 7.350373 6.313759 5.098823 5.122039 24 C 7.275310 7.377878 6.384588 5.052961 4.876134 25 C 6.149818 6.386650 5.519375 4.140246 3.731593 26 H 6.387735 6.722048 5.933620 4.567449 4.021100 27 H 8.231119 8.341455 7.326064 5.991181 5.809198 28 H 8.397004 8.305994 7.225971 6.068371 6.178046 29 H 6.801757 6.627447 5.676724 4.763678 5.000855 30 H 4.380654 4.397506 3.683464 2.743757 2.714094 31 H 3.873735 3.385337 2.137589 1.081658 2.163725 32 H 3.400778 2.151930 1.082505 2.138923 3.409343 33 H 2.149535 1.083228 2.149546 3.384563 3.881783 34 H 1.082508 2.151931 3.400783 3.874729 3.409334 6 7 8 9 10 6 C 0.000000 7 H 1.081647 0.000000 8 C 2.486634 2.704931 0.000000 9 C 2.981702 2.713870 1.445579 0.000000 10 C 4.140596 3.652923 2.486595 1.414909 0.000000 11 C 5.053649 4.380153 3.751786 2.428677 1.382361 12 C 5.099888 4.397320 4.244176 2.798596 2.405350 13 C 4.244037 3.683742 3.751708 2.428690 2.792563 14 C 3.072595 2.744120 2.486477 1.414923 2.432139 15 H 2.744550 2.714953 2.704729 2.163809 3.413698 16 H 4.765047 4.245026 4.622902 3.409428 3.874800 17 H 6.069565 5.308009 5.327405 3.881826 3.384542 18 H 5.991811 5.271967 4.623021 3.409415 2.138916 19 H 4.567531 4.156989 2.704919 2.163799 1.081665 20 C 3.731724 4.021391 1.445460 2.503775 2.981965 21 C 4.140831 4.568162 2.486445 3.731671 4.140937 22 C 5.519912 5.934447 3.751624 4.876412 5.054408 23 C 6.386939 6.722750 4.244035 5.122430 5.100908 24 C 6.149904 6.388219 3.751614 4.338155 4.244965 25 C 4.954633 5.141259 2.486403 2.981647 3.073151 26 H 5.140971 5.222228 2.704709 2.713915 2.744972 27 H 7.076383 7.269017 4.622828 5.001197 4.766071 28 H 7.442928 7.786813 5.327266 6.178525 6.070739 29 H 6.087394 6.547256 4.622858 5.809531 5.992613 30 H 3.653465 4.157788 2.704861 4.021187 4.567686 31 H 3.413599 4.311089 2.704733 4.021276 5.141201 32 H 3.874749 4.956116 4.622989 5.809652 7.076563 33 H 3.384569 4.276554 5.327539 6.178615 7.442936 34 H 2.138914 2.460459 4.623060 5.001167 6.087073 11 12 13 14 15 11 C 0.000000 12 C 1.394855 0.000000 13 C 2.420969 1.394856 0.000000 14 C 2.792548 2.405337 1.382354 0.000000 15 H 3.873782 3.385302 2.137538 1.081648 0.000000 16 H 3.400825 2.151936 1.082504 2.138908 2.460479 17 H 2.149534 1.083230 2.149546 3.384538 4.276544 18 H 1.082504 2.151928 3.400820 3.874785 4.956152 19 H 2.137573 3.385337 3.873813 3.413711 4.311195 20 C 4.338322 5.122352 4.876157 3.731410 4.020705 21 C 5.520063 6.387019 6.149868 4.954528 5.140788 22 C 6.386141 7.378777 7.275470 6.149714 6.387306 23 C 6.316026 7.351621 7.378308 6.386555 6.721351 24 C 5.345660 6.315404 6.385210 5.519332 5.932856 25 C 4.244593 5.100104 5.053451 4.140198 4.566831 26 H 3.684595 4.397706 4.379971 3.652483 4.156155 27 H 5.679385 6.628748 6.801586 6.086677 6.545369 28 H 7.228659 8.307534 8.397198 7.442541 7.785260 29 H 7.327670 8.342471 8.231419 7.076322 7.268249 30 H 5.933864 6.722268 6.387960 5.141180 5.222372 31 H 6.388025 6.722408 5.934046 4.567858 4.157353 32 H 8.231552 8.342401 7.327451 5.992459 5.272934 33 H 8.397354 8.307205 7.227984 6.070214 5.309212 34 H 6.801699 6.628235 5.678405 4.765252 4.245838 16 17 18 19 20 16 H 0.000000 17 H 2.475669 0.000000 18 H 4.293415 2.475639 0.000000 19 H 4.956184 4.276569 2.460521 0.000000 20 C 5.809146 6.178418 5.001486 2.714550 0.000000 21 C 7.076317 7.443031 6.087614 3.653551 1.414909 22 C 8.231161 8.397690 6.802874 4.381492 2.428654 23 C 8.341667 8.307482 6.629767 4.399252 2.798576 24 C 7.326419 7.227902 5.679681 3.685722 2.428688 25 C 5.991458 6.069826 4.765873 2.745558 1.414920 26 H 5.271575 5.308447 4.246201 2.716274 2.163808 27 H 7.708144 7.447927 5.904263 4.247193 3.409431 28 H 9.362680 9.228073 7.449162 5.310141 3.881806 29 H 9.183474 9.363565 7.709815 5.273247 3.409394 30 H 7.268823 7.786261 6.546533 4.157112 2.163842 31 H 6.546744 7.786418 7.268867 5.222309 2.713316 32 H 7.709428 9.363457 9.183689 7.268652 5.000641 33 H 7.448089 9.227645 9.363021 7.786025 6.178196 34 H 5.902791 7.447304 7.708492 6.546212 5.809450 21 22 23 24 25 21 C 0.000000 22 C 1.382342 0.000000 23 C 2.405349 1.394868 0.000000 24 C 2.792581 2.420981 1.394851 0.000000 25 C 2.432149 2.792545 2.405329 1.382359 0.000000 26 H 3.413705 3.873771 3.385283 2.137529 1.081645 27 H 3.874818 3.400837 2.151931 1.082504 2.138922 28 H 3.384541 2.149552 1.083231 2.149532 3.384528 29 H 2.138890 1.082505 2.151946 3.400835 3.874784 30 H 1.081652 2.137506 3.385300 3.873818 3.413736 31 H 2.742920 3.682062 4.395798 4.379169 3.652428 32 H 4.763935 5.676463 6.626533 6.800703 6.086650 33 H 6.069258 7.226655 8.306050 8.396668 7.442616 34 H 5.992117 7.327042 8.342042 8.231310 7.076400 26 27 28 29 30 26 H 0.000000 27 H 2.460483 0.000000 28 H 4.276521 2.475647 0.000000 29 H 4.956144 4.293428 2.475671 0.000000 30 H 4.311232 4.956189 4.276524 2.460420 0.000000 31 H 4.156871 5.271083 5.306330 4.243132 2.713934 32 H 6.546234 7.707593 7.445294 5.900330 4.244446 33 H 7.786027 9.362402 9.226282 7.446410 5.308176 34 H 7.268581 9.183462 9.363055 7.708957 5.272620 31 32 33 34 31 H 0.000000 32 H 2.460524 0.000000 33 H 4.276593 2.475684 0.000000 34 H 4.956110 4.293404 2.475674 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590681 -3.639142 -0.695179 2 6 0 1.780930 -3.852332 0.000112 3 6 0 2.389394 -2.807327 0.695325 4 6 0 1.822864 -1.546424 0.683312 5 6 0 0.606368 -1.312191 -0.000059 6 6 0 -0.003097 -2.390834 -0.683308 7 1 0 -0.911132 -2.221320 -1.246068 8 6 0 -0.000202 0.000167 -0.000335 9 6 0 -1.439847 0.131016 -0.000249 10 6 0 -2.069360 1.197353 -0.684796 11 6 0 -3.447285 1.307376 -0.696552 12 6 0 -4.226970 0.384167 0.000154 13 6 0 -3.626190 -0.664398 0.696715 14 6 0 -2.251000 -0.804430 0.684572 15 1 0 -1.786147 -1.601996 1.248277 16 1 0 -4.235313 -1.366341 1.251745 17 1 0 -5.305758 0.482159 0.000293 18 1 0 -3.920132 2.107598 -1.251418 19 1 0 -1.468545 1.898127 -1.248656 20 6 0 0.832971 1.181343 -0.000446 21 6 0 2.071574 1.192770 -0.684329 22 6 0 2.856332 2.330706 -0.695669 23 6 0 2.446661 3.467831 0.000586 24 6 0 1.237641 3.472517 0.696185 25 6 0 0.428333 2.351899 0.683709 26 1 0 -0.495127 2.348559 1.246883 27 1 0 0.934270 4.351253 1.250804 28 1 0 3.071314 4.352815 0.001057 29 1 0 3.786193 2.339567 -1.249832 30 1 0 2.378145 0.321878 -1.247830 31 1 0 2.281844 -0.744660 1.245893 32 1 0 3.302605 -2.983457 1.249259 33 1 0 2.235565 -4.835536 0.000163 34 1 0 0.133419 -4.449046 -1.249065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3997365 0.3995985 0.2146749 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1266.4857163325 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.12D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 5.76D-07 NBFU= 599 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.781039 0.000038 -0.000037 0.624482 Ang= 77.29 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -733.015032068 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000763 -0.000005464 -0.000021927 2 6 0.000008813 0.000002139 0.000001808 3 6 0.000014555 0.000010159 -0.000000145 4 6 -0.000001359 0.000005366 0.000046444 5 6 0.000125659 -0.000009917 -0.000079027 6 6 -0.000038063 -0.000005635 -0.000007378 7 1 0.000008413 -0.000006916 -0.000008507 8 6 -0.000139952 0.000005313 0.000025051 9 6 -0.000006902 0.000025420 -0.000027121 10 6 -0.000007286 0.000012669 0.000040073 11 6 -0.000009419 0.000003951 0.000002662 12 6 0.000002305 0.000007110 -0.000000273 13 6 0.000011210 -0.000008302 -0.000005482 14 6 0.000005551 -0.000031169 0.000019908 15 1 -0.000008956 0.000002294 0.000006466 16 1 -0.000001578 0.000001194 -0.000000043 17 1 -0.000000942 -0.000000332 0.000001308 18 1 0.000004338 0.000001289 0.000002542 19 1 0.000003691 0.000000091 -0.000003166 20 6 0.000060054 -0.000016534 0.000020790 21 6 0.000001585 0.000025444 -0.000004201 22 6 0.000020906 -0.000002767 -0.000002211 23 6 0.000001043 -0.000008014 -0.000001347 24 6 -0.000010165 -0.000017196 0.000013093 25 6 -0.000019271 -0.000002606 0.000003796 26 1 -0.000008471 0.000001096 -0.000014372 27 1 -0.000000308 -0.000001205 -0.000004128 28 1 -0.000002040 0.000000911 0.000000582 29 1 0.000000308 -0.000001835 -0.000000055 30 1 -0.000006223 -0.000001241 -0.000002355 31 1 -0.000010634 0.000013870 -0.000003812 32 1 0.000001145 -0.000001625 0.000001133 33 1 0.000000876 0.000000267 0.000000227 34 1 0.000000354 0.000002177 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139952 RMS 0.000024166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131606 RMS 0.000015498 Search for a local minimum. Step number 14 out of a maximum of 187 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 4 5 6 9 8 10 7 11 12 13 14 DE= -3.19D-06 DEPred=-1.96D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-03 DXNew= 3.0000D-01 2.4235D-02 Trust test= 1.63D+00 RLast= 8.08D-03 DXMaxT set to 1.78D-01 ITU= 1 1 0 0 0 -1 -1 0 0 0 -1 1 1 0 Eigenvalues --- 0.00931 0.01015 0.01257 0.01458 0.01498 Eigenvalues --- 0.01724 0.01820 0.01868 0.01959 0.01992 Eigenvalues --- 0.02004 0.02013 0.02111 0.02150 0.02204 Eigenvalues --- 0.02270 0.02297 0.02300 0.02304 0.02305 Eigenvalues --- 0.02306 0.02308 0.02309 0.02311 0.02311 Eigenvalues --- 0.02312 0.02314 0.02379 0.02431 0.03072 Eigenvalues --- 0.04686 0.13175 0.15937 0.15980 0.15984 Eigenvalues --- 0.15989 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16010 Eigenvalues --- 0.16130 0.21435 0.21951 0.21998 0.22002 Eigenvalues --- 0.22006 0.22029 0.22809 0.23417 0.23507 Eigenvalues --- 0.24819 0.24989 0.25550 0.27930 0.29412 Eigenvalues --- 0.33412 0.35192 0.35673 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35679 0.35684 0.35685 Eigenvalues --- 0.35685 0.36215 0.38441 0.39117 0.39248 Eigenvalues --- 0.39345 0.39378 0.39389 0.39409 0.39483 Eigenvalues --- 0.39541 0.40644 0.42127 0.43978 0.45107 Eigenvalues --- 0.45125 0.45196 0.46668 0.46735 0.47131 Eigenvalues --- 0.48256 0.48466 0.48475 0.48532 0.48726 Eigenvalues --- 0.48826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-2.88646612D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96441 0.04648 -0.00819 -0.00271 Iteration 1 RMS(Cart)= 0.00107299 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63586 0.00002 0.00000 0.00002 0.00002 2.63589 R2 2.61233 -0.00002 -0.00001 -0.00001 -0.00002 2.61231 R3 2.04564 -0.00000 -0.00000 -0.00000 -0.00000 2.04564 R4 2.63587 0.00001 0.00000 0.00001 0.00001 2.63588 R5 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R6 2.61232 -0.00002 -0.00001 -0.00002 -0.00002 2.61230 R7 2.04564 0.00000 0.00000 -0.00000 -0.00000 2.04564 R8 2.67363 0.00004 0.00001 0.00006 0.00006 2.67369 R9 2.04404 -0.00000 0.00000 -0.00001 -0.00001 2.04403 R10 2.67365 0.00003 0.00001 0.00004 0.00005 2.67369 R11 2.73208 -0.00013 -0.00003 -0.00038 -0.00041 2.73168 R12 2.04402 0.00001 0.00000 0.00002 0.00002 2.04404 R13 2.73175 -0.00004 0.00001 -0.00014 -0.00013 2.73162 R14 2.73152 0.00004 0.00001 0.00012 0.00013 2.73165 R15 2.67379 -0.00003 -0.00001 -0.00003 -0.00004 2.67375 R16 2.67382 -0.00003 -0.00001 -0.00003 -0.00004 2.67378 R17 2.61228 -0.00001 0.00000 -0.00003 -0.00002 2.61226 R18 2.04405 0.00000 0.00000 -0.00001 -0.00001 2.04404 R19 2.63589 -0.00000 -0.00000 -0.00000 -0.00001 2.63589 R20 2.04564 0.00000 0.00000 0.00000 0.00000 2.04564 R21 2.63589 -0.00000 0.00000 -0.00001 -0.00001 2.63589 R22 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R23 2.61227 0.00000 0.00000 -0.00001 -0.00000 2.61227 R24 2.04564 0.00000 0.00000 0.00000 0.00000 2.04564 R25 2.04402 0.00001 0.00001 0.00001 0.00002 2.04404 R26 2.67379 -0.00001 -0.00001 -0.00002 -0.00003 2.67376 R27 2.67381 -0.00003 -0.00000 -0.00005 -0.00005 2.67376 R28 2.61225 0.00001 0.00000 0.00002 0.00002 2.61227 R29 2.04403 0.00000 0.00000 0.00001 0.00001 2.04404 R30 2.63592 -0.00001 0.00000 -0.00003 -0.00002 2.63589 R31 2.04564 0.00000 -0.00000 0.00000 0.00000 2.04564 R32 2.63589 -0.00000 -0.00000 -0.00001 -0.00001 2.63588 R33 2.04701 -0.00000 0.00000 -0.00001 -0.00001 2.04700 R34 2.61228 0.00000 0.00000 0.00000 0.00000 2.61228 R35 2.04564 0.00000 0.00000 0.00000 0.00000 2.04564 R36 2.04401 0.00001 0.00000 0.00003 0.00003 2.04404 A1 2.09470 -0.00001 0.00000 -0.00003 -0.00003 2.09468 A2 2.09573 0.00000 0.00000 0.00001 0.00001 2.09574 A3 2.09274 0.00000 -0.00000 0.00002 0.00001 2.09275 A4 2.10155 0.00002 0.00000 0.00005 0.00005 2.10160 A5 2.09081 -0.00001 -0.00000 -0.00002 -0.00002 2.09079 A6 2.09082 -0.00001 -0.00000 -0.00002 -0.00003 2.09080 A7 2.09468 -0.00000 0.00000 -0.00001 -0.00001 2.09468 A8 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A9 2.09276 0.00000 -0.00000 0.00000 -0.00000 2.09276 A10 2.10317 -0.00001 -0.00000 -0.00003 -0.00003 2.10314 A11 2.09172 -0.00000 -0.00000 -0.00004 -0.00004 2.09168 A12 2.08673 0.00001 0.00000 0.00005 0.00005 2.08678 A13 2.06851 0.00001 0.00000 0.00003 0.00003 2.06854 A14 2.10728 0.00002 0.00001 0.00000 0.00001 2.10729 A15 2.10740 -0.00003 -0.00001 -0.00003 -0.00004 2.10735 A16 2.10314 -0.00001 -0.00000 -0.00001 -0.00002 2.10313 A17 2.09167 0.00001 0.00000 0.00003 0.00004 2.09171 A18 2.08679 -0.00000 0.00000 -0.00002 -0.00002 2.08677 A19 2.09439 -0.00001 -0.00001 -0.00002 -0.00003 2.09436 A20 2.09432 0.00005 0.00002 0.00000 0.00002 2.09434 A21 2.09448 -0.00004 -0.00001 0.00002 0.00001 2.09449 A22 2.10747 -0.00004 -0.00001 -0.00006 -0.00006 2.10740 A23 2.10728 0.00002 -0.00000 0.00005 0.00005 2.10733 A24 2.06844 0.00002 0.00001 0.00000 0.00001 2.06845 A25 2.10317 -0.00001 -0.00001 0.00001 0.00001 2.10318 A26 2.08672 0.00001 0.00000 0.00006 0.00006 2.08678 A27 2.09171 -0.00000 0.00000 -0.00006 -0.00006 2.09165 A28 2.09469 0.00000 0.00000 0.00000 0.00000 2.09469 A29 2.09278 -0.00000 -0.00000 -0.00002 -0.00002 2.09276 A30 2.09570 0.00000 0.00000 0.00001 0.00002 2.09572 A31 2.10160 -0.00000 -0.00000 -0.00002 -0.00002 2.10158 A32 2.09078 0.00000 0.00000 0.00001 0.00001 2.09080 A33 2.09080 0.00000 -0.00000 0.00001 0.00001 2.09081 A34 2.09468 0.00000 0.00000 0.00001 0.00001 2.09469 A35 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A36 2.09278 -0.00000 -0.00000 -0.00001 -0.00001 2.09277 A37 2.10318 -0.00001 -0.00001 -0.00001 -0.00001 2.10317 A38 2.08674 0.00001 -0.00000 0.00003 0.00002 2.08676 A39 2.09169 0.00001 0.00001 -0.00002 -0.00002 2.09167 A40 2.10740 0.00002 0.00000 0.00000 0.00001 2.10741 A41 2.10733 -0.00003 -0.00001 0.00002 0.00001 2.10734 A42 2.06846 0.00001 0.00001 -0.00003 -0.00002 2.06844 A43 2.10317 0.00000 -0.00001 0.00004 0.00004 2.10320 A44 2.08680 -0.00001 -0.00000 -0.00005 -0.00005 2.08676 A45 2.09165 0.00000 0.00000 -0.00001 -0.00001 2.09164 A46 2.09469 -0.00001 0.00000 -0.00002 -0.00002 2.09468 A47 2.09276 0.00000 -0.00000 0.00001 0.00000 2.09277 A48 2.09571 0.00000 0.00000 0.00001 0.00001 2.09573 A49 2.10161 -0.00001 0.00000 -0.00004 -0.00003 2.10157 A50 2.09079 0.00000 -0.00000 0.00001 0.00001 2.09081 A51 2.09079 0.00000 -0.00000 0.00002 0.00002 2.09081 A52 2.09466 0.00001 -0.00000 0.00005 0.00005 2.09471 A53 2.09571 -0.00000 0.00000 -0.00001 -0.00001 2.09571 A54 2.09279 -0.00001 -0.00000 -0.00004 -0.00004 2.09275 A55 2.10318 -0.00001 -0.00001 -0.00001 -0.00001 2.10317 A56 2.08674 -0.00001 0.00000 -0.00002 -0.00002 2.08673 A57 2.09167 0.00001 0.00000 0.00005 0.00005 2.09172 D1 -0.01539 0.00000 0.00001 0.00004 0.00005 -0.01534 D2 3.12622 -0.00000 0.00001 -0.00003 -0.00002 3.12620 D3 3.12045 0.00000 0.00000 0.00007 0.00007 3.12052 D4 -0.02113 -0.00000 0.00001 -0.00001 -0.00000 -0.02113 D5 0.03066 -0.00000 -0.00003 0.00004 0.00001 0.03067 D6 3.11166 -0.00000 -0.00002 -0.00001 -0.00003 3.11164 D7 -3.10518 -0.00000 -0.00002 0.00001 -0.00001 -3.10519 D8 -0.02418 -0.00000 -0.00001 -0.00003 -0.00005 -0.02423 D9 -0.01535 -0.00000 0.00001 -0.00009 -0.00008 -0.01543 D10 3.12047 -0.00000 0.00000 -0.00010 -0.00009 3.12037 D11 3.12623 0.00000 0.00001 -0.00001 -0.00001 3.12622 D12 -0.02114 -0.00000 -0.00000 -0.00002 -0.00002 -0.02116 D13 0.03059 -0.00000 -0.00001 0.00005 0.00004 0.03062 D14 3.11180 -0.00001 -0.00003 -0.00032 -0.00035 3.11145 D15 -3.10524 0.00000 -0.00000 0.00006 0.00006 -3.10519 D16 -0.02403 -0.00001 -0.00002 -0.00031 -0.00034 -0.02436 D17 -0.01532 0.00000 -0.00001 0.00003 0.00002 -0.01529 D18 3.12647 -0.00001 0.00001 -0.00038 -0.00038 3.12609 D19 -3.09670 0.00001 0.00001 0.00040 0.00041 -3.09629 D20 0.04508 0.00000 0.00003 -0.00001 0.00002 0.04510 D21 -0.01544 -0.00000 0.00003 -0.00007 -0.00004 -0.01548 D22 -3.09660 -0.00000 0.00002 -0.00003 -0.00001 -3.09662 D23 3.12596 0.00001 0.00001 0.00034 0.00035 3.12632 D24 0.04479 0.00001 0.00001 0.00038 0.00039 0.04518 D25 -2.54480 0.00001 0.00015 0.00055 0.00070 -2.54410 D26 0.59659 0.00001 0.00011 0.00074 0.00085 0.59744 D27 0.59699 -0.00000 0.00017 0.00013 0.00029 0.59728 D28 -2.54481 0.00000 0.00013 0.00031 0.00044 -2.54436 D29 -2.54385 -0.00002 -0.00020 -0.00060 -0.00079 -2.54465 D30 0.59785 -0.00002 -0.00027 -0.00077 -0.00104 0.59681 D31 0.59794 -0.00003 -0.00016 -0.00078 -0.00094 0.59700 D32 -2.54355 -0.00003 -0.00023 -0.00095 -0.00119 -2.54473 D33 0.59739 -0.00001 0.00034 -0.00060 -0.00025 0.59713 D34 -2.54386 -0.00002 0.00043 -0.00102 -0.00059 -2.54445 D35 -2.54441 -0.00000 0.00031 -0.00041 -0.00011 -2.54451 D36 0.59753 -0.00001 0.00040 -0.00084 -0.00044 0.59709 D37 3.12621 0.00001 -0.00004 0.00029 0.00026 3.12647 D38 0.04514 0.00000 -0.00005 0.00014 0.00009 0.04524 D39 -0.01548 0.00000 0.00004 0.00046 0.00049 -0.01499 D40 -3.09655 -0.00000 0.00002 0.00031 0.00033 -3.09622 D41 3.12614 -0.00000 0.00002 -0.00013 -0.00011 3.12603 D42 0.04500 -0.00000 0.00003 -0.00002 0.00001 0.04501 D43 -0.01535 -0.00000 -0.00005 -0.00030 -0.00035 -0.01570 D44 -3.09649 -0.00000 -0.00005 -0.00018 -0.00023 -3.09672 D45 0.03071 -0.00000 -0.00000 -0.00029 -0.00029 0.03042 D46 -3.10513 -0.00000 -0.00001 -0.00025 -0.00026 -3.10539 D47 3.11161 0.00000 0.00001 -0.00013 -0.00012 3.11149 D48 -0.02423 0.00000 0.00000 -0.00009 -0.00009 -0.02432 D49 -0.01536 -0.00000 -0.00002 -0.00005 -0.00007 -0.01543 D50 3.12619 0.00000 0.00000 0.00009 0.00009 3.12628 D51 3.12047 0.00000 -0.00001 -0.00009 -0.00010 3.12037 D52 -0.02116 0.00000 0.00001 0.00005 0.00005 -0.02111 D53 -0.01545 0.00000 0.00000 0.00022 0.00022 -0.01524 D54 3.12041 0.00000 0.00002 0.00012 0.00013 3.12054 D55 3.12618 0.00000 -0.00002 0.00008 0.00006 3.12624 D56 -0.02114 -0.00000 -0.00000 -0.00002 -0.00002 -0.02117 D57 0.03069 -0.00000 0.00003 -0.00004 -0.00000 0.03069 D58 3.11166 -0.00000 0.00003 -0.00015 -0.00012 3.11154 D59 -3.10518 0.00000 0.00002 0.00006 0.00008 -3.10510 D60 -0.02421 0.00000 0.00001 -0.00005 -0.00004 -0.02425 D61 3.12688 -0.00001 0.00002 -0.00084 -0.00081 3.12607 D62 0.04554 -0.00001 0.00005 -0.00051 -0.00047 0.04508 D63 -0.01505 -0.00000 -0.00007 -0.00042 -0.00049 -0.01554 D64 -3.09639 0.00000 -0.00004 -0.00010 -0.00014 -3.09653 D65 3.12558 0.00001 -0.00002 0.00084 0.00083 3.12641 D66 0.04473 0.00001 -0.00004 0.00049 0.00045 0.04517 D67 -0.01567 0.00000 0.00007 0.00043 0.00050 -0.01517 D68 -3.09653 -0.00000 0.00005 0.00008 0.00012 -3.09641 D69 0.03048 0.00000 0.00002 0.00017 0.00019 0.03068 D70 -3.10540 0.00000 0.00003 0.00018 0.00021 -3.10519 D71 3.11165 -0.00000 -0.00000 -0.00016 -0.00016 3.11149 D72 -0.02423 -0.00000 0.00000 -0.00015 -0.00014 -0.02438 D73 -0.01545 0.00000 0.00002 0.00008 0.00010 -0.01535 D74 3.12619 0.00000 -0.00001 -0.00002 -0.00003 3.12617 D75 3.12043 -0.00000 0.00001 0.00007 0.00008 3.12051 D76 -0.02112 -0.00000 -0.00001 -0.00003 -0.00004 -0.02116 D77 -0.01526 -0.00000 -0.00001 -0.00008 -0.00008 -0.01535 D78 3.12049 0.00000 -0.00002 -0.00001 -0.00003 3.12047 D79 3.12628 -0.00000 0.00001 0.00003 0.00004 3.12632 D80 -0.02115 0.00000 0.00000 0.00009 0.00010 -0.02105 D81 0.03071 -0.00000 -0.00004 -0.00019 -0.00022 0.03049 D82 3.11139 0.00001 -0.00001 0.00017 0.00016 3.11155 D83 -3.10506 -0.00000 -0.00003 -0.00025 -0.00028 -3.10534 D84 -0.02437 0.00000 -0.00000 0.00010 0.00010 -0.02427 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004199 0.001800 NO RMS Displacement 0.001073 0.001200 YES Predicted change in Energy=-1.442660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243602 -0.634229 0.014326 2 6 0 0.196976 0.005826 1.252778 3 6 0 1.328842 0.642771 1.761483 4 6 0 2.511550 0.626851 1.046017 5 6 0 2.576306 -0.000570 -0.220461 6 6 0 1.411276 -0.624602 -0.725544 7 1 0 1.452719 -1.145352 -1.672693 8 6 0 3.805305 -0.003715 -0.981473 9 6 0 3.761893 0.065901 -2.424654 10 6 0 4.723204 -0.612196 -3.210771 11 6 0 4.666445 -0.556812 -4.590844 12 6 0 3.677982 0.201037 -5.218711 13 6 0 2.730959 0.891795 -4.462660 14 6 0 2.756989 0.813567 -3.082769 15 1 0 2.038687 1.372511 -2.498297 16 1 0 1.978129 1.494007 -4.955010 17 1 0 3.645538 0.253373 -6.300187 18 1 0 5.386699 -1.106576 -5.183137 19 1 0 5.473468 -1.222973 -2.726990 20 6 0 5.077616 -0.076412 -0.299203 21 6 0 5.216314 -0.822091 0.895223 22 6 0 6.439689 -0.903246 1.533708 23 6 0 7.540961 -0.217355 1.021486 24 6 0 7.422096 0.538381 -0.144847 25 6 0 6.212169 0.596558 -0.810891 26 1 0 6.115579 1.205688 -1.699495 27 1 0 8.275243 1.084329 -0.526811 28 1 0 8.494421 -0.271883 1.532684 29 1 0 6.542788 -1.503911 2.428355 30 1 0 4.371051 -1.377360 1.278884 31 1 0 3.379814 1.145355 1.429747 32 1 0 1.281181 1.154670 2.714113 33 1 0 -0.723998 0.008297 1.823026 34 1 0 -0.632412 -1.143580 -0.366438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394850 0.000000 3 C 2.420957 1.394847 0.000000 4 C 2.792544 2.405343 1.382369 0.000000 5 C 2.428612 2.798515 2.428612 1.414856 0.000000 6 C 1.382376 2.405353 2.792549 2.432112 1.414857 7 H 2.137579 3.385333 3.873796 3.413680 2.163782 8 C 3.751652 4.244055 3.751615 2.486389 1.445540 9 C 4.337878 5.122085 4.876091 3.731432 2.503698 10 C 5.519835 6.386858 6.149792 4.954482 3.731650 11 C 6.385541 7.378390 7.275346 6.149702 4.876303 12 C 6.314849 7.350897 7.378123 6.386604 5.122191 13 C 5.344072 6.314448 6.384975 5.519408 4.337798 14 C 4.243256 5.099321 5.053271 4.140287 2.981320 15 H 3.682745 4.396623 4.379740 3.652639 2.713470 16 H 5.677348 6.627505 6.801283 6.086775 5.000753 17 H 7.227316 8.306693 8.396978 7.442590 6.178254 18 H 7.327222 8.342162 8.231292 7.076271 5.809450 19 H 5.934049 6.722341 6.387904 5.141049 4.021256 20 C 4.876182 5.122114 4.337852 2.981424 2.503698 21 C 5.053626 5.099710 4.243662 3.072119 2.981491 22 C 6.385326 6.314808 5.344419 4.243738 4.337933 23 C 7.378320 7.351015 6.314890 5.099830 5.122229 24 C 7.275378 7.378301 6.385353 5.053656 4.876255 25 C 6.149765 6.386724 5.519613 4.140484 3.731577 26 H 6.387691 6.722012 5.933641 4.567485 4.021076 27 H 8.231254 8.341972 7.326920 5.991930 5.809367 28 H 8.397186 8.306808 7.227342 6.069540 6.178286 29 H 6.801737 6.628017 5.677869 4.764649 5.000924 30 H 4.380318 4.397361 3.683595 2.743872 2.713797 31 H 3.873778 3.385306 2.137551 1.081654 2.163782 32 H 3.400821 2.151940 1.082505 2.138912 3.409348 33 H 2.149531 1.083227 2.149533 3.384541 3.881742 34 H 1.082506 2.151948 3.400825 3.874784 3.409347 6 7 8 9 10 6 C 0.000000 7 H 1.081660 0.000000 8 C 2.486438 2.704770 0.000000 9 C 2.981472 2.713829 1.445512 0.000000 10 C 4.140698 3.653219 2.486475 1.414890 0.000000 11 C 5.053837 4.380642 3.751672 2.428655 1.382350 12 C 5.099823 4.397591 4.244093 2.798581 2.405340 13 C 4.243473 3.683448 3.751643 2.428661 2.792536 14 C 3.071772 2.743501 2.486435 1.414904 2.432116 15 H 2.743129 2.713783 2.704753 2.163814 3.413695 16 H 4.764264 4.244512 4.622850 3.409399 3.874777 17 H 6.069549 5.308352 5.327321 3.881809 3.384534 18 H 5.992197 5.272658 4.622888 3.409388 2.138894 19 H 4.567849 4.157402 2.704845 2.163814 1.081660 20 C 3.731532 4.021067 1.445528 2.503781 2.981593 21 C 4.140556 4.567640 2.486498 3.731682 4.140821 22 C 5.519674 5.933759 3.751703 4.876317 5.053821 23 C 6.386784 6.722088 4.244127 5.122252 5.099769 24 C 6.149772 6.387701 3.751665 4.337953 4.243552 25 C 4.954502 5.140945 2.486447 2.981556 3.072055 26 H 5.140916 5.222104 2.704733 2.713818 2.743605 27 H 7.076298 7.268518 4.622868 5.000933 4.764328 28 H 7.442779 7.786074 5.327355 6.178304 6.069452 29 H 6.087091 6.546446 4.622914 5.809422 5.992143 30 H 3.653032 4.157198 2.704844 4.021227 4.567984 31 H 3.413674 4.311167 2.704697 4.020897 5.140825 32 H 3.874787 4.956167 4.622814 5.809155 7.076269 33 H 3.384547 4.276570 5.327282 6.178132 7.442857 34 H 2.138914 2.460503 4.622865 5.000901 6.087299 11 12 13 14 15 11 C 0.000000 12 C 1.394852 0.000000 13 C 2.420951 1.394852 0.000000 14 C 2.792536 2.405343 1.382353 0.000000 15 H 3.873778 3.385306 2.137534 1.081657 0.000000 16 H 3.400812 2.151932 1.082506 2.138904 2.460461 17 H 2.149537 1.083228 2.149545 3.384541 4.276542 18 H 1.082505 2.151937 3.400813 3.874774 4.956150 19 H 2.137524 3.385299 3.873778 3.413698 4.311213 20 C 4.337975 5.122256 4.876331 3.731703 4.021253 21 C 5.519932 6.386974 6.149903 4.954601 5.140969 22 C 6.385495 7.378457 7.275527 6.149926 6.387875 23 C 6.314769 7.351035 7.378495 6.387026 6.722467 24 C 5.344150 6.314767 6.385544 5.519994 5.934272 25 C 4.243532 5.099746 5.053850 4.140868 4.568084 26 H 3.683245 4.397282 4.380555 3.653401 4.157759 27 H 5.677423 6.627891 6.801990 6.087476 6.547093 28 H 7.227183 8.306809 8.397368 7.443033 7.786484 29 H 7.327128 8.342157 8.231375 7.076402 7.268605 30 H 5.934160 6.722382 6.387824 5.140950 5.221954 31 H 6.387512 6.721803 5.933445 4.567361 4.156891 32 H 8.231135 8.341689 7.326461 5.991510 5.271668 33 H 8.397258 8.306662 7.226835 6.068982 5.307290 34 H 6.802043 6.628125 5.677504 4.764127 4.243855 16 17 18 19 20 16 H 0.000000 17 H 2.475667 0.000000 18 H 4.293417 2.475663 0.000000 19 H 4.956153 4.276525 2.460434 0.000000 20 C 5.809438 6.178302 5.000958 2.713936 0.000000 21 C 7.076396 7.442976 6.087398 3.653390 1.414895 22 C 8.231392 8.397319 6.801922 4.380566 2.428675 23 C 8.342204 8.306792 6.627888 4.397370 2.798599 24 C 7.327186 7.227159 5.677419 3.683337 2.428658 25 C 5.992181 6.069410 4.764304 2.743684 1.414893 26 H 5.272571 5.307954 4.244242 2.714120 2.163785 27 H 7.709113 7.446914 5.901282 4.244334 3.409391 28 H 9.363258 9.227212 7.446939 5.308064 3.881827 29 H 9.183556 9.363202 7.709035 5.272566 3.409407 30 H 7.268580 7.786397 6.546951 4.157665 2.163806 31 H 6.546098 7.785764 7.268357 5.222147 2.713764 32 H 7.708199 9.362699 9.183413 7.268704 5.000855 33 H 7.446515 9.227106 9.363219 7.786350 6.178167 34 H 5.901422 7.447262 7.709193 6.546776 5.809284 21 22 23 24 25 21 C 0.000000 22 C 1.382352 0.000000 23 C 2.405335 1.394855 0.000000 24 C 2.792508 2.420942 1.394847 0.000000 25 C 2.432101 2.792548 2.405358 1.382361 0.000000 26 H 3.413668 3.873791 3.385336 2.137572 1.081659 27 H 3.874747 3.400802 2.151923 1.082505 2.138901 28 H 3.384535 2.149545 1.083228 2.149540 3.384555 29 H 2.138903 1.082506 2.151943 3.400810 3.874790 30 H 1.081660 2.137518 3.385291 3.873751 3.413682 31 H 2.743955 3.683804 4.397591 4.380389 3.652927 32 H 4.764579 5.677903 6.628144 6.801786 6.087018 33 H 6.069404 7.227242 8.306800 8.397163 7.442713 34 H 5.991889 7.326863 8.341957 8.231232 7.076291 26 27 28 29 30 26 H 0.000000 27 H 2.460501 0.000000 28 H 4.276574 2.475655 0.000000 29 H 4.956166 4.293413 2.475680 0.000000 30 H 4.311178 4.956123 4.276526 2.460435 0.000000 31 H 4.156947 5.272293 5.308330 4.245025 2.714664 32 H 6.546292 7.708790 7.447258 5.902052 4.244804 33 H 7.785994 9.363007 9.227244 7.447105 5.308075 34 H 7.268527 9.183442 9.362991 7.708709 5.272227 31 32 33 34 31 H 0.000000 32 H 2.460476 0.000000 33 H 4.276545 2.475672 0.000000 34 H 4.956153 4.293435 2.475674 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.788223 -2.411710 -0.695878 2 6 0 -2.345951 -3.536699 0.000111 3 6 0 -1.137487 -3.506555 0.696032 4 6 0 -0.360897 -2.363005 0.683983 5 6 0 -0.798995 -1.204616 -0.000139 6 6 0 -2.036687 -1.251530 -0.684052 7 1 0 -2.368160 -0.389662 -1.247345 8 6 0 0.000033 0.000017 -0.000112 9 6 0 -0.643730 1.294263 -0.000107 10 6 0 -0.065375 2.389802 -0.683637 11 6 0 -0.694284 3.620748 -0.695287 12 6 0 -1.889976 3.800042 0.000262 13 6 0 -2.468495 2.738148 0.695467 14 6 0 -1.866449 1.493845 0.683324 15 1 0 -2.302359 0.679447 1.246104 16 1 0 -3.386264 2.888295 1.249521 17 1 0 -2.372321 4.769952 0.000436 18 1 0 -0.260304 4.443335 -1.249209 19 1 0 0.846913 2.246110 -1.246727 20 6 0 1.442773 -0.089726 -0.000024 21 6 0 2.102320 -1.138299 -0.683706 22 6 0 3.482811 -1.208995 -0.695686 23 6 0 4.235987 -0.263243 -0.000058 24 6 0 3.605656 0.768410 0.695621 25 6 0 2.227015 0.869071 0.683786 26 1 0 1.739685 1.653533 1.246916 27 1 0 4.194611 1.488025 1.249790 28 1 0 5.317131 -0.330417 -0.000046 29 1 0 3.978156 -1.995972 -1.249871 30 1 0 1.521683 -1.856434 -1.246849 31 1 0 0.561964 -2.333093 1.247372 32 1 0 -0.808946 -4.376261 1.250550 33 1 0 -2.944736 -4.439382 0.000204 34 1 0 -3.717331 -2.447283 -1.250236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3997069 0.3996830 0.2146787 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1266.5125758297 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.12D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 5.76D-07 NBFU= 599 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.873086 -0.000025 0.000043 0.487567 Ang= -58.36 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -733.015033611 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008396 -0.000003634 -0.000009021 2 6 -0.000004548 0.000001180 0.000001328 3 6 0.000008602 -0.000005290 -0.000011376 4 6 -0.000017735 0.000009851 0.000024494 5 6 -0.000001258 0.000008027 -0.000013779 6 6 -0.000030457 -0.000008622 0.000022159 7 1 -0.000000426 -0.000000916 0.000002018 8 6 -0.000007604 -0.000003387 0.000011139 9 6 -0.000008724 -0.000012801 -0.000030773 10 6 0.000016948 0.000017259 0.000004108 11 6 0.000001349 -0.000004325 -0.000010748 12 6 -0.000007828 -0.000004255 0.000005298 13 6 0.000001307 -0.000003040 -0.000007008 14 6 0.000005049 0.000008527 0.000009074 15 1 0.000007732 0.000002824 0.000003541 16 1 -0.000001617 -0.000002828 0.000001370 17 1 0.000001080 0.000003186 0.000000038 18 1 -0.000000760 -0.000001221 -0.000000258 19 1 -0.000001078 0.000001828 0.000009647 20 6 0.000032271 0.000016372 0.000011816 21 6 -0.000010989 -0.000013620 -0.000007323 22 6 0.000005237 0.000010737 -0.000001272 23 6 -0.000007324 0.000001212 0.000005032 24 6 0.000003253 0.000005848 -0.000004117 25 6 0.000000689 -0.000020527 -0.000012194 26 1 0.000003854 -0.000002704 -0.000002766 27 1 0.000000337 0.000003301 0.000001202 28 1 0.000001189 -0.000003031 -0.000002524 29 1 -0.000001851 0.000001504 -0.000000365 30 1 -0.000000393 0.000002709 0.000000803 31 1 0.000007534 -0.000004453 -0.000002826 32 1 -0.000000874 -0.000001067 0.000001414 33 1 -0.000000604 -0.000000231 0.000001349 34 1 -0.000000761 0.000001587 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032271 RMS 0.000009230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035879 RMS 0.000006666 Search for a local minimum. Step number 15 out of a maximum of 187 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 4 5 6 9 8 10 7 11 12 13 14 15 DE= -1.54D-06 DEPred=-1.44D-07 R= 1.07D+01 TightC=F SS= 1.41D+00 RLast= 3.28D-03 DXNew= 3.0000D-01 9.8361D-03 Trust test= 1.07D+01 RLast= 3.28D-03 DXMaxT set to 1.78D-01 ITU= 1 1 1 0 0 0 -1 -1 0 0 0 -1 1 1 0 Eigenvalues --- 0.00907 0.00975 0.01252 0.01406 0.01558 Eigenvalues --- 0.01721 0.01818 0.01890 0.01981 0.01981 Eigenvalues --- 0.02004 0.02066 0.02132 0.02169 0.02218 Eigenvalues --- 0.02261 0.02297 0.02301 0.02303 0.02304 Eigenvalues --- 0.02305 0.02308 0.02309 0.02311 0.02311 Eigenvalues --- 0.02312 0.02327 0.02402 0.02673 0.03072 Eigenvalues --- 0.04344 0.12991 0.15928 0.15980 0.15984 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16010 0.16103 Eigenvalues --- 0.16185 0.21346 0.21897 0.21957 0.22001 Eigenvalues --- 0.22012 0.22116 0.22536 0.23444 0.23489 Eigenvalues --- 0.24950 0.25057 0.25643 0.27815 0.29653 Eigenvalues --- 0.34394 0.34946 0.35674 0.35678 0.35678 Eigenvalues --- 0.35678 0.35679 0.35681 0.35684 0.35685 Eigenvalues --- 0.35694 0.36314 0.38104 0.39108 0.39245 Eigenvalues --- 0.39364 0.39390 0.39407 0.39422 0.39509 Eigenvalues --- 0.39536 0.41175 0.41640 0.45107 0.45111 Eigenvalues --- 0.45174 0.46043 0.46617 0.46820 0.47106 Eigenvalues --- 0.48357 0.48447 0.48470 0.48578 0.48682 Eigenvalues --- 0.48779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 RFO step: Lambda=-6.15744995D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08658 -0.02948 -0.06403 0.00471 0.00220 Iteration 1 RMS(Cart)= 0.00038501 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63589 -0.00000 -0.00000 -0.00000 -0.00001 2.63588 R2 2.61231 -0.00001 0.00000 -0.00003 -0.00002 2.61229 R3 2.04564 -0.00000 -0.00000 -0.00000 -0.00000 2.04564 R4 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R5 2.04700 0.00000 0.00000 0.00000 0.00000 2.04701 R6 2.61230 -0.00001 0.00000 -0.00001 -0.00001 2.61229 R7 2.04564 0.00000 -0.00000 0.00000 0.00000 2.04564 R8 2.67369 0.00001 -0.00001 0.00005 0.00004 2.67373 R9 2.04403 0.00000 -0.00000 0.00000 0.00000 2.04403 R10 2.67369 0.00002 -0.00001 0.00005 0.00004 2.67373 R11 2.73168 0.00004 -0.00006 0.00011 0.00005 2.73173 R12 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 R13 2.73162 0.00002 -0.00004 0.00007 0.00004 2.73166 R14 2.73165 0.00002 -0.00003 0.00009 0.00006 2.73171 R15 2.67375 -0.00000 0.00000 -0.00001 -0.00001 2.67375 R16 2.67378 -0.00001 0.00001 -0.00004 -0.00003 2.67375 R17 2.61226 0.00001 -0.00001 0.00002 0.00001 2.61228 R18 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 R19 2.63589 0.00000 0.00000 0.00001 0.00001 2.63590 R20 2.04564 0.00000 -0.00000 0.00000 0.00000 2.04564 R21 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R22 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R23 2.61227 0.00000 -0.00000 0.00001 0.00000 2.61227 R24 2.04564 -0.00000 0.00000 -0.00000 -0.00000 2.04564 R25 2.04404 -0.00000 -0.00000 0.00000 -0.00000 2.04404 R26 2.67376 -0.00001 0.00000 -0.00000 -0.00000 2.67376 R27 2.67376 0.00000 -0.00000 0.00002 0.00001 2.67377 R28 2.61227 -0.00000 -0.00000 -0.00000 -0.00000 2.61226 R29 2.04404 -0.00000 0.00000 -0.00001 -0.00001 2.04404 R30 2.63589 -0.00000 -0.00000 -0.00001 -0.00001 2.63588 R31 2.04564 -0.00000 0.00000 -0.00000 -0.00000 2.04564 R32 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R33 2.04700 0.00000 -0.00000 0.00000 -0.00000 2.04700 R34 2.61228 -0.00000 -0.00000 -0.00000 -0.00001 2.61228 R35 2.04564 0.00000 -0.00000 0.00000 0.00000 2.04564 R36 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 A1 2.09468 -0.00000 -0.00000 -0.00001 -0.00001 2.09467 A2 2.09574 -0.00000 -0.00000 -0.00000 -0.00000 2.09574 A3 2.09275 0.00000 0.00000 0.00001 0.00001 2.09277 A4 2.10160 -0.00000 0.00000 -0.00001 -0.00001 2.10159 A5 2.09079 0.00000 -0.00000 0.00001 0.00000 2.09079 A6 2.09080 0.00000 -0.00000 0.00000 0.00000 2.09080 A7 2.09468 0.00001 -0.00000 0.00003 0.00003 2.09470 A8 2.09573 -0.00001 -0.00000 -0.00002 -0.00002 2.09571 A9 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A10 2.10314 0.00000 -0.00001 0.00000 -0.00000 2.10313 A11 2.09168 0.00001 0.00000 0.00004 0.00004 2.09172 A12 2.08678 -0.00001 0.00000 -0.00004 -0.00003 2.08675 A13 2.06854 -0.00002 0.00001 -0.00005 -0.00004 2.06850 A14 2.10729 -0.00000 -0.00001 0.00004 0.00003 2.10731 A15 2.10735 0.00002 0.00000 0.00001 0.00002 2.10737 A16 2.10313 0.00001 -0.00000 0.00004 0.00004 2.10317 A17 2.09171 -0.00001 0.00000 -0.00001 -0.00001 2.09170 A18 2.08677 -0.00000 -0.00000 -0.00003 -0.00003 2.08674 A19 2.09436 0.00002 0.00001 -0.00004 -0.00003 2.09433 A20 2.09434 0.00001 -0.00003 0.00008 0.00005 2.09439 A21 2.09449 -0.00003 0.00002 -0.00004 -0.00002 2.09447 A22 2.10740 -0.00001 -0.00000 0.00003 0.00003 2.10743 A23 2.10733 -0.00000 0.00001 -0.00008 -0.00006 2.10727 A24 2.06845 0.00001 -0.00001 0.00004 0.00003 2.06849 A25 2.10318 -0.00000 0.00001 -0.00002 -0.00001 2.10317 A26 2.08678 -0.00001 -0.00000 -0.00004 -0.00004 2.08674 A27 2.09165 0.00001 -0.00001 0.00005 0.00005 2.09170 A28 2.09469 -0.00001 0.00000 -0.00002 -0.00002 2.09467 A29 2.09276 0.00000 0.00000 0.00001 0.00001 2.09277 A30 2.09572 0.00000 -0.00000 0.00001 0.00001 2.09573 A31 2.10158 0.00000 -0.00000 0.00002 0.00001 2.10160 A32 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A33 2.09081 -0.00000 0.00000 -0.00001 -0.00001 2.09080 A34 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A35 2.09571 0.00000 -0.00000 0.00001 0.00000 2.09572 A36 2.09277 -0.00000 0.00000 -0.00001 -0.00000 2.09277 A37 2.10317 -0.00000 0.00000 -0.00002 -0.00002 2.10315 A38 2.08676 -0.00000 0.00000 -0.00003 -0.00003 2.08673 A39 2.09167 0.00001 -0.00001 0.00005 0.00005 2.09172 A40 2.10741 -0.00001 -0.00001 -0.00005 -0.00006 2.10735 A41 2.10734 0.00000 0.00001 0.00003 0.00005 2.10739 A42 2.06844 0.00001 -0.00001 0.00001 0.00001 2.06845 A43 2.10320 -0.00001 0.00001 -0.00002 -0.00001 2.10319 A44 2.08676 0.00000 -0.00000 0.00001 0.00000 2.08676 A45 2.09164 0.00000 -0.00000 0.00002 0.00002 2.09166 A46 2.09468 0.00000 -0.00000 0.00001 0.00001 2.09468 A47 2.09277 -0.00000 0.00000 -0.00001 -0.00001 2.09276 A48 2.09573 0.00000 -0.00000 0.00000 0.00000 2.09573 A49 2.10157 0.00000 -0.00000 0.00001 0.00001 2.10158 A50 2.09081 -0.00000 0.00000 -0.00001 -0.00001 2.09080 A51 2.09081 -0.00000 0.00000 -0.00001 -0.00000 2.09080 A52 2.09471 -0.00001 0.00000 -0.00002 -0.00001 2.09470 A53 2.09571 0.00000 -0.00000 0.00001 0.00000 2.09571 A54 2.09275 0.00000 -0.00000 0.00001 0.00001 2.09276 A55 2.10317 -0.00000 0.00000 -0.00000 0.00000 2.10317 A56 2.08673 0.00000 -0.00000 0.00002 0.00002 2.08674 A57 2.09172 -0.00000 0.00000 -0.00002 -0.00002 2.09170 D1 -0.01534 -0.00000 0.00000 -0.00001 -0.00001 -0.01534 D2 3.12620 0.00000 -0.00001 0.00005 0.00004 3.12624 D3 3.12052 -0.00000 0.00001 -0.00002 -0.00001 3.12050 D4 -0.02113 0.00000 -0.00000 0.00004 0.00003 -0.02110 D5 0.03067 -0.00000 0.00002 -0.00010 -0.00008 0.03059 D6 3.11164 -0.00000 0.00002 -0.00005 -0.00003 3.11160 D7 -3.10519 -0.00000 0.00001 -0.00009 -0.00007 -3.10526 D8 -0.02423 -0.00000 0.00001 -0.00004 -0.00003 -0.02426 D9 -0.01543 0.00000 -0.00001 0.00006 0.00005 -0.01538 D10 3.12037 0.00000 -0.00001 0.00009 0.00008 3.12045 D11 3.12622 0.00000 0.00000 0.00000 0.00000 3.12623 D12 -0.02116 0.00000 0.00000 0.00003 0.00003 -0.02113 D13 0.03062 -0.00000 -0.00001 -0.00000 -0.00001 0.03061 D14 3.11145 0.00000 -0.00000 0.00006 0.00006 3.11150 D15 -3.10519 -0.00000 -0.00001 -0.00003 -0.00003 -3.10522 D16 -0.02436 0.00000 -0.00000 0.00004 0.00003 -0.02433 D17 -0.01529 -0.00000 0.00003 -0.00010 -0.00008 -0.01537 D18 3.12609 0.00000 -0.00003 0.00020 0.00017 3.12626 D19 -3.09629 -0.00001 0.00003 -0.00017 -0.00014 -3.09643 D20 0.04510 0.00000 -0.00003 0.00013 0.00010 0.04520 D21 -0.01548 0.00000 -0.00004 0.00015 0.00012 -0.01536 D22 -3.09662 0.00000 -0.00003 0.00011 0.00007 -3.09654 D23 3.12632 -0.00000 0.00002 -0.00015 -0.00013 3.12619 D24 0.04518 -0.00000 0.00002 -0.00019 -0.00017 0.04501 D25 -2.54410 -0.00000 -0.00015 0.00017 0.00002 -2.54409 D26 0.59744 -0.00000 -0.00007 0.00009 0.00002 0.59746 D27 0.59728 0.00000 -0.00021 0.00047 0.00027 0.59755 D28 -2.54436 0.00000 -0.00013 0.00040 0.00027 -2.54409 D29 -2.54465 -0.00001 0.00000 -0.00027 -0.00027 -2.54492 D30 0.59681 0.00000 0.00005 -0.00010 -0.00005 0.59676 D31 0.59700 -0.00001 -0.00008 -0.00020 -0.00028 0.59672 D32 -2.54473 0.00000 -0.00003 -0.00002 -0.00006 -2.54479 D33 0.59713 -0.00001 -0.00024 -0.00016 -0.00040 0.59674 D34 -2.54445 -0.00001 -0.00036 -0.00016 -0.00051 -2.54496 D35 -2.54451 -0.00001 -0.00016 -0.00023 -0.00039 -2.54490 D36 0.59709 -0.00002 -0.00027 -0.00023 -0.00050 0.59659 D37 3.12647 -0.00000 0.00005 -0.00006 -0.00001 3.12646 D38 0.04524 0.00000 0.00005 0.00008 0.00014 0.04537 D39 -0.01499 -0.00001 0.00001 -0.00023 -0.00023 -0.01521 D40 -3.09622 -0.00001 0.00000 -0.00009 -0.00008 -3.09630 D41 3.12603 0.00000 -0.00003 0.00006 0.00003 3.12607 D42 0.04501 0.00000 -0.00002 0.00004 0.00001 0.04502 D43 -0.01570 0.00001 0.00002 0.00023 0.00025 -0.01545 D44 -3.09672 0.00001 0.00002 0.00020 0.00023 -3.09649 D45 0.03042 0.00000 -0.00002 0.00009 0.00007 0.03050 D46 -3.10539 0.00000 -0.00001 0.00010 0.00008 -3.10530 D47 3.11149 -0.00000 -0.00002 -0.00006 -0.00008 3.11141 D48 -0.02432 -0.00000 -0.00001 -0.00005 -0.00007 -0.02439 D49 -0.01543 0.00000 0.00001 0.00005 0.00006 -0.01537 D50 3.12628 -0.00000 0.00001 -0.00005 -0.00004 3.12623 D51 3.12037 0.00000 0.00000 0.00005 0.00005 3.12042 D52 -0.02111 -0.00000 -0.00000 -0.00005 -0.00005 -0.02116 D53 -0.01524 -0.00000 0.00002 -0.00006 -0.00004 -0.01528 D54 3.12054 -0.00000 -0.00000 -0.00006 -0.00006 3.12049 D55 3.12624 0.00000 0.00002 0.00004 0.00007 3.12631 D56 -0.02117 0.00000 0.00000 0.00004 0.00005 -0.02112 D57 0.03069 -0.00000 -0.00003 -0.00009 -0.00012 0.03057 D58 3.11154 -0.00000 -0.00004 -0.00007 -0.00010 3.11144 D59 -3.10510 -0.00000 -0.00001 -0.00009 -0.00010 -3.10521 D60 -0.02425 -0.00000 -0.00002 -0.00007 -0.00008 -0.02433 D61 3.12607 0.00000 -0.00008 0.00019 0.00011 3.12618 D62 0.04508 -0.00000 -0.00008 0.00004 -0.00004 0.04503 D63 -0.01554 0.00001 0.00004 0.00019 0.00023 -0.01531 D64 -3.09653 0.00000 0.00003 0.00003 0.00007 -3.09646 D65 3.12641 -0.00000 0.00008 -0.00012 -0.00004 3.12637 D66 0.04517 -0.00000 0.00008 -0.00005 0.00003 0.04521 D67 -0.01517 -0.00001 -0.00004 -0.00012 -0.00016 -0.01533 D68 -3.09641 -0.00000 -0.00004 -0.00004 -0.00008 -3.09649 D69 0.03068 -0.00000 -0.00002 -0.00014 -0.00016 0.03052 D70 -3.10519 -0.00000 -0.00002 -0.00009 -0.00011 -3.10531 D71 3.11149 0.00000 -0.00001 0.00001 -0.00000 3.11149 D72 -0.02438 0.00000 -0.00002 0.00006 0.00005 -0.02433 D73 -0.01535 -0.00000 -0.00001 0.00003 0.00002 -0.01533 D74 3.12617 0.00000 0.00001 0.00008 0.00008 3.12625 D75 3.12051 -0.00000 -0.00000 -0.00002 -0.00003 3.12048 D76 -0.02116 0.00000 0.00001 0.00002 0.00004 -0.02112 D77 -0.01535 0.00000 0.00000 0.00004 0.00005 -0.01530 D78 3.12047 0.00000 0.00002 -0.00003 -0.00001 3.12045 D79 3.12632 -0.00000 -0.00001 -0.00001 -0.00002 3.12630 D80 -0.02105 -0.00000 0.00000 -0.00008 -0.00008 -0.02113 D81 0.03049 0.00000 0.00002 0.00001 0.00002 0.03051 D82 3.11155 0.00000 0.00002 -0.00007 -0.00005 3.11150 D83 -3.10534 0.00000 0.00001 0.00008 0.00008 -3.10525 D84 -0.02427 0.00000 0.00000 0.00001 0.00001 -0.02426 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001771 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-3.061883D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3949 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3824 -DE/DX = 0.0 ! ! R3 R(1,34) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3948 -DE/DX = 0.0 ! ! R5 R(2,33) 1.0832 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3824 -DE/DX = 0.0 ! ! R7 R(3,32) 1.0825 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4149 -DE/DX = 0.0 ! ! R9 R(4,31) 1.0817 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4149 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4455 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0817 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4455 -DE/DX = 0.0 ! ! R14 R(8,20) 1.4455 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4149 -DE/DX = 0.0 ! ! R16 R(9,14) 1.4149 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3823 -DE/DX = 0.0 ! ! R18 R(10,19) 1.0817 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3949 -DE/DX = 0.0 ! ! R20 R(11,18) 1.0825 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3949 -DE/DX = 0.0 ! ! R22 R(12,17) 1.0832 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3824 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0825 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0817 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4149 -DE/DX = 0.0 ! ! R27 R(20,25) 1.4149 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3824 -DE/DX = 0.0 ! ! R29 R(21,30) 1.0817 -DE/DX = 0.0 ! ! R30 R(22,23) 1.3949 -DE/DX = 0.0 ! ! R31 R(22,29) 1.0825 -DE/DX = 0.0 ! ! R32 R(23,24) 1.3948 -DE/DX = 0.0 ! ! R33 R(23,28) 1.0832 -DE/DX = 0.0 ! ! R34 R(24,25) 1.3824 -DE/DX = 0.0 ! ! R35 R(24,27) 1.0825 -DE/DX = 0.0 ! ! R36 R(25,26) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0162 -DE/DX = 0.0 ! ! A2 A(2,1,34) 120.0771 -DE/DX = 0.0 ! ! A3 A(6,1,34) 119.9059 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4127 -DE/DX = 0.0 ! ! A5 A(1,2,33) 119.7934 -DE/DX = 0.0 ! ! A6 A(3,2,33) 119.7939 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0161 -DE/DX = 0.0 ! ! A8 A(2,3,32) 120.0767 -DE/DX = 0.0 ! ! A9 A(4,3,32) 119.9064 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5009 -DE/DX = 0.0 ! ! A11 A(3,4,31) 119.8444 -DE/DX = 0.0 ! ! A12 A(5,4,31) 119.5638 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.5189 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.7386 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.7425 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5004 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.846 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.5632 -DE/DX = 0.0 ! ! A19 A(5,8,9) 119.9979 -DE/DX = 0.0 ! ! A20 A(5,8,20) 119.9968 -DE/DX = 0.0 ! ! A21 A(9,8,20) 120.0053 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.7452 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.741 -DE/DX = 0.0 ! ! A24 A(10,9,14) 118.5137 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.5034 -DE/DX = 0.0 ! ! A26 A(9,10,19) 119.5635 -DE/DX = 0.0 ! ! A27 A(11,10,19) 119.843 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.0169 -DE/DX = 0.0 ! ! A29 A(10,11,18) 119.9063 -DE/DX = 0.0 ! ! A30 A(12,11,18) 120.076 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.4117 -DE/DX = 0.0 ! ! A32 A(11,12,17) 119.7938 -DE/DX = 0.0 ! ! A33 A(13,12,17) 119.7945 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.0169 -DE/DX = 0.0 ! ! A35 A(12,13,16) 120.0754 -DE/DX = 0.0 ! ! A36 A(14,13,16) 119.9069 -DE/DX = 0.0 ! ! A37 A(9,14,13) 120.5027 -DE/DX = 0.0 ! ! A38 A(9,14,15) 119.5625 -DE/DX = 0.0 ! ! A39 A(13,14,15) 119.8439 -DE/DX = 0.0 ! ! A40 A(8,20,21) 120.7455 -DE/DX = 0.0 ! ! A41 A(8,20,25) 120.7415 -DE/DX = 0.0 ! ! A42 A(21,20,25) 118.5129 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.5045 -DE/DX = 0.0 ! ! A44 A(20,21,30) 119.5623 -DE/DX = 0.0 ! ! A45 A(22,21,30) 119.8422 -DE/DX = 0.0 ! ! A46 A(21,22,23) 120.0161 -DE/DX = 0.0 ! ! A47 A(21,22,29) 119.9068 -DE/DX = 0.0 ! ! A48 A(23,22,29) 120.0763 -DE/DX = 0.0 ! ! A49 A(22,23,24) 120.4112 -DE/DX = 0.0 ! ! A50 A(22,23,28) 119.7943 -DE/DX = 0.0 ! ! A51 A(24,23,28) 119.7945 -DE/DX = 0.0 ! ! A52 A(23,24,25) 120.018 -DE/DX = 0.0 ! ! A53 A(23,24,27) 120.0752 -DE/DX = 0.0 ! ! A54 A(25,24,27) 119.906 -DE/DX = 0.0 ! ! A55 A(20,25,24) 120.5026 -DE/DX = 0.0 ! ! A56 A(20,25,26) 119.5606 -DE/DX = 0.0 ! ! A57 A(24,25,26) 119.8466 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8787 -DE/DX = 0.0 ! ! D2 D(6,1,2,33) 179.118 -DE/DX = 0.0 ! ! D3 D(34,1,2,3) 178.7925 -DE/DX = 0.0 ! ! D4 D(34,1,2,33) -1.2107 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.7574 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 178.2836 -DE/DX = 0.0 ! ! D7 D(34,1,6,5) -177.9144 -DE/DX = 0.0 ! ! D8 D(34,1,6,7) -1.3882 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.884 -DE/DX = 0.0 ! ! D10 D(1,2,3,32) 178.7842 -DE/DX = 0.0 ! ! D11 D(33,2,3,4) 179.1193 -DE/DX = 0.0 ! ! D12 D(33,2,3,32) -1.2126 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.7546 -DE/DX = 0.0 ! ! D14 D(2,3,4,31) 178.2727 -DE/DX = 0.0 ! ! D15 D(32,3,4,5) -177.9141 -DE/DX = 0.0 ! ! D16 D(32,3,4,31) -1.396 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.8763 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.112 -DE/DX = 0.0 ! ! D19 D(31,4,5,6) -177.4042 -DE/DX = 0.0 ! ! D20 D(31,4,5,8) 2.5842 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.887 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -177.423 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.1247 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 2.5886 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -145.7664 -DE/DX = 0.0 ! ! D26 D(4,5,8,20) 34.2306 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 34.2217 -DE/DX = 0.0 ! ! D28 D(6,5,8,20) -145.7813 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) -145.7975 -DE/DX = 0.0 ! ! D30 D(5,8,9,14) 34.1945 -DE/DX = 0.0 ! ! D31 D(20,8,9,10) 34.2055 -DE/DX = 0.0 ! ! D32 D(20,8,9,14) -145.8025 -DE/DX = 0.0 ! ! D33 D(5,8,20,21) 34.2132 -DE/DX = 0.0 ! ! D34 D(5,8,20,25) -145.7861 -DE/DX = 0.0 ! ! D35 D(9,8,20,21) -145.7898 -DE/DX = 0.0 ! ! D36 D(9,8,20,25) 34.2109 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 179.1336 -DE/DX = 0.0 ! ! D38 D(8,9,10,19) 2.5918 -DE/DX = 0.0 ! ! D39 D(14,9,10,11) -0.8586 -DE/DX = 0.0 ! ! D40 D(14,9,10,19) -177.4004 -DE/DX = 0.0 ! ! D41 D(8,9,14,13) 179.1085 -DE/DX = 0.0 ! ! D42 D(8,9,14,15) 2.5788 -DE/DX = 0.0 ! ! D43 D(10,9,14,13) -0.8993 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) -177.429 -DE/DX = 0.0 ! ! D45 D(9,10,11,12) 1.7431 -DE/DX = 0.0 ! ! D46 D(9,10,11,18) -177.9256 -DE/DX = 0.0 ! ! D47 D(19,10,11,12) 178.2752 -DE/DX = 0.0 ! ! D48 D(19,10,11,18) -1.3935 -DE/DX = 0.0 ! ! D49 D(10,11,12,13) -0.8843 -DE/DX = 0.0 ! ! D50 D(10,11,12,17) 179.1224 -DE/DX = 0.0 ! ! D51 D(18,11,12,13) 178.7838 -DE/DX = 0.0 ! ! D52 D(18,11,12,17) -1.2095 -DE/DX = 0.0 ! ! D53 D(11,12,13,14) -0.873 -DE/DX = 0.0 ! ! D54 D(11,12,13,16) 178.794 -DE/DX = 0.0 ! ! D55 D(17,12,13,14) 179.1203 -DE/DX = 0.0 ! ! D56 D(17,12,13,16) -1.2127 -DE/DX = 0.0 ! ! D57 D(12,13,14,9) 1.7583 -DE/DX = 0.0 ! ! D58 D(12,13,14,15) 178.2782 -DE/DX = 0.0 ! ! D59 D(16,13,14,9) -177.9093 -DE/DX = 0.0 ! ! D60 D(16,13,14,15) -1.3894 -DE/DX = 0.0 ! ! D61 D(8,20,21,22) 179.1104 -DE/DX = 0.0 ! ! D62 D(8,20,21,30) 2.5828 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -0.8903 -DE/DX = 0.0 ! ! D64 D(25,20,21,30) -177.4178 -DE/DX = 0.0 ! ! D65 D(8,20,25,24) 179.1301 -DE/DX = 0.0 ! ! D66 D(8,20,25,26) 2.5883 -DE/DX = 0.0 ! ! D67 D(21,20,25,24) -0.8692 -DE/DX = 0.0 ! ! D68 D(21,20,25,26) -177.411 -DE/DX = 0.0 ! ! D69 D(20,21,22,23) 1.7577 -DE/DX = 0.0 ! ! D70 D(20,21,22,29) -177.9146 -DE/DX = 0.0 ! ! D71 D(30,21,22,23) 178.2755 -DE/DX = 0.0 ! ! D72 D(30,21,22,29) -1.3967 -DE/DX = 0.0 ! ! D73 D(21,22,23,24) -0.8796 -DE/DX = 0.0 ! ! D74 D(21,22,23,28) 179.1161 -DE/DX = 0.0 ! ! D75 D(29,22,23,24) 178.7921 -DE/DX = 0.0 ! ! D76 D(29,22,23,28) -1.2122 -DE/DX = 0.0 ! ! D77 D(22,23,24,25) -0.8793 -DE/DX = 0.0 ! ! D78 D(22,23,24,27) 178.7895 -DE/DX = 0.0 ! ! D79 D(28,23,24,25) 179.125 -DE/DX = 0.0 ! ! D80 D(28,23,24,27) -1.2062 -DE/DX = 0.0 ! ! D81 D(23,24,25,20) 1.7467 -DE/DX = 0.0 ! ! D82 D(23,24,25,26) 178.2787 -DE/DX = 0.0 ! ! D83 D(27,24,25,20) -177.9226 -DE/DX = 0.0 ! ! D84 D(27,24,25,26) -1.3907 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243602 -0.634229 0.014326 2 6 0 0.196976 0.005826 1.252778 3 6 0 1.328842 0.642771 1.761483 4 6 0 2.511550 0.626851 1.046017 5 6 0 2.576306 -0.000570 -0.220461 6 6 0 1.411276 -0.624602 -0.725544 7 1 0 1.452719 -1.145352 -1.672693 8 6 0 3.805305 -0.003715 -0.981473 9 6 0 3.761893 0.065901 -2.424654 10 6 0 4.723204 -0.612196 -3.210771 11 6 0 4.666445 -0.556812 -4.590844 12 6 0 3.677982 0.201037 -5.218711 13 6 0 2.730959 0.891795 -4.462660 14 6 0 2.756989 0.813567 -3.082769 15 1 0 2.038687 1.372511 -2.498297 16 1 0 1.978129 1.494007 -4.955010 17 1 0 3.645538 0.253373 -6.300187 18 1 0 5.386699 -1.106576 -5.183137 19 1 0 5.473468 -1.222973 -2.726990 20 6 0 5.077616 -0.076412 -0.299203 21 6 0 5.216314 -0.822091 0.895223 22 6 0 6.439689 -0.903246 1.533708 23 6 0 7.540961 -0.217355 1.021486 24 6 0 7.422096 0.538381 -0.144847 25 6 0 6.212169 0.596558 -0.810891 26 1 0 6.115579 1.205688 -1.699495 27 1 0 8.275243 1.084329 -0.526811 28 1 0 8.494421 -0.271883 1.532684 29 1 0 6.542788 -1.503911 2.428355 30 1 0 4.371051 -1.377360 1.278884 31 1 0 3.379814 1.145355 1.429747 32 1 0 1.281181 1.154670 2.714113 33 1 0 -0.723998 0.008297 1.823026 34 1 0 -0.632412 -1.143580 -0.366438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394850 0.000000 3 C 2.420957 1.394847 0.000000 4 C 2.792544 2.405343 1.382369 0.000000 5 C 2.428612 2.798515 2.428612 1.414856 0.000000 6 C 1.382376 2.405353 2.792549 2.432112 1.414857 7 H 2.137579 3.385333 3.873796 3.413680 2.163782 8 C 3.751652 4.244055 3.751615 2.486389 1.445540 9 C 4.337878 5.122085 4.876091 3.731432 2.503698 10 C 5.519835 6.386858 6.149792 4.954482 3.731650 11 C 6.385541 7.378390 7.275346 6.149702 4.876303 12 C 6.314849 7.350897 7.378123 6.386604 5.122191 13 C 5.344072 6.314448 6.384975 5.519408 4.337798 14 C 4.243256 5.099321 5.053271 4.140287 2.981320 15 H 3.682745 4.396623 4.379740 3.652639 2.713470 16 H 5.677348 6.627505 6.801283 6.086775 5.000753 17 H 7.227316 8.306693 8.396978 7.442590 6.178254 18 H 7.327222 8.342162 8.231292 7.076271 5.809450 19 H 5.934049 6.722341 6.387904 5.141049 4.021256 20 C 4.876182 5.122114 4.337852 2.981424 2.503698 21 C 5.053626 5.099710 4.243662 3.072119 2.981491 22 C 6.385326 6.314808 5.344419 4.243738 4.337933 23 C 7.378320 7.351015 6.314890 5.099830 5.122229 24 C 7.275378 7.378301 6.385353 5.053656 4.876255 25 C 6.149765 6.386724 5.519613 4.140484 3.731577 26 H 6.387691 6.722012 5.933641 4.567485 4.021076 27 H 8.231254 8.341972 7.326920 5.991930 5.809367 28 H 8.397186 8.306808 7.227342 6.069540 6.178286 29 H 6.801737 6.628017 5.677869 4.764649 5.000924 30 H 4.380318 4.397361 3.683595 2.743872 2.713797 31 H 3.873778 3.385306 2.137551 1.081654 2.163782 32 H 3.400821 2.151940 1.082505 2.138912 3.409348 33 H 2.149531 1.083227 2.149533 3.384541 3.881742 34 H 1.082506 2.151948 3.400825 3.874784 3.409347 6 7 8 9 10 6 C 0.000000 7 H 1.081660 0.000000 8 C 2.486438 2.704770 0.000000 9 C 2.981472 2.713829 1.445512 0.000000 10 C 4.140698 3.653219 2.486475 1.414890 0.000000 11 C 5.053837 4.380642 3.751672 2.428655 1.382350 12 C 5.099823 4.397591 4.244093 2.798581 2.405340 13 C 4.243473 3.683448 3.751643 2.428661 2.792536 14 C 3.071772 2.743501 2.486435 1.414904 2.432116 15 H 2.743129 2.713783 2.704753 2.163814 3.413695 16 H 4.764264 4.244512 4.622850 3.409399 3.874777 17 H 6.069549 5.308352 5.327321 3.881809 3.384534 18 H 5.992197 5.272658 4.622888 3.409388 2.138894 19 H 4.567849 4.157402 2.704845 2.163814 1.081660 20 C 3.731532 4.021067 1.445528 2.503781 2.981593 21 C 4.140556 4.567640 2.486498 3.731682 4.140821 22 C 5.519674 5.933759 3.751703 4.876317 5.053821 23 C 6.386784 6.722088 4.244127 5.122252 5.099769 24 C 6.149772 6.387701 3.751665 4.337953 4.243552 25 C 4.954502 5.140945 2.486447 2.981556 3.072055 26 H 5.140916 5.222104 2.704733 2.713818 2.743605 27 H 7.076298 7.268518 4.622868 5.000933 4.764328 28 H 7.442779 7.786074 5.327355 6.178304 6.069452 29 H 6.087091 6.546446 4.622914 5.809422 5.992143 30 H 3.653032 4.157198 2.704844 4.021227 4.567984 31 H 3.413674 4.311167 2.704697 4.020897 5.140825 32 H 3.874787 4.956167 4.622814 5.809155 7.076269 33 H 3.384547 4.276570 5.327282 6.178132 7.442857 34 H 2.138914 2.460503 4.622865 5.000901 6.087299 11 12 13 14 15 11 C 0.000000 12 C 1.394852 0.000000 13 C 2.420951 1.394852 0.000000 14 C 2.792536 2.405343 1.382353 0.000000 15 H 3.873778 3.385306 2.137534 1.081657 0.000000 16 H 3.400812 2.151932 1.082506 2.138904 2.460461 17 H 2.149537 1.083228 2.149545 3.384541 4.276542 18 H 1.082505 2.151937 3.400813 3.874774 4.956150 19 H 2.137524 3.385299 3.873778 3.413698 4.311213 20 C 4.337975 5.122256 4.876331 3.731703 4.021253 21 C 5.519932 6.386974 6.149903 4.954601 5.140969 22 C 6.385495 7.378457 7.275527 6.149926 6.387875 23 C 6.314769 7.351035 7.378495 6.387026 6.722467 24 C 5.344150 6.314767 6.385544 5.519994 5.934272 25 C 4.243532 5.099746 5.053850 4.140868 4.568084 26 H 3.683245 4.397282 4.380555 3.653401 4.157759 27 H 5.677423 6.627891 6.801990 6.087476 6.547093 28 H 7.227183 8.306809 8.397368 7.443033 7.786484 29 H 7.327128 8.342157 8.231375 7.076402 7.268605 30 H 5.934160 6.722382 6.387824 5.140950 5.221954 31 H 6.387512 6.721803 5.933445 4.567361 4.156891 32 H 8.231135 8.341689 7.326461 5.991510 5.271668 33 H 8.397258 8.306662 7.226835 6.068982 5.307290 34 H 6.802043 6.628125 5.677504 4.764127 4.243855 16 17 18 19 20 16 H 0.000000 17 H 2.475667 0.000000 18 H 4.293417 2.475663 0.000000 19 H 4.956153 4.276525 2.460434 0.000000 20 C 5.809438 6.178302 5.000958 2.713936 0.000000 21 C 7.076396 7.442976 6.087398 3.653390 1.414895 22 C 8.231392 8.397319 6.801922 4.380566 2.428675 23 C 8.342204 8.306792 6.627888 4.397370 2.798599 24 C 7.327186 7.227159 5.677419 3.683337 2.428658 25 C 5.992181 6.069410 4.764304 2.743684 1.414893 26 H 5.272571 5.307954 4.244242 2.714120 2.163785 27 H 7.709113 7.446914 5.901282 4.244334 3.409391 28 H 9.363258 9.227212 7.446939 5.308064 3.881827 29 H 9.183556 9.363202 7.709035 5.272566 3.409407 30 H 7.268580 7.786397 6.546951 4.157665 2.163806 31 H 6.546098 7.785764 7.268357 5.222147 2.713764 32 H 7.708199 9.362699 9.183413 7.268704 5.000855 33 H 7.446515 9.227106 9.363219 7.786350 6.178167 34 H 5.901422 7.447262 7.709193 6.546776 5.809284 21 22 23 24 25 21 C 0.000000 22 C 1.382352 0.000000 23 C 2.405335 1.394855 0.000000 24 C 2.792508 2.420942 1.394847 0.000000 25 C 2.432101 2.792548 2.405358 1.382361 0.000000 26 H 3.413668 3.873791 3.385336 2.137572 1.081659 27 H 3.874747 3.400802 2.151923 1.082505 2.138901 28 H 3.384535 2.149545 1.083228 2.149540 3.384555 29 H 2.138903 1.082506 2.151943 3.400810 3.874790 30 H 1.081660 2.137518 3.385291 3.873751 3.413682 31 H 2.743955 3.683804 4.397591 4.380389 3.652927 32 H 4.764579 5.677903 6.628144 6.801786 6.087018 33 H 6.069404 7.227242 8.306800 8.397163 7.442713 34 H 5.991889 7.326863 8.341957 8.231232 7.076291 26 27 28 29 30 26 H 0.000000 27 H 2.460501 0.000000 28 H 4.276574 2.475655 0.000000 29 H 4.956166 4.293413 2.475680 0.000000 30 H 4.311178 4.956123 4.276526 2.460435 0.000000 31 H 4.156947 5.272293 5.308330 4.245025 2.714664 32 H 6.546292 7.708790 7.447258 5.902052 4.244804 33 H 7.785994 9.363007 9.227244 7.447105 5.308075 34 H 7.268527 9.183442 9.362991 7.708709 5.272227 31 32 33 34 31 H 0.000000 32 H 2.460476 0.000000 33 H 4.276545 2.475672 0.000000 34 H 4.956153 4.293435 2.475674 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.788223 -2.411710 -0.695878 2 6 0 -2.345951 -3.536699 0.000111 3 6 0 -1.137487 -3.506555 0.696032 4 6 0 -0.360897 -2.363005 0.683983 5 6 0 -0.798995 -1.204616 -0.000139 6 6 0 -2.036687 -1.251530 -0.684052 7 1 0 -2.368160 -0.389662 -1.247345 8 6 0 0.000033 0.000017 -0.000112 9 6 0 -0.643730 1.294263 -0.000107 10 6 0 -0.065375 2.389802 -0.683637 11 6 0 -0.694284 3.620748 -0.695287 12 6 0 -1.889976 3.800042 0.000262 13 6 0 -2.468495 2.738148 0.695467 14 6 0 -1.866449 1.493845 0.683324 15 1 0 -2.302359 0.679447 1.246104 16 1 0 -3.386264 2.888295 1.249521 17 1 0 -2.372321 4.769952 0.000436 18 1 0 -0.260304 4.443335 -1.249209 19 1 0 0.846913 2.246110 -1.246727 20 6 0 1.442773 -0.089726 -0.000024 21 6 0 2.102320 -1.138299 -0.683706 22 6 0 3.482811 -1.208995 -0.695686 23 6 0 4.235987 -0.263243 -0.000058 24 6 0 3.605656 0.768410 0.695621 25 6 0 2.227015 0.869071 0.683786 26 1 0 1.739685 1.653533 1.246916 27 1 0 4.194611 1.488025 1.249790 28 1 0 5.317131 -0.330417 -0.000046 29 1 0 3.978156 -1.995972 -1.249871 30 1 0 1.521683 -1.856434 -1.246849 31 1 0 0.561964 -2.333093 1.247372 32 1 0 -0.808946 -4.376261 1.250550 33 1 0 -2.944736 -4.439382 0.000204 34 1 0 -3.717331 -2.447283 -1.250236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3997069 0.3996830 0.2146787 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.38659 -10.33815 -10.33814 -10.33811 -10.32503 Alpha occ. eigenvalues -- -10.32502 -10.32502 -10.32501 -10.32500 -10.32499 Alpha occ. eigenvalues -- -10.32129 -10.32128 -10.32127 -10.31187 -10.31187 Alpha occ. eigenvalues -- -10.31186 -10.31185 -10.31184 -10.31184 -1.03567 Alpha occ. eigenvalues -- -1.00251 -1.00251 -0.95661 -0.90186 -0.90186 Alpha occ. eigenvalues -- -0.89187 -0.88857 -0.88857 -0.82468 -0.76547 Alpha occ. eigenvalues -- -0.76546 -0.74384 -0.74338 -0.74337 -0.70512 Alpha occ. eigenvalues -- -0.66839 -0.66838 -0.64309 -0.61591 -0.61591 Alpha occ. eigenvalues -- -0.60310 -0.59402 -0.59402 -0.58006 -0.56819 Alpha occ. eigenvalues -- -0.56690 -0.56689 -0.56263 -0.56262 -0.51966 Alpha occ. eigenvalues -- -0.51282 -0.51282 -0.50872 -0.49672 -0.49671 Alpha occ. eigenvalues -- -0.48944 -0.48136 -0.48135 -0.44212 -0.40691 Alpha occ. eigenvalues -- -0.40135 -0.40135 -0.39406 -0.39405 Alpha virt. eigenvalues -- -0.26659 -0.16575 -0.16574 -0.16562 -0.14229 Alpha virt. eigenvalues -- -0.14229 -0.10928 -0.09999 -0.09045 -0.09044 Alpha virt. eigenvalues -- -0.07938 -0.07634 -0.07634 -0.06852 -0.06714 Alpha virt. eigenvalues -- -0.06714 -0.05041 -0.05040 -0.04881 -0.04843 Alpha virt. eigenvalues -- -0.03339 -0.03339 -0.02141 -0.01832 -0.01649 Alpha virt. eigenvalues -- -0.01648 -0.01146 -0.01146 -0.00634 -0.00633 Alpha virt. eigenvalues -- -0.00492 0.00230 0.01491 0.01492 0.02126 Alpha virt. eigenvalues -- 0.02612 0.02612 0.02613 0.03305 0.03307 Alpha virt. eigenvalues -- 0.03584 0.04083 0.04120 0.04121 0.04978 Alpha virt. eigenvalues -- 0.04978 0.06305 0.06306 0.06754 0.07480 Alpha virt. eigenvalues -- 0.07497 0.07497 0.08109 0.08134 0.08135 Alpha virt. eigenvalues -- 0.08863 0.09105 0.09603 0.09603 0.09934 Alpha virt. eigenvalues -- 0.10067 0.10067 0.10471 0.10473 0.10543 Alpha virt. eigenvalues -- 0.11278 0.11788 0.11986 0.11987 0.12147 Alpha virt. eigenvalues -- 0.12148 0.12271 0.13546 0.13576 0.13577 Alpha virt. eigenvalues -- 0.14040 0.14041 0.14127 0.14727 0.14729 Alpha virt. eigenvalues -- 0.14931 0.15819 0.15821 0.16351 0.16353 Alpha virt. eigenvalues -- 0.17623 0.17624 0.17886 0.17936 0.17938 Alpha virt. eigenvalues -- 0.18081 0.18241 0.19746 0.19749 0.19906 Alpha virt. eigenvalues -- 0.19908 0.20060 0.20202 0.21177 0.21179 Alpha virt. eigenvalues -- 0.21327 0.22550 0.22551 0.22966 0.22967 Alpha virt. eigenvalues -- 0.23552 0.24173 0.24406 0.24407 0.26016 Alpha virt. eigenvalues -- 0.30341 0.30343 0.32448 0.32450 0.35042 Alpha virt. eigenvalues -- 0.35052 0.35053 0.35751 0.37594 0.37963 Alpha virt. eigenvalues -- 0.38735 0.38736 0.39357 0.39980 0.40182 Alpha virt. eigenvalues -- 0.40182 0.40317 0.40318 0.40719 0.41139 Alpha virt. eigenvalues -- 0.41141 0.42931 0.42935 0.44427 0.44428 Alpha virt. eigenvalues -- 0.45887 0.45983 0.45985 0.46029 0.47371 Alpha virt. eigenvalues -- 0.47373 0.47838 0.49764 0.49767 0.49972 Alpha virt. eigenvalues -- 0.50720 0.51007 0.51007 0.51929 0.52003 Alpha virt. eigenvalues -- 0.52444 0.52445 0.52977 0.52978 0.53036 Alpha virt. eigenvalues -- 0.54123 0.54125 0.54201 0.54598 0.54598 Alpha virt. eigenvalues -- 0.57235 0.57263 0.57265 0.57462 0.57463 Alpha virt. eigenvalues -- 0.58396 0.59352 0.59353 0.59673 0.59866 Alpha virt. eigenvalues -- 0.60701 0.60705 0.61706 0.61928 0.61931 Alpha virt. eigenvalues -- 0.62583 0.63466 0.63466 0.64785 0.64786 Alpha virt. eigenvalues -- 0.65191 0.65657 0.66360 0.66362 0.67354 Alpha virt. eigenvalues -- 0.67503 0.67505 0.68094 0.68095 0.68411 Alpha virt. eigenvalues -- 0.68956 0.69099 0.69101 0.69633 0.70661 Alpha virt. eigenvalues -- 0.70662 0.70974 0.72133 0.72650 0.72651 Alpha virt. eigenvalues -- 0.73177 0.73178 0.73926 0.74254 0.77093 Alpha virt. eigenvalues -- 0.77093 0.77896 0.77897 0.79606 0.79609 Alpha virt. eigenvalues -- 0.81383 0.81938 0.81941 0.85276 0.85575 Alpha virt. eigenvalues -- 0.88068 0.88069 0.88595 0.89714 0.91962 Alpha virt. eigenvalues -- 0.91965 0.93904 0.93907 0.94216 0.94900 Alpha virt. eigenvalues -- 0.94903 0.98875 0.98878 0.99571 1.01188 Alpha virt. eigenvalues -- 1.04019 1.04026 1.05204 1.05207 1.06067 Alpha virt. eigenvalues -- 1.07092 1.08696 1.08696 1.10291 1.12177 Alpha virt. eigenvalues -- 1.12183 1.12797 1.12799 1.14057 1.15393 Alpha virt. eigenvalues -- 1.15395 1.18125 1.19043 1.19452 1.19453 Alpha virt. eigenvalues -- 1.20025 1.20391 1.20393 1.20882 1.22266 Alpha virt. eigenvalues -- 1.22266 1.22958 1.22959 1.23850 1.23879 Alpha virt. eigenvalues -- 1.23880 1.24975 1.25580 1.26235 1.26727 Alpha virt. eigenvalues -- 1.27957 1.27959 1.31000 1.31000 1.35629 Alpha virt. eigenvalues -- 1.36893 1.36897 1.37515 1.37516 1.39709 Alpha virt. eigenvalues -- 1.39710 1.39897 1.40693 1.42824 1.42825 Alpha virt. eigenvalues -- 1.44465 1.44665 1.44667 1.46230 1.46405 Alpha virt. eigenvalues -- 1.46406 1.51764 1.52200 1.52704 1.52707 Alpha virt. eigenvalues -- 1.53777 1.53779 1.56008 1.56013 1.56030 Alpha virt. eigenvalues -- 1.61516 1.63716 1.63717 1.66443 1.66447 Alpha virt. eigenvalues -- 1.67587 1.68302 1.68308 1.68842 1.72582 Alpha virt. eigenvalues -- 1.75673 1.75681 1.78097 1.86107 1.86112 Alpha virt. eigenvalues -- 1.86502 1.86505 1.86897 1.91490 1.91491 Alpha virt. eigenvalues -- 1.92479 2.01616 2.05633 2.05636 2.07127 Alpha virt. eigenvalues -- 2.11549 2.12823 2.12824 2.14653 2.14655 Alpha virt. eigenvalues -- 2.21471 2.21472 2.21793 2.22034 2.22035 Alpha virt. eigenvalues -- 2.23187 2.37981 2.37985 2.39446 2.48325 Alpha virt. eigenvalues -- 2.48530 2.48532 2.53261 2.54111 2.54112 Alpha virt. eigenvalues -- 2.54641 2.54668 2.54669 2.57436 2.58201 Alpha virt. eigenvalues -- 2.58204 2.61830 2.63323 2.63325 2.64260 Alpha virt. eigenvalues -- 2.64260 2.64652 2.64729 2.65720 2.65720 Alpha virt. eigenvalues -- 2.66166 2.66170 2.68930 2.71313 2.71816 Alpha virt. eigenvalues -- 2.71840 2.71841 2.72453 2.72453 2.73135 Alpha virt. eigenvalues -- 2.75449 2.75912 2.75918 2.80330 2.80332 Alpha virt. eigenvalues -- 2.83362 2.83763 2.83767 2.84378 2.85889 Alpha virt. eigenvalues -- 2.86125 2.86129 2.94671 2.94674 2.94804 Alpha virt. eigenvalues -- 2.95853 2.95854 2.97397 2.98105 2.98107 Alpha virt. eigenvalues -- 2.99338 3.00395 3.01671 3.01672 3.04091 Alpha virt. eigenvalues -- 3.04095 3.05135 3.05135 3.05382 3.09151 Alpha virt. eigenvalues -- 3.10943 3.10946 3.13857 3.13985 3.13988 Alpha virt. eigenvalues -- 3.14433 3.14458 3.14461 3.16609 3.18588 Alpha virt. eigenvalues -- 3.18590 3.21083 3.21088 3.22440 3.22795 Alpha virt. eigenvalues -- 3.22797 3.23622 3.24261 3.25791 3.25792 Alpha virt. eigenvalues -- 3.26297 3.27812 3.27815 3.28160 3.31508 Alpha virt. eigenvalues -- 3.31511 3.33871 3.35572 3.35576 3.35903 Alpha virt. eigenvalues -- 3.36887 3.36889 3.37582 3.39932 3.39933 Alpha virt. eigenvalues -- 3.40593 3.40595 3.41885 3.42992 3.42993 Alpha virt. eigenvalues -- 3.43977 3.44990 3.45447 3.45447 3.45879 Alpha virt. eigenvalues -- 3.45881 3.47312 3.48260 3.48645 3.48645 Alpha virt. eigenvalues -- 3.51378 3.51380 3.51892 3.53445 3.53450 Alpha virt. eigenvalues -- 3.53737 3.56350 3.59576 3.59580 3.61047 Alpha virt. eigenvalues -- 3.61049 3.61171 3.61493 3.63181 3.63386 Alpha virt. eigenvalues -- 3.63388 3.64009 3.64312 3.64315 3.68469 Alpha virt. eigenvalues -- 3.68472 3.69420 3.69421 3.71198 3.73385 Alpha virt. eigenvalues -- 3.74865 3.75354 3.75355 3.76933 3.76939 Alpha virt. eigenvalues -- 3.78166 3.79955 3.79956 3.81135 3.81137 Alpha virt. eigenvalues -- 3.81382 3.82725 3.83278 3.83281 3.83766 Alpha virt. eigenvalues -- 3.86034 3.86036 3.88245 3.94064 3.94066 Alpha virt. eigenvalues -- 4.01418 4.01422 4.02821 4.04186 4.04189 Alpha virt. eigenvalues -- 4.14211 4.14216 4.15239 4.31566 4.41166 Alpha virt. eigenvalues -- 4.41167 4.43122 4.46635 4.46635 4.50105 Alpha virt. eigenvalues -- 4.58939 4.58941 4.66921 4.67428 4.67432 Alpha virt. eigenvalues -- 4.68366 4.97520 4.97526 5.14610 5.15570 Alpha virt. eigenvalues -- 5.15572 23.47386 23.63076 23.63078 23.76628 Alpha virt. eigenvalues -- 23.85367 23.85370 23.88124 23.88965 23.88965 Alpha virt. eigenvalues -- 23.91470 23.94833 23.95935 23.95935 23.98196 Alpha virt. eigenvalues -- 24.02630 24.02636 24.03674 24.03684 24.10089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.714644 -0.404876 1.078781 -2.002540 -0.543871 -3.088017 2 C -0.404876 5.743652 -0.405361 1.027934 -0.639024 1.028606 3 C 1.078781 -0.405361 9.721530 -3.090685 -0.545951 -2.005129 4 C -2.002540 1.027934 -3.090685 11.786991 0.025302 -0.072333 5 C -0.543871 -0.639024 -0.545951 0.025302 8.183385 0.026566 6 C -3.088017 1.028606 -2.005129 -0.072333 0.026566 11.787687 7 H -0.106212 0.017410 -0.000032 0.034979 -0.008514 0.448465 8 C 0.591386 -0.403819 0.592236 -0.837843 0.336567 -0.838939 9 C 0.016958 -0.058798 0.299345 0.208682 -0.835437 -0.565662 10 C 0.156388 0.027063 -0.278196 0.202838 0.207431 -0.261502 11 C 0.067009 0.019758 -0.108793 -0.278576 0.299326 0.425163 12 C -0.001935 -0.007676 0.019783 0.027205 -0.058542 -0.095885 13 C -0.072106 -0.001800 0.066873 0.155971 0.015498 0.026754 14 C 0.026005 -0.095757 0.425138 -0.261474 -0.563673 -0.341556 15 H 0.006379 -0.000543 -0.002071 -0.013940 -0.000977 -0.008063 16 H 0.000038 0.000076 -0.000064 -0.000129 -0.000159 -0.000170 17 H -0.000157 0.000003 -0.000008 0.000061 0.000690 -0.000350 18 H -0.000028 0.000003 -0.000001 0.000237 0.001070 -0.000525 19 H -0.001193 0.000008 0.000151 -0.000401 -0.000357 -0.002172 20 C 0.297392 -0.058256 0.015206 -0.563861 -0.834027 0.208585 21 C 0.424789 -0.095823 0.026019 -0.340853 -0.563262 -0.261800 22 C 0.067225 -0.001999 -0.071197 0.025871 0.015475 0.156113 23 C 0.019691 -0.007649 -0.001977 -0.095602 -0.058571 0.027089 24 C -0.108425 0.019679 0.067053 0.423941 0.298364 -0.277962 25 C -0.278292 0.027242 0.155743 -0.260485 0.207760 0.202770 26 H 0.000154 0.000008 -0.001197 -0.002186 -0.000369 -0.000393 27 H -0.000001 0.000003 -0.000028 -0.000525 0.001069 0.000237 28 H -0.000007 0.000003 -0.000157 -0.000349 0.000690 0.000061 29 H -0.000064 0.000076 0.000040 -0.000163 -0.000166 -0.000131 30 H -0.002045 -0.000553 0.006406 -0.008186 -0.000989 -0.013912 31 H -0.000031 0.017405 -0.106119 0.448362 -0.008489 0.034963 32 H 0.015059 -0.052884 0.408754 -0.019718 -0.000534 -0.004990 33 H -0.056635 0.429321 -0.056641 0.011695 0.005259 0.011676 34 H 0.408765 -0.052894 0.015061 -0.005006 -0.000520 -0.019734 7 8 9 10 11 12 1 C -0.106212 0.591386 0.016958 0.156388 0.067009 -0.001935 2 C 0.017410 -0.403819 -0.058798 0.027063 0.019758 -0.007676 3 C -0.000032 0.592236 0.299345 -0.278196 -0.108793 0.019783 4 C 0.034979 -0.837843 0.208682 0.202838 -0.278576 0.027205 5 C -0.008514 0.336567 -0.835437 0.207431 0.299326 -0.058542 6 C 0.448465 -0.838939 -0.565662 -0.261502 0.425163 -0.095885 7 H 0.523957 -0.015815 -0.001033 -0.013969 -0.002055 -0.000547 8 C -0.015815 7.103699 0.335436 -0.838684 0.593239 -0.404290 9 C -0.001033 0.335436 8.186179 0.026059 -0.546073 -0.638896 10 C -0.013969 -0.838684 0.026059 11.793335 -3.098505 1.029480 11 C -0.002055 0.593239 -0.546073 -3.098505 9.729521 -0.407041 12 C -0.000547 -0.404290 -0.638896 1.029480 -0.407041 5.744361 13 C 0.006399 0.593326 -0.545283 -2.006629 1.081866 -0.406867 14 C -0.008061 -0.841376 0.027355 -0.067864 -2.008852 1.030555 15 H -0.001379 -0.015823 -0.008524 0.034931 0.000000 0.017395 16 H 0.000034 0.002886 -0.000485 -0.004969 0.015044 -0.052912 17 H 0.000001 0.000123 0.005264 0.011675 -0.056629 0.429310 18 H -0.000009 0.002893 -0.000512 -0.019709 0.408735 -0.052897 19 H 0.000047 -0.015853 -0.008582 0.448298 -0.105986 0.017404 20 C -0.000420 0.334010 -0.834534 -0.565606 0.016007 -0.058805 21 C -0.002167 -0.840756 0.207574 -0.261031 0.156960 0.027058 22 C -0.001194 0.592693 0.300006 0.423869 0.066824 0.019710 23 C 0.000008 -0.404015 -0.058965 -0.095252 -0.001822 -0.007648 24 C 0.000156 0.592647 0.016893 0.024837 -0.072094 -0.001915 25 C -0.000399 -0.837596 -0.567722 -0.337289 0.026305 -0.095560 26 H 0.000003 -0.015883 -0.000989 -0.008178 0.006424 -0.000552 27 H -0.000000 0.002891 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0.027355 -0.008524 -0.000485 0.005264 -0.000512 10 C -2.006629 -0.067864 0.034931 -0.004969 0.011675 -0.019709 11 C 1.081866 -2.008852 0.000000 0.015044 -0.056629 0.408735 12 C -0.406867 1.030555 0.017395 -0.052912 0.429310 -0.052897 13 C 9.725472 -3.096523 -0.106273 0.408771 -0.056619 0.015052 14 C -3.096523 11.795762 0.448489 -0.019768 0.011672 -0.004986 15 H -0.106273 0.448489 0.523963 -0.005281 -0.000313 0.000067 16 H 0.408771 -0.019768 -0.005281 0.539905 -0.004779 -0.000292 17 H -0.056619 0.011672 -0.000313 -0.004779 0.535741 -0.004779 18 H 0.015052 -0.004986 0.000067 -0.000292 -0.004779 0.539906 19 H -0.000015 0.034932 -0.000332 0.000067 -0.000313 -0.005281 20 C 0.299338 0.207457 -0.000416 0.001071 0.000690 -0.000168 21 C -0.278378 0.201730 -0.000390 0.000237 0.000061 -0.000132 22 C -0.108680 -0.277972 0.000156 -0.000001 -0.000007 -0.000064 23 C 0.019717 0.026952 0.000008 0.000003 0.000003 0.000076 24 C 0.067079 0.157011 -0.001191 -0.000028 -0.000157 0.000038 25 C 0.424850 -0.262685 -0.002170 -0.000525 -0.000350 -0.000162 26 H -0.002054 -0.013899 0.000047 -0.000009 0.000001 0.000034 27 H -0.000064 -0.000132 0.000000 -0.000000 0.000000 0.000001 28 H -0.000008 0.000061 -0.000000 0.000000 -0.000000 0.000000 29 H -0.000001 0.000237 -0.000000 -0.000000 0.000000 -0.000000 30 H 0.000153 -0.000388 0.000003 -0.000000 -0.000000 0.000000 31 H -0.001194 -0.002169 0.000047 0.000000 -0.000000 -0.000000 32 H -0.000028 -0.000527 -0.000009 -0.000000 0.000000 -0.000000 33 H -0.000157 -0.000350 0.000001 0.000000 -0.000000 0.000000 34 H 0.000039 -0.000165 0.000034 0.000001 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.001193 0.297392 0.424789 0.067225 0.019691 -0.108425 2 C 0.000008 -0.058256 -0.095823 -0.001999 -0.007649 0.019679 3 C 0.000151 0.015206 0.026019 -0.071197 -0.001977 0.067053 4 C -0.000401 -0.563861 -0.340853 0.025871 -0.095602 0.423941 5 C -0.000357 -0.834027 -0.563262 0.015475 -0.058571 0.298364 6 C -0.002172 0.208585 -0.261800 0.156113 0.027089 -0.277962 7 H 0.000047 -0.000420 -0.002167 -0.001194 0.000008 0.000156 8 C -0.015853 0.334010 -0.840756 0.592693 -0.404015 0.592647 9 C -0.008582 -0.834534 0.207574 0.300006 -0.058965 0.016893 10 C 0.448298 -0.565606 -0.261031 0.423869 -0.095252 0.024837 11 C -0.105986 0.016007 0.156960 0.066824 -0.001822 -0.072094 12 C 0.017404 -0.058805 0.027058 0.019710 -0.007648 -0.001915 13 C -0.000015 0.299338 -0.278378 -0.108680 0.019717 0.067079 14 C 0.034932 0.207457 0.201730 -0.277972 0.026952 0.157011 15 H -0.000332 -0.000416 -0.000390 0.000156 0.000008 -0.001191 16 H 0.000067 0.001071 0.000237 -0.000001 0.000003 -0.000028 17 H -0.000313 0.000690 0.000061 -0.000007 0.000003 -0.000157 18 H -0.005281 -0.000168 -0.000132 -0.000064 0.000076 0.000038 19 H 0.523966 -0.000998 -0.013883 -0.002055 -0.000546 0.006406 20 C -0.000998 8.185985 0.027610 -0.547215 -0.638871 -0.545168 21 C -0.013883 0.027610 11.791772 -3.093552 1.028728 -2.004740 22 C -0.002055 -0.547215 -3.093552 9.724427 -0.405362 1.078881 23 C -0.000546 -0.638871 1.028728 -0.405362 5.743830 -0.404993 24 C 0.006406 -0.545168 -2.004740 1.078881 -0.404993 9.718721 25 C -0.008151 0.027401 -0.071634 -2.004801 1.027873 -3.089704 26 H -0.001377 -0.008424 0.035038 -0.000028 0.017412 -0.106148 27 H 0.000034 -0.000521 -0.004995 0.015060 -0.052907 0.408760 28 H 0.000001 0.005275 0.011675 -0.056626 0.429313 -0.056622 29 H -0.000009 -0.000482 -0.019748 0.408746 -0.052906 0.015051 30 H 0.000047 -0.008495 0.448341 -0.106130 0.017404 -0.000023 31 H 0.000003 -0.001015 -0.008123 0.006394 -0.000547 -0.002050 32 H -0.000000 -0.000164 -0.000172 0.000039 0.000075 -0.000064 33 H -0.000000 0.000689 -0.000349 -0.000157 0.000003 -0.000007 34 H 0.000000 0.001075 -0.000527 -0.000029 0.000003 -0.000001 25 26 27 28 29 30 1 C -0.278292 0.000154 -0.000001 -0.000007 -0.000064 -0.002045 2 C 0.027242 0.000008 0.000003 0.000003 0.000076 -0.000553 3 C 0.155743 -0.001197 -0.000028 -0.000157 0.000040 0.006406 4 C -0.260485 -0.002186 -0.000525 -0.000349 -0.000163 -0.008186 5 C 0.207760 -0.000369 0.001069 0.000690 -0.000166 -0.000989 6 C 0.202770 -0.000393 0.000237 0.000061 -0.000131 -0.013912 7 H -0.000399 0.000003 -0.000000 -0.000000 0.000000 0.000047 8 C -0.837596 -0.015883 0.002891 0.000125 0.002892 -0.015807 9 C -0.567722 -0.000989 -0.000166 0.000690 0.001074 -0.000362 10 C -0.337289 -0.008178 -0.000164 -0.000349 -0.000526 -0.002183 11 C 0.026305 0.006424 0.000038 -0.000157 -0.000029 -0.001198 12 C -0.095560 -0.000552 0.000076 0.000004 0.000003 0.000008 13 C 0.424850 -0.002054 -0.000064 -0.000008 -0.000001 0.000153 14 C -0.262685 -0.013899 -0.000132 0.000061 0.000237 -0.000388 15 H -0.002170 0.000047 0.000000 -0.000000 -0.000000 0.000003 16 H -0.000525 -0.000009 -0.000000 0.000000 -0.000000 -0.000000 17 H -0.000350 0.000001 0.000000 -0.000000 0.000000 -0.000000 18 H -0.000162 0.000034 0.000001 0.000000 -0.000000 0.000000 19 H -0.008151 -0.001377 0.000034 0.000001 -0.000009 0.000047 20 C 0.027401 -0.008424 -0.000521 0.005275 -0.000482 -0.008495 21 C -0.071634 0.035038 -0.004995 0.011675 -0.019748 0.448341 22 C -2.004801 -0.000028 0.015060 -0.056626 0.408746 -0.106130 23 C 1.027873 0.017412 -0.052907 0.429313 -0.052906 0.017404 24 C -3.089704 -0.106148 0.408760 -0.056622 0.015051 -0.000023 25 C 11.786932 0.448280 -0.019717 0.011657 -0.004990 0.034953 26 H 0.448280 0.523961 -0.005280 -0.000313 0.000067 -0.000332 27 H -0.019717 -0.005280 0.539910 -0.004779 -0.000292 0.000067 28 H 0.011657 -0.000313 -0.004779 0.535744 -0.004778 -0.000313 29 H -0.004990 0.000067 -0.000292 -0.004778 0.539907 -0.005281 30 H 0.034953 -0.000332 0.000067 -0.000313 -0.005281 0.523974 31 H -0.013918 0.000047 -0.000009 0.000001 0.000034 -0.001372 32 H -0.000130 0.000000 -0.000000 0.000000 0.000001 0.000034 33 H 0.000061 -0.000000 0.000000 -0.000000 0.000000 0.000001 34 H 0.000237 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 32 33 34 1 C -0.000031 0.015059 -0.056635 0.408765 2 C 0.017405 -0.052884 0.429321 -0.052894 3 C -0.106119 0.408754 -0.056641 0.015061 4 C 0.448362 -0.019718 0.011695 -0.005006 5 C -0.008489 -0.000534 0.005259 -0.000520 6 C 0.034963 -0.004990 0.011676 -0.019734 7 H -0.000332 0.000067 -0.000313 -0.005279 8 C -0.015835 0.002882 0.000124 0.002895 9 C -0.000379 0.001074 0.000690 -0.000167 10 C -0.000402 0.000237 0.000061 -0.000131 11 C 0.000154 -0.000001 -0.000008 -0.000064 12 C 0.000008 0.000003 0.000004 0.000076 13 C -0.001194 -0.000028 -0.000157 0.000039 14 C -0.002169 -0.000527 -0.000350 -0.000165 15 H 0.000047 -0.000009 0.000001 0.000034 16 H 0.000000 -0.000000 0.000000 0.000001 17 H -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 19 H 0.000003 -0.000000 -0.000000 0.000000 20 C -0.001015 -0.000164 0.000689 0.001075 21 C -0.008123 -0.000172 -0.000349 -0.000527 22 C 0.006394 0.000039 -0.000157 -0.000029 23 C -0.000547 0.000075 0.000003 0.000003 24 C -0.002050 -0.000064 -0.000007 -0.000001 25 C -0.013918 -0.000130 0.000061 0.000237 26 H 0.000047 0.000000 -0.000000 -0.000000 27 H -0.000009 -0.000000 0.000000 -0.000000 28 H 0.000001 0.000000 -0.000000 0.000000 29 H 0.000034 0.000001 0.000000 -0.000000 30 H -0.001372 0.000034 0.000001 -0.000009 31 H 0.523967 -0.005280 -0.000313 0.000067 32 H -0.005280 0.539908 -0.004779 -0.000292 33 H -0.000313 -0.004779 0.535752 -0.004779 34 H 0.000067 -0.000292 -0.004779 0.539909 Mulliken charges: 1 1 C -0.224228 2 C -0.070538 3 C -0.224514 4 C -0.525216 5 C 1.038982 6 C -0.525510 7 H 0.136156 8 C 0.659384 9 C 1.039286 10 C -0.525363 11 C -0.224492 12 C -0.070475 13 C -0.224479 14 C -0.525179 15 H 0.136174 16 H 0.121438 17 H 0.129162 18 H 0.121433 19 H 0.136137 20 C 1.039656 21 C -0.525276 22 C -0.224421 23 C -0.070557 24 C -0.224225 25 C -0.525784 26 H 0.136137 27 H 0.121433 28 H 0.129157 29 H 0.121437 30 H 0.136139 31 H 0.136126 32 H 0.121438 33 H 0.129150 34 H 0.121433 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.102794 2 C 0.058612 3 C -0.103077 4 C -0.389090 5 C 1.038982 6 C -0.389354 8 C 0.659384 9 C 1.039286 10 C -0.389226 11 C -0.103059 12 C 0.058687 13 C -0.103042 14 C -0.389005 20 C 1.039656 21 C -0.389138 22 C -0.102984 23 C 0.058600 24 C -0.102791 25 C -0.389647 Electronic spatial extent (au): = 4991.1901 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0012 Z= 0.0002 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.5528 YY= -65.5552 ZZ= -105.7668 XY= -0.0002 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4055 YY= 13.4031 ZZ= -26.8085 XY= -0.0002 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.1982 YYY= 11.9432 ZZZ= -0.0001 XYY= -63.1884 XXY= -11.9004 XXZ= -0.0035 XZZ= 0.0001 YZZ= -0.0138 YYZ= 0.0131 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2534.4982 YYYY= -2534.3646 ZZZZ= -382.1423 XXXY= -0.0371 XXXZ= 18.9440 YYYX= 0.0003 YYYZ= -100.6476 ZZZX= 0.0141 ZZZY= -0.0065 XXYY= -844.8155 XXZZ= -587.1466 YYZZ= -587.1078 XXYZ= 100.6667 YYXZ= -18.9912 ZZXY= 0.0162 N-N= 1.266512575830D+03 E-N=-4.215079663219D+03 KE= 7.298174929951D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C19H15(1+)\KDEGLOPPER\2 6-Mar-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C19H15(+1) trityl catio n\\1,1\C,0.2436016454,-0.6342289656,0.0143262727\C,0.1969761984,0.0058 255461,1.2527784974\C,1.3288418001,0.6427707942,1.7614830378\C,2.51155 01817,0.6268509894,1.0460174918\C,2.5763059499,-0.0005697448,-0.220460 9589\C,1.4112755757,-0.6246020438,-0.725543721\H,1.4527190442,-1.14535 23037,-1.6726925753\C,3.8053045401,-0.0037148634,-0.9814727472\C,3.761 8933988,0.0659012535,-2.4246542115\C,4.7232040426,-0.6121963676,-3.210 7706135\C,4.6664454789,-0.5568121617,-4.5908437906\C,3.6779821529,0.20 10368231,-5.2187111172\C,2.7309589326,0.8917951652,-4.4626603636\C,2.7 569885068,0.8135666608,-3.0827685977\H,2.0386874638,1.3725111054,-2.49 82965643\H,1.9781289731,1.4940069105,-4.9550100217\H,3.6455380406,0.25 33729722,-6.3001873756\H,5.3866992714,-1.1065764763,-5.1831369249\H,5. 4734681511,-1.2229726487,-2.7269896281\C,5.0776158125,-0.0764119615,-0 .2992031599\C,5.2163136164,-0.8220910119,0.8952227972\C,6.4396891991,- 0.9032462897,1.5337082933\C,7.5409612851,-0.2173550899,1.0214855508\C, 7.4220955767,0.5383808878,-0.1448471674\C,6.2121688818,0.5965575337,-0 .8108914099\H,6.11557923,1.2056881502,-1.6994950816\H,8.2752430079,1.0 843293099,-0.5268108548\H,8.4944210597,-0.2718829422,1.5326840546\H,6. 5427881552,-1.5039112463,2.4283547639\H,4.3710513004,-1.3773601303,1.2 788835288\H,3.3798136264,1.1453548166,1.4297468602\H,1.2811812255,1.15 46703817,2.7141132238\H,-0.7239975406,0.0082974459,1.8230255308\H,-0.6 324115878,-1.1435797884,-0.3664381947\\Version=ES64L-G16RevC.01\State= 1-A\HF=-733.0150336\RMSD=6.697e-09\RMSF=9.230e-06\Dipole=0.0002383,0.0 000746,-0.0003954\Quadrupole=9.935928,-19.8346174,9.8986895,-0.9497134 ,-0.0440955,-1.4088566\PG=C01 [X(C19H15)]\\@ The archive entry for this job was punched. IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 14 hours 21 minutes 30.7 seconds. Elapsed time: 0 days 0 hours 54 minutes 12.5 seconds. File lengths (MBytes): RWF= 219 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 26 18:23:19 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/372639/Gau-396200.chk" ------------------------ C19H15(+1) trityl cation ------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2436016454,-0.6342289656,0.0143262727 C,0,0.1969761984,0.0058255461,1.2527784974 C,0,1.3288418001,0.6427707942,1.7614830378 C,0,2.5115501817,0.6268509894,1.0460174918 C,0,2.5763059499,-0.0005697448,-0.2204609589 C,0,1.4112755757,-0.6246020438,-0.725543721 H,0,1.4527190442,-1.1453523037,-1.6726925753 C,0,3.8053045401,-0.0037148634,-0.9814727472 C,0,3.7618933988,0.0659012535,-2.4246542115 C,0,4.7232040426,-0.6121963676,-3.2107706135 C,0,4.6664454789,-0.5568121617,-4.5908437906 C,0,3.6779821529,0.2010368231,-5.2187111172 C,0,2.7309589326,0.8917951652,-4.4626603636 C,0,2.7569885068,0.8135666608,-3.0827685977 H,0,2.0386874638,1.3725111054,-2.4982965643 H,0,1.9781289731,1.4940069105,-4.9550100217 H,0,3.6455380406,0.2533729722,-6.3001873756 H,0,5.3866992714,-1.1065764763,-5.1831369249 H,0,5.4734681511,-1.2229726487,-2.7269896281 C,0,5.0776158125,-0.0764119615,-0.2992031599 C,0,5.2163136164,-0.8220910119,0.8952227972 C,0,6.4396891991,-0.9032462897,1.5337082933 C,0,7.5409612851,-0.2173550899,1.0214855508 C,0,7.4220955767,0.5383808878,-0.1448471674 C,0,6.2121688818,0.5965575337,-0.8108914099 H,0,6.11557923,1.2056881502,-1.6994950816 H,0,8.2752430079,1.0843293099,-0.5268108548 H,0,8.4944210597,-0.2718829422,1.5326840546 H,0,6.5427881552,-1.5039112463,2.4283547639 H,0,4.3710513004,-1.3773601303,1.2788835288 H,0,3.3798136264,1.1453548166,1.4297468602 H,0,1.2811812255,1.1546703817,2.7141132238 H,0,-0.7239975406,0.0082974459,1.8230255308 H,0,-0.6324115878,-1.1435797884,-0.3664381947 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3949 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3824 calculate D2E/DX2 analytically ! ! R3 R(1,34) 1.0825 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3948 calculate D2E/DX2 analytically ! ! R5 R(2,33) 1.0832 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3824 calculate D2E/DX2 analytically ! ! R7 R(3,32) 1.0825 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4149 calculate D2E/DX2 analytically ! ! R9 R(4,31) 1.0817 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4149 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4455 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0817 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.4455 calculate D2E/DX2 analytically ! ! R14 R(8,20) 1.4455 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4149 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.4149 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3823 calculate D2E/DX2 analytically ! ! R18 R(10,19) 1.0817 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3949 calculate D2E/DX2 analytically ! ! R20 R(11,18) 1.0825 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3949 calculate D2E/DX2 analytically ! ! R22 R(12,17) 1.0832 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3824 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0825 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0817 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4149 calculate D2E/DX2 analytically ! ! R27 R(20,25) 1.4149 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.3824 calculate D2E/DX2 analytically ! ! R29 R(21,30) 1.0817 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.3949 calculate D2E/DX2 analytically ! ! R31 R(22,29) 1.0825 calculate D2E/DX2 analytically ! ! R32 R(23,24) 1.3948 calculate D2E/DX2 analytically ! ! R33 R(23,28) 1.0832 calculate D2E/DX2 analytically ! ! R34 R(24,25) 1.3824 calculate D2E/DX2 analytically ! ! R35 R(24,27) 1.0825 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0162 calculate D2E/DX2 analytically ! ! A2 A(2,1,34) 120.0771 calculate D2E/DX2 analytically ! ! A3 A(6,1,34) 119.9059 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4127 calculate D2E/DX2 analytically ! ! A5 A(1,2,33) 119.7934 calculate D2E/DX2 analytically ! ! A6 A(3,2,33) 119.7939 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0161 calculate D2E/DX2 analytically ! ! A8 A(2,3,32) 120.0767 calculate D2E/DX2 analytically ! ! A9 A(4,3,32) 119.9064 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5009 calculate D2E/DX2 analytically ! ! A11 A(3,4,31) 119.8444 calculate D2E/DX2 analytically ! ! A12 A(5,4,31) 119.5638 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.5189 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.7386 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.7425 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5004 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.846 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.5632 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 119.9979 calculate D2E/DX2 analytically ! ! A20 A(5,8,20) 119.9968 calculate D2E/DX2 analytically ! ! A21 A(9,8,20) 120.0053 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.7452 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 120.741 calculate D2E/DX2 analytically ! ! A24 A(10,9,14) 118.5137 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.5034 calculate D2E/DX2 analytically ! ! A26 A(9,10,19) 119.5635 calculate D2E/DX2 analytically ! ! A27 A(11,10,19) 119.843 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 120.0169 calculate D2E/DX2 analytically ! ! A29 A(10,11,18) 119.9063 calculate D2E/DX2 analytically ! ! A30 A(12,11,18) 120.076 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 120.4117 calculate D2E/DX2 analytically ! ! A32 A(11,12,17) 119.7938 calculate D2E/DX2 analytically ! ! A33 A(13,12,17) 119.7945 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.0169 calculate D2E/DX2 analytically ! ! A35 A(12,13,16) 120.0754 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 119.9069 calculate D2E/DX2 analytically ! ! A37 A(9,14,13) 120.5027 calculate D2E/DX2 analytically ! ! A38 A(9,14,15) 119.5625 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 119.8439 calculate D2E/DX2 analytically ! ! A40 A(8,20,21) 120.7455 calculate D2E/DX2 analytically ! ! A41 A(8,20,25) 120.7415 calculate D2E/DX2 analytically ! ! A42 A(21,20,25) 118.5129 calculate D2E/DX2 analytically ! ! A43 A(20,21,22) 120.5045 calculate D2E/DX2 analytically ! ! A44 A(20,21,30) 119.5623 calculate D2E/DX2 analytically ! ! A45 A(22,21,30) 119.8422 calculate D2E/DX2 analytically ! ! A46 A(21,22,23) 120.0161 calculate D2E/DX2 analytically ! ! A47 A(21,22,29) 119.9068 calculate D2E/DX2 analytically ! ! A48 A(23,22,29) 120.0763 calculate D2E/DX2 analytically ! ! A49 A(22,23,24) 120.4112 calculate D2E/DX2 analytically ! ! A50 A(22,23,28) 119.7943 calculate D2E/DX2 analytically ! ! A51 A(24,23,28) 119.7945 calculate D2E/DX2 analytically ! ! A52 A(23,24,25) 120.018 calculate D2E/DX2 analytically ! ! A53 A(23,24,27) 120.0752 calculate D2E/DX2 analytically ! ! A54 A(25,24,27) 119.906 calculate D2E/DX2 analytically ! ! A55 A(20,25,24) 120.5026 calculate D2E/DX2 analytically ! ! A56 A(20,25,26) 119.5606 calculate D2E/DX2 analytically ! ! A57 A(24,25,26) 119.8466 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8787 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,33) 179.118 calculate D2E/DX2 analytically ! ! D3 D(34,1,2,3) 178.7925 calculate D2E/DX2 analytically ! ! D4 D(34,1,2,33) -1.2107 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.7574 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 178.2836 calculate D2E/DX2 analytically ! ! D7 D(34,1,6,5) -177.9144 calculate D2E/DX2 analytically ! ! D8 D(34,1,6,7) -1.3882 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.884 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,32) 178.7842 calculate D2E/DX2 analytically ! ! D11 D(33,2,3,4) 179.1193 calculate D2E/DX2 analytically ! ! D12 D(33,2,3,32) -1.2126 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.7546 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,31) 178.2727 calculate D2E/DX2 analytically ! ! D15 D(32,3,4,5) -177.9141 calculate D2E/DX2 analytically ! ! D16 D(32,3,4,31) -1.396 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.8763 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 179.112 calculate D2E/DX2 analytically ! ! D19 D(31,4,5,6) -177.4042 calculate D2E/DX2 analytically ! ! D20 D(31,4,5,8) 2.5842 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.887 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -177.423 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 179.1247 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 2.5886 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) -145.7664 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,20) 34.2306 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 34.2217 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,20) -145.7813 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) -145.7975 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,14) 34.1945 calculate D2E/DX2 analytically ! ! D31 D(20,8,9,10) 34.2055 calculate D2E/DX2 analytically ! ! D32 D(20,8,9,14) -145.8025 calculate D2E/DX2 analytically ! ! D33 D(5,8,20,21) 34.2132 calculate D2E/DX2 analytically ! ! D34 D(5,8,20,25) -145.7861 calculate D2E/DX2 analytically ! ! D35 D(9,8,20,21) -145.7898 calculate D2E/DX2 analytically ! ! D36 D(9,8,20,25) 34.2109 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 179.1336 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,19) 2.5918 calculate D2E/DX2 analytically ! ! D39 D(14,9,10,11) -0.8586 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,19) -177.4004 calculate D2E/DX2 analytically ! ! D41 D(8,9,14,13) 179.1085 calculate D2E/DX2 analytically ! ! D42 D(8,9,14,15) 2.5788 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,13) -0.8993 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,15) -177.429 calculate D2E/DX2 analytically ! ! D45 D(9,10,11,12) 1.7431 calculate D2E/DX2 analytically ! ! D46 D(9,10,11,18) -177.9256 calculate D2E/DX2 analytically ! ! D47 D(19,10,11,12) 178.2752 calculate D2E/DX2 analytically ! ! D48 D(19,10,11,18) -1.3935 calculate D2E/DX2 analytically ! ! D49 D(10,11,12,13) -0.8843 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,17) 179.1224 calculate D2E/DX2 analytically ! ! D51 D(18,11,12,13) 178.7838 calculate D2E/DX2 analytically ! ! D52 D(18,11,12,17) -1.2095 calculate D2E/DX2 analytically ! ! D53 D(11,12,13,14) -0.873 calculate D2E/DX2 analytically ! ! D54 D(11,12,13,16) 178.794 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,14) 179.1203 calculate D2E/DX2 analytically ! ! D56 D(17,12,13,16) -1.2127 calculate D2E/DX2 analytically ! ! D57 D(12,13,14,9) 1.7583 calculate D2E/DX2 analytically ! ! D58 D(12,13,14,15) 178.2782 calculate D2E/DX2 analytically ! ! D59 D(16,13,14,9) -177.9093 calculate D2E/DX2 analytically ! ! D60 D(16,13,14,15) -1.3894 calculate D2E/DX2 analytically ! ! D61 D(8,20,21,22) 179.1104 calculate D2E/DX2 analytically ! ! D62 D(8,20,21,30) 2.5828 calculate D2E/DX2 analytically ! ! D63 D(25,20,21,22) -0.8903 calculate D2E/DX2 analytically ! ! D64 D(25,20,21,30) -177.4178 calculate D2E/DX2 analytically ! ! D65 D(8,20,25,24) 179.1301 calculate D2E/DX2 analytically ! ! D66 D(8,20,25,26) 2.5883 calculate D2E/DX2 analytically ! ! D67 D(21,20,25,24) -0.8692 calculate D2E/DX2 analytically ! ! D68 D(21,20,25,26) -177.411 calculate D2E/DX2 analytically ! ! D69 D(20,21,22,23) 1.7577 calculate D2E/DX2 analytically ! ! D70 D(20,21,22,29) -177.9146 calculate D2E/DX2 analytically ! ! D71 D(30,21,22,23) 178.2755 calculate D2E/DX2 analytically ! ! D72 D(30,21,22,29) -1.3967 calculate D2E/DX2 analytically ! ! D73 D(21,22,23,24) -0.8796 calculate D2E/DX2 analytically ! ! D74 D(21,22,23,28) 179.1161 calculate D2E/DX2 analytically ! ! D75 D(29,22,23,24) 178.7921 calculate D2E/DX2 analytically ! ! D76 D(29,22,23,28) -1.2122 calculate D2E/DX2 analytically ! ! D77 D(22,23,24,25) -0.8793 calculate D2E/DX2 analytically ! ! D78 D(22,23,24,27) 178.7895 calculate D2E/DX2 analytically ! ! D79 D(28,23,24,25) 179.125 calculate D2E/DX2 analytically ! ! D80 D(28,23,24,27) -1.2062 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,20) 1.7467 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,26) 178.2787 calculate D2E/DX2 analytically ! ! D83 D(27,24,25,20) -177.9226 calculate D2E/DX2 analytically ! ! D84 D(27,24,25,26) -1.3907 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 0.243602 -0.634229 0.014326 2 6 0 0.196976 0.005826 1.252778 3 6 0 1.328842 0.642771 1.761483 4 6 0 2.511550 0.626851 1.046017 5 6 0 2.576306 -0.000570 -0.220461 6 6 0 1.411276 -0.624602 -0.725544 7 1 0 1.452719 -1.145352 -1.672693 8 6 0 3.805305 -0.003715 -0.981473 9 6 0 3.761893 0.065901 -2.424654 10 6 0 4.723204 -0.612196 -3.210771 11 6 0 4.666445 -0.556812 -4.590844 12 6 0 3.677982 0.201037 -5.218711 13 6 0 2.730959 0.891795 -4.462660 14 6 0 2.756989 0.813567 -3.082769 15 1 0 2.038687 1.372511 -2.498297 16 1 0 1.978129 1.494007 -4.955010 17 1 0 3.645538 0.253373 -6.300187 18 1 0 5.386699 -1.106576 -5.183137 19 1 0 5.473468 -1.222973 -2.726990 20 6 0 5.077616 -0.076412 -0.299203 21 6 0 5.216314 -0.822091 0.895223 22 6 0 6.439689 -0.903246 1.533708 23 6 0 7.540961 -0.217355 1.021486 24 6 0 7.422096 0.538381 -0.144847 25 6 0 6.212169 0.596558 -0.810891 26 1 0 6.115579 1.205688 -1.699495 27 1 0 8.275243 1.084329 -0.526811 28 1 0 8.494421 -0.271883 1.532684 29 1 0 6.542788 -1.503911 2.428355 30 1 0 4.371051 -1.377360 1.278884 31 1 0 3.379814 1.145355 1.429747 32 1 0 1.281181 1.154670 2.714113 33 1 0 -0.723998 0.008297 1.823026 34 1 0 -0.632412 -1.143580 -0.366438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394850 0.000000 3 C 2.420957 1.394847 0.000000 4 C 2.792544 2.405343 1.382369 0.000000 5 C 2.428612 2.798515 2.428612 1.414856 0.000000 6 C 1.382376 2.405353 2.792549 2.432112 1.414857 7 H 2.137579 3.385333 3.873796 3.413680 2.163782 8 C 3.751652 4.244055 3.751615 2.486389 1.445540 9 C 4.337878 5.122085 4.876091 3.731432 2.503698 10 C 5.519835 6.386858 6.149792 4.954482 3.731650 11 C 6.385541 7.378390 7.275346 6.149702 4.876303 12 C 6.314849 7.350897 7.378123 6.386604 5.122191 13 C 5.344072 6.314448 6.384975 5.519408 4.337798 14 C 4.243256 5.099321 5.053271 4.140287 2.981320 15 H 3.682745 4.396623 4.379740 3.652639 2.713470 16 H 5.677348 6.627505 6.801283 6.086775 5.000753 17 H 7.227316 8.306693 8.396978 7.442590 6.178254 18 H 7.327222 8.342162 8.231292 7.076271 5.809450 19 H 5.934049 6.722341 6.387904 5.141049 4.021256 20 C 4.876182 5.122114 4.337852 2.981424 2.503698 21 C 5.053626 5.099710 4.243662 3.072119 2.981491 22 C 6.385326 6.314808 5.344419 4.243738 4.337933 23 C 7.378320 7.351015 6.314890 5.099830 5.122229 24 C 7.275378 7.378301 6.385353 5.053656 4.876255 25 C 6.149765 6.386724 5.519613 4.140484 3.731577 26 H 6.387691 6.722012 5.933641 4.567485 4.021076 27 H 8.231254 8.341972 7.326920 5.991930 5.809367 28 H 8.397186 8.306808 7.227342 6.069540 6.178286 29 H 6.801737 6.628017 5.677869 4.764649 5.000924 30 H 4.380318 4.397361 3.683595 2.743872 2.713797 31 H 3.873778 3.385306 2.137551 1.081654 2.163782 32 H 3.400821 2.151940 1.082505 2.138912 3.409348 33 H 2.149531 1.083227 2.149533 3.384541 3.881742 34 H 1.082506 2.151948 3.400825 3.874784 3.409347 6 7 8 9 10 6 C 0.000000 7 H 1.081660 0.000000 8 C 2.486438 2.704770 0.000000 9 C 2.981472 2.713829 1.445512 0.000000 10 C 4.140698 3.653219 2.486475 1.414890 0.000000 11 C 5.053837 4.380642 3.751672 2.428655 1.382350 12 C 5.099823 4.397591 4.244093 2.798581 2.405340 13 C 4.243473 3.683448 3.751643 2.428661 2.792536 14 C 3.071772 2.743501 2.486435 1.414904 2.432116 15 H 2.743129 2.713783 2.704753 2.163814 3.413695 16 H 4.764264 4.244512 4.622850 3.409399 3.874777 17 H 6.069549 5.308352 5.327321 3.881809 3.384534 18 H 5.992197 5.272658 4.622888 3.409388 2.138894 19 H 4.567849 4.157402 2.704845 2.163814 1.081660 20 C 3.731532 4.021067 1.445528 2.503781 2.981593 21 C 4.140556 4.567640 2.486498 3.731682 4.140821 22 C 5.519674 5.933759 3.751703 4.876317 5.053821 23 C 6.386784 6.722088 4.244127 5.122252 5.099769 24 C 6.149772 6.387701 3.751665 4.337953 4.243552 25 C 4.954502 5.140945 2.486447 2.981556 3.072055 26 H 5.140916 5.222104 2.704733 2.713818 2.743605 27 H 7.076298 7.268518 4.622868 5.000933 4.764328 28 H 7.442779 7.786074 5.327355 6.178304 6.069452 29 H 6.087091 6.546446 4.622914 5.809422 5.992143 30 H 3.653032 4.157198 2.704844 4.021227 4.567984 31 H 3.413674 4.311167 2.704697 4.020897 5.140825 32 H 3.874787 4.956167 4.622814 5.809155 7.076269 33 H 3.384547 4.276570 5.327282 6.178132 7.442857 34 H 2.138914 2.460503 4.622865 5.000901 6.087299 11 12 13 14 15 11 C 0.000000 12 C 1.394852 0.000000 13 C 2.420951 1.394852 0.000000 14 C 2.792536 2.405343 1.382353 0.000000 15 H 3.873778 3.385306 2.137534 1.081657 0.000000 16 H 3.400812 2.151932 1.082506 2.138904 2.460461 17 H 2.149537 1.083228 2.149545 3.384541 4.276542 18 H 1.082505 2.151937 3.400813 3.874774 4.956150 19 H 2.137524 3.385299 3.873778 3.413698 4.311213 20 C 4.337975 5.122256 4.876331 3.731703 4.021253 21 C 5.519932 6.386974 6.149903 4.954601 5.140969 22 C 6.385495 7.378457 7.275527 6.149926 6.387875 23 C 6.314769 7.351035 7.378495 6.387026 6.722467 24 C 5.344150 6.314767 6.385544 5.519994 5.934272 25 C 4.243532 5.099746 5.053850 4.140868 4.568084 26 H 3.683245 4.397282 4.380555 3.653401 4.157759 27 H 5.677423 6.627891 6.801990 6.087476 6.547093 28 H 7.227183 8.306809 8.397368 7.443033 7.786484 29 H 7.327128 8.342157 8.231375 7.076402 7.268605 30 H 5.934160 6.722382 6.387824 5.140950 5.221954 31 H 6.387512 6.721803 5.933445 4.567361 4.156891 32 H 8.231135 8.341689 7.326461 5.991510 5.271668 33 H 8.397258 8.306662 7.226835 6.068982 5.307290 34 H 6.802043 6.628125 5.677504 4.764127 4.243855 16 17 18 19 20 16 H 0.000000 17 H 2.475667 0.000000 18 H 4.293417 2.475663 0.000000 19 H 4.956153 4.276525 2.460434 0.000000 20 C 5.809438 6.178302 5.000958 2.713936 0.000000 21 C 7.076396 7.442976 6.087398 3.653390 1.414895 22 C 8.231392 8.397319 6.801922 4.380566 2.428675 23 C 8.342204 8.306792 6.627888 4.397370 2.798599 24 C 7.327186 7.227159 5.677419 3.683337 2.428658 25 C 5.992181 6.069410 4.764304 2.743684 1.414893 26 H 5.272571 5.307954 4.244242 2.714120 2.163785 27 H 7.709113 7.446914 5.901282 4.244334 3.409391 28 H 9.363258 9.227212 7.446939 5.308064 3.881827 29 H 9.183556 9.363202 7.709035 5.272566 3.409407 30 H 7.268580 7.786397 6.546951 4.157665 2.163806 31 H 6.546098 7.785764 7.268357 5.222147 2.713764 32 H 7.708199 9.362699 9.183413 7.268704 5.000855 33 H 7.446515 9.227106 9.363219 7.786350 6.178167 34 H 5.901422 7.447262 7.709193 6.546776 5.809284 21 22 23 24 25 21 C 0.000000 22 C 1.382352 0.000000 23 C 2.405335 1.394855 0.000000 24 C 2.792508 2.420942 1.394847 0.000000 25 C 2.432101 2.792548 2.405358 1.382361 0.000000 26 H 3.413668 3.873791 3.385336 2.137572 1.081659 27 H 3.874747 3.400802 2.151923 1.082505 2.138901 28 H 3.384535 2.149545 1.083228 2.149540 3.384555 29 H 2.138903 1.082506 2.151943 3.400810 3.874790 30 H 1.081660 2.137518 3.385291 3.873751 3.413682 31 H 2.743955 3.683804 4.397591 4.380389 3.652927 32 H 4.764579 5.677903 6.628144 6.801786 6.087018 33 H 6.069404 7.227242 8.306800 8.397163 7.442713 34 H 5.991889 7.326863 8.341957 8.231232 7.076291 26 27 28 29 30 26 H 0.000000 27 H 2.460501 0.000000 28 H 4.276574 2.475655 0.000000 29 H 4.956166 4.293413 2.475680 0.000000 30 H 4.311178 4.956123 4.276526 2.460435 0.000000 31 H 4.156947 5.272293 5.308330 4.245025 2.714664 32 H 6.546292 7.708790 7.447258 5.902052 4.244804 33 H 7.785994 9.363007 9.227244 7.447105 5.308075 34 H 7.268527 9.183442 9.362991 7.708709 5.272227 31 32 33 34 31 H 0.000000 32 H 2.460476 0.000000 33 H 4.276545 2.475672 0.000000 34 H 4.956153 4.293435 2.475674 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.788223 -2.411710 -0.695878 2 6 0 -2.345951 -3.536699 0.000111 3 6 0 -1.137487 -3.506555 0.696032 4 6 0 -0.360897 -2.363005 0.683983 5 6 0 -0.798995 -1.204616 -0.000139 6 6 0 -2.036687 -1.251530 -0.684052 7 1 0 -2.368160 -0.389662 -1.247345 8 6 0 0.000033 0.000017 -0.000112 9 6 0 -0.643730 1.294263 -0.000107 10 6 0 -0.065375 2.389802 -0.683637 11 6 0 -0.694284 3.620748 -0.695287 12 6 0 -1.889976 3.800042 0.000262 13 6 0 -2.468495 2.738148 0.695467 14 6 0 -1.866449 1.493845 0.683324 15 1 0 -2.302359 0.679447 1.246104 16 1 0 -3.386264 2.888295 1.249521 17 1 0 -2.372321 4.769952 0.000436 18 1 0 -0.260304 4.443335 -1.249209 19 1 0 0.846913 2.246110 -1.246727 20 6 0 1.442773 -0.089726 -0.000024 21 6 0 2.102320 -1.138299 -0.683706 22 6 0 3.482811 -1.208995 -0.695686 23 6 0 4.235987 -0.263243 -0.000058 24 6 0 3.605656 0.768410 0.695621 25 6 0 2.227015 0.869071 0.683786 26 1 0 1.739685 1.653533 1.246916 27 1 0 4.194611 1.488025 1.249790 28 1 0 5.317131 -0.330417 -0.000046 29 1 0 3.978156 -1.995972 -1.249871 30 1 0 1.521683 -1.856434 -1.246849 31 1 0 0.561964 -2.333093 1.247372 32 1 0 -0.808946 -4.376261 1.250550 33 1 0 -2.944736 -4.439382 0.000204 34 1 0 -3.717331 -2.447283 -1.250236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3997069 0.3996830 0.2146787 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1266.5125758297 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.12D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 5.76D-07 NBFU= 599 Initial guess from the checkpoint file: "/scratch/webmo-1704971/372639/Gau-396200.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -733.015033611 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 599 NBasis= 603 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 599 NOA= 64 NOB= 64 NVA= 535 NVB= 535 **** Warning!!: The largest alpha MO coefficient is 0.16723960D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 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=1111111111111111111111111111111111 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.42D-14 1.00D-09 XBig12= 5.80D+02 1.13D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.42D-14 1.00D-09 XBig12= 8.69D+01 1.13D+00. 102 vectors produced by pass 2 Test12= 3.42D-14 1.00D-09 XBig12= 1.13D+00 2.17D-01. 102 vectors produced by pass 3 Test12= 3.42D-14 1.00D-09 XBig12= 4.23D-03 6.66D-03. 102 vectors produced by pass 4 Test12= 3.42D-14 1.00D-09 XBig12= 8.06D-06 2.57D-04. 96 vectors produced by pass 5 Test12= 3.42D-14 1.00D-09 XBig12= 9.95D-09 1.38D-05. 42 vectors produced by pass 6 Test12= 3.42D-14 1.00D-09 XBig12= 1.18D-11 4.80D-07. 3 vectors produced by pass 7 Test12= 3.42D-14 1.00D-09 XBig12= 1.57D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 651 with 105 vectors. Isotropic polarizability for W= 0.000000 248.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.38659 -10.33815 -10.33814 -10.33811 -10.32503 Alpha occ. eigenvalues -- -10.32502 -10.32502 -10.32501 -10.32500 -10.32499 Alpha occ. eigenvalues -- -10.32129 -10.32128 -10.32127 -10.31187 -10.31187 Alpha occ. eigenvalues -- -10.31186 -10.31185 -10.31184 -10.31184 -1.03567 Alpha occ. eigenvalues -- -1.00251 -1.00251 -0.95661 -0.90186 -0.90186 Alpha occ. eigenvalues -- -0.89187 -0.88857 -0.88857 -0.82468 -0.76547 Alpha occ. eigenvalues -- -0.76546 -0.74384 -0.74338 -0.74337 -0.70512 Alpha occ. eigenvalues -- -0.66839 -0.66838 -0.64309 -0.61591 -0.61591 Alpha occ. eigenvalues -- -0.60310 -0.59402 -0.59402 -0.58006 -0.56819 Alpha occ. eigenvalues -- -0.56690 -0.56689 -0.56263 -0.56262 -0.51966 Alpha occ. eigenvalues -- -0.51282 -0.51282 -0.50872 -0.49672 -0.49671 Alpha occ. eigenvalues -- -0.48944 -0.48136 -0.48135 -0.44212 -0.40691 Alpha occ. eigenvalues -- -0.40135 -0.40135 -0.39406 -0.39405 Alpha virt. eigenvalues -- -0.26659 -0.16575 -0.16574 -0.16562 -0.14229 Alpha virt. eigenvalues -- -0.14229 -0.10928 -0.09999 -0.09045 -0.09044 Alpha virt. eigenvalues -- -0.07938 -0.07634 -0.07634 -0.06852 -0.06714 Alpha virt. eigenvalues -- -0.06714 -0.05041 -0.05040 -0.04881 -0.04843 Alpha virt. eigenvalues -- -0.03339 -0.03339 -0.02141 -0.01832 -0.01649 Alpha virt. eigenvalues -- -0.01648 -0.01146 -0.01146 -0.00634 -0.00633 Alpha virt. eigenvalues -- -0.00492 0.00230 0.01491 0.01492 0.02126 Alpha virt. eigenvalues -- 0.02612 0.02612 0.02613 0.03305 0.03307 Alpha virt. eigenvalues -- 0.03584 0.04083 0.04120 0.04121 0.04978 Alpha virt. eigenvalues -- 0.04978 0.06305 0.06306 0.06754 0.07480 Alpha virt. eigenvalues -- 0.07497 0.07497 0.08109 0.08134 0.08135 Alpha virt. eigenvalues -- 0.08863 0.09105 0.09603 0.09603 0.09934 Alpha virt. eigenvalues -- 0.10067 0.10067 0.10471 0.10473 0.10543 Alpha virt. eigenvalues -- 0.11278 0.11788 0.11986 0.11987 0.12147 Alpha virt. eigenvalues -- 0.12148 0.12271 0.13546 0.13576 0.13577 Alpha virt. eigenvalues -- 0.14040 0.14041 0.14127 0.14727 0.14729 Alpha virt. eigenvalues -- 0.14931 0.15819 0.15821 0.16351 0.16353 Alpha virt. eigenvalues -- 0.17623 0.17624 0.17886 0.17936 0.17938 Alpha virt. eigenvalues -- 0.18081 0.18241 0.19746 0.19749 0.19906 Alpha virt. eigenvalues -- 0.19908 0.20060 0.20202 0.21177 0.21179 Alpha virt. eigenvalues -- 0.21327 0.22550 0.22551 0.22966 0.22967 Alpha virt. eigenvalues -- 0.23552 0.24173 0.24406 0.24407 0.26016 Alpha virt. eigenvalues -- 0.30341 0.30343 0.32448 0.32450 0.35042 Alpha virt. eigenvalues -- 0.35052 0.35053 0.35751 0.37594 0.37963 Alpha virt. eigenvalues -- 0.38735 0.38736 0.39357 0.39980 0.40182 Alpha virt. eigenvalues -- 0.40182 0.40317 0.40318 0.40719 0.41139 Alpha virt. eigenvalues -- 0.41141 0.42931 0.42935 0.44427 0.44428 Alpha virt. eigenvalues -- 0.45887 0.45983 0.45985 0.46029 0.47371 Alpha virt. eigenvalues -- 0.47373 0.47838 0.49764 0.49767 0.49972 Alpha virt. eigenvalues -- 0.50720 0.51007 0.51007 0.51929 0.52003 Alpha virt. eigenvalues -- 0.52444 0.52445 0.52977 0.52978 0.53036 Alpha virt. eigenvalues -- 0.54123 0.54125 0.54201 0.54598 0.54598 Alpha virt. eigenvalues -- 0.57235 0.57263 0.57265 0.57462 0.57463 Alpha virt. eigenvalues -- 0.58396 0.59352 0.59353 0.59673 0.59866 Alpha virt. eigenvalues -- 0.60701 0.60705 0.61706 0.61928 0.61931 Alpha virt. eigenvalues -- 0.62583 0.63466 0.63466 0.64785 0.64786 Alpha virt. eigenvalues -- 0.65191 0.65657 0.66360 0.66362 0.67354 Alpha virt. eigenvalues -- 0.67503 0.67505 0.68094 0.68095 0.68411 Alpha virt. eigenvalues -- 0.68956 0.69099 0.69101 0.69633 0.70661 Alpha virt. eigenvalues -- 0.70662 0.70974 0.72133 0.72650 0.72651 Alpha virt. eigenvalues -- 0.73177 0.73178 0.73926 0.74254 0.77093 Alpha virt. eigenvalues -- 0.77093 0.77896 0.77897 0.79606 0.79609 Alpha virt. eigenvalues -- 0.81383 0.81938 0.81941 0.85276 0.85575 Alpha virt. eigenvalues -- 0.88068 0.88069 0.88595 0.89714 0.91962 Alpha virt. eigenvalues -- 0.91965 0.93904 0.93907 0.94216 0.94900 Alpha virt. eigenvalues -- 0.94903 0.98875 0.98878 0.99571 1.01188 Alpha virt. eigenvalues -- 1.04019 1.04026 1.05204 1.05207 1.06067 Alpha virt. eigenvalues -- 1.07092 1.08696 1.08696 1.10291 1.12177 Alpha virt. eigenvalues -- 1.12183 1.12797 1.12799 1.14057 1.15393 Alpha virt. eigenvalues -- 1.15395 1.18125 1.19043 1.19452 1.19453 Alpha virt. eigenvalues -- 1.20025 1.20391 1.20393 1.20882 1.22266 Alpha virt. eigenvalues -- 1.22266 1.22958 1.22959 1.23850 1.23879 Alpha virt. eigenvalues -- 1.23880 1.24975 1.25580 1.26235 1.26727 Alpha virt. eigenvalues -- 1.27957 1.27959 1.31000 1.31000 1.35629 Alpha virt. eigenvalues -- 1.36893 1.36897 1.37515 1.37516 1.39709 Alpha virt. eigenvalues -- 1.39710 1.39897 1.40693 1.42824 1.42825 Alpha virt. eigenvalues -- 1.44465 1.44665 1.44667 1.46230 1.46405 Alpha virt. eigenvalues -- 1.46406 1.51764 1.52200 1.52704 1.52707 Alpha virt. eigenvalues -- 1.53777 1.53779 1.56008 1.56013 1.56030 Alpha virt. eigenvalues -- 1.61516 1.63716 1.63717 1.66443 1.66447 Alpha virt. eigenvalues -- 1.67587 1.68302 1.68308 1.68842 1.72582 Alpha virt. eigenvalues -- 1.75673 1.75681 1.78097 1.86107 1.86112 Alpha virt. eigenvalues -- 1.86502 1.86505 1.86897 1.91490 1.91491 Alpha virt. eigenvalues -- 1.92479 2.01616 2.05633 2.05636 2.07127 Alpha virt. eigenvalues -- 2.11549 2.12823 2.12824 2.14653 2.14655 Alpha virt. eigenvalues -- 2.21471 2.21472 2.21793 2.22034 2.22035 Alpha virt. eigenvalues -- 2.23187 2.37981 2.37985 2.39446 2.48325 Alpha virt. eigenvalues -- 2.48530 2.48532 2.53261 2.54111 2.54112 Alpha virt. eigenvalues -- 2.54641 2.54668 2.54669 2.57436 2.58201 Alpha virt. eigenvalues -- 2.58204 2.61830 2.63323 2.63325 2.64260 Alpha virt. eigenvalues -- 2.64260 2.64652 2.64729 2.65720 2.65720 Alpha virt. eigenvalues -- 2.66166 2.66170 2.68930 2.71313 2.71816 Alpha virt. eigenvalues -- 2.71840 2.71841 2.72453 2.72453 2.73135 Alpha virt. eigenvalues -- 2.75449 2.75912 2.75918 2.80330 2.80332 Alpha virt. eigenvalues -- 2.83362 2.83763 2.83767 2.84378 2.85889 Alpha virt. eigenvalues -- 2.86125 2.86129 2.94671 2.94674 2.94804 Alpha virt. eigenvalues -- 2.95853 2.95854 2.97397 2.98105 2.98107 Alpha virt. eigenvalues -- 2.99338 3.00395 3.01671 3.01672 3.04091 Alpha virt. eigenvalues -- 3.04095 3.05135 3.05135 3.05382 3.09151 Alpha virt. eigenvalues -- 3.10943 3.10946 3.13857 3.13985 3.13988 Alpha virt. eigenvalues -- 3.14433 3.14458 3.14461 3.16609 3.18588 Alpha virt. eigenvalues -- 3.18590 3.21083 3.21088 3.22440 3.22795 Alpha virt. eigenvalues -- 3.22797 3.23622 3.24261 3.25791 3.25792 Alpha virt. eigenvalues -- 3.26297 3.27812 3.27815 3.28160 3.31508 Alpha virt. eigenvalues -- 3.31511 3.33871 3.35572 3.35576 3.35903 Alpha virt. eigenvalues -- 3.36887 3.36889 3.37582 3.39932 3.39933 Alpha virt. eigenvalues -- 3.40593 3.40595 3.41885 3.42992 3.42993 Alpha virt. eigenvalues -- 3.43977 3.44990 3.45447 3.45447 3.45879 Alpha virt. eigenvalues -- 3.45881 3.47312 3.48260 3.48645 3.48645 Alpha virt. eigenvalues -- 3.51378 3.51380 3.51892 3.53445 3.53450 Alpha virt. eigenvalues -- 3.53737 3.56350 3.59576 3.59580 3.61047 Alpha virt. eigenvalues -- 3.61049 3.61171 3.61493 3.63181 3.63386 Alpha virt. eigenvalues -- 3.63388 3.64009 3.64312 3.64315 3.68469 Alpha virt. eigenvalues -- 3.68472 3.69420 3.69421 3.71198 3.73385 Alpha virt. eigenvalues -- 3.74865 3.75354 3.75355 3.76933 3.76939 Alpha virt. eigenvalues -- 3.78166 3.79955 3.79956 3.81135 3.81137 Alpha virt. eigenvalues -- 3.81382 3.82725 3.83278 3.83281 3.83766 Alpha virt. eigenvalues -- 3.86034 3.86036 3.88245 3.94064 3.94066 Alpha virt. eigenvalues -- 4.01418 4.01422 4.02821 4.04186 4.04189 Alpha virt. eigenvalues -- 4.14211 4.14216 4.15239 4.31566 4.41166 Alpha virt. eigenvalues -- 4.41167 4.43122 4.46635 4.46635 4.50105 Alpha virt. eigenvalues -- 4.58939 4.58941 4.66921 4.67428 4.67432 Alpha virt. eigenvalues -- 4.68366 4.97520 4.97526 5.14610 5.15570 Alpha virt. eigenvalues -- 5.15572 23.47386 23.63076 23.63078 23.76628 Alpha virt. eigenvalues -- 23.85367 23.85370 23.88124 23.88965 23.88965 Alpha virt. eigenvalues -- 23.91470 23.94833 23.95935 23.95935 23.98196 Alpha virt. eigenvalues -- 24.02630 24.02636 24.03674 24.03684 24.10089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.714644 -0.404876 1.078781 -2.002540 -0.543871 -3.088018 2 C -0.404876 5.743652 -0.405361 1.027934 -0.639024 1.028606 3 C 1.078781 -0.405361 9.721530 -3.090685 -0.545951 -2.005129 4 C -2.002540 1.027934 -3.090685 11.786991 0.025302 -0.072333 5 C -0.543871 -0.639024 -0.545951 0.025302 8.183385 0.026566 6 C -3.088018 1.028606 -2.005129 -0.072333 0.026566 11.787688 7 H -0.106212 0.017410 -0.000032 0.034979 -0.008514 0.448465 8 C 0.591386 -0.403819 0.592236 -0.837843 0.336567 -0.838939 9 C 0.016958 -0.058798 0.299345 0.208682 -0.835437 -0.565662 10 C 0.156388 0.027063 -0.278196 0.202838 0.207431 -0.261502 11 C 0.067009 0.019758 -0.108793 -0.278576 0.299326 0.425163 12 C -0.001935 -0.007676 0.019783 0.027205 -0.058542 -0.095885 13 C -0.072106 -0.001800 0.066873 0.155972 0.015498 0.026754 14 C 0.026005 -0.095757 0.425138 -0.261474 -0.563673 -0.341556 15 H 0.006379 -0.000543 -0.002071 -0.013940 -0.000977 -0.008063 16 H 0.000038 0.000076 -0.000064 -0.000129 -0.000159 -0.000170 17 H -0.000157 0.000003 -0.000008 0.000061 0.000690 -0.000350 18 H -0.000028 0.000003 -0.000001 0.000237 0.001070 -0.000525 19 H -0.001193 0.000008 0.000151 -0.000401 -0.000357 -0.002172 20 C 0.297392 -0.058256 0.015206 -0.563861 -0.834028 0.208585 21 C 0.424789 -0.095823 0.026019 -0.340853 -0.563262 -0.261800 22 C 0.067225 -0.001999 -0.071197 0.025871 0.015475 0.156113 23 C 0.019691 -0.007649 -0.001977 -0.095602 -0.058571 0.027089 24 C -0.108425 0.019679 0.067053 0.423941 0.298364 -0.277962 25 C -0.278292 0.027242 0.155743 -0.260485 0.207760 0.202770 26 H 0.000154 0.000008 -0.001197 -0.002186 -0.000369 -0.000393 27 H -0.000001 0.000003 -0.000028 -0.000525 0.001069 0.000237 28 H -0.000007 0.000003 -0.000157 -0.000349 0.000690 0.000061 29 H -0.000064 0.000076 0.000040 -0.000163 -0.000166 -0.000131 30 H -0.002045 -0.000553 0.006406 -0.008186 -0.000989 -0.013912 31 H -0.000031 0.017405 -0.106119 0.448362 -0.008489 0.034963 32 H 0.015059 -0.052884 0.408754 -0.019718 -0.000534 -0.004990 33 H -0.056635 0.429321 -0.056640 0.011695 0.005259 0.011676 34 H 0.408765 -0.052894 0.015061 -0.005006 -0.000520 -0.019734 7 8 9 10 11 12 1 C -0.106212 0.591386 0.016958 0.156388 0.067009 -0.001935 2 C 0.017410 -0.403819 -0.058798 0.027063 0.019758 -0.007676 3 C -0.000032 0.592236 0.299345 -0.278196 -0.108793 0.019783 4 C 0.034979 -0.837843 0.208682 0.202838 -0.278576 0.027205 5 C -0.008514 0.336567 -0.835437 0.207431 0.299326 -0.058542 6 C 0.448465 -0.838939 -0.565662 -0.261502 0.425163 -0.095885 7 H 0.523957 -0.015815 -0.001033 -0.013969 -0.002055 -0.000547 8 C -0.015815 7.103699 0.335436 -0.838684 0.593239 -0.404290 9 C -0.001033 0.335436 8.186179 0.026060 -0.546073 -0.638896 10 C -0.013969 -0.838684 0.026060 11.793335 -3.098505 1.029479 11 C -0.002055 0.593239 -0.546073 -3.098505 9.729521 -0.407041 12 C -0.000547 -0.404290 -0.638896 1.029479 -0.407041 5.744360 13 C 0.006399 0.593326 -0.545283 -2.006629 1.081866 -0.406867 14 C -0.008061 -0.841376 0.027355 -0.067864 -2.008851 1.030555 15 H -0.001379 -0.015823 -0.008524 0.034931 0.000000 0.017395 16 H 0.000034 0.002886 -0.000485 -0.004969 0.015044 -0.052912 17 H 0.000001 0.000123 0.005264 0.011675 -0.056629 0.429310 18 H -0.000009 0.002893 -0.000512 -0.019709 0.408735 -0.052897 19 H 0.000047 -0.015853 -0.008582 0.448298 -0.105986 0.017404 20 C -0.000420 0.334010 -0.834534 -0.565606 0.016007 -0.058805 21 C -0.002167 -0.840756 0.207573 -0.261031 0.156960 0.027058 22 C -0.001194 0.592693 0.300006 0.423869 0.066824 0.019710 23 C 0.000008 -0.404015 -0.058965 -0.095252 -0.001822 -0.007648 24 C 0.000156 0.592647 0.016893 0.024838 -0.072094 -0.001915 25 C -0.000399 -0.837596 -0.567722 -0.337289 0.026305 -0.095560 26 H 0.000003 -0.015883 -0.000989 -0.008178 0.006424 -0.000552 27 H -0.000000 0.002891 -0.000166 -0.000164 0.000038 0.000076 28 H -0.000000 0.000125 0.000690 -0.000349 -0.000157 0.000004 29 H 0.000000 0.002892 0.001074 -0.000526 -0.000029 0.000003 30 H 0.000047 -0.015807 -0.000362 -0.002183 -0.001198 0.000008 31 H -0.000332 -0.015835 -0.000379 -0.000402 0.000154 0.000008 32 H 0.000067 0.002882 0.001074 0.000237 -0.000001 0.000003 33 H -0.000313 0.000124 0.000690 0.000061 -0.000008 0.000004 34 H -0.005279 0.002895 -0.000167 -0.000131 -0.000064 0.000076 13 14 15 16 17 18 1 C -0.072106 0.026005 0.006379 0.000038 -0.000157 -0.000028 2 C -0.001800 -0.095757 -0.000543 0.000076 0.000003 0.000003 3 C 0.066873 0.425138 -0.002071 -0.000064 -0.000008 -0.000001 4 C 0.155972 -0.261474 -0.013940 -0.000129 0.000061 0.000237 5 C 0.015498 -0.563673 -0.000977 -0.000159 0.000690 0.001070 6 C 0.026754 -0.341556 -0.008063 -0.000170 -0.000350 -0.000525 7 H 0.006399 -0.008061 -0.001379 0.000034 0.000001 -0.000009 8 C 0.593326 -0.841376 -0.015823 0.002886 0.000123 0.002893 9 C -0.545283 0.027355 -0.008524 -0.000485 0.005264 -0.000512 10 C -2.006629 -0.067864 0.034931 -0.004969 0.011675 -0.019709 11 C 1.081866 -2.008851 0.000000 0.015044 -0.056629 0.408735 12 C -0.406867 1.030555 0.017395 -0.052912 0.429310 -0.052897 13 C 9.725472 -3.096523 -0.106273 0.408771 -0.056619 0.015052 14 C -3.096523 11.795762 0.448489 -0.019768 0.011672 -0.004986 15 H -0.106273 0.448489 0.523963 -0.005281 -0.000313 0.000067 16 H 0.408771 -0.019768 -0.005281 0.539905 -0.004779 -0.000292 17 H -0.056619 0.011672 -0.000313 -0.004779 0.535741 -0.004779 18 H 0.015052 -0.004986 0.000067 -0.000292 -0.004779 0.539906 19 H -0.000015 0.034932 -0.000332 0.000067 -0.000313 -0.005281 20 C 0.299338 0.207457 -0.000416 0.001071 0.000690 -0.000168 21 C -0.278377 0.201730 -0.000390 0.000237 0.000061 -0.000132 22 C -0.108680 -0.277972 0.000156 -0.000001 -0.000007 -0.000064 23 C 0.019717 0.026952 0.000008 0.000003 0.000003 0.000076 24 C 0.067079 0.157011 -0.001191 -0.000028 -0.000157 0.000038 25 C 0.424850 -0.262685 -0.002170 -0.000525 -0.000350 -0.000162 26 H -0.002054 -0.013899 0.000047 -0.000009 0.000001 0.000034 27 H -0.000064 -0.000132 0.000000 -0.000000 0.000000 0.000001 28 H -0.000008 0.000061 -0.000000 0.000000 -0.000000 0.000000 29 H -0.000001 0.000237 -0.000000 -0.000000 0.000000 -0.000000 30 H 0.000153 -0.000388 0.000003 -0.000000 -0.000000 0.000000 31 H -0.001194 -0.002169 0.000047 0.000000 -0.000000 -0.000000 32 H -0.000028 -0.000527 -0.000009 -0.000000 0.000000 -0.000000 33 H -0.000157 -0.000350 0.000001 0.000000 -0.000000 0.000000 34 H 0.000039 -0.000165 0.000034 0.000001 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.001193 0.297392 0.424789 0.067225 0.019691 -0.108425 2 C 0.000008 -0.058256 -0.095823 -0.001999 -0.007649 0.019679 3 C 0.000151 0.015206 0.026019 -0.071197 -0.001977 0.067053 4 C -0.000401 -0.563861 -0.340853 0.025871 -0.095602 0.423941 5 C -0.000357 -0.834028 -0.563262 0.015475 -0.058571 0.298364 6 C -0.002172 0.208585 -0.261800 0.156113 0.027089 -0.277962 7 H 0.000047 -0.000420 -0.002167 -0.001194 0.000008 0.000156 8 C -0.015853 0.334010 -0.840756 0.592693 -0.404015 0.592647 9 C -0.008582 -0.834534 0.207573 0.300006 -0.058965 0.016893 10 C 0.448298 -0.565606 -0.261031 0.423869 -0.095252 0.024838 11 C -0.105986 0.016007 0.156960 0.066824 -0.001822 -0.072094 12 C 0.017404 -0.058805 0.027058 0.019710 -0.007648 -0.001915 13 C -0.000015 0.299338 -0.278377 -0.108680 0.019717 0.067079 14 C 0.034932 0.207457 0.201730 -0.277972 0.026952 0.157011 15 H -0.000332 -0.000416 -0.000390 0.000156 0.000008 -0.001191 16 H 0.000067 0.001071 0.000237 -0.000001 0.000003 -0.000028 17 H -0.000313 0.000690 0.000061 -0.000007 0.000003 -0.000157 18 H -0.005281 -0.000168 -0.000132 -0.000064 0.000076 0.000038 19 H 0.523966 -0.000998 -0.013883 -0.002055 -0.000546 0.006406 20 C -0.000998 8.185985 0.027610 -0.547214 -0.638871 -0.545168 21 C -0.013883 0.027610 11.791772 -3.093552 1.028728 -2.004740 22 C -0.002055 -0.547214 -3.093552 9.724427 -0.405362 1.078881 23 C -0.000546 -0.638871 1.028728 -0.405362 5.743830 -0.404993 24 C 0.006406 -0.545168 -2.004740 1.078881 -0.404993 9.718721 25 C -0.008151 0.027401 -0.071634 -2.004801 1.027873 -3.089704 26 H -0.001377 -0.008424 0.035038 -0.000028 0.017412 -0.106148 27 H 0.000034 -0.000521 -0.004995 0.015060 -0.052907 0.408760 28 H 0.000001 0.005275 0.011675 -0.056626 0.429313 -0.056622 29 H -0.000009 -0.000482 -0.019748 0.408746 -0.052906 0.015051 30 H 0.000047 -0.008495 0.448341 -0.106130 0.017404 -0.000023 31 H 0.000003 -0.001015 -0.008123 0.006394 -0.000547 -0.002050 32 H -0.000000 -0.000164 -0.000172 0.000039 0.000075 -0.000064 33 H -0.000000 0.000689 -0.000349 -0.000157 0.000003 -0.000007 34 H 0.000000 0.001075 -0.000527 -0.000029 0.000003 -0.000001 25 26 27 28 29 30 1 C -0.278292 0.000154 -0.000001 -0.000007 -0.000064 -0.002045 2 C 0.027242 0.000008 0.000003 0.000003 0.000076 -0.000553 3 C 0.155743 -0.001197 -0.000028 -0.000157 0.000040 0.006406 4 C -0.260485 -0.002186 -0.000525 -0.000349 -0.000163 -0.008186 5 C 0.207760 -0.000369 0.001069 0.000690 -0.000166 -0.000989 6 C 0.202770 -0.000393 0.000237 0.000061 -0.000131 -0.013912 7 H -0.000399 0.000003 -0.000000 -0.000000 0.000000 0.000047 8 C -0.837596 -0.015883 0.002891 0.000125 0.002892 -0.015807 9 C -0.567722 -0.000989 -0.000166 0.000690 0.001074 -0.000362 10 C -0.337289 -0.008178 -0.000164 -0.000349 -0.000526 -0.002183 11 C 0.026305 0.006424 0.000038 -0.000157 -0.000029 -0.001198 12 C -0.095560 -0.000552 0.000076 0.000004 0.000003 0.000008 13 C 0.424850 -0.002054 -0.000064 -0.000008 -0.000001 0.000153 14 C -0.262685 -0.013899 -0.000132 0.000061 0.000237 -0.000388 15 H -0.002170 0.000047 0.000000 -0.000000 -0.000000 0.000003 16 H -0.000525 -0.000009 -0.000000 0.000000 -0.000000 -0.000000 17 H -0.000350 0.000001 0.000000 -0.000000 0.000000 -0.000000 18 H -0.000162 0.000034 0.000001 0.000000 -0.000000 0.000000 19 H -0.008151 -0.001377 0.000034 0.000001 -0.000009 0.000047 20 C 0.027401 -0.008424 -0.000521 0.005275 -0.000482 -0.008495 21 C -0.071634 0.035038 -0.004995 0.011675 -0.019748 0.448341 22 C -2.004801 -0.000028 0.015060 -0.056626 0.408746 -0.106130 23 C 1.027873 0.017412 -0.052907 0.429313 -0.052906 0.017404 24 C -3.089704 -0.106148 0.408760 -0.056622 0.015051 -0.000023 25 C 11.786932 0.448280 -0.019717 0.011657 -0.004990 0.034953 26 H 0.448280 0.523961 -0.005280 -0.000313 0.000067 -0.000332 27 H -0.019717 -0.005280 0.539910 -0.004779 -0.000292 0.000067 28 H 0.011657 -0.000313 -0.004779 0.535744 -0.004778 -0.000313 29 H -0.004990 0.000067 -0.000292 -0.004778 0.539907 -0.005281 30 H 0.034953 -0.000332 0.000067 -0.000313 -0.005281 0.523974 31 H -0.013918 0.000047 -0.000009 0.000001 0.000034 -0.001372 32 H -0.000130 0.000000 -0.000000 0.000000 0.000001 0.000034 33 H 0.000061 -0.000000 0.000000 -0.000000 0.000000 0.000001 34 H 0.000237 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 32 33 34 1 C -0.000031 0.015059 -0.056635 0.408765 2 C 0.017405 -0.052884 0.429321 -0.052894 3 C -0.106119 0.408754 -0.056640 0.015061 4 C 0.448362 -0.019718 0.011695 -0.005006 5 C -0.008489 -0.000534 0.005259 -0.000520 6 C 0.034963 -0.004990 0.011676 -0.019734 7 H -0.000332 0.000067 -0.000313 -0.005279 8 C -0.015835 0.002882 0.000124 0.002895 9 C -0.000379 0.001074 0.000690 -0.000167 10 C -0.000402 0.000237 0.000061 -0.000131 11 C 0.000154 -0.000001 -0.000008 -0.000064 12 C 0.000008 0.000003 0.000004 0.000076 13 C -0.001194 -0.000028 -0.000157 0.000039 14 C -0.002169 -0.000527 -0.000350 -0.000165 15 H 0.000047 -0.000009 0.000001 0.000034 16 H 0.000000 -0.000000 0.000000 0.000001 17 H -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 19 H 0.000003 -0.000000 -0.000000 0.000000 20 C -0.001015 -0.000164 0.000689 0.001075 21 C -0.008123 -0.000172 -0.000349 -0.000527 22 C 0.006394 0.000039 -0.000157 -0.000029 23 C -0.000547 0.000075 0.000003 0.000003 24 C -0.002050 -0.000064 -0.000007 -0.000001 25 C -0.013918 -0.000130 0.000061 0.000237 26 H 0.000047 0.000000 -0.000000 -0.000000 27 H -0.000009 -0.000000 0.000000 -0.000000 28 H 0.000001 0.000000 -0.000000 0.000000 29 H 0.000034 0.000001 0.000000 -0.000000 30 H -0.001372 0.000034 0.000001 -0.000009 31 H 0.523967 -0.005280 -0.000313 0.000067 32 H -0.005280 0.539908 -0.004779 -0.000292 33 H -0.000313 -0.004779 0.535752 -0.004779 34 H 0.000067 -0.000292 -0.004779 0.539909 Mulliken charges: 1 1 C -0.224228 2 C -0.070538 3 C -0.224514 4 C -0.525216 5 C 1.038982 6 C -0.525510 7 H 0.136156 8 C 0.659384 9 C 1.039287 10 C -0.525363 11 C -0.224492 12 C -0.070475 13 C -0.224479 14 C -0.525179 15 H 0.136174 16 H 0.121438 17 H 0.129162 18 H 0.121433 19 H 0.136137 20 C 1.039656 21 C -0.525277 22 C -0.224421 23 C -0.070557 24 C -0.224224 25 C -0.525784 26 H 0.136137 27 H 0.121433 28 H 0.129157 29 H 0.121437 30 H 0.136139 31 H 0.136126 32 H 0.121438 33 H 0.129150 34 H 0.121434 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.102794 2 C 0.058612 3 C -0.103077 4 C -0.389090 5 C 1.038982 6 C -0.389354 8 C 0.659384 9 C 1.039287 10 C -0.389226 11 C -0.103059 12 C 0.058687 13 C -0.103042 14 C -0.389006 20 C 1.039656 21 C -0.389138 22 C -0.102984 23 C 0.058600 24 C -0.102791 25 C -0.389647 APT charges: 1 1 C -0.189447 2 C 0.148214 3 C -0.189549 4 C 0.173647 5 C -0.561165 6 C 0.173520 7 H 0.056718 8 C 1.415227 9 C -0.561390 10 C 0.173669 11 C -0.189515 12 C 0.148235 13 C -0.189533 14 C 0.173622 15 H 0.056720 16 H 0.061575 17 H 0.069856 18 H 0.061581 19 H 0.056727 20 C -0.561281 21 C 0.173647 22 C -0.189525 23 C 0.148252 24 C -0.189548 25 C 0.173620 26 H 0.056727 27 H 0.061579 28 H 0.069854 29 H 0.061573 30 H 0.056720 31 H 0.056685 32 H 0.061570 33 H 0.069842 34 H 0.061573 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.127873 2 C 0.218057 3 C -0.127979 4 C 0.230332 5 C -0.561165 6 C 0.230237 8 C 1.415227 9 C -0.561390 10 C 0.230396 11 C -0.127934 12 C 0.218091 13 C -0.127958 14 C 0.230342 20 C -0.561281 21 C 0.230367 22 C -0.127952 23 C 0.218106 24 C -0.127969 25 C 0.230346 Electronic spatial extent (au): = 4991.1901 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0012 Z= 0.0002 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.5528 YY= -65.5552 ZZ= -105.7668 XY= -0.0002 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4055 YY= 13.4031 ZZ= -26.8085 XY= -0.0002 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.1982 YYY= 11.9433 ZZZ= -0.0001 XYY= -63.1884 XXY= -11.9004 XXZ= -0.0035 XZZ= 0.0001 YZZ= -0.0139 YYZ= 0.0131 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2534.4981 YYYY= -2534.3644 ZZZZ= -382.1423 XXXY= -0.0371 XXXZ= 18.9441 YYYX= 0.0002 YYYZ= -100.6476 ZZZX= 0.0141 ZZZY= -0.0065 XXYY= -844.8155 XXZZ= -587.1466 YYZZ= -587.1078 XXYZ= 100.6667 YYXZ= -18.9912 ZZXY= 0.0162 N-N= 1.266512575830D+03 E-N=-4.215079664936D+03 KE= 7.298174933725D+02 Exact polarizability: 303.953 -0.004 303.945 0.001 0.002 136.600 Approx polarizability: 503.001 -0.011 502.988 0.002 0.004 243.543 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0544 -0.0003 0.0003 0.0003 0.5790 3.6487 Low frequencies --- 58.2428 58.8474 77.8532 Diagonal vibrational polarizability: 33.7494562 33.6250474 13.2974983 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 58.2399 58.8460 77.8531 Red. masses -- 3.9519 3.9535 4.6780 Frc consts -- 0.0079 0.0081 0.0167 IR Inten -- 1.5590 1.5620 0.4330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.06 -0.11 0.03 0.15 -0.04 -0.03 -0.06 2 6 -0.07 0.04 -0.08 -0.02 -0.03 -0.00 -0.11 -0.02 0.01 3 6 -0.08 -0.01 -0.06 0.07 -0.09 -0.15 -0.14 -0.04 0.06 4 6 -0.04 -0.03 -0.02 0.06 -0.08 -0.14 -0.10 -0.07 0.06 5 6 0.01 -0.01 -0.00 -0.02 -0.03 0.00 -0.03 -0.07 0.01 6 6 0.01 0.05 -0.02 -0.10 0.02 0.14 -0.00 -0.06 -0.05 7 1 0.05 0.07 0.00 -0.17 0.06 0.24 0.05 -0.06 -0.09 8 6 0.03 -0.02 0.00 -0.02 -0.03 0.00 -0.02 -0.08 0.04 9 6 0.02 -0.02 0.00 -0.00 -0.02 -0.00 0.01 -0.07 -0.01 10 6 -0.08 -0.05 -0.11 -0.00 -0.07 -0.09 0.09 -0.08 0.04 11 6 -0.11 -0.06 -0.10 0.03 -0.05 -0.13 0.17 -0.04 0.06 12 6 -0.02 -0.05 0.04 0.07 0.02 -0.07 0.16 0.01 0.03 13 6 0.08 -0.02 0.16 0.09 0.07 0.03 0.06 0.01 -0.04 14 6 0.09 -0.02 0.13 0.05 0.05 0.06 -0.01 -0.03 -0.06 15 1 0.17 -0.00 0.21 0.05 0.09 0.12 -0.08 -0.02 -0.10 16 1 0.15 -0.01 0.27 0.13 0.13 0.08 0.05 0.05 -0.07 17 1 -0.03 -0.05 0.05 0.10 0.03 -0.09 0.22 0.04 0.06 18 1 -0.19 -0.08 -0.20 0.02 -0.10 -0.20 0.24 -0.05 0.11 19 1 -0.14 -0.06 -0.21 -0.03 -0.12 -0.12 0.09 -0.12 0.06 20 6 0.03 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.05 0.08 21 6 0.05 -0.08 0.13 0.03 0.06 -0.06 0.04 0.00 0.06 22 6 0.05 -0.06 0.16 0.03 0.11 -0.03 0.04 0.15 -0.05 23 6 0.03 0.04 0.04 -0.01 0.07 0.07 0.00 0.25 -0.14 24 6 0.01 0.13 -0.10 -0.06 0.00 0.13 -0.05 0.17 -0.07 25 6 0.01 0.09 -0.11 -0.06 -0.03 0.09 -0.06 0.02 0.04 26 1 -0.00 0.15 -0.21 -0.10 -0.08 0.12 -0.10 -0.04 0.08 27 1 -0.00 0.21 -0.20 -0.10 -0.02 0.20 -0.08 0.23 -0.12 28 1 0.03 0.06 0.05 -0.01 0.10 0.09 0.01 0.37 -0.25 29 1 0.07 -0.13 0.27 0.07 0.16 -0.08 0.08 0.20 -0.09 30 1 0.07 -0.15 0.21 0.06 0.09 -0.12 0.07 -0.06 0.11 31 1 -0.05 -0.07 0.00 0.12 -0.13 -0.24 -0.11 -0.08 0.09 32 1 -0.12 -0.03 -0.07 0.14 -0.14 -0.27 -0.19 -0.03 0.10 33 1 -0.10 0.06 -0.11 -0.02 -0.03 -0.00 -0.14 -0.00 0.01 34 1 -0.02 0.12 -0.07 -0.18 0.08 0.27 -0.01 -0.02 -0.10 4 5 6 A A A Frequencies -- 78.0212 78.4436 111.2950 Red. masses -- 4.6883 4.5383 3.8042 Frc consts -- 0.0168 0.0165 0.0278 IR Inten -- 0.3964 1.2473 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.17 -0.07 0.06 0.04 -0.08 0.08 -0.04 -0.13 2 6 0.17 -0.15 -0.10 0.06 -0.02 -0.18 0.01 0.01 0.00 3 6 0.13 -0.05 -0.02 0.01 -0.05 -0.10 -0.07 0.06 0.13 4 6 0.01 0.03 0.06 -0.02 -0.03 0.07 -0.05 0.05 0.11 5 6 -0.05 -0.00 0.05 -0.01 0.03 0.15 0.00 0.00 -0.00 6 6 -0.03 -0.09 0.01 0.02 0.06 0.09 0.07 -0.03 -0.11 7 1 -0.09 -0.10 0.03 0.03 0.10 0.15 0.11 -0.05 -0.17 8 6 -0.08 0.02 -0.00 0.00 0.02 0.19 -0.00 -0.00 -0.00 9 6 -0.06 0.03 -0.05 0.02 0.02 0.15 0.00 -0.00 -0.00 10 6 -0.02 -0.00 -0.07 0.02 -0.03 0.07 -0.06 -0.04 -0.11 11 6 0.08 0.05 0.00 -0.02 -0.05 -0.10 -0.07 -0.05 -0.13 12 6 0.15 0.13 0.09 -0.06 -0.02 -0.18 0.01 -0.01 0.00 13 6 0.09 0.16 0.08 -0.05 0.04 -0.08 0.09 0.03 0.13 14 6 -0.01 0.10 0.01 -0.01 0.06 0.09 0.07 0.02 0.11 15 1 -0.05 0.12 0.00 -0.01 0.11 0.15 0.12 0.03 0.17 16 1 0.13 0.22 0.13 -0.08 0.07 -0.14 0.15 0.06 0.23 17 1 0.24 0.18 0.16 -0.11 -0.04 -0.33 0.01 -0.01 0.00 18 1 0.12 0.03 -0.00 -0.02 -0.10 -0.17 -0.14 -0.08 -0.23 19 1 -0.06 -0.06 -0.12 0.05 -0.06 0.12 -0.10 -0.07 -0.17 20 6 -0.08 0.01 -0.01 -0.00 -0.01 0.14 -0.00 0.00 -0.00 21 6 -0.09 -0.04 0.05 -0.06 -0.01 0.07 -0.01 0.07 -0.11 22 6 -0.10 -0.06 0.07 -0.07 -0.00 -0.08 -0.01 0.09 -0.13 23 6 -0.09 -0.03 0.02 0.00 -0.00 -0.15 -0.02 0.00 0.00 24 6 -0.07 0.02 -0.06 0.07 -0.02 -0.07 -0.02 -0.09 0.13 25 6 -0.07 0.04 -0.07 0.06 -0.02 0.07 -0.02 -0.07 0.11 26 1 -0.06 0.08 -0.11 0.12 -0.02 0.12 -0.03 -0.12 0.17 27 1 -0.07 0.05 -0.10 0.12 -0.02 -0.13 -0.02 -0.16 0.23 28 1 -0.09 -0.05 0.03 0.00 0.01 -0.27 -0.02 0.00 0.00 29 1 -0.11 -0.11 0.12 -0.12 0.00 -0.14 -0.00 0.16 -0.23 30 1 -0.10 -0.06 0.08 -0.12 -0.00 0.11 -0.01 0.12 -0.17 31 1 -0.02 0.10 0.10 -0.05 -0.05 0.12 -0.09 0.09 0.17 32 1 0.18 -0.04 -0.03 0.01 -0.10 -0.17 -0.13 0.10 0.23 33 1 0.27 -0.22 -0.17 0.10 -0.05 -0.32 0.01 0.01 0.00 34 1 0.12 -0.24 -0.11 0.09 0.07 -0.14 0.14 -0.08 -0.23 7 8 9 A A A Frequencies -- 230.1945 230.3049 247.8684 Red. masses -- 4.6017 4.6004 4.1850 Frc consts -- 0.1437 0.1438 0.1515 IR Inten -- 1.0768 1.0746 0.3429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.01 -0.09 -0.04 -0.05 -0.06 0.02 2 6 0.00 0.03 0.11 -0.03 -0.01 0.13 0.08 -0.05 -0.05 3 6 0.09 0.03 -0.04 0.02 0.02 0.03 0.04 0.06 0.02 4 6 0.08 0.02 -0.15 0.05 -0.01 -0.16 -0.08 0.13 0.03 5 6 0.03 0.01 -0.15 0.01 -0.03 -0.17 -0.12 0.08 -0.02 6 6 0.02 -0.03 -0.13 0.01 -0.09 -0.17 -0.15 0.02 0.03 7 1 0.01 -0.07 -0.18 -0.01 -0.12 -0.21 -0.24 0.00 0.06 8 6 -0.00 0.02 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.08 9 6 -0.02 0.02 -0.07 0.02 0.02 0.21 0.13 0.06 -0.03 10 6 -0.05 0.03 -0.08 0.08 -0.01 0.20 0.09 0.12 0.03 11 6 -0.07 0.03 -0.05 0.05 -0.03 -0.01 -0.03 0.07 0.02 12 6 -0.01 0.04 0.05 -0.03 -0.00 -0.16 -0.09 -0.04 -0.05 13 6 0.02 0.02 0.05 0.01 0.09 0.02 0.04 -0.06 0.02 14 6 -0.02 0.00 -0.06 0.03 0.09 0.21 0.15 0.00 0.03 15 1 -0.02 -0.02 -0.09 0.01 0.13 0.26 0.24 -0.03 0.06 16 1 0.05 0.01 0.11 -0.01 0.15 -0.03 0.03 -0.14 0.03 17 1 0.02 0.05 0.13 -0.11 -0.04 -0.39 -0.21 -0.10 -0.13 18 1 -0.10 0.03 -0.07 0.06 -0.10 -0.09 -0.09 0.11 0.03 19 1 -0.05 0.05 -0.09 0.10 -0.05 0.26 0.12 0.21 0.06 20 6 -0.01 -0.03 0.22 -0.03 0.01 -0.04 -0.01 -0.14 -0.02 21 6 -0.07 -0.07 0.21 -0.02 0.00 -0.03 0.06 -0.14 0.03 22 6 -0.07 -0.04 0.02 -0.02 -0.03 0.05 0.07 -0.01 0.02 23 6 -0.01 0.03 -0.16 -0.04 -0.00 0.03 0.01 0.10 -0.05 24 6 0.06 -0.04 -0.00 -0.04 0.05 -0.05 -0.07 -0.00 0.02 25 6 0.05 -0.07 0.21 -0.04 0.02 -0.05 -0.08 -0.13 0.03 26 1 0.10 -0.08 0.27 -0.05 0.02 -0.05 -0.14 -0.19 0.06 27 1 0.12 -0.03 -0.08 -0.05 0.08 -0.08 -0.14 0.04 0.03 28 1 0.00 0.12 -0.40 -0.04 -0.02 0.08 0.01 0.23 -0.13 29 1 -0.14 -0.04 -0.05 -0.01 -0.06 0.11 0.14 0.02 0.03 30 1 -0.12 -0.06 0.27 -0.01 0.01 -0.05 0.12 -0.21 0.06 31 1 0.09 0.05 -0.18 0.08 0.03 -0.21 -0.10 0.22 0.06 32 1 0.13 0.05 -0.03 0.03 0.08 0.11 0.10 0.10 0.03 33 1 -0.05 0.07 0.27 -0.09 0.03 0.31 0.20 -0.13 -0.13 34 1 -0.06 -0.04 0.11 -0.01 -0.14 -0.01 -0.05 -0.13 0.03 10 11 12 A A A Frequencies -- 284.2633 326.4087 326.4949 Red. masses -- 6.3961 4.7191 4.7183 Frc consts -- 0.3045 0.2962 0.2963 IR Inten -- 0.0000 0.6218 0.6245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.16 -0.01 0.11 0.10 -0.02 -0.00 -0.05 0.02 2 6 -0.12 -0.17 0.00 -0.03 0.09 0.04 -0.10 -0.08 0.02 3 6 -0.13 -0.13 0.01 0.01 -0.07 -0.00 -0.07 -0.12 -0.03 4 6 -0.11 -0.12 -0.01 0.12 -0.14 0.02 -0.02 -0.13 0.01 5 6 -0.04 -0.06 -0.00 0.13 -0.07 0.10 0.05 -0.06 0.05 6 6 -0.07 -0.14 0.01 0.20 0.02 0.03 0.07 -0.09 0.01 7 1 -0.11 -0.16 0.00 0.32 0.06 0.02 0.09 -0.09 -0.01 8 6 -0.00 -0.00 -0.00 0.02 -0.03 -0.00 0.03 0.02 -0.00 9 6 -0.03 0.07 -0.00 -0.00 0.03 -0.01 0.15 0.07 -0.11 10 6 -0.09 0.13 0.01 -0.06 0.08 -0.00 0.13 0.17 -0.03 11 6 -0.11 0.14 -0.01 -0.05 0.10 0.03 -0.00 0.11 0.01 12 6 -0.09 0.19 -0.00 -0.07 0.12 -0.00 -0.07 -0.05 -0.04 13 6 -0.05 0.17 0.01 -0.03 0.09 -0.02 0.09 -0.08 0.02 14 6 -0.05 0.15 -0.01 0.00 0.09 -0.00 0.21 -0.01 -0.03 15 1 -0.09 0.17 -0.00 -0.02 0.11 0.02 0.32 -0.06 -0.02 16 1 -0.03 0.15 0.04 -0.05 0.05 -0.03 0.10 -0.18 0.06 17 1 -0.09 0.19 -0.00 -0.08 0.11 -0.01 -0.22 -0.12 -0.10 18 1 -0.10 0.12 -0.04 -0.03 0.09 0.04 -0.08 0.18 0.06 19 1 -0.08 0.18 0.00 -0.06 0.13 -0.02 0.15 0.28 -0.02 20 6 0.08 -0.00 -0.00 -0.02 -0.13 -0.09 -0.01 0.09 0.06 21 6 0.16 0.01 0.01 0.02 -0.17 -0.02 -0.12 0.09 0.02 22 6 0.18 0.02 -0.01 0.03 -0.04 -0.00 -0.15 0.03 -0.03 23 6 0.21 -0.01 0.00 -0.07 0.07 -0.04 -0.11 -0.04 0.03 24 6 0.17 -0.05 0.01 -0.15 -0.02 0.03 -0.02 0.03 0.01 25 6 0.16 -0.03 -0.01 -0.14 -0.13 -0.02 -0.01 0.13 0.01 26 1 0.20 -0.01 -0.00 -0.24 -0.19 -0.03 0.01 0.16 -0.01 27 1 0.14 -0.04 0.04 -0.22 -0.00 0.07 0.05 -0.01 -0.01 28 1 0.21 -0.01 0.00 -0.06 0.21 -0.08 -0.12 -0.13 0.06 29 1 0.15 0.03 -0.04 0.13 -0.00 0.03 -0.18 0.03 -0.06 30 1 0.20 -0.01 0.00 0.08 -0.23 -0.00 -0.20 0.15 0.03 31 1 -0.11 -0.16 -0.00 0.14 -0.23 0.01 -0.02 -0.22 0.03 32 1 -0.11 -0.10 0.04 -0.08 -0.12 -0.04 -0.07 -0.15 -0.06 33 1 -0.12 -0.18 0.00 -0.15 0.17 0.09 -0.16 -0.04 0.04 34 1 -0.05 -0.14 -0.04 0.13 0.17 -0.07 -0.00 0.02 0.00 13 14 15 A A A Frequencies -- 413.3477 413.4682 431.0787 Red. masses -- 2.8601 2.8619 2.8900 Frc consts -- 0.2879 0.2883 0.3164 IR Inten -- 8.9408 8.9471 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.07 -0.05 -0.13 -0.06 0.03 0.09 2 6 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 3 6 0.01 0.01 0.00 -0.08 0.05 0.13 0.05 -0.04 -0.08 4 6 0.00 0.01 -0.04 0.08 -0.06 -0.14 -0.06 0.04 0.11 5 6 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.02 0.00 -0.01 -0.08 0.05 0.14 0.06 -0.04 -0.11 7 1 -0.04 0.00 0.00 -0.20 0.12 0.32 0.14 -0.10 -0.24 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 10 6 -0.08 -0.05 -0.12 -0.03 -0.01 -0.08 -0.07 -0.03 -0.11 11 6 0.08 0.03 0.12 0.03 0.02 0.05 0.05 0.03 0.08 12 6 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.00 0.01 -0.00 13 6 -0.07 -0.03 -0.11 -0.04 -0.03 -0.06 -0.06 -0.02 -0.08 14 6 0.08 0.04 0.14 0.05 0.01 0.04 0.06 0.04 0.11 15 1 0.18 0.09 0.30 0.12 0.04 0.12 0.15 0.08 0.24 16 1 -0.16 -0.06 -0.25 -0.07 -0.06 -0.12 -0.12 -0.05 -0.18 17 1 -0.00 -0.01 -0.02 0.01 0.00 0.05 -0.01 0.01 -0.00 18 1 0.16 0.07 0.25 0.06 0.06 0.12 0.11 0.07 0.18 19 1 -0.19 -0.11 -0.29 -0.08 -0.03 -0.16 -0.15 -0.08 -0.24 20 6 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 21 6 -0.00 -0.08 0.13 -0.01 0.06 -0.06 0.01 0.07 -0.11 22 6 -0.00 0.07 -0.10 -0.01 -0.06 0.08 0.00 -0.06 0.08 23 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 24 6 0.00 -0.08 0.11 0.01 0.05 -0.07 0.01 0.06 -0.08 25 6 0.02 0.08 -0.10 0.00 -0.05 0.10 -0.00 -0.07 0.11 26 1 0.03 0.20 -0.26 0.00 -0.12 0.20 -0.01 -0.17 0.24 27 1 0.00 -0.17 0.23 0.03 0.10 -0.15 0.02 0.13 -0.18 28 1 0.00 0.01 -0.03 -0.00 0.01 -0.05 0.01 0.00 -0.00 29 1 -0.01 0.15 -0.23 -0.03 -0.12 0.16 0.00 -0.13 0.19 30 1 -0.01 -0.18 0.28 -0.01 0.15 -0.17 0.01 0.17 -0.24 31 1 0.01 0.01 -0.04 0.19 -0.14 -0.32 -0.14 0.09 0.24 32 1 0.01 0.02 0.02 -0.16 0.11 0.27 0.10 -0.08 -0.18 33 1 -0.01 0.01 0.05 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 34 1 0.01 -0.04 -0.02 0.16 -0.10 -0.27 -0.12 0.06 0.19 16 17 18 A A A Frequencies -- 435.9350 479.5112 479.5795 Red. masses -- 3.8220 3.6747 3.6754 Frc consts -- 0.4279 0.4978 0.4980 IR Inten -- 2.0716 8.2070 8.1933 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.07 -0.00 0.05 -0.01 0.05 -0.04 -0.11 2 6 -0.04 0.03 0.12 0.06 0.06 -0.02 -0.08 0.07 0.14 3 6 0.06 -0.01 -0.07 0.03 0.02 0.04 0.07 -0.03 -0.11 4 6 -0.01 0.03 -0.06 0.04 -0.00 0.01 0.00 0.01 -0.01 5 6 -0.11 0.08 0.11 -0.00 -0.04 -0.03 -0.13 0.08 0.22 6 6 -0.03 -0.00 -0.06 -0.01 0.04 -0.01 -0.02 0.00 -0.01 7 1 -0.00 -0.05 -0.16 0.01 0.07 0.03 0.07 -0.05 -0.14 8 6 0.00 -0.00 0.19 -0.04 -0.08 -0.00 -0.08 0.04 0.00 9 6 0.12 0.06 0.11 -0.10 -0.08 -0.17 -0.10 -0.02 -0.13 10 6 0.01 0.03 -0.06 -0.03 -0.01 0.01 0.03 -0.01 -0.00 11 6 -0.06 -0.00 -0.07 0.03 0.03 0.10 0.07 -0.01 0.05 12 6 0.05 0.02 0.12 -0.10 0.01 -0.11 -0.03 -0.09 -0.09 13 6 -0.04 -0.04 -0.07 0.05 0.06 0.08 0.03 -0.01 0.09 14 6 0.03 -0.01 -0.06 0.00 0.02 0.00 -0.02 -0.02 0.01 15 1 -0.00 -0.05 -0.15 0.06 0.08 0.12 0.05 -0.02 0.08 16 1 -0.11 -0.12 -0.16 0.14 0.08 0.23 0.11 0.06 0.20 17 1 0.12 0.06 0.27 -0.18 -0.03 -0.26 -0.09 -0.12 -0.20 18 1 -0.16 -0.01 -0.16 0.15 0.07 0.25 0.12 0.05 0.17 19 1 -0.04 0.03 -0.16 0.04 0.05 0.11 0.09 -0.01 0.10 20 6 -0.01 -0.14 0.11 -0.02 -0.14 0.20 -0.03 0.06 -0.08 21 6 0.02 -0.02 -0.06 0.02 0.00 -0.01 0.02 0.03 0.01 22 6 0.03 0.05 -0.07 0.03 0.07 -0.10 0.03 -0.01 0.06 23 6 -0.00 -0.05 0.12 0.02 -0.10 0.13 0.08 0.04 -0.05 24 6 -0.02 0.05 -0.07 0.01 0.06 -0.11 0.03 -0.05 0.02 25 6 -0.02 -0.02 -0.06 -0.00 -0.02 -0.01 0.02 -0.03 -0.00 26 1 -0.04 0.02 -0.15 0.02 0.08 -0.13 0.05 -0.06 0.07 27 1 -0.05 0.15 -0.16 0.00 0.20 -0.29 0.00 -0.08 0.10 28 1 -0.01 -0.14 0.27 0.02 -0.21 0.30 0.08 0.08 -0.12 29 1 0.07 0.14 -0.16 0.02 0.19 -0.27 -0.01 -0.08 0.13 30 1 0.05 0.02 -0.16 0.04 0.09 -0.14 0.05 -0.02 0.04 31 1 0.04 0.02 -0.15 0.04 0.04 0.01 0.09 -0.04 -0.15 32 1 0.16 -0.03 -0.16 -0.03 0.02 0.06 0.18 -0.11 -0.30 33 1 -0.11 0.08 0.27 0.07 0.05 -0.04 -0.18 0.13 0.33 34 1 0.09 -0.13 -0.16 -0.02 0.02 0.02 0.17 -0.13 -0.30 19 20 21 A A A Frequencies -- 625.7382 625.7527 625.7998 Red. masses -- 6.2197 6.2610 6.3326 Frc consts -- 1.4348 1.4444 1.4612 IR Inten -- 9.5082 7.9327 5.1589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.08 -0.08 0.12 0.01 0.08 -0.02 -0.04 -0.03 2 6 -0.09 0.04 -0.10 -0.01 -0.09 0.02 -0.06 -0.02 0.01 3 6 -0.04 0.28 -0.10 -0.04 -0.06 0.02 -0.01 0.06 -0.06 4 6 0.26 0.06 0.08 -0.10 0.00 -0.08 0.01 0.05 0.01 5 6 0.11 -0.05 0.08 0.02 0.08 -0.04 0.03 0.04 0.04 6 6 0.07 -0.27 0.09 0.04 0.06 0.00 0.01 -0.04 0.06 7 1 0.19 -0.19 0.15 -0.06 0.01 -0.02 -0.00 -0.06 0.03 8 6 -0.07 0.07 -0.01 0.05 0.08 0.02 0.06 0.02 -0.03 9 6 -0.02 0.08 0.01 -0.06 0.02 -0.00 -0.10 -0.06 0.09 10 6 0.06 0.04 -0.03 -0.07 0.02 -0.02 -0.26 0.10 0.10 11 6 0.03 0.01 -0.04 0.05 0.08 -0.01 0.06 0.28 -0.11 12 6 0.04 -0.07 0.02 0.03 -0.04 -0.05 0.09 0.06 -0.09 13 6 -0.06 -0.03 0.02 0.05 -0.03 0.02 0.27 -0.12 -0.11 14 6 -0.03 0.00 0.05 -0.07 -0.08 0.03 -0.07 -0.27 0.10 15 1 0.03 -0.05 0.01 -0.07 -0.06 0.05 -0.21 -0.16 0.14 16 1 -0.08 0.03 -0.04 0.09 0.08 0.06 0.28 0.04 -0.13 17 1 0.05 -0.07 0.03 -0.04 -0.07 -0.03 -0.18 -0.08 0.11 18 1 -0.05 0.06 -0.04 0.10 0.10 0.05 0.21 0.19 -0.13 19 1 0.05 -0.03 -0.03 -0.05 -0.06 0.03 -0.26 -0.06 0.15 20 6 -0.07 -0.04 -0.01 0.03 -0.11 -0.08 0.06 0.01 0.04 21 6 -0.06 -0.04 0.02 -0.20 -0.19 -0.11 0.07 -0.01 0.01 22 6 -0.05 0.10 0.03 -0.20 0.16 0.08 0.06 -0.08 -0.07 23 6 0.07 0.01 0.05 -0.03 0.10 0.09 -0.06 -0.04 -0.00 24 6 0.06 0.02 -0.02 0.22 0.18 0.11 -0.07 -0.00 -0.03 25 6 0.04 -0.12 -0.05 0.19 -0.18 -0.07 -0.05 0.06 0.07 26 1 0.04 -0.11 -0.06 0.01 -0.24 -0.13 -0.06 0.07 0.05 27 1 -0.04 0.11 -0.03 0.12 0.27 0.10 0.01 -0.02 -0.10 28 1 0.06 -0.08 0.02 -0.05 -0.19 -0.08 -0.06 0.04 0.07 29 1 -0.06 0.14 -0.03 -0.03 0.26 0.10 0.08 -0.05 -0.10 30 1 0.03 -0.08 -0.03 -0.09 -0.25 -0.15 -0.00 0.04 0.02 31 1 0.23 -0.11 0.14 -0.11 -0.01 -0.06 0.01 -0.01 0.01 32 1 -0.20 0.24 -0.08 0.05 0.01 0.07 0.04 0.06 -0.10 33 1 0.16 -0.13 0.07 -0.09 -0.04 -0.06 -0.02 -0.05 0.07 34 1 -0.27 0.11 -0.08 0.12 0.04 0.08 0.02 -0.00 -0.10 22 23 24 A A A Frequencies -- 638.0086 638.0399 676.7061 Red. masses -- 6.3771 6.3752 3.9803 Frc consts -- 1.5294 1.5291 1.0739 IR Inten -- 14.1453 14.1608 2.7178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 -0.10 0.09 0.08 0.09 -0.08 0.02 0.08 2 6 0.12 0.20 0.00 0.07 -0.02 -0.03 0.05 -0.03 -0.07 3 6 0.11 -0.06 0.08 -0.02 -0.13 0.11 -0.05 0.06 0.08 4 6 0.09 -0.09 0.10 -0.03 -0.10 -0.04 0.04 -0.01 -0.10 5 6 -0.12 -0.19 0.01 -0.01 -0.02 -0.05 -0.02 0.02 0.03 6 6 -0.13 0.04 -0.09 0.06 0.08 -0.06 0.03 -0.04 -0.10 7 1 0.02 0.14 -0.02 0.02 0.09 -0.02 0.07 -0.07 -0.18 8 6 -0.10 -0.18 0.00 -0.18 0.10 0.00 -0.00 0.00 0.30 9 6 0.06 -0.11 0.04 -0.08 0.16 0.03 0.03 0.01 0.04 10 6 -0.08 0.03 0.10 0.07 0.13 -0.05 -0.04 -0.00 -0.10 11 6 -0.08 0.07 -0.03 0.09 0.12 -0.13 0.06 0.06 0.08 12 6 -0.01 0.15 0.03 0.12 -0.15 0.02 -0.05 -0.03 -0.07 13 6 0.14 -0.04 -0.13 -0.04 -0.10 0.01 0.08 0.01 0.08 14 6 0.13 -0.05 -0.02 -0.07 -0.07 0.11 -0.03 -0.03 -0.10 15 1 0.01 0.02 -0.00 0.01 -0.17 0.03 -0.08 -0.06 -0.19 16 1 0.10 -0.18 -0.18 -0.09 0.06 -0.12 0.11 0.00 0.13 17 1 -0.11 0.10 0.14 0.05 -0.19 0.10 -0.19 -0.09 -0.23 18 1 -0.03 -0.05 -0.17 -0.08 0.21 -0.13 0.07 0.08 0.13 19 1 -0.12 0.10 0.03 0.06 -0.04 -0.01 -0.10 -0.03 -0.19 20 6 -0.09 0.01 -0.05 -0.20 0.01 0.02 -0.00 -0.03 0.04 21 6 -0.10 0.08 -0.01 0.02 0.11 0.11 0.02 0.04 -0.10 22 6 -0.10 0.10 0.13 0.06 0.10 0.04 0.02 -0.08 0.08 23 6 0.10 0.05 -0.03 0.21 -0.04 0.01 0.00 0.06 -0.07 24 6 0.11 -0.02 0.06 -0.06 -0.13 -0.12 -0.03 -0.07 0.08 25 6 0.08 -0.04 -0.09 -0.08 -0.12 -0.07 -0.01 0.04 -0.10 26 1 0.12 -0.06 -0.02 0.09 -0.06 -0.02 -0.02 0.10 -0.19 27 1 0.01 -0.04 0.19 -0.22 -0.02 -0.10 -0.05 -0.10 0.13 28 1 0.09 -0.06 -0.15 0.21 0.01 0.07 0.01 0.21 -0.22 29 1 -0.18 0.01 0.20 -0.13 0.06 -0.08 0.04 -0.10 0.13 30 1 -0.01 0.00 -0.00 0.16 0.06 0.03 0.03 0.10 -0.19 31 1 0.13 0.08 0.03 -0.05 -0.04 -0.01 0.09 -0.04 -0.18 32 1 -0.06 -0.18 -0.01 -0.09 -0.09 0.21 -0.06 0.09 0.13 33 1 0.13 0.19 0.02 -0.04 0.05 -0.17 0.18 -0.12 -0.22 34 1 -0.15 -0.15 -0.03 0.02 0.09 0.21 -0.11 0.02 0.13 25 26 27 A A A Frequencies -- 701.0746 701.4508 718.0697 Red. masses -- 1.7020 1.7043 1.3921 Frc consts -- 0.4929 0.4941 0.4229 IR Inten -- 4.7199 4.7760 109.5584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.05 -0.03 -0.08 0.01 -0.02 -0.03 2 6 -0.01 -0.02 -0.00 -0.02 0.01 0.03 0.01 -0.01 -0.01 3 6 -0.01 0.01 0.01 0.04 -0.03 -0.08 0.02 0.00 -0.03 4 6 -0.00 0.00 -0.01 -0.02 0.02 0.06 -0.00 0.01 -0.01 5 6 0.00 0.02 0.01 0.05 -0.03 -0.08 0.02 -0.01 -0.04 6 6 0.01 -0.00 -0.01 -0.02 0.01 0.06 -0.01 -0.00 -0.01 7 1 0.03 -0.03 -0.06 -0.20 0.13 0.35 -0.14 0.08 0.20 8 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.14 9 6 -0.06 -0.02 -0.08 0.01 0.03 0.03 -0.02 -0.01 -0.04 10 6 0.02 0.02 0.05 -0.00 0.00 -0.02 -0.00 0.01 -0.01 11 6 -0.04 -0.02 -0.08 0.02 0.01 0.02 -0.02 0.00 -0.03 12 6 0.02 0.00 0.02 -0.00 -0.02 -0.01 -0.01 -0.00 -0.01 13 6 -0.05 -0.02 -0.07 0.01 0.01 0.04 -0.01 -0.01 -0.03 14 6 0.02 0.01 0.06 -0.02 -0.00 -0.02 0.01 -0.00 -0.01 15 1 0.20 0.09 0.33 -0.08 -0.05 -0.14 0.15 0.06 0.19 16 1 0.08 0.05 0.11 -0.04 -0.01 -0.04 0.14 0.05 0.19 17 1 0.22 0.10 0.35 -0.08 -0.06 -0.14 0.13 0.06 0.23 18 1 0.09 0.04 0.11 -0.04 0.00 -0.05 0.12 0.08 0.19 19 1 0.21 0.10 0.33 -0.07 -0.04 -0.12 0.14 0.08 0.19 20 6 0.01 -0.05 0.07 -0.02 -0.04 0.05 0.00 0.02 -0.04 21 6 -0.00 0.02 -0.05 -0.00 0.02 -0.04 0.01 -0.00 -0.01 22 6 -0.00 -0.05 0.06 -0.00 -0.03 0.06 0.01 0.01 -0.03 23 6 -0.01 0.02 -0.02 0.01 0.01 -0.02 0.00 0.01 -0.01 24 6 -0.00 -0.04 0.07 -0.00 -0.04 0.05 -0.01 0.01 -0.03 25 6 0.01 0.03 -0.05 0.00 0.01 -0.04 -0.01 -0.00 -0.01 26 1 0.01 0.19 -0.28 0.02 0.14 -0.21 -0.02 -0.16 0.20 27 1 0.01 0.08 -0.09 -0.01 0.06 -0.08 -0.03 -0.14 0.19 28 1 0.00 0.21 -0.29 0.02 0.17 -0.23 -0.01 -0.14 0.23 29 1 0.02 0.07 -0.09 -0.00 0.07 -0.08 0.01 -0.15 0.19 30 1 0.00 0.18 -0.27 0.02 0.16 -0.23 0.00 -0.16 0.20 31 1 0.02 -0.02 -0.04 -0.20 0.13 0.35 -0.13 0.10 0.20 32 1 0.02 0.01 -0.02 -0.09 0.05 0.12 -0.11 0.10 0.19 33 1 0.02 -0.04 -0.06 -0.22 0.14 0.37 -0.12 0.08 0.24 34 1 0.02 0.00 -0.02 -0.08 0.06 0.12 -0.13 0.07 0.19 28 29 30 A A A Frequencies -- 722.7779 788.3056 788.3157 Red. masses -- 5.9351 1.8345 1.8346 Frc consts -- 1.8268 0.6717 0.6717 IR Inten -- 0.0094 25.9623 25.9687 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.09 0.02 0.00 0.01 0.01 0.00 0.01 2 6 -0.09 -0.14 0.00 -0.03 -0.00 0.03 0.04 -0.04 -0.07 3 6 -0.07 0.12 -0.09 -0.01 0.02 -0.02 -0.00 0.01 -0.00 4 6 -0.07 0.11 -0.09 -0.02 0.03 0.01 0.02 -0.02 -0.07 5 6 0.07 0.11 0.00 0.03 -0.01 -0.05 -0.06 0.05 0.12 6 6 0.13 -0.02 0.09 0.00 0.01 0.05 0.04 -0.02 -0.06 7 1 0.06 -0.10 0.01 0.04 -0.03 -0.03 -0.05 0.03 0.07 8 6 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 0.00 0.00 9 6 0.06 -0.11 0.00 -0.05 -0.02 -0.08 -0.06 -0.04 -0.10 10 6 -0.08 -0.10 0.09 0.03 0.03 0.03 0.02 0.01 0.07 11 6 -0.09 -0.11 0.09 0.01 0.02 -0.02 -0.01 -0.01 0.00 12 6 -0.07 0.15 0.00 0.04 -0.00 0.04 0.03 0.03 0.06 13 6 0.14 0.01 -0.09 -0.02 0.00 0.01 0.02 -0.00 -0.01 14 6 0.13 0.00 -0.09 0.01 0.01 0.06 0.04 0.01 0.05 15 1 0.06 0.09 -0.01 -0.06 -0.03 -0.05 -0.04 -0.02 -0.06 16 1 0.15 -0.20 -0.02 -0.18 -0.04 -0.24 -0.18 -0.11 -0.31 17 1 -0.08 0.15 -0.00 -0.10 -0.07 -0.17 -0.15 -0.06 -0.22 18 1 0.06 -0.25 0.01 -0.15 -0.04 -0.23 -0.19 -0.14 -0.32 19 1 -0.12 0.00 0.01 -0.02 -0.01 -0.04 -0.07 -0.03 -0.06 20 6 -0.13 0.01 0.00 -0.00 -0.09 0.12 0.01 0.01 -0.01 21 6 -0.05 0.12 0.09 -0.00 0.04 -0.07 0.01 -0.02 -0.01 22 6 -0.05 0.13 0.09 0.00 -0.00 0.00 0.01 -0.02 -0.02 23 6 0.17 -0.01 0.00 0.00 0.06 -0.07 -0.02 -0.01 0.01 24 6 -0.06 -0.12 -0.09 0.00 0.00 0.01 0.02 0.02 0.02 25 6 -0.06 -0.12 -0.09 0.01 0.04 -0.07 0.01 0.01 0.03 26 1 0.05 -0.10 -0.01 -0.00 -0.07 0.07 -0.00 0.03 -0.01 27 1 -0.25 -0.03 -0.02 -0.02 -0.27 0.39 0.05 0.05 -0.05 28 1 0.17 -0.01 -0.01 -0.01 -0.20 0.28 -0.02 0.02 -0.03 29 1 -0.24 0.07 0.01 -0.00 -0.28 0.39 0.05 0.01 -0.04 30 1 0.06 0.10 0.01 -0.01 -0.08 0.07 -0.00 -0.02 -0.01 31 1 -0.11 0.01 -0.01 0.00 -0.00 -0.03 -0.07 0.04 0.07 32 1 0.10 0.23 -0.02 0.10 -0.02 -0.15 -0.20 0.17 0.37 33 1 -0.09 -0.14 -0.00 0.06 -0.06 -0.11 -0.16 0.10 0.26 34 1 0.18 0.18 0.01 0.13 -0.03 -0.16 -0.20 0.15 0.36 31 32 33 A A A Frequencies -- 826.4306 859.1198 859.3125 Red. masses -- 2.9327 1.2454 1.2452 Frc consts -- 1.1801 0.5416 0.5417 IR Inten -- 18.3268 19.9401 19.9354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.02 0.04 2 6 -0.03 0.02 0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.02 -0.02 -0.04 4 6 -0.03 0.03 0.03 0.01 -0.00 -0.01 0.03 -0.02 -0.05 5 6 0.08 -0.05 -0.13 -0.00 0.00 0.01 0.00 0.00 -0.00 6 6 -0.04 0.02 0.03 -0.01 0.00 0.01 -0.03 0.02 0.05 7 1 -0.03 0.00 0.01 0.04 -0.03 -0.07 0.19 -0.13 -0.31 8 6 -0.00 -0.00 0.25 0.01 -0.01 -0.00 -0.01 -0.01 0.00 9 6 -0.09 -0.04 -0.13 -0.00 0.00 -0.00 0.00 0.00 0.01 10 6 0.03 0.03 0.03 -0.04 -0.02 -0.05 -0.01 -0.00 -0.02 11 6 0.00 0.01 -0.01 -0.03 -0.02 -0.04 -0.01 -0.00 -0.01 12 6 0.03 0.01 0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.01 -0.00 -0.01 0.03 0.01 0.04 0.01 0.00 0.01 14 6 0.04 0.01 0.03 0.04 0.02 0.05 0.01 0.01 0.01 15 1 0.03 -0.00 0.01 -0.22 -0.11 -0.34 -0.07 -0.03 -0.11 16 1 -0.15 -0.10 -0.26 -0.20 -0.10 -0.32 -0.06 -0.03 -0.09 17 1 -0.16 -0.08 -0.20 0.00 -0.00 -0.00 0.00 0.00 0.01 18 1 -0.17 -0.06 -0.26 0.20 0.10 0.31 0.07 0.04 0.10 19 1 0.02 0.03 0.01 0.22 0.11 0.34 0.07 0.03 0.11 20 6 0.01 0.10 -0.13 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.01 -0.04 0.03 -0.00 -0.03 0.04 0.00 0.03 -0.04 22 6 0.01 -0.01 -0.01 -0.00 -0.02 0.03 0.00 0.03 -0.03 23 6 -0.00 -0.03 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.01 -0.01 0.00 0.02 -0.03 -0.00 -0.02 0.03 25 6 -0.01 -0.04 0.03 0.00 0.03 -0.03 -0.00 -0.03 0.04 26 1 -0.02 -0.03 0.01 -0.01 -0.16 0.23 0.01 0.19 -0.25 27 1 -0.01 0.18 -0.26 -0.01 -0.15 0.20 0.01 0.17 -0.24 28 1 0.01 0.18 -0.20 0.00 0.00 -0.01 -0.00 0.00 -0.01 29 1 0.03 0.18 -0.26 0.01 0.16 -0.22 -0.01 -0.16 0.23 30 1 0.01 -0.03 0.01 0.01 0.17 -0.23 -0.01 -0.18 0.26 31 1 -0.02 0.03 0.01 -0.05 0.03 0.07 -0.19 0.12 0.31 32 1 0.16 -0.08 -0.26 -0.04 0.03 0.07 -0.17 0.11 0.29 33 1 0.15 -0.10 -0.20 -0.00 0.00 0.01 -0.00 -0.00 -0.00 34 1 0.14 -0.12 -0.26 0.03 -0.02 -0.06 0.18 -0.11 -0.29 34 35 36 A A A Frequencies -- 861.8009 929.0116 929.0576 Red. masses -- 1.2379 4.3132 4.3254 Frc consts -- 0.5417 2.1933 2.1997 IR Inten -- 0.1443 6.0047 6.0184 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 -0.14 -0.04 -0.08 -0.08 0.00 -0.03 2 6 -0.00 -0.00 0.00 0.03 -0.00 -0.02 -0.03 0.03 0.02 3 6 -0.02 0.02 0.03 0.04 -0.11 0.05 0.01 -0.11 0.07 4 6 -0.03 0.02 0.04 0.02 -0.04 0.05 0.08 -0.07 0.04 5 6 -0.00 -0.00 -0.00 0.08 0.12 0.03 0.06 0.09 -0.05 6 6 0.03 -0.02 -0.04 -0.10 0.05 -0.05 -0.02 -0.01 -0.04 7 1 -0.16 0.11 0.27 -0.08 -0.03 -0.20 -0.17 0.05 0.12 8 6 0.00 0.00 0.00 0.28 0.10 -0.00 -0.10 0.28 -0.00 9 6 -0.00 0.00 -0.00 0.01 -0.02 -0.06 -0.08 0.16 -0.01 10 6 -0.02 -0.01 -0.03 -0.04 -0.02 -0.01 -0.08 -0.06 0.06 11 6 -0.02 -0.01 -0.02 0.02 -0.01 0.02 -0.05 -0.15 0.09 12 6 -0.00 0.00 0.00 0.04 0.02 0.03 -0.00 0.02 0.00 13 6 0.02 0.01 0.02 -0.03 0.03 0.03 0.15 -0.04 -0.08 14 6 0.03 0.01 0.03 -0.06 -0.03 0.01 0.09 0.02 -0.06 15 1 -0.14 -0.07 -0.22 0.08 0.04 0.22 0.17 -0.01 -0.06 16 1 -0.13 -0.07 -0.20 -0.13 0.06 -0.12 0.15 -0.20 -0.06 17 1 -0.00 0.00 -0.00 -0.08 -0.04 -0.29 -0.01 0.01 -0.03 18 1 0.13 0.06 0.20 -0.04 -0.08 -0.13 0.06 -0.26 0.03 19 1 0.14 0.07 0.22 0.10 0.07 0.20 -0.07 -0.13 0.11 20 6 0.00 -0.00 0.00 0.17 -0.01 0.02 -0.07 0.00 0.05 21 6 0.00 0.03 -0.03 -0.02 0.06 0.06 0.00 -0.09 -0.02 22 6 -0.00 0.02 -0.03 -0.08 0.11 0.07 0.07 -0.05 -0.06 23 6 0.00 0.00 -0.00 0.02 0.02 -0.01 -0.00 0.04 -0.03 24 6 -0.00 -0.02 0.03 -0.12 -0.10 -0.09 0.02 0.04 0.01 25 6 -0.00 -0.03 0.03 -0.03 -0.11 -0.06 0.01 -0.02 0.03 26 1 0.01 0.17 -0.24 -0.08 -0.08 -0.17 0.05 0.15 -0.16 27 1 0.00 0.16 -0.22 -0.27 -0.07 0.01 0.02 -0.05 0.14 28 1 0.00 -0.00 0.00 0.01 -0.04 0.11 -0.01 -0.08 0.26 29 1 -0.02 -0.16 0.22 -0.20 0.03 0.09 0.17 -0.11 0.10 30 1 -0.01 -0.17 0.24 -0.07 0.17 -0.01 0.03 0.04 -0.23 31 1 0.16 -0.10 -0.27 0.10 -0.15 -0.06 -0.03 -0.04 0.22 32 1 0.15 -0.09 -0.25 -0.09 -0.12 0.11 -0.04 -0.23 -0.08 33 1 -0.00 -0.00 -0.00 -0.04 0.04 0.17 0.06 -0.03 -0.23 34 1 -0.14 0.10 0.25 -0.21 -0.16 0.04 -0.02 -0.09 -0.13 37 38 39 A A A Frequencies -- 973.5348 976.7176 976.9897 Red. masses -- 1.3991 1.4683 1.4654 Frc consts -- 0.7813 0.8253 0.8241 IR Inten -- 1.4690 1.3615 1.4012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 0.00 0.02 -0.01 0.00 0.01 2 6 -0.03 0.02 0.04 0.01 0.00 -0.01 -0.03 0.02 0.07 3 6 -0.00 0.00 0.01 -0.01 0.02 -0.02 -0.01 0.01 0.00 4 6 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.03 -0.02 -0.07 5 6 -0.02 0.01 0.03 -0.02 -0.04 -0.01 -0.02 0.01 0.05 6 6 0.03 -0.02 -0.04 0.01 -0.01 0.02 0.03 -0.02 -0.07 7 1 -0.15 0.10 0.26 0.07 -0.04 -0.06 -0.23 0.17 0.38 8 6 -0.00 -0.00 -0.04 -0.03 -0.04 0.00 0.03 -0.03 -0.00 9 6 0.02 0.01 0.03 0.03 -0.00 0.04 0.01 -0.04 -0.02 10 6 -0.03 -0.02 -0.05 -0.02 -0.01 -0.07 0.03 0.01 0.01 11 6 0.00 -0.00 0.01 0.01 0.02 -0.00 0.01 0.02 -0.02 12 6 0.03 0.02 0.05 0.03 0.02 0.06 -0.01 -0.00 -0.02 13 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.01 0.01 14 6 -0.03 -0.02 -0.05 -0.04 -0.02 -0.06 -0.00 -0.00 0.03 15 1 0.18 0.10 0.29 0.22 0.12 0.34 -0.11 -0.04 -0.10 16 1 -0.04 -0.01 -0.05 -0.04 -0.03 -0.05 -0.02 0.03 0.02 17 1 -0.16 -0.08 -0.27 -0.22 -0.11 -0.31 0.07 0.04 0.11 18 1 -0.03 -0.02 -0.05 -0.05 0.01 -0.05 0.02 0.04 0.02 19 1 0.18 0.09 0.29 0.24 0.12 0.33 -0.07 -0.02 -0.13 20 6 -0.00 -0.03 0.03 -0.03 0.02 -0.04 0.03 0.01 -0.03 21 6 0.00 0.04 -0.04 -0.00 -0.04 0.05 0.00 -0.01 0.05 22 6 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 23 6 -0.00 -0.03 0.04 0.01 0.03 -0.05 -0.00 0.02 -0.04 24 6 0.00 -0.00 0.01 0.02 0.02 0.01 -0.01 -0.01 -0.02 25 6 0.00 0.04 -0.04 -0.00 -0.02 0.06 -0.00 -0.04 0.04 26 1 -0.01 -0.19 0.27 0.01 0.24 -0.28 -0.01 0.16 -0.24 27 1 0.01 0.04 -0.05 0.04 -0.03 0.05 -0.02 -0.04 0.03 28 1 0.01 0.17 -0.26 -0.01 -0.21 0.27 -0.02 -0.16 0.21 29 1 -0.00 0.03 -0.05 0.00 -0.05 0.04 -0.04 -0.01 0.04 30 1 -0.01 -0.19 0.26 0.03 0.21 -0.30 0.01 0.19 -0.21 31 1 -0.15 0.10 0.25 0.04 -0.01 -0.09 -0.25 0.16 0.37 32 1 0.02 -0.02 -0.05 -0.01 0.04 0.01 0.05 -0.00 -0.06 33 1 0.13 -0.09 -0.25 -0.04 0.03 0.07 0.22 -0.15 -0.34 34 1 0.03 -0.01 -0.05 0.03 0.03 0.01 0.04 -0.04 -0.06 40 41 42 A A A Frequencies -- 1004.1395 1004.2320 1005.4450 Red. masses -- 1.4354 1.4379 1.4114 Frc consts -- 0.8527 0.8544 0.8406 IR Inten -- 13.0924 13.3114 0.1564 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.04 -0.02 -0.05 -0.03 0.02 0.05 2 6 -0.00 -0.01 0.00 -0.02 -0.02 -0.00 0.01 0.02 -0.00 3 6 -0.01 0.01 0.01 -0.04 0.03 0.05 0.03 -0.02 -0.05 4 6 0.01 -0.01 -0.01 0.06 -0.02 -0.03 -0.05 0.02 0.03 5 6 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 6 6 -0.01 0.01 0.00 -0.04 0.04 0.04 0.04 -0.04 -0.03 7 1 0.03 -0.01 -0.06 0.14 -0.09 -0.29 -0.13 0.09 0.26 8 6 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 10 6 -0.07 -0.02 -0.04 -0.02 -0.01 -0.02 -0.04 -0.01 -0.03 11 6 0.05 0.03 0.06 0.02 0.01 0.02 0.03 0.01 0.04 12 6 0.01 -0.03 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 13 6 -0.05 -0.02 -0.06 -0.01 -0.01 -0.02 -0.03 -0.01 -0.04 14 6 0.05 0.04 0.04 0.02 0.01 0.01 0.03 0.02 0.03 15 1 -0.17 -0.09 -0.32 -0.05 -0.02 -0.09 -0.11 -0.06 -0.20 16 1 0.22 0.11 0.36 0.07 0.02 0.10 0.14 0.06 0.22 17 1 0.02 -0.03 -0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.00 18 1 -0.22 -0.11 -0.35 -0.07 -0.03 -0.11 -0.13 -0.08 -0.22 19 1 0.17 0.08 0.32 0.06 0.03 0.11 0.11 0.05 0.20 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 21 6 -0.01 -0.04 0.03 0.01 0.05 -0.03 0.01 0.04 -0.03 22 6 -0.00 0.04 -0.04 -0.00 -0.04 0.05 -0.00 -0.03 0.04 23 6 0.02 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 0.00 24 6 -0.00 -0.03 0.04 0.01 0.04 -0.05 0.00 0.03 -0.04 25 6 -0.01 0.04 -0.02 0.01 -0.05 0.03 0.00 -0.04 0.03 26 1 -0.01 -0.11 0.20 0.01 0.15 -0.25 0.00 0.13 -0.22 27 1 0.02 0.16 -0.23 -0.01 -0.19 0.27 -0.02 -0.17 0.24 28 1 0.02 -0.01 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 29 1 -0.01 -0.16 0.24 0.00 0.18 -0.27 -0.00 0.17 -0.24 30 1 0.01 0.13 -0.22 -0.01 -0.14 0.24 -0.01 -0.14 0.22 31 1 -0.04 0.02 0.08 -0.14 0.09 0.29 0.13 -0.08 -0.26 32 1 0.05 -0.03 -0.08 0.18 -0.12 -0.32 -0.15 0.12 0.28 33 1 0.00 -0.01 0.01 -0.02 -0.02 -0.00 0.01 0.02 -0.00 34 1 -0.04 0.02 0.07 -0.18 0.12 0.32 0.17 -0.10 -0.28 43 44 45 A A A Frequencies -- 1015.0182 1015.0496 1015.3565 Red. masses -- 5.2131 5.1762 5.4409 Frc consts -- 3.1644 3.1422 3.3049 IR Inten -- 18.5158 18.2673 0.1039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.02 -0.06 -0.01 -0.07 0.02 0.01 0.03 2 6 0.04 0.06 -0.00 0.14 0.20 0.00 -0.12 -0.19 0.00 3 6 0.00 -0.02 0.02 0.01 -0.05 0.07 -0.00 0.02 -0.03 4 6 -0.06 -0.00 -0.04 -0.20 -0.01 -0.15 0.19 0.00 0.13 5 6 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 6 6 0.02 -0.06 0.05 0.07 -0.19 0.15 -0.07 0.18 -0.13 7 1 0.07 -0.08 -0.00 0.24 -0.22 0.02 -0.20 0.20 -0.04 8 6 -0.04 0.05 -0.00 0.05 0.04 0.00 -0.00 -0.00 0.00 9 6 -0.01 0.02 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 10 6 0.23 -0.04 -0.17 0.06 -0.01 -0.04 0.16 -0.02 -0.11 11 6 -0.02 -0.05 0.07 -0.01 -0.02 0.02 -0.00 -0.01 0.02 12 6 -0.12 0.25 0.00 -0.03 0.07 -0.00 -0.08 0.17 0.00 13 6 0.06 -0.02 -0.07 0.01 -0.00 -0.02 0.01 -0.01 -0.02 14 6 -0.11 -0.20 0.17 -0.03 -0.06 0.05 -0.08 -0.14 0.11 15 1 -0.28 -0.21 0.03 -0.08 -0.07 0.00 -0.18 -0.15 0.04 16 1 0.15 0.03 0.09 0.03 0.03 0.03 0.06 0.02 0.05 17 1 -0.13 0.25 0.00 -0.01 0.08 -0.01 -0.09 0.18 0.00 18 1 -0.12 -0.10 -0.09 -0.02 -0.04 -0.02 -0.05 -0.03 -0.05 19 1 0.35 0.10 -0.03 0.08 0.03 -0.02 0.23 0.06 -0.04 20 6 -0.02 0.00 0.01 0.02 -0.00 0.01 -0.01 0.00 -0.00 21 6 0.09 0.11 0.10 -0.11 -0.14 -0.14 -0.11 -0.13 -0.11 22 6 0.03 -0.03 -0.05 -0.02 0.03 0.05 -0.01 0.01 0.03 23 6 -0.18 0.01 0.00 0.21 -0.01 0.00 0.20 -0.01 -0.00 24 6 0.02 0.02 0.05 -0.04 -0.03 -0.05 -0.01 -0.01 -0.03 25 6 0.08 -0.13 -0.12 -0.09 0.15 0.12 -0.09 0.15 0.12 26 1 0.04 -0.24 -0.01 -0.03 0.27 0.03 -0.04 0.25 0.04 27 1 0.02 0.11 -0.07 -0.05 -0.11 0.07 -0.01 -0.07 0.06 28 1 -0.18 0.03 0.01 0.22 0.01 0.01 0.21 -0.01 -0.00 29 1 0.04 -0.10 0.06 -0.01 0.12 -0.08 -0.00 0.07 -0.06 30 1 0.05 0.22 0.02 -0.07 -0.28 -0.02 -0.07 -0.24 -0.04 31 1 -0.08 0.04 -0.01 -0.30 0.13 -0.02 0.27 -0.11 0.04 32 1 0.02 -0.05 -0.03 0.10 -0.11 -0.09 -0.06 0.06 0.07 33 1 0.02 0.08 -0.01 0.15 0.21 0.00 -0.13 -0.20 0.00 34 1 -0.04 0.03 0.03 -0.14 0.04 0.09 0.08 -0.04 -0.07 46 47 48 A A A Frequencies -- 1030.7294 1030.7815 1031.5529 Red. masses -- 1.3748 1.3744 1.3663 Frc consts -- 0.8606 0.8604 0.8566 IR Inten -- 1.0509 1.0501 0.0357 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.04 0.02 0.06 -0.03 0.02 0.04 2 6 0.00 0.01 0.00 0.05 -0.03 -0.08 0.03 -0.02 -0.06 3 6 -0.00 0.00 -0.01 -0.04 0.02 0.06 -0.03 0.02 0.04 4 6 -0.00 -0.00 0.00 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 -0.00 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.02 7 1 -0.00 -0.01 -0.00 -0.09 0.06 0.14 -0.07 0.04 0.11 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 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 11 6 0.04 0.02 0.05 -0.01 -0.00 -0.03 0.03 0.01 0.04 12 6 -0.05 -0.02 -0.07 0.02 0.02 0.04 -0.03 -0.02 -0.05 13 6 0.03 0.02 0.06 -0.02 -0.01 -0.02 0.03 0.01 0.04 14 6 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 15 1 0.09 0.04 0.13 -0.04 -0.03 -0.06 0.07 0.03 0.10 16 1 -0.20 -0.09 -0.29 0.09 0.04 0.15 -0.14 -0.06 -0.22 17 1 0.23 0.12 0.39 -0.12 -0.05 -0.19 0.18 0.09 0.28 18 1 -0.18 -0.10 -0.30 0.10 0.05 0.15 -0.14 -0.08 -0.22 19 1 0.09 0.04 0.13 -0.04 -0.03 -0.07 0.06 0.03 0.10 20 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.02 22 6 0.00 0.03 -0.05 -0.00 0.03 -0.03 -0.00 -0.03 0.04 23 6 0.00 -0.05 0.06 -0.01 -0.03 0.05 0.00 0.04 -0.06 24 6 0.00 0.04 -0.05 -0.00 0.02 -0.04 -0.00 -0.03 0.04 25 6 -0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.02 26 1 0.00 0.08 -0.11 0.01 0.07 -0.09 -0.01 -0.07 0.10 27 1 -0.02 -0.18 0.26 -0.01 -0.15 0.19 0.02 0.16 -0.23 28 1 0.02 0.23 -0.35 0.00 0.17 -0.25 -0.01 -0.21 0.29 29 1 -0.01 -0.20 0.26 -0.00 -0.13 0.19 0.00 0.16 -0.23 30 1 -0.00 0.09 -0.12 0.01 0.06 -0.08 -0.00 -0.08 0.10 31 1 0.01 -0.01 -0.01 -0.09 0.06 0.14 -0.07 0.05 0.11 32 1 -0.02 0.01 0.02 0.18 -0.13 -0.32 0.14 -0.10 -0.24 33 1 0.02 -0.00 -0.03 -0.23 0.16 0.41 -0.18 0.12 0.31 34 1 -0.00 -0.00 0.02 0.19 -0.12 -0.31 0.15 -0.09 -0.24 49 50 51 A A A Frequencies -- 1044.5009 1046.4633 1046.5336 Red. masses -- 2.3668 2.1366 2.1365 Frc consts -- 1.5213 1.3785 1.3787 IR Inten -- 0.0006 0.8631 0.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.07 0.07 -0.05 0.06 0.07 -0.04 0.05 2 6 0.05 0.07 0.00 0.06 0.08 0.00 0.04 0.07 -0.00 3 6 -0.07 0.07 -0.07 -0.07 0.06 -0.06 -0.06 0.04 -0.05 4 6 0.01 -0.04 0.02 0.00 -0.05 0.02 0.01 -0.04 0.02 5 6 -0.01 -0.02 -0.00 0.01 0.01 0.00 0.00 0.01 -0.01 6 6 -0.04 -0.01 -0.02 -0.04 -0.01 -0.03 -0.04 -0.01 -0.01 7 1 -0.20 -0.10 -0.07 -0.22 -0.11 -0.07 -0.18 -0.12 -0.08 8 6 -0.00 0.00 -0.00 0.03 0.01 0.00 -0.01 0.03 -0.00 9 6 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 10 6 0.01 0.04 -0.02 -0.00 0.01 0.00 -0.01 -0.06 0.03 11 6 -0.08 -0.05 0.07 -0.02 -0.02 0.02 0.10 0.06 -0.08 12 6 0.04 -0.07 -0.00 0.02 -0.02 -0.00 -0.06 0.12 -0.00 13 6 0.09 0.03 -0.07 0.01 0.01 -0.02 -0.11 -0.05 0.08 14 6 -0.04 0.01 0.02 -0.01 0.00 0.01 0.06 -0.03 -0.03 15 1 -0.18 0.12 0.07 -0.06 0.02 -0.00 0.27 -0.20 -0.11 16 1 0.10 0.23 -0.12 0.03 0.09 -0.02 -0.11 -0.35 0.17 17 1 0.04 -0.08 -0.00 0.02 -0.02 -0.03 -0.06 0.13 -0.01 18 1 -0.25 0.06 0.12 -0.05 0.01 0.05 0.35 -0.12 -0.17 19 1 0.01 0.21 -0.07 -0.02 0.07 -0.04 -0.01 -0.33 0.10 20 6 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 21 6 0.03 -0.03 -0.02 -0.04 0.04 0.02 0.01 -0.01 -0.01 22 6 -0.01 0.10 0.07 -0.00 -0.11 -0.08 0.00 0.03 0.03 23 6 -0.09 0.01 0.00 0.12 -0.01 -0.00 -0.04 0.01 0.00 24 6 -0.02 -0.10 -0.07 0.01 0.11 0.08 -0.01 -0.04 -0.02 25 6 0.03 0.03 0.02 -0.05 -0.03 -0.03 0.02 0.01 0.00 26 1 0.20 0.10 0.07 -0.28 -0.14 -0.09 0.11 0.03 0.05 27 1 0.16 -0.21 -0.13 -0.24 0.26 0.16 0.06 -0.07 -0.07 28 1 -0.10 0.01 0.00 0.14 -0.01 0.01 -0.04 0.01 0.03 29 1 0.19 0.19 0.13 -0.26 -0.22 -0.17 0.10 0.09 0.04 30 1 0.19 -0.12 -0.07 -0.27 0.16 0.11 0.07 -0.07 -0.01 31 1 -0.01 -0.23 0.07 -0.04 -0.25 0.09 -0.00 -0.21 0.05 32 1 -0.27 -0.04 -0.13 -0.26 -0.05 -0.14 -0.25 -0.05 -0.10 33 1 0.05 0.08 -0.00 0.07 0.09 0.02 0.04 0.08 -0.02 34 1 0.07 -0.26 0.13 0.05 -0.29 0.12 0.04 -0.21 0.12 52 53 54 A A A Frequencies -- 1116.1807 1120.1804 1120.2473 Red. masses -- 1.6399 1.6307 1.6314 Frc consts -- 1.2037 1.2056 1.2062 IR Inten -- 5.6705 7.5534 7.5235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 0.02 0.01 0.01 0.05 0.01 0.03 2 6 0.04 -0.03 0.03 -0.02 -0.00 -0.01 -0.05 0.04 -0.04 3 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.01 -0.06 0.03 4 6 -0.05 -0.04 -0.02 0.02 0.01 -0.00 0.07 0.05 0.02 5 6 0.03 -0.02 0.03 -0.03 -0.03 -0.00 -0.04 0.03 -0.02 6 6 0.01 0.06 -0.02 -0.00 -0.01 0.01 -0.02 -0.09 0.02 7 1 0.19 0.18 0.06 -0.01 -0.03 -0.01 -0.29 -0.25 -0.07 8 6 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.01 0.00 9 6 -0.03 -0.02 0.03 0.05 -0.01 -0.02 -0.02 -0.04 0.01 10 6 0.05 -0.04 -0.02 -0.05 0.05 0.01 0.04 -0.04 -0.01 11 6 0.01 0.04 -0.02 -0.01 -0.03 0.02 0.01 0.05 -0.02 12 6 -0.04 -0.02 0.03 0.05 0.02 -0.03 -0.03 -0.03 0.03 13 6 0.04 -0.01 -0.02 -0.05 0.02 0.02 0.03 -0.01 -0.02 14 6 -0.00 0.06 -0.02 0.00 -0.07 0.02 -0.00 0.06 -0.01 15 1 -0.17 0.21 0.06 0.17 -0.20 -0.05 -0.19 0.20 0.05 16 1 0.04 -0.15 0.01 -0.05 0.18 -0.01 0.03 -0.10 0.01 17 1 -0.25 -0.12 0.20 0.27 0.13 -0.21 -0.22 -0.12 0.18 18 1 -0.10 0.13 0.01 0.08 -0.11 -0.01 -0.10 0.13 0.01 19 1 0.06 -0.26 0.06 -0.06 0.32 -0.06 0.05 -0.20 0.04 20 6 0.00 0.03 0.03 -0.01 0.05 0.02 0.04 0.02 0.01 21 6 -0.06 -0.02 -0.02 -0.08 -0.03 -0.02 -0.03 -0.01 -0.00 22 6 0.03 -0.03 -0.02 0.04 -0.04 -0.03 0.00 -0.01 -0.01 23 6 0.00 0.05 0.03 0.00 0.06 0.04 0.01 0.02 0.02 24 6 -0.03 -0.03 -0.02 -0.04 -0.03 -0.03 -0.03 -0.02 -0.01 25 6 0.06 -0.03 -0.02 0.08 -0.04 -0.02 0.03 -0.01 -0.01 26 1 0.26 0.04 0.06 0.36 0.08 0.07 0.09 0.00 0.02 27 1 -0.16 0.04 0.01 -0.18 0.04 0.02 -0.10 0.03 0.01 28 1 0.02 0.28 0.20 0.02 0.37 0.26 0.02 0.13 0.09 29 1 0.16 0.02 0.01 0.21 0.02 0.02 0.04 0.00 0.01 30 1 -0.26 0.07 0.06 -0.33 0.10 0.06 -0.16 0.07 0.03 31 1 -0.10 -0.25 0.06 0.02 0.11 -0.02 0.12 0.35 -0.07 32 1 0.11 0.11 0.01 -0.00 -0.00 -0.00 -0.15 -0.16 -0.02 33 1 0.23 -0.15 0.20 -0.06 0.03 -0.05 -0.32 0.22 -0.27 34 1 -0.06 -0.15 0.01 0.03 0.07 -0.00 0.08 0.19 -0.02 55 56 57 A A A Frequencies -- 1196.6176 1196.6298 1198.2893 Red. masses -- 1.1270 1.1271 1.1153 Frc consts -- 0.9508 0.9509 0.9436 IR Inten -- 5.0663 5.1202 1.3598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.01 0.04 -0.01 0.00 0.03 -0.01 2 6 -0.00 0.00 -0.00 0.04 -0.03 0.03 0.03 -0.02 0.02 3 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 4 6 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 7 1 0.02 0.01 0.00 -0.11 -0.08 -0.04 -0.08 -0.05 -0.03 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 11 6 -0.03 0.02 0.01 -0.02 0.02 0.01 0.02 -0.02 -0.01 12 6 0.03 0.02 -0.03 0.02 0.01 -0.02 -0.03 -0.01 0.02 13 6 0.00 -0.03 0.01 -0.00 -0.02 0.01 -0.00 0.03 -0.01 14 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.09 0.08 0.03 -0.06 0.05 0.03 0.07 -0.06 -0.03 16 1 0.00 -0.32 0.09 0.00 -0.23 0.07 -0.00 0.28 -0.08 17 1 0.31 0.16 -0.24 0.24 0.12 -0.18 -0.28 -0.14 0.22 18 1 -0.25 0.19 0.09 -0.19 0.15 0.07 0.22 -0.17 -0.08 19 1 0.01 -0.11 0.04 0.01 -0.09 0.03 -0.00 0.09 -0.03 20 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 21 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 22 6 -0.03 -0.01 -0.01 0.01 0.01 0.00 -0.02 -0.01 -0.01 23 6 0.00 0.04 0.03 -0.00 -0.02 -0.01 0.00 0.03 0.02 24 6 0.03 -0.02 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 25 6 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 26 1 -0.12 -0.04 -0.04 0.06 0.02 0.02 -0.09 -0.03 -0.03 27 1 0.31 -0.18 -0.10 -0.14 0.08 0.05 0.24 -0.14 -0.08 28 1 0.03 0.40 0.28 -0.01 -0.17 -0.12 0.02 0.31 0.21 29 1 -0.34 -0.14 -0.10 0.14 0.06 0.04 -0.25 -0.10 -0.08 30 1 0.12 -0.06 -0.04 -0.04 0.02 0.02 0.08 -0.04 -0.03 31 1 -0.00 -0.01 0.01 0.03 0.14 -0.04 0.02 0.09 -0.03 32 1 0.03 0.02 0.01 -0.34 -0.20 -0.11 -0.24 -0.14 -0.08 33 1 -0.04 0.03 -0.03 0.36 -0.24 0.30 0.26 -0.17 0.22 34 1 -0.01 -0.05 0.02 0.05 0.38 -0.11 0.04 0.28 -0.08 58 59 60 A A A Frequencies -- 1205.6003 1212.8416 1212.9813 Red. masses -- 2.7064 1.1575 1.1576 Frc consts -- 2.3176 1.0032 1.0035 IR Inten -- 0.0057 69.3692 69.3081 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 -0.00 -0.01 0.00 -0.01 -0.04 0.01 2 6 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 3 6 -0.01 0.05 -0.03 -0.01 -0.00 -0.00 -0.03 -0.02 -0.01 4 6 0.00 0.00 -0.01 0.00 0.01 -0.00 0.02 0.04 -0.01 5 6 -0.12 -0.17 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.03 0.01 7 1 0.31 0.17 0.09 0.05 0.03 0.02 0.34 0.21 0.11 8 6 -0.00 -0.00 -0.00 0.02 -0.01 0.00 0.01 0.02 0.00 9 6 -0.09 0.19 0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.01 10 6 0.00 -0.00 0.01 0.01 -0.04 0.01 -0.01 0.03 -0.01 11 6 -0.02 -0.05 0.03 -0.02 0.02 0.01 0.02 -0.02 -0.01 12 6 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.05 -0.01 -0.03 -0.00 0.03 -0.01 0.00 -0.03 0.01 14 6 0.00 -0.00 -0.01 0.02 -0.03 -0.01 -0.02 0.02 0.01 15 1 0.30 -0.21 -0.09 0.23 -0.19 -0.09 -0.20 0.17 0.08 16 1 0.05 -0.01 -0.03 -0.01 0.29 -0.09 0.00 -0.24 0.07 17 1 -0.01 0.02 -0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 18 1 -0.03 -0.05 0.03 -0.22 0.18 0.08 0.20 -0.15 -0.07 19 1 -0.01 -0.36 0.09 0.01 -0.32 0.09 -0.01 0.24 -0.07 20 6 0.21 -0.01 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.01 21 6 -0.00 0.00 0.01 0.04 -0.01 -0.01 0.02 -0.01 -0.01 22 6 -0.03 0.04 0.03 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 23 6 0.03 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.04 -0.04 -0.03 -0.03 0.02 0.01 -0.01 0.01 0.00 25 6 -0.00 -0.00 -0.01 0.04 0.01 0.01 0.01 0.00 0.00 26 1 -0.33 -0.15 -0.09 0.36 0.13 0.11 0.12 0.04 0.04 27 1 -0.04 -0.04 -0.03 -0.31 0.17 0.10 -0.12 0.07 0.04 28 1 0.02 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.02 -0.01 29 1 -0.02 0.05 0.04 -0.33 -0.13 -0.11 -0.12 -0.05 -0.04 30 1 -0.31 0.19 0.09 0.33 -0.17 -0.11 0.13 -0.07 -0.04 31 1 0.03 0.35 -0.09 0.01 0.08 -0.02 0.07 0.39 -0.11 32 1 -0.01 0.05 -0.03 -0.05 -0.03 -0.02 -0.32 -0.19 -0.11 33 1 -0.01 -0.02 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.00 34 1 0.05 0.01 0.03 -0.01 -0.07 0.02 -0.05 -0.37 0.11 61 62 63 A A A Frequencies -- 1221.3618 1316.0351 1316.1165 Red. masses -- 1.3210 3.6000 3.6000 Frc consts -- 1.1610 3.6736 3.6740 IR Inten -- 0.0015 123.5466 122.3802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.03 0.03 0.01 -0.01 0.08 -0.03 2 6 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.04 -0.03 0.03 3 6 -0.02 -0.03 -0.00 -0.02 0.03 -0.02 -0.07 -0.04 -0.03 4 6 0.01 0.04 -0.01 -0.00 -0.02 -0.00 -0.01 0.09 -0.04 5 6 0.03 0.05 0.00 -0.05 -0.16 0.03 0.17 -0.07 0.13 6 6 0.03 0.02 0.01 -0.05 -0.02 -0.01 -0.07 -0.02 -0.04 7 1 0.19 0.13 0.07 0.02 -0.00 -0.03 -0.31 -0.16 -0.12 8 6 0.00 0.00 -0.00 0.11 0.11 0.00 0.11 -0.11 0.01 9 6 0.03 -0.05 -0.00 0.21 0.05 -0.14 0.00 0.18 -0.06 10 6 0.01 -0.04 0.01 -0.03 -0.09 0.05 -0.01 0.00 0.01 11 6 -0.02 0.04 0.00 -0.07 0.06 0.03 -0.04 -0.02 0.03 12 6 -0.00 0.00 -0.00 0.05 0.02 -0.04 0.02 0.01 -0.01 13 6 -0.02 0.04 -0.00 -0.02 -0.08 0.04 0.03 -0.05 -0.00 14 6 0.03 -0.03 -0.01 -0.07 0.03 0.04 -0.06 0.03 0.02 15 1 0.17 -0.15 -0.07 -0.32 0.21 0.13 -0.04 0.04 0.05 16 1 -0.02 0.31 -0.08 -0.03 0.26 -0.06 0.03 -0.08 0.01 17 1 -0.00 0.00 -0.00 -0.09 -0.04 0.08 -0.03 -0.02 0.03 18 1 -0.24 0.21 0.08 0.12 -0.10 -0.05 0.17 -0.18 -0.05 19 1 0.02 -0.22 0.07 -0.02 -0.33 0.13 -0.02 -0.23 0.05 20 6 -0.06 0.00 0.00 -0.10 0.16 0.10 -0.13 -0.15 -0.11 21 6 -0.04 0.01 0.01 0.03 -0.03 -0.03 -0.07 0.07 0.04 22 6 0.04 -0.00 0.00 -0.04 -0.05 -0.03 0.08 0.01 0.01 23 6 0.00 -0.00 -0.00 0.00 0.04 0.03 -0.00 -0.04 -0.03 24 6 0.04 -0.00 -0.00 0.07 -0.02 -0.01 -0.03 0.06 0.04 25 6 -0.04 -0.01 -0.01 -0.07 -0.05 -0.04 0.03 0.03 0.03 26 1 -0.21 -0.07 -0.07 -0.18 -0.08 -0.10 0.31 0.16 0.10 27 1 0.28 -0.14 -0.08 -0.02 0.03 0.02 0.27 -0.11 -0.06 28 1 0.00 -0.00 -0.00 -0.00 -0.08 -0.06 0.01 0.07 0.06 29 1 0.30 0.10 0.08 0.26 0.07 0.06 -0.03 -0.03 -0.02 30 1 -0.20 0.10 0.07 0.27 -0.18 -0.10 -0.19 0.11 0.10 31 1 0.05 0.22 -0.07 0.00 0.16 -0.03 0.03 0.30 -0.12 32 1 -0.26 -0.18 -0.08 0.16 0.14 0.04 0.13 0.08 0.04 33 1 -0.00 -0.00 -0.00 -0.02 0.02 -0.02 -0.08 0.05 -0.08 34 1 -0.06 -0.31 0.08 0.05 0.12 -0.02 -0.05 -0.22 0.06 64 65 66 A A A Frequencies -- 1316.5129 1363.1776 1363.2487 Red. masses -- 3.2019 2.9077 2.9015 Frc consts -- 3.2697 3.1834 3.1770 IR Inten -- 1.5640 40.2089 39.7404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.03 0.03 0.08 -0.01 0.01 -0.05 0.02 2 6 0.04 -0.03 0.03 0.09 -0.06 0.07 -0.05 0.04 -0.04 3 6 -0.07 -0.03 -0.03 -0.07 -0.04 -0.03 0.04 0.05 0.00 4 6 -0.02 0.07 -0.04 0.03 0.11 -0.02 -0.02 -0.09 0.02 5 6 0.15 -0.10 0.14 0.01 -0.07 0.01 -0.07 -0.06 -0.01 6 6 -0.07 -0.01 -0.04 -0.11 -0.08 -0.03 0.04 0.04 0.01 7 1 -0.31 -0.14 -0.11 0.36 0.19 0.12 -0.14 -0.07 -0.05 8 6 0.01 -0.01 -0.05 -0.06 0.13 -0.00 0.13 0.06 -0.00 9 6 -0.14 -0.05 0.11 0.04 -0.09 0.00 -0.04 -0.02 0.02 10 6 0.02 0.06 -0.03 -0.00 -0.02 0.01 -0.02 0.14 -0.03 11 6 0.05 -0.04 -0.02 0.01 0.02 -0.01 0.07 -0.07 -0.02 12 6 -0.03 -0.02 0.03 -0.00 0.00 0.00 -0.11 -0.05 0.08 13 6 0.01 0.06 -0.02 -0.02 0.01 0.01 -0.01 0.10 -0.02 14 6 0.06 -0.01 -0.03 0.02 -0.01 -0.01 0.10 -0.10 -0.03 15 1 0.25 -0.15 -0.09 -0.07 0.05 0.02 -0.35 0.24 0.13 16 1 0.01 -0.18 0.04 -0.02 0.11 -0.02 -0.01 0.08 -0.01 17 1 0.03 0.02 -0.02 0.00 0.01 -0.00 0.23 0.12 -0.19 18 1 -0.11 0.09 0.04 -0.07 0.08 0.02 0.06 -0.05 -0.01 19 1 0.03 0.27 -0.09 -0.00 0.07 -0.02 -0.02 -0.43 0.13 20 6 -0.01 0.15 0.12 0.05 -0.04 -0.01 -0.09 -0.02 -0.01 21 6 0.03 -0.05 -0.03 -0.11 0.04 0.02 -0.08 0.04 0.02 22 6 -0.06 -0.03 -0.02 0.08 0.03 0.03 0.06 0.00 0.00 23 6 0.00 0.04 0.03 -0.01 -0.11 -0.07 -0.00 -0.06 -0.04 24 6 0.06 -0.04 -0.02 -0.09 0.03 0.02 -0.03 0.03 0.02 25 6 -0.04 -0.05 -0.03 0.13 0.04 0.03 0.05 0.01 0.01 26 1 -0.24 -0.13 -0.09 -0.38 -0.17 -0.12 -0.12 -0.06 -0.05 27 1 -0.13 0.07 0.04 -0.12 0.05 0.02 0.06 -0.01 -0.01 28 1 -0.00 -0.04 -0.02 0.01 0.23 0.16 0.01 0.13 0.09 29 1 0.17 0.06 0.04 0.01 0.01 0.00 0.13 0.03 0.02 30 1 0.24 -0.17 -0.09 0.28 -0.18 -0.11 0.24 -0.14 -0.08 31 1 0.01 0.34 -0.11 -0.02 -0.32 0.10 0.03 0.29 -0.08 32 1 0.16 0.11 0.05 -0.01 -0.00 -0.00 0.10 0.09 0.02 33 1 -0.04 0.03 -0.04 -0.18 0.13 -0.16 0.12 -0.07 0.10 34 1 -0.03 -0.19 0.05 0.03 0.12 -0.02 0.02 0.05 -0.01 67 68 69 A A A Frequencies -- 1369.6556 1380.1350 1380.1836 Red. masses -- 1.8659 2.1820 2.1738 Frc consts -- 2.0624 2.4488 2.4397 IR Inten -- 11.5102 248.7422 248.1471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 0.03 0.00 0.01 0.00 -0.04 0.02 2 6 -0.06 0.04 -0.05 0.00 0.01 -0.00 0.02 -0.01 0.02 3 6 0.03 0.03 0.01 -0.01 0.02 -0.02 0.04 0.02 0.02 4 6 -0.03 -0.08 0.02 0.00 -0.04 0.01 0.02 0.04 -0.01 5 6 0.00 0.00 0.00 -0.07 -0.11 0.00 -0.08 0.05 -0.03 6 6 0.07 0.06 0.02 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 7 1 -0.28 -0.15 -0.11 0.10 0.06 0.02 0.31 0.18 0.13 8 6 0.00 -0.00 -0.00 0.12 0.19 0.00 0.18 -0.12 0.00 9 6 -0.00 0.00 0.00 -0.04 -0.10 0.03 -0.09 0.08 0.02 10 6 0.01 -0.08 0.02 0.01 -0.05 0.01 0.01 0.01 -0.00 11 6 -0.03 0.03 0.01 0.04 -0.00 -0.02 0.01 -0.03 0.00 12 6 0.06 0.03 -0.05 0.02 0.01 -0.02 0.01 0.00 -0.01 13 6 0.01 -0.04 0.01 -0.01 0.04 -0.01 0.03 0.02 -0.02 14 6 -0.06 0.06 0.02 -0.00 0.02 0.00 -0.04 0.03 0.01 15 1 0.26 -0.19 -0.11 0.19 -0.15 -0.10 0.22 -0.17 -0.08 16 1 0.01 -0.13 0.03 -0.01 -0.17 0.05 0.03 -0.27 0.06 17 1 -0.17 -0.08 0.13 -0.16 -0.07 0.12 -0.09 -0.06 0.07 18 1 -0.09 0.08 0.03 -0.24 0.22 0.08 -0.03 -0.01 0.02 19 1 0.00 0.32 -0.11 -0.00 0.36 -0.12 -0.00 0.08 -0.05 20 6 -0.00 0.00 0.00 -0.07 -0.07 -0.03 -0.11 0.05 0.02 21 6 -0.08 0.03 0.02 0.02 0.00 -0.00 -0.04 0.03 0.01 22 6 0.04 0.01 0.01 0.04 0.01 0.01 -0.00 -0.03 -0.02 23 6 -0.00 -0.07 -0.05 0.00 0.02 0.02 0.01 -0.01 -0.01 24 6 -0.04 0.01 0.01 -0.02 0.03 0.02 0.03 0.01 0.01 25 6 0.08 0.02 0.02 -0.05 -0.01 -0.01 -0.01 -0.02 -0.00 26 1 -0.29 -0.13 -0.11 0.34 0.14 0.12 -0.07 -0.03 -0.04 27 1 -0.11 0.05 0.03 0.29 -0.14 -0.08 0.00 0.02 0.01 28 1 0.01 0.19 0.13 -0.01 -0.18 -0.13 0.02 0.10 0.07 29 1 0.12 0.04 0.03 -0.16 -0.07 -0.06 0.26 0.07 0.06 30 1 0.27 -0.16 -0.11 -0.22 0.12 0.10 0.24 -0.13 -0.08 31 1 0.03 0.31 -0.11 0.01 0.12 -0.02 -0.05 -0.35 0.13 32 1 0.10 0.07 0.03 0.12 0.10 0.03 -0.24 -0.15 -0.08 33 1 0.16 -0.10 0.13 0.01 0.01 0.00 -0.17 0.12 -0.15 34 1 -0.02 -0.12 0.03 0.05 0.14 -0.02 0.05 0.29 -0.08 70 71 72 A A A Frequencies -- 1473.3069 1483.4857 1483.5185 Red. masses -- 2.1430 2.3088 2.3090 Frc consts -- 2.7407 2.9937 2.9940 IR Inten -- 16.3258 84.6283 84.5941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.01 0.05 0.12 -0.01 -0.01 0.00 -0.01 2 6 0.02 -0.02 0.02 -0.04 0.03 -0.04 -0.00 -0.01 0.00 3 6 0.07 0.07 0.01 -0.09 -0.10 -0.01 0.02 0.00 0.01 4 6 -0.05 -0.02 -0.02 0.08 0.03 0.03 -0.01 0.01 -0.01 5 6 0.05 -0.04 0.04 -0.10 0.07 -0.07 0.02 0.01 0.00 6 6 -0.00 0.06 -0.02 0.01 -0.08 0.03 0.01 0.01 0.00 7 1 -0.05 0.04 -0.04 0.11 -0.03 0.08 -0.05 -0.03 -0.02 8 6 -0.00 0.00 -0.02 0.06 -0.05 -0.00 -0.05 -0.06 -0.00 9 6 -0.06 -0.03 0.04 -0.06 -0.01 0.03 0.09 0.06 -0.06 10 6 0.05 -0.02 -0.02 0.04 -0.00 -0.02 -0.06 0.04 0.03 11 6 -0.06 0.08 0.01 -0.04 0.05 0.01 0.06 -0.09 -0.01 12 6 -0.02 -0.01 0.02 -0.02 -0.02 0.02 0.04 0.02 -0.03 13 6 0.02 -0.10 0.01 0.02 -0.05 0.00 -0.03 0.11 -0.02 14 6 0.01 0.06 -0.02 -0.01 0.04 -0.01 -0.02 -0.07 0.03 15 1 0.06 0.03 -0.04 0.09 -0.03 -0.05 -0.08 -0.03 0.06 16 1 0.02 0.28 -0.11 0.02 0.12 -0.05 -0.03 -0.36 0.14 17 1 0.23 0.12 -0.19 0.16 0.07 -0.12 -0.30 -0.15 0.24 18 1 0.24 -0.15 -0.11 0.18 -0.13 -0.08 -0.26 0.15 0.13 19 1 0.06 0.03 -0.04 0.04 -0.01 -0.02 -0.07 -0.10 0.08 20 6 0.00 0.06 0.04 -0.01 0.07 0.04 0.02 0.10 0.05 21 6 -0.05 -0.03 -0.02 -0.05 -0.02 -0.01 -0.05 -0.05 -0.03 22 6 0.10 0.01 0.01 0.07 -0.00 0.00 0.11 0.02 0.02 23 6 0.00 0.03 0.02 0.01 0.03 0.02 -0.00 0.04 0.03 24 6 -0.09 0.03 0.01 -0.07 0.02 0.01 -0.10 0.02 0.01 25 6 0.04 -0.04 -0.02 0.03 -0.04 -0.02 0.06 -0.04 -0.02 26 1 -0.00 -0.07 -0.04 0.02 -0.05 -0.03 -0.07 -0.10 -0.07 27 1 0.24 -0.16 -0.11 0.21 -0.14 -0.09 0.22 -0.17 -0.12 28 1 -0.02 -0.26 -0.19 -0.00 -0.20 -0.15 -0.03 -0.31 -0.22 29 1 -0.25 -0.13 -0.11 -0.13 -0.08 -0.07 -0.31 -0.16 -0.13 30 1 -0.01 -0.07 -0.04 0.06 -0.08 -0.05 -0.00 -0.08 -0.06 31 1 -0.06 0.04 -0.04 0.07 -0.09 0.08 -0.02 -0.05 0.01 32 1 -0.26 -0.12 -0.11 0.34 0.15 0.15 -0.07 -0.05 -0.02 33 1 -0.22 0.14 -0.19 0.31 -0.21 0.27 -0.02 0.00 -0.01 34 1 0.01 0.28 -0.11 -0.01 -0.37 0.15 -0.02 -0.04 0.01 73 74 75 A A A Frequencies -- 1517.1467 1517.2406 1520.2165 Red. masses -- 2.0972 2.0968 2.0295 Frc consts -- 2.8441 2.8439 2.7635 IR Inten -- 50.7810 50.6312 0.0085 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.01 -0.06 0.03 -0.01 0.07 -0.03 2 6 0.03 0.04 0.00 0.02 0.04 -0.00 -0.03 -0.04 -0.00 3 6 -0.06 -0.01 -0.03 -0.07 -0.02 -0.03 0.07 0.02 0.03 4 6 -0.00 -0.06 0.03 0.01 -0.07 0.04 -0.01 0.06 -0.03 5 6 0.06 0.06 0.00 0.04 0.08 -0.00 -0.04 -0.07 -0.00 6 6 -0.06 -0.01 -0.03 -0.06 -0.03 -0.03 0.06 0.01 0.03 7 1 0.20 0.16 0.07 0.24 0.17 0.09 -0.20 -0.16 -0.07 8 6 -0.07 -0.01 -0.00 0.01 -0.07 0.00 0.00 -0.00 0.00 9 6 0.03 -0.03 -0.00 -0.05 0.11 -0.00 -0.04 0.07 -0.00 10 6 -0.00 0.03 -0.01 -0.02 -0.09 0.04 -0.02 -0.06 0.03 11 6 -0.02 0.00 0.01 0.08 -0.03 -0.04 0.07 -0.03 -0.03 12 6 0.01 -0.01 -0.00 -0.03 0.06 -0.00 -0.02 0.05 -0.00 13 6 0.01 0.03 -0.01 -0.03 -0.08 0.04 -0.02 -0.07 0.03 14 6 -0.03 0.00 0.02 0.08 -0.04 -0.04 0.06 -0.02 -0.03 15 1 0.07 -0.08 -0.03 -0.27 0.26 0.11 -0.19 0.19 0.07 16 1 0.01 -0.12 0.03 -0.04 0.32 -0.07 -0.03 0.27 -0.07 17 1 -0.01 -0.03 0.01 -0.04 0.07 0.00 -0.03 0.06 0.00 18 1 0.05 -0.06 -0.01 -0.24 0.23 0.08 -0.20 0.18 0.07 19 1 0.01 -0.12 0.04 -0.05 0.37 -0.10 -0.04 0.26 -0.07 20 6 0.12 -0.00 0.00 -0.03 0.02 0.00 0.08 -0.00 0.00 21 6 -0.07 0.06 0.04 0.01 -0.02 -0.01 -0.04 0.04 0.03 22 6 -0.06 -0.06 -0.04 0.02 0.01 0.01 -0.06 -0.04 -0.03 23 6 0.06 -0.00 0.00 -0.02 0.01 0.00 0.05 -0.00 -0.00 24 6 -0.06 0.07 0.04 0.01 -0.01 -0.01 -0.05 0.05 0.03 25 6 -0.07 -0.05 -0.04 0.02 0.01 0.01 -0.05 -0.04 -0.03 26 1 0.37 0.10 0.11 -0.09 -0.04 -0.03 0.25 0.06 0.07 27 1 0.32 -0.14 -0.08 -0.06 0.02 0.01 0.24 -0.11 -0.06 28 1 0.08 -0.01 -0.00 -0.02 -0.02 -0.01 0.06 -0.00 0.00 29 1 0.32 0.09 0.08 -0.10 -0.03 -0.03 0.25 0.08 0.06 30 1 0.36 -0.16 -0.11 -0.08 0.02 0.02 0.24 -0.10 -0.07 31 1 0.06 0.27 -0.08 0.07 0.27 -0.08 -0.07 -0.25 0.07 32 1 0.17 0.13 0.05 0.22 0.16 0.06 -0.22 -0.16 -0.06 33 1 0.02 0.05 -0.01 0.04 0.04 0.01 -0.03 -0.05 0.00 34 1 0.06 0.24 -0.06 0.06 0.24 -0.05 -0.06 -0.26 0.07 76 77 78 A A A Frequencies -- 1592.0442 1593.8730 1593.8830 Red. masses -- 3.9918 4.1751 4.1748 Frc consts -- 5.9611 6.2492 6.2488 IR Inten -- 1.1785 4.4098 4.3765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.06 0.02 -0.02 0.02 -0.09 0.07 -0.09 2 6 0.13 -0.09 0.11 -0.03 0.03 -0.03 0.19 -0.12 0.16 3 6 -0.08 0.04 -0.06 0.01 -0.02 0.01 -0.11 0.05 -0.09 4 6 0.02 -0.09 0.04 -0.00 0.03 -0.01 0.03 -0.13 0.07 5 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 -0.11 0.07 -0.08 6 6 0.09 0.02 0.04 -0.02 0.00 -0.01 0.13 0.02 0.07 7 1 -0.15 -0.13 -0.04 0.04 0.04 0.01 -0.20 -0.18 -0.06 8 6 -0.00 0.00 0.01 0.01 0.03 -0.00 0.03 -0.01 0.00 9 6 0.07 0.03 -0.05 -0.09 -0.05 0.06 -0.08 -0.03 0.05 10 6 -0.03 -0.09 0.04 0.03 0.10 -0.05 0.03 0.08 -0.04 11 6 0.08 0.03 -0.06 -0.08 -0.04 0.07 -0.08 -0.02 0.06 12 6 -0.15 -0.07 0.11 0.15 0.08 -0.12 0.13 0.06 -0.10 13 6 0.07 0.05 -0.06 -0.08 -0.06 0.07 -0.07 -0.04 0.06 14 6 -0.09 0.03 0.04 0.09 -0.03 -0.05 0.08 -0.03 -0.04 15 1 0.13 -0.15 -0.04 -0.13 0.16 0.04 -0.11 0.13 0.04 16 1 0.09 -0.07 -0.03 -0.09 0.09 0.03 -0.08 0.05 0.03 17 1 0.27 0.13 -0.21 -0.29 -0.14 0.22 -0.24 -0.13 0.19 18 1 -0.00 0.11 -0.03 -0.01 -0.12 0.04 0.02 -0.11 0.02 19 1 -0.04 0.19 -0.04 0.04 -0.20 0.04 0.04 -0.17 0.03 20 6 -0.00 -0.08 -0.05 -0.01 -0.13 -0.07 -0.00 0.04 0.03 21 6 -0.06 0.07 0.04 -0.08 0.10 0.06 0.03 -0.03 -0.02 22 6 -0.01 -0.09 -0.06 -0.02 -0.11 -0.08 -0.00 0.04 0.03 23 6 0.01 0.16 0.11 0.02 0.21 0.15 0.00 -0.07 -0.05 24 6 0.00 -0.09 -0.06 0.00 -0.11 -0.08 -0.01 0.04 0.03 25 6 0.07 0.06 0.04 0.09 0.08 0.06 -0.03 -0.03 -0.02 26 1 -0.19 -0.04 -0.04 -0.25 -0.04 -0.05 0.09 0.01 0.01 27 1 -0.10 -0.04 -0.03 -0.14 -0.06 -0.04 0.06 0.01 0.01 28 1 -0.02 -0.30 -0.21 -0.02 -0.40 -0.28 0.01 0.14 0.10 29 1 0.10 -0.05 -0.03 0.14 -0.07 -0.04 -0.03 0.03 0.02 30 1 0.19 -0.06 -0.04 0.25 -0.07 -0.05 -0.08 0.03 0.02 31 1 0.06 0.19 -0.04 -0.01 -0.05 0.01 0.09 0.25 -0.05 32 1 0.01 0.11 -0.03 0.01 -0.02 0.01 0.03 0.16 -0.04 33 1 -0.25 0.17 -0.21 0.07 -0.04 0.06 -0.35 0.23 -0.29 34 1 -0.09 -0.05 -0.03 0.03 0.04 0.00 -0.13 -0.08 -0.04 79 80 81 A A A Frequencies -- 1622.5799 1622.6355 1635.9493 Red. masses -- 4.9497 4.9511 5.2535 Frc consts -- 7.6780 7.6805 8.2839 IR Inten -- 242.7873 242.9436 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.21 -0.03 0.04 0.08 -0.01 0.06 0.15 -0.02 2 6 -0.06 -0.10 0.00 -0.03 -0.04 -0.01 -0.04 -0.07 0.00 3 6 0.16 0.15 0.03 0.07 0.07 0.02 0.12 0.12 0.02 4 6 -0.09 -0.18 0.03 -0.04 -0.07 0.01 -0.06 -0.15 0.02 5 6 0.05 0.08 -0.00 0.03 0.03 0.01 0.06 0.09 -0.00 6 6 -0.13 -0.15 -0.02 -0.06 -0.06 -0.01 -0.11 -0.12 -0.02 7 1 0.22 0.06 0.12 0.10 0.03 0.05 0.19 0.07 0.09 8 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 -0.01 0.01 0.01 -0.04 0.09 -0.00 0.05 -0.10 0.00 10 6 0.01 -0.02 0.00 0.07 -0.20 0.03 -0.05 0.16 -0.02 11 6 -0.02 0.02 0.01 -0.15 0.19 0.03 0.10 -0.13 -0.02 12 6 0.01 -0.01 -0.01 0.05 -0.11 0.00 -0.04 0.07 0.00 13 6 -0.01 0.02 -0.00 -0.06 0.23 -0.03 0.04 -0.16 0.02 14 6 0.02 -0.02 -0.01 0.12 -0.18 -0.03 -0.10 0.13 0.02 15 1 -0.04 0.02 0.01 -0.23 0.10 0.12 0.18 -0.09 -0.10 16 1 -0.01 -0.03 0.02 -0.05 -0.31 0.14 0.04 0.19 -0.09 17 1 -0.00 -0.02 0.01 0.06 -0.13 -0.00 -0.04 0.08 0.00 18 1 0.04 -0.02 -0.02 0.28 -0.14 -0.14 -0.18 0.08 0.09 19 1 0.01 0.02 -0.02 0.06 0.25 -0.12 -0.03 -0.20 0.10 20 6 0.08 -0.01 -0.01 -0.06 -0.00 -0.01 -0.11 0.01 0.00 21 6 -0.17 0.04 0.02 0.13 -0.02 -0.01 0.16 -0.04 -0.02 22 6 0.19 0.03 0.02 -0.15 -0.03 -0.02 -0.16 -0.02 -0.02 23 6 -0.10 0.01 0.00 0.07 0.00 0.01 0.08 -0.01 -0.00 24 6 0.19 -0.06 -0.03 -0.14 0.04 0.02 -0.16 0.04 0.02 25 6 -0.17 -0.01 -0.02 0.13 0.01 0.02 0.16 0.02 0.02 26 1 0.16 0.12 0.10 -0.13 -0.09 -0.07 -0.17 -0.11 -0.09 27 1 -0.20 0.16 0.11 0.14 -0.12 -0.09 0.15 -0.13 -0.09 28 1 -0.11 -0.00 -0.00 0.08 -0.02 -0.01 0.09 -0.01 0.00 29 1 -0.21 -0.14 -0.11 0.17 0.10 0.08 0.16 0.11 0.09 30 1 0.15 -0.14 -0.10 -0.10 0.10 0.08 -0.16 0.13 0.10 31 1 -0.03 0.24 -0.12 -0.01 0.09 -0.05 -0.01 0.20 -0.09 32 1 -0.27 -0.10 -0.13 -0.12 -0.05 -0.05 -0.19 -0.06 -0.09 33 1 -0.08 -0.11 -0.00 -0.02 -0.05 0.01 -0.05 -0.08 -0.00 34 1 0.01 -0.30 0.13 0.01 -0.12 0.06 0.02 -0.20 0.09 82 83 84 A A A Frequencies -- 3181.1256 3181.1394 3181.1857 Red. masses -- 1.0880 1.0880 1.0879 Frc consts -- 6.4867 6.4868 6.4868 IR Inten -- 0.0538 0.0509 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.01 0.03 0.00 0.01 2 6 -0.00 -0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.04 0.00 3 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.01 4 6 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -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 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 7 1 -0.00 0.00 -0.00 0.04 -0.09 0.06 0.04 -0.10 0.07 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 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 11 6 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 12 6 -0.02 0.04 -0.00 0.02 -0.03 -0.00 -0.01 0.03 0.00 13 6 0.02 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 -0.01 14 6 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 15 1 0.05 0.09 -0.06 -0.04 -0.08 0.05 0.03 0.06 -0.04 16 1 -0.26 0.04 0.16 0.22 -0.04 -0.14 -0.19 0.03 0.11 17 1 0.21 -0.42 -0.00 -0.18 0.36 0.00 0.16 -0.31 -0.00 18 1 0.12 0.23 -0.16 -0.10 -0.20 0.13 0.09 0.17 -0.11 19 1 -0.10 0.02 0.06 0.08 -0.01 -0.05 -0.07 0.01 0.04 20 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 22 6 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 23 6 -0.05 0.00 -0.00 -0.03 0.00 0.00 0.03 -0.00 0.00 24 6 0.02 0.02 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 25 6 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 26 1 -0.06 0.10 0.07 -0.04 0.06 0.04 0.03 -0.05 -0.04 27 1 -0.19 -0.23 -0.18 -0.12 -0.15 -0.11 0.11 0.14 0.11 28 1 0.53 -0.03 0.00 0.35 -0.02 0.00 -0.32 0.02 -0.00 29 1 -0.16 0.25 0.17 -0.11 0.17 0.12 0.10 -0.15 -0.11 30 1 -0.07 -0.08 -0.07 -0.05 -0.06 -0.05 0.04 0.05 0.04 31 1 -0.01 -0.00 -0.00 -0.10 -0.00 -0.06 -0.11 -0.00 -0.07 32 1 0.00 -0.01 0.01 0.09 -0.25 0.16 0.10 -0.28 0.18 33 1 0.01 0.01 -0.00 0.26 0.39 -0.00 0.30 0.45 -0.00 34 1 -0.00 -0.00 -0.00 -0.26 -0.01 -0.16 -0.30 -0.01 -0.18 85 86 87 A A A Frequencies -- 3189.6519 3190.1420 3190.1532 Red. masses -- 1.0890 1.0892 1.0892 Frc consts -- 6.5275 6.5308 6.5308 IR Inten -- 0.1407 0.1098 0.1101 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.01 0.00 0.01 -0.04 -0.00 -0.02 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.03 -0.02 4 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.02 -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 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.02 0.01 7 1 0.06 -0.17 0.11 0.03 -0.07 0.05 -0.08 0.22 -0.14 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 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 11 6 -0.01 -0.02 0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.01 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.03 0.00 0.02 -0.03 0.00 0.02 -0.02 0.00 0.01 14 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 15 1 -0.09 -0.17 0.11 -0.09 -0.17 0.12 -0.07 -0.12 0.09 16 1 0.30 -0.05 -0.18 0.31 -0.05 -0.19 0.28 -0.05 -0.17 17 1 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 18 1 0.14 0.27 -0.18 0.15 0.28 -0.19 0.13 0.25 -0.17 19 1 -0.19 0.03 0.11 -0.16 0.02 0.10 -0.17 0.03 0.11 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.00 -0.00 -0.00 22 6 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.01 0.01 0.01 23 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.02 0.02 0.02 -0.02 -0.03 -0.02 0.01 0.01 0.01 25 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.00 26 1 -0.10 0.16 0.12 0.12 -0.19 -0.14 -0.05 0.07 0.05 27 1 -0.19 -0.23 -0.18 0.26 0.32 0.24 -0.08 -0.09 -0.07 28 1 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.00 0.00 29 1 0.16 -0.25 -0.18 -0.22 0.35 0.25 0.06 -0.10 -0.07 30 1 0.12 0.14 0.11 -0.15 -0.18 -0.14 0.03 0.03 0.03 31 1 0.18 0.01 0.11 0.03 0.00 0.02 -0.24 -0.01 -0.15 32 1 -0.10 0.27 -0.17 -0.03 0.09 -0.06 0.15 -0.40 0.26 33 1 0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 34 1 -0.28 -0.01 -0.17 -0.10 -0.00 -0.06 0.43 0.02 0.25 88 89 90 A A A Frequencies -- 3195.4025 3195.4448 3196.1016 Red. masses -- 1.0921 1.0921 1.0923 Frc consts -- 6.5698 6.5700 6.5738 IR Inten -- 1.0058 1.0070 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.02 0.00 -0.01 0.02 -0.00 0.01 2 6 -0.00 -0.01 -0.00 -0.02 -0.04 0.00 0.02 0.03 -0.00 3 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 4 6 -0.00 0.00 -0.00 -0.03 0.00 -0.02 0.02 -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 -0.01 0.00 0.01 -0.02 0.02 -0.01 0.02 -0.01 7 1 -0.02 0.06 -0.04 -0.11 0.29 -0.19 0.08 -0.21 0.14 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 0.03 -0.00 -0.02 0.01 -0.00 -0.01 0.02 -0.00 -0.01 11 6 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 12 6 0.02 -0.04 0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.00 13 6 0.02 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 14 6 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.02 0.01 15 1 0.15 0.27 -0.19 0.06 0.11 -0.07 0.10 0.18 -0.13 16 1 -0.20 0.03 0.12 -0.04 0.01 0.02 -0.16 0.02 0.10 17 1 -0.21 0.42 0.00 -0.08 0.16 0.00 -0.16 0.32 0.00 18 1 0.09 0.16 -0.11 0.05 0.09 -0.06 0.08 0.14 -0.10 19 1 -0.31 0.05 0.19 -0.11 0.02 0.07 -0.21 0.03 0.13 20 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 22 6 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.01 23 6 0.03 -0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 -0.00 24 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 25 6 0.01 -0.02 -0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 26 1 -0.13 0.21 0.15 0.11 -0.18 -0.13 0.11 -0.18 -0.13 27 1 -0.08 -0.10 -0.08 0.10 0.13 0.10 0.10 0.12 0.09 28 1 -0.37 0.02 -0.00 0.34 -0.02 -0.00 0.35 -0.02 0.00 29 1 -0.09 0.15 0.11 0.06 -0.10 -0.07 0.09 -0.14 -0.10 30 1 -0.15 -0.19 -0.15 0.14 0.18 0.14 0.13 0.16 0.13 31 1 0.05 0.00 0.03 0.32 0.01 0.19 -0.23 -0.01 -0.14 32 1 -0.03 0.07 -0.04 -0.07 0.18 -0.11 0.06 -0.16 0.10 33 1 0.05 0.08 0.00 0.26 0.40 -0.00 -0.21 -0.32 0.00 34 1 0.00 -0.00 0.00 0.21 0.00 0.12 -0.17 -0.00 -0.10 91 92 93 A A A Frequencies -- 3202.9858 3203.9471 3203.9789 Red. masses -- 1.0941 1.0938 1.0939 Frc consts -- 6.6133 6.6156 6.6160 IR Inten -- 0.6288 0.1950 0.1682 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 -0.00 -0.01 2 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.01 0.02 -0.01 4 6 0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.04 -0.00 -0.02 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.04 -0.02 7 1 -0.10 0.26 -0.17 -0.02 0.05 -0.03 0.15 -0.40 0.26 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 -0.03 0.01 0.02 -0.03 0.01 0.02 -0.02 0.00 0.01 11 6 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 13 6 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 14 6 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.01 -0.01 0.01 15 1 0.14 0.27 -0.18 0.18 0.34 -0.23 0.07 0.13 -0.09 16 1 0.19 -0.03 -0.11 0.24 -0.04 -0.14 0.05 -0.01 -0.03 17 1 -0.00 0.00 0.00 0.02 -0.04 0.00 -0.03 0.06 0.00 18 1 0.09 0.17 -0.11 0.07 0.14 -0.09 0.08 0.16 -0.11 19 1 0.30 -0.05 -0.19 0.32 -0.05 -0.20 0.25 -0.04 -0.15 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.02 0.02 0.02 -0.02 -0.03 -0.02 0.01 0.01 0.01 22 6 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 24 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 25 6 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.01 0.02 0.01 26 1 0.16 -0.26 -0.18 -0.19 0.30 0.21 0.13 -0.21 -0.15 27 1 -0.12 -0.15 -0.12 0.12 0.14 0.11 -0.11 -0.14 -0.11 28 1 -0.01 0.00 0.00 -0.03 -0.00 -0.00 -0.07 0.01 0.00 29 1 0.10 -0.15 -0.11 -0.13 0.20 0.14 0.02 -0.03 -0.02 30 1 -0.19 -0.23 -0.18 0.25 0.30 0.24 -0.09 -0.10 -0.08 31 1 -0.28 -0.01 -0.17 0.05 0.00 0.03 0.43 0.02 0.26 32 1 -0.06 0.16 -0.10 0.03 -0.07 0.04 0.09 -0.23 0.15 33 1 0.00 -0.00 0.00 -0.04 -0.06 0.00 -0.00 -0.00 -0.00 34 1 -0.18 -0.01 -0.10 -0.08 -0.00 -0.05 0.24 0.01 0.14 94 95 96 A A A Frequencies -- 3205.8842 3205.9087 3206.7289 Red. masses -- 1.0969 1.0969 1.0969 Frc consts -- 6.6423 6.6426 6.6455 IR Inten -- 1.3876 1.3581 0.0018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.03 0.00 0.02 0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.02 -0.00 0.01 0.01 -0.00 3 6 -0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.01 4 6 -0.02 -0.00 -0.01 -0.03 -0.00 -0.02 -0.02 -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 -0.00 0.01 -0.03 0.02 0.01 -0.02 0.01 7 1 0.00 -0.01 0.01 -0.12 0.33 -0.21 -0.10 0.26 -0.17 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 0.03 -0.01 -0.02 0.02 -0.00 -0.01 -0.02 0.00 0.01 11 6 0.01 0.02 -0.02 0.01 0.01 -0.01 -0.01 -0.02 0.01 12 6 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 13 6 -0.03 0.00 0.02 -0.00 0.00 0.00 0.02 -0.00 -0.01 14 6 -0.01 -0.03 0.02 -0.00 -0.00 0.00 0.01 0.02 -0.01 15 1 0.17 0.31 -0.21 0.00 0.00 -0.00 -0.12 -0.23 0.15 16 1 0.30 -0.05 -0.18 0.04 -0.01 -0.03 -0.20 0.03 0.12 17 1 0.11 -0.23 0.00 0.03 -0.07 -0.00 -0.07 0.15 0.00 18 1 -0.13 -0.25 0.17 -0.06 -0.11 0.08 0.09 0.18 -0.12 19 1 -0.31 0.05 0.19 -0.19 0.03 0.11 0.25 -0.04 -0.15 20 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 0.02 0.02 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.01 22 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 23 6 -0.02 0.00 -0.00 0.02 -0.00 -0.00 -0.02 0.00 -0.00 24 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.01 25 6 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.01 -0.02 -0.01 26 1 -0.08 0.13 0.10 0.16 -0.26 -0.19 -0.13 0.21 0.15 27 1 0.11 0.13 0.10 -0.16 -0.19 -0.15 0.13 0.15 0.12 28 1 0.18 -0.01 0.00 -0.19 0.01 0.00 0.16 -0.01 0.00 29 1 0.13 -0.21 -0.15 -0.10 0.16 0.12 0.11 -0.18 -0.12 30 1 -0.20 -0.24 -0.19 0.12 0.15 0.12 -0.17 -0.21 -0.16 31 1 0.18 0.01 0.11 0.29 0.01 0.18 0.27 0.01 0.16 32 1 0.04 -0.11 0.07 0.10 -0.25 0.16 0.08 -0.20 0.13 33 1 -0.04 -0.05 -0.00 -0.14 -0.20 0.00 -0.10 -0.15 0.00 34 1 -0.03 -0.00 -0.02 -0.30 -0.01 -0.18 -0.22 -0.01 -0.13 ------------------- - 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 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 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 243.11738 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4515.161920 4515.431019 8406.709975 X 0.999126 0.041792 0.000000 Y -0.041792 0.999126 -0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01918 0.01918 0.01030 Rotational constants (GHZ): 0.39971 0.39968 0.21468 Zero-point vibrational energy 733817.0 (Joules/Mol) 175.38648 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.79 84.67 112.01 112.26 112.86 (Kelvin) 160.13 331.20 331.36 356.63 408.99 469.63 469.75 594.72 594.89 620.23 627.21 689.91 690.01 900.30 900.32 900.39 917.95 918.00 973.63 1008.69 1009.23 1033.14 1039.92 1134.20 1134.21 1189.05 1236.08 1236.36 1239.94 1336.64 1336.71 1400.70 1405.28 1405.67 1444.73 1444.87 1446.61 1460.38 1460.43 1460.87 1482.99 1483.06 1484.17 1502.80 1505.63 1505.73 1605.94 1611.69 1611.79 1721.67 1721.68 1724.07 1734.59 1745.01 1745.21 1757.27 1893.48 1893.60 1894.17 1961.31 1961.41 1970.63 1985.71 1985.78 2119.76 2134.41 2134.45 2182.84 2182.97 2187.25 2290.60 2293.23 2293.24 2334.53 2334.61 2353.77 4576.93 4576.95 4577.02 4589.20 4589.90 4589.92 4597.47 4597.53 4598.48 4608.38 4609.77 4609.81 4612.55 4612.59 4613.77 Zero-point correction= 0.279496 (Hartree/Particle) Thermal correction to Energy= 0.293998 Thermal correction to Enthalpy= 0.294942 Thermal correction to Gibbs Free Energy= 0.237261 Sum of electronic and zero-point Energies= -732.735537 Sum of electronic and thermal Energies= -732.721036 Sum of electronic and thermal Enthalpies= -732.720091 Sum of electronic and thermal Free Energies= -732.777772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 184.487 59.198 121.400 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.366 Rotational 0.889 2.981 33.505 Vibrational 182.709 53.237 45.529 Vibration 1 0.596 1.974 4.516 Vibration 2 0.596 1.974 4.496 Vibration 3 0.599 1.964 3.944 Vibration 4 0.599 1.964 3.940 Vibration 5 0.600 1.964 3.929 Vibration 6 0.607 1.940 3.246 Vibration 7 0.652 1.795 1.877 Vibration 8 0.652 1.795 1.877 Vibration 9 0.661 1.766 1.746 Vibration 10 0.683 1.703 1.508 Vibration 11 0.710 1.623 1.278 Vibration 12 0.710 1.623 1.277 Vibration 13 0.777 1.441 0.915 Vibration 14 0.777 1.441 0.914 Vibration 15 0.792 1.403 0.855 Vibration 16 0.796 1.392 0.839 Vibration 17 0.836 1.295 0.711 Vibration 18 0.836 1.295 0.711 Q Log10(Q) Ln(Q) Total Bot 0.736920-109 -109.132580 -251.287051 Total V=0 0.267060D+20 19.426608 44.731418 Vib (Bot) 0.105535-123 -123.976603 -285.466677 Vib (Bot) 1 0.354644D+01 0.549792 1.265944 Vib (Bot) 2 0.350967D+01 0.545266 1.255521 Vib (Bot) 3 0.264615D+01 0.422615 0.973106 Vib (Bot) 4 0.264038D+01 0.421666 0.970923 Vib (Bot) 5 0.262600D+01 0.419294 0.965460 Vib (Bot) 6 0.183975D+01 0.264759 0.609629 Vib (Bot) 7 0.855544D+00 -0.067758 -0.156018 Vib (Bot) 8 0.855092D+00 -0.067987 -0.156546 Vib (Bot) 9 0.788192D+00 -0.103368 -0.238014 Vib (Bot) 10 0.674820D+00 -0.170812 -0.393309 Vib (Bot) 11 0.573689D+00 -0.241324 -0.555668 Vib (Bot) 12 0.573507D+00 -0.241461 -0.555985 Vib (Bot) 13 0.426947D+00 -0.369626 -0.851094 Vib (Bot) 14 0.426784D+00 -0.369792 -0.851476 Vib (Bot) 15 0.403851D+00 -0.393778 -0.906708 Vib (Bot) 16 0.397832D+00 -0.400300 -0.921726 Vib (Bot) 17 0.348931D+00 -0.457260 -1.052881 Vib (Bot) 18 0.348861D+00 -0.457347 -1.053081 Vib (V=0) 0.382459D+05 4.582585 10.551793 Vib (V=0) 1 0.408151D+01 0.610821 1.406467 Vib (V=0) 2 0.404510D+01 0.606930 1.397507 Vib (V=0) 3 0.319297D+01 0.504196 1.160953 Vib (V=0) 4 0.318730D+01 0.503423 1.159175 Vib (V=0) 5 0.317317D+01 0.501494 1.154732 Vib (V=0) 6 0.240648D+01 0.381383 0.878166 Vib (V=0) 7 0.149094D+01 0.173459 0.399404 Vib (V=0) 8 0.149055D+01 0.173346 0.399143 Vib (V=0) 9 0.143341D+01 0.156369 0.360053 Vib (V=0) 10 0.133987D+01 0.127063 0.292573 Vib (V=0) 11 0.126100D+01 0.100715 0.231904 Vib (V=0) 12 0.126086D+01 0.100667 0.231795 Vib (V=0) 13 0.115748D+01 0.063515 0.146248 Vib (V=0) 14 0.115738D+01 0.063475 0.146156 Vib (V=0) 15 0.114273D+01 0.057942 0.133416 Vib (V=0) 16 0.113896D+01 0.056509 0.130116 Vib (V=0) 17 0.110972D+01 0.045212 0.104104 Vib (V=0) 18 0.110968D+01 0.045196 0.104068 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.148997D+09 8.173178 18.819438 Rotational 0.468646D+07 6.670845 15.360188 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008386 -0.000003649 -0.000009051 2 6 -0.000004575 0.000001170 0.000001328 3 6 0.000008599 -0.000005277 -0.000011337 4 6 -0.000017703 0.000009857 0.000024491 5 6 -0.000001271 0.000008020 -0.000013788 6 6 -0.000030447 -0.000008635 0.000022132 7 1 -0.000000426 -0.000000914 0.000002022 8 6 -0.000007587 -0.000003385 0.000011111 9 6 -0.000008692 -0.000012821 -0.000030761 10 6 0.000016929 0.000017272 0.000004070 11 6 0.000001324 -0.000004314 -0.000010726 12 6 -0.000007807 -0.000004271 0.000005306 13 6 0.000001331 -0.000003055 -0.000007031 14 6 0.000005064 0.000008512 0.000009051 15 1 0.000007722 0.000002832 0.000003548 16 1 -0.000001617 -0.000002827 0.000001373 17 1 0.000001079 0.000003186 0.000000066 18 1 -0.000000777 -0.000001208 -0.000000244 19 1 -0.000001094 0.000001839 0.000009639 20 6 0.000032268 0.000016393 0.000011793 21 6 -0.000010995 -0.000013610 -0.000007332 22 6 0.000005274 0.000010738 -0.000001251 23 6 -0.000007295 0.000001243 0.000005000 24 6 0.000003233 0.000005856 -0.000004136 25 6 0.000000702 -0.000020524 -0.000012190 26 1 0.000003853 -0.000002716 -0.000002747 27 1 0.000000317 0.000003287 0.000001213 28 1 0.000001186 -0.000003034 -0.000002520 29 1 -0.000001850 0.000001487 -0.000000341 30 1 -0.000000418 0.000002692 0.000000819 31 1 0.000007550 -0.000004443 -0.000002817 32 1 -0.000000875 -0.000001058 0.000001432 33 1 -0.000000622 -0.000000230 0.000001363 34 1 -0.000000766 0.000001586 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032268 RMS 0.000009226 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035902 RMS 0.000006665 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 --- 0.01084 0.01100 0.01385 0.01389 0.01471 Eigenvalues --- 0.01588 0.01695 0.01695 0.01712 0.01767 Eigenvalues --- 0.01773 0.02267 0.02288 0.02328 0.02328 Eigenvalues --- 0.02410 0.02412 0.02544 0.02697 0.02700 Eigenvalues --- 0.02703 0.02767 0.02768 0.02787 0.02799 Eigenvalues --- 0.02801 0.02848 0.02881 0.02881 0.03149 Eigenvalues --- 0.04691 0.11118 0.11119 0.11128 0.11635 Eigenvalues --- 0.11638 0.11773 0.12024 0.12027 0.12057 Eigenvalues --- 0.12549 0.12549 0.12555 0.12833 0.12836 Eigenvalues --- 0.12847 0.18281 0.18291 0.18883 0.19494 Eigenvalues --- 0.19496 0.19556 0.19556 0.19562 0.19687 Eigenvalues --- 0.19692 0.19962 0.20328 0.26544 0.26560 Eigenvalues --- 0.28271 0.29028 0.29040 0.33977 0.33994 Eigenvalues --- 0.35266 0.35800 0.35801 0.35808 0.35875 Eigenvalues --- 0.35876 0.36022 0.36022 0.36024 0.36031 Eigenvalues --- 0.36161 0.36259 0.36261 0.36858 0.36865 Eigenvalues --- 0.36913 0.41119 0.41128 0.41136 0.42986 Eigenvalues --- 0.42992 0.43969 0.44503 0.44513 0.44773 Eigenvalues --- 0.45399 0.45410 0.45490 0.50609 0.50610 Eigenvalues --- 0.50670 Angle between quadratic step and forces= 58.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045054 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63589 -0.00000 0.00000 -0.00001 -0.00001 2.63588 R2 2.61231 -0.00001 0.00000 -0.00003 -0.00003 2.61228 R3 2.04564 -0.00000 0.00000 -0.00000 -0.00000 2.04564 R4 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R5 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R6 2.61230 -0.00001 0.00000 -0.00002 -0.00002 2.61228 R7 2.04564 0.00000 0.00000 0.00000 0.00000 2.04564 R8 2.67369 0.00001 0.00000 0.00004 0.00004 2.67373 R9 2.04403 0.00000 0.00000 0.00001 0.00001 2.04404 R10 2.67369 0.00002 0.00000 0.00004 0.00004 2.67373 R11 2.73168 0.00004 0.00000 0.00008 0.00008 2.73176 R12 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 R13 2.73162 0.00002 0.00000 0.00007 0.00007 2.73170 R14 2.73165 0.00002 0.00000 0.00004 0.00004 2.73169 R15 2.67375 -0.00000 0.00000 -0.00001 -0.00001 2.67374 R16 2.67378 -0.00001 0.00000 -0.00004 -0.00004 2.67374 R17 2.61226 0.00001 0.00000 0.00002 0.00002 2.61228 R18 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R19 2.63589 0.00000 0.00000 0.00001 0.00001 2.63590 R20 2.04564 0.00000 0.00000 -0.00000 -0.00000 2.04564 R21 2.63589 -0.00000 0.00000 -0.00001 -0.00001 2.63588 R22 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R23 2.61227 0.00000 0.00000 0.00001 0.00001 2.61228 R24 2.04564 -0.00000 0.00000 -0.00000 -0.00000 2.04564 R25 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04403 R26 2.67376 -0.00001 0.00000 0.00000 0.00000 2.67377 R27 2.67376 0.00000 0.00000 0.00001 0.00001 2.67377 R28 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R29 2.04404 -0.00000 0.00000 -0.00001 -0.00001 2.04403 R30 2.63589 -0.00000 0.00000 -0.00001 -0.00001 2.63588 R31 2.04564 -0.00000 0.00000 -0.00000 -0.00000 2.04564 R32 2.63588 0.00000 0.00000 0.00001 0.00001 2.63589 R33 2.04700 0.00000 0.00000 0.00000 0.00000 2.04701 R34 2.61228 -0.00000 0.00000 -0.00001 -0.00001 2.61228 R35 2.04564 0.00000 0.00000 0.00000 0.00000 2.04564 R36 2.04404 0.00000 0.00000 -0.00001 -0.00001 2.04403 A1 2.09468 -0.00000 0.00000 -0.00001 -0.00001 2.09467 A2 2.09574 -0.00000 0.00000 0.00000 0.00000 2.09575 A3 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A4 2.10160 -0.00000 0.00000 -0.00002 -0.00002 2.10158 A5 2.09079 0.00000 0.00000 0.00002 0.00002 2.09081 A6 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A7 2.09468 0.00001 0.00000 0.00004 0.00004 2.09471 A8 2.09573 -0.00001 0.00000 -0.00003 -0.00003 2.09570 A9 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A10 2.10314 0.00000 0.00000 0.00001 0.00001 2.10314 A11 2.09168 0.00001 0.00000 0.00005 0.00005 2.09173 A12 2.08678 -0.00001 0.00000 -0.00005 -0.00005 2.08673 A13 2.06854 -0.00002 0.00000 -0.00006 -0.00006 2.06848 A14 2.10729 -0.00000 0.00000 0.00005 0.00005 2.10733 A15 2.10735 0.00002 0.00000 0.00002 0.00002 2.10737 A16 2.10313 0.00001 0.00000 0.00005 0.00005 2.10318 A17 2.09171 -0.00001 0.00000 -0.00002 -0.00002 2.09168 A18 2.08677 -0.00000 0.00000 -0.00003 -0.00003 2.08674 A19 2.09436 0.00002 0.00000 -0.00004 -0.00004 2.09432 A20 2.09434 0.00001 0.00000 0.00007 0.00007 2.09441 A21 2.09449 -0.00003 0.00000 -0.00003 -0.00003 2.09446 A22 2.10740 -0.00001 0.00000 0.00003 0.00003 2.10743 A23 2.10733 -0.00000 0.00000 -0.00008 -0.00008 2.10725 A24 2.06845 0.00001 0.00000 0.00004 0.00004 2.06850 A25 2.10318 -0.00000 0.00000 -0.00002 -0.00002 2.10316 A26 2.08678 -0.00001 0.00000 -0.00006 -0.00006 2.08672 A27 2.09165 0.00001 0.00000 0.00007 0.00007 2.09173 A28 2.09469 -0.00001 0.00000 -0.00002 -0.00002 2.09467 A29 2.09276 0.00000 0.00000 0.00002 0.00002 2.09278 A30 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A31 2.10158 0.00000 0.00000 0.00003 0.00003 2.10161 A32 2.09080 -0.00000 0.00000 -0.00001 -0.00001 2.09079 A33 2.09081 -0.00000 0.00000 -0.00002 -0.00002 2.09079 A34 2.09469 -0.00000 0.00000 -0.00001 -0.00001 2.09468 A35 2.09571 0.00000 0.00000 0.00001 0.00001 2.09572 A36 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A37 2.10317 -0.00000 0.00000 -0.00002 -0.00002 2.10315 A38 2.08676 -0.00000 0.00000 -0.00004 -0.00004 2.08672 A39 2.09167 0.00001 0.00000 0.00006 0.00006 2.09173 A40 2.10741 -0.00001 0.00000 -0.00004 -0.00004 2.10736 A41 2.10734 0.00000 0.00000 0.00004 0.00004 2.10737 A42 2.06844 0.00001 0.00000 0.00001 0.00001 2.06845 A43 2.10320 -0.00001 0.00000 -0.00002 -0.00002 2.10319 A44 2.08676 0.00000 0.00000 0.00002 0.00002 2.08677 A45 2.09164 0.00000 0.00000 0.00001 0.00001 2.09165 A46 2.09468 0.00000 0.00000 0.00001 0.00001 2.09469 A47 2.09277 -0.00000 0.00000 -0.00002 -0.00002 2.09275 A48 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A49 2.10157 0.00000 0.00000 0.00001 0.00001 2.10158 A50 2.09081 -0.00000 0.00000 -0.00001 -0.00001 2.09080 A51 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A52 2.09471 -0.00001 0.00000 -0.00002 -0.00002 2.09469 A53 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A54 2.09275 0.00000 0.00000 0.00001 0.00001 2.09277 A55 2.10317 -0.00000 0.00000 0.00001 0.00001 2.10317 A56 2.08673 0.00000 0.00000 0.00003 0.00003 2.08676 A57 2.09172 -0.00000 0.00000 -0.00004 -0.00004 2.09168 D1 -0.01534 -0.00000 0.00000 0.00001 0.00001 -0.01533 D2 3.12620 0.00000 0.00000 0.00004 0.00004 3.12624 D3 3.12052 -0.00000 0.00000 0.00001 0.00001 3.12053 D4 -0.02113 0.00000 0.00000 0.00004 0.00004 -0.02109 D5 0.03067 -0.00000 0.00000 -0.00006 -0.00006 0.03062 D6 3.11164 -0.00000 0.00000 -0.00003 -0.00003 3.11161 D7 -3.10519 -0.00000 0.00000 -0.00006 -0.00006 -3.10525 D8 -0.02423 -0.00000 0.00000 -0.00003 -0.00003 -0.02426 D9 -0.01543 0.00000 0.00000 0.00004 0.00004 -0.01539 D10 3.12037 0.00000 0.00000 0.00006 0.00006 3.12044 D11 3.12622 0.00000 0.00000 0.00001 0.00001 3.12623 D12 -0.02116 0.00000 0.00000 0.00003 0.00003 -0.02113 D13 0.03062 -0.00000 0.00000 -0.00004 -0.00004 0.03058 D14 3.11145 0.00000 0.00000 0.00006 0.00006 3.11151 D15 -3.10519 -0.00000 0.00000 -0.00006 -0.00006 -3.10525 D16 -0.02436 0.00000 0.00000 0.00004 0.00004 -0.02432 D17 -0.01529 -0.00000 0.00000 -0.00001 -0.00001 -0.01530 D18 3.12609 0.00000 0.00000 0.00020 0.00020 3.12629 D19 -3.09629 -0.00001 0.00000 -0.00012 -0.00012 -3.09640 D20 0.04510 0.00000 0.00000 0.00009 0.00009 0.04519 D21 -0.01548 0.00000 0.00000 0.00006 0.00006 -0.01542 D22 -3.09662 0.00000 0.00000 0.00003 0.00003 -3.09659 D23 3.12632 -0.00000 0.00000 -0.00015 -0.00015 3.12617 D24 0.04518 -0.00000 0.00000 -0.00018 -0.00018 0.04500 D25 -2.54410 -0.00000 0.00000 -0.00002 -0.00002 -2.54412 D26 0.59744 -0.00000 0.00000 -0.00004 -0.00004 0.59740 D27 0.59728 0.00000 0.00000 0.00019 0.00019 0.59747 D28 -2.54436 0.00000 0.00000 0.00017 0.00017 -2.54419 D29 -2.54465 -0.00001 0.00000 -0.00002 -0.00002 -2.54467 D30 0.59681 0.00000 0.00000 0.00017 0.00017 0.59698 D31 0.59700 -0.00001 0.00000 -0.00001 -0.00001 0.59699 D32 -2.54473 0.00000 0.00000 0.00019 0.00019 -2.54454 D33 0.59713 -0.00001 0.00000 -0.00053 -0.00053 0.59661 D34 -2.54445 -0.00001 0.00000 -0.00060 -0.00060 -2.54504 D35 -2.54451 -0.00001 0.00000 -0.00054 -0.00054 -2.54506 D36 0.59709 -0.00002 0.00000 -0.00061 -0.00061 0.59648 D37 3.12647 -0.00000 0.00000 -0.00005 -0.00005 3.12642 D38 0.04524 0.00000 0.00000 0.00009 0.00009 0.04532 D39 -0.01499 -0.00001 0.00000 -0.00024 -0.00024 -0.01522 D40 -3.09622 -0.00001 0.00000 -0.00010 -0.00010 -3.09633 D41 3.12603 0.00000 0.00000 0.00006 0.00006 3.12610 D42 0.04501 0.00000 0.00000 0.00006 0.00006 0.04507 D43 -0.01570 0.00001 0.00000 0.00026 0.00026 -0.01544 D44 -3.09672 0.00001 0.00000 0.00025 0.00025 -3.09647 D45 0.03042 0.00000 0.00000 0.00007 0.00007 0.03049 D46 -3.10539 0.00000 0.00000 0.00008 0.00008 -3.10531 D47 3.11149 -0.00000 0.00000 -0.00006 -0.00006 3.11142 D48 -0.02432 -0.00000 0.00000 -0.00006 -0.00006 -0.02438 D49 -0.01543 0.00000 0.00000 0.00008 0.00008 -0.01536 D50 3.12628 -0.00000 0.00000 -0.00004 -0.00004 3.12624 D51 3.12037 0.00000 0.00000 0.00007 0.00007 3.12044 D52 -0.02111 -0.00000 0.00000 -0.00004 -0.00004 -0.02115 D53 -0.01524 -0.00000 0.00000 -0.00006 -0.00006 -0.01530 D54 3.12054 -0.00000 0.00000 -0.00005 -0.00005 3.12049 D55 3.12624 0.00000 0.00000 0.00006 0.00006 3.12629 D56 -0.02117 0.00000 0.00000 0.00006 0.00006 -0.02111 D57 0.03069 -0.00000 0.00000 -0.00011 -0.00011 0.03058 D58 3.11154 -0.00000 0.00000 -0.00011 -0.00011 3.11143 D59 -3.10510 -0.00000 0.00000 -0.00012 -0.00012 -3.10522 D60 -0.02425 -0.00000 0.00000 -0.00011 -0.00011 -0.02436 D61 3.12607 0.00000 0.00000 0.00021 0.00021 3.12628 D62 0.04508 -0.00000 0.00000 0.00006 0.00006 0.04514 D63 -0.01554 0.00001 0.00000 0.00028 0.00028 -0.01526 D64 -3.09653 0.00000 0.00000 0.00013 0.00013 -3.09639 D65 3.12641 -0.00000 0.00000 -0.00015 -0.00015 3.12626 D66 0.04517 -0.00000 0.00000 -0.00005 -0.00005 0.04513 D67 -0.01517 -0.00001 0.00000 -0.00022 -0.00022 -0.01539 D68 -3.09641 -0.00000 0.00000 -0.00012 -0.00012 -3.09652 D69 0.03068 -0.00000 0.00000 -0.00017 -0.00017 0.03051 D70 -3.10519 -0.00000 0.00000 -0.00013 -0.00013 -3.10532 D71 3.11149 0.00000 0.00000 -0.00002 -0.00002 3.11147 D72 -0.02438 0.00000 0.00000 0.00002 0.00002 -0.02435 D73 -0.01535 -0.00000 0.00000 -0.00001 -0.00001 -0.01536 D74 3.12617 0.00000 0.00000 0.00009 0.00009 3.12625 D75 3.12051 -0.00000 0.00000 -0.00005 -0.00005 3.12046 D76 -0.02116 0.00000 0.00000 0.00004 0.00004 -0.02112 D77 -0.01535 0.00000 0.00000 0.00006 0.00006 -0.01528 D78 3.12047 0.00000 0.00000 0.00000 0.00000 3.12047 D79 3.12632 -0.00000 0.00000 -0.00003 -0.00003 3.12629 D80 -0.02105 -0.00000 0.00000 -0.00009 -0.00009 -0.02114 D81 0.03049 0.00000 0.00000 0.00005 0.00005 0.03054 D82 3.11155 0.00000 0.00000 -0.00005 -0.00005 3.11150 D83 -3.10534 0.00000 0.00000 0.00011 0.00011 -3.10522 D84 -0.02427 0.00000 0.00000 0.00001 0.00001 -0.02426 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002053 0.001800 NO RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-3.497433D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3824 -DE/DX = 0.0 ! ! R3 R(1,34) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3948 -DE/DX = 0.0 ! ! R5 R(2,33) 1.0832 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3824 -DE/DX = 0.0 ! ! R7 R(3,32) 1.0825 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4149 -DE/DX = 0.0 ! ! R9 R(4,31) 1.0817 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4149 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4456 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0817 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4456 -DE/DX = 0.0 ! ! R14 R(8,20) 1.4455 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4149 -DE/DX = 0.0 ! ! R16 R(9,14) 1.4149 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3824 -DE/DX = 0.0 ! ! R18 R(10,19) 1.0817 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3949 -DE/DX = 0.0 ! ! R20 R(11,18) 1.0825 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3948 -DE/DX = 0.0 ! ! R22 R(12,17) 1.0832 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3824 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0825 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0817 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4149 -DE/DX = 0.0 ! ! R27 R(20,25) 1.4149 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3824 -DE/DX = 0.0 ! ! R29 R(21,30) 1.0817 -DE/DX = 0.0 ! ! R30 R(22,23) 1.3948 -DE/DX = 0.0 ! ! R31 R(22,29) 1.0825 -DE/DX = 0.0 ! ! R32 R(23,24) 1.3949 -DE/DX = 0.0 ! ! R33 R(23,28) 1.0832 -DE/DX = 0.0 ! ! R34 R(24,25) 1.3824 -DE/DX = 0.0 ! ! R35 R(24,27) 1.0825 -DE/DX = 0.0 ! ! R36 R(25,26) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0158 -DE/DX = 0.0 ! ! A2 A(2,1,34) 120.0774 -DE/DX = 0.0 ! ! A3 A(6,1,34) 119.906 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4114 -DE/DX = 0.0 ! ! A5 A(1,2,33) 119.7945 -DE/DX = 0.0 ! ! A6 A(3,2,33) 119.7941 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0181 -DE/DX = 0.0 ! ! A8 A(2,3,32) 120.0749 -DE/DX = 0.0 ! ! A9 A(4,3,32) 119.9062 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5012 -DE/DX = 0.0 ! ! A11 A(3,4,31) 119.8475 -DE/DX = 0.0 ! ! A12 A(5,4,31) 119.5607 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.5153 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.7413 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.7434 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5033 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.8447 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.5616 -DE/DX = 0.0 ! ! A19 A(5,8,9) 119.9956 -DE/DX = 0.0 ! ! A20 A(5,8,20) 120.0006 -DE/DX = 0.0 ! ! A21 A(9,8,20) 120.0038 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.747 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.7367 -DE/DX = 0.0 ! ! A24 A(10,9,14) 118.5162 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.5023 -DE/DX = 0.0 ! ! A26 A(9,10,19) 119.56 -DE/DX = 0.0 ! ! A27 A(11,10,19) 119.8472 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.0156 -DE/DX = 0.0 ! ! A29 A(10,11,18) 119.9072 -DE/DX = 0.0 ! ! A30 A(12,11,18) 120.0764 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.4131 -DE/DX = 0.0 ! ! A32 A(11,12,17) 119.7934 -DE/DX = 0.0 ! ! A33 A(13,12,17) 119.7934 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.0165 -DE/DX = 0.0 ! ! A35 A(12,13,16) 120.0759 -DE/DX = 0.0 ! ! A36 A(14,13,16) 119.9067 -DE/DX = 0.0 ! ! A37 A(9,14,13) 120.5016 -DE/DX = 0.0 ! ! A38 A(9,14,15) 119.5605 -DE/DX = 0.0 ! ! A39 A(13,14,15) 119.8471 -DE/DX = 0.0 ! ! A40 A(8,20,21) 120.7431 -DE/DX = 0.0 ! ! A41 A(8,20,25) 120.7437 -DE/DX = 0.0 ! ! A42 A(21,20,25) 118.5132 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.5036 -DE/DX = 0.0 ! ! A44 A(20,21,30) 119.5633 -DE/DX = 0.0 ! ! A45 A(22,21,30) 119.8426 -DE/DX = 0.0 ! ! A46 A(21,22,23) 120.0169 -DE/DX = 0.0 ! ! A47 A(21,22,29) 119.9059 -DE/DX = 0.0 ! ! A48 A(23,22,29) 120.0765 -DE/DX = 0.0 ! ! A49 A(22,23,24) 120.4117 -DE/DX = 0.0 ! ! A50 A(22,23,28) 119.794 -DE/DX = 0.0 ! ! A51 A(24,23,28) 119.7943 -DE/DX = 0.0 ! ! A52 A(23,24,25) 120.017 -DE/DX = 0.0 ! ! A53 A(23,24,27) 120.0755 -DE/DX = 0.0 ! ! A54 A(25,24,27) 119.9067 -DE/DX = 0.0 ! ! A55 A(20,25,24) 120.503 -DE/DX = 0.0 ! ! A56 A(20,25,26) 119.5623 -DE/DX = 0.0 ! ! A57 A(24,25,26) 119.8442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8782 -DE/DX = 0.0 ! ! D2 D(6,1,2,33) 179.1203 -DE/DX = 0.0 ! ! D3 D(34,1,2,3) 178.7933 -DE/DX = 0.0 ! ! D4 D(34,1,2,33) -1.2082 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.7541 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 178.2821 -DE/DX = 0.0 ! ! D7 D(34,1,6,5) -177.918 -DE/DX = 0.0 ! ! D8 D(34,1,6,7) -1.39 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8816 -DE/DX = 0.0 ! ! D10 D(1,2,3,32) 178.7878 -DE/DX = 0.0 ! ! D11 D(33,2,3,4) 179.1199 -DE/DX = 0.0 ! ! D12 D(33,2,3,32) -1.2107 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.7522 -DE/DX = 0.0 ! ! D14 D(2,3,4,31) 178.2764 -DE/DX = 0.0 ! ! D15 D(32,3,4,5) -177.9177 -DE/DX = 0.0 ! ! D16 D(32,3,4,31) -1.3935 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.8767 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.1235 -DE/DX = 0.0 ! ! D19 D(31,4,5,6) -177.4108 -DE/DX = 0.0 ! ! D20 D(31,4,5,8) 2.5894 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.8838 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -177.4215 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.1161 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 2.5784 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -145.7676 -DE/DX = 0.0 ! ! D26 D(4,5,8,20) 34.2284 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 34.2325 -DE/DX = 0.0 ! ! D28 D(6,5,8,20) -145.7715 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) -145.7988 -DE/DX = 0.0 ! ! D30 D(5,8,9,14) 34.2043 -DE/DX = 0.0 ! ! D31 D(20,8,9,10) 34.2052 -DE/DX = 0.0 ! ! D32 D(20,8,9,14) -145.7916 -DE/DX = 0.0 ! ! D33 D(5,8,20,21) 34.1831 -DE/DX = 0.0 ! ! D34 D(5,8,20,25) -145.8202 -DE/DX = 0.0 ! ! D35 D(9,8,20,21) -145.821 -DE/DX = 0.0 ! ! D36 D(9,8,20,25) 34.1757 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 179.131 -DE/DX = 0.0 ! ! D38 D(8,9,10,19) 2.5967 -DE/DX = 0.0 ! ! D39 D(14,9,10,11) -0.8721 -DE/DX = 0.0 ! ! D40 D(14,9,10,19) -177.4064 -DE/DX = 0.0 ! ! D41 D(8,9,14,13) 179.1122 -DE/DX = 0.0 ! ! D42 D(8,9,14,15) 2.5823 -DE/DX = 0.0 ! ! D43 D(10,9,14,13) -0.8847 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) -177.4146 -DE/DX = 0.0 ! ! D45 D(9,10,11,12) 1.7472 -DE/DX = 0.0 ! ! D46 D(9,10,11,18) -177.9211 -DE/DX = 0.0 ! ! D47 D(19,10,11,12) 178.2715 -DE/DX = 0.0 ! ! D48 D(19,10,11,18) -1.3968 -DE/DX = 0.0 ! ! D49 D(10,11,12,13) -0.8798 -DE/DX = 0.0 ! ! D50 D(10,11,12,17) 179.1203 -DE/DX = 0.0 ! ! D51 D(18,11,12,13) 178.7879 -DE/DX = 0.0 ! ! D52 D(18,11,12,17) -1.212 -DE/DX = 0.0 ! ! D53 D(11,12,13,14) -0.8764 -DE/DX = 0.0 ! ! D54 D(11,12,13,16) 178.7908 -DE/DX = 0.0 ! ! D55 D(17,12,13,14) 179.1235 -DE/DX = 0.0 ! ! D56 D(17,12,13,16) -1.2093 -DE/DX = 0.0 ! ! D57 D(12,13,14,9) 1.7519 -DE/DX = 0.0 ! ! D58 D(12,13,14,15) 178.2719 -DE/DX = 0.0 ! ! D59 D(16,13,14,9) -177.9159 -DE/DX = 0.0 ! ! D60 D(16,13,14,15) -1.3959 -DE/DX = 0.0 ! ! D61 D(8,20,21,22) 179.1226 -DE/DX = 0.0 ! ! D62 D(8,20,21,30) 2.5866 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -0.8742 -DE/DX = 0.0 ! ! D64 D(25,20,21,30) -177.4102 -DE/DX = 0.0 ! ! D65 D(8,20,25,24) 179.1213 -DE/DX = 0.0 ! ! D66 D(8,20,25,26) 2.5856 -DE/DX = 0.0 ! ! D67 D(21,20,25,24) -0.8819 -DE/DX = 0.0 ! ! D68 D(21,20,25,26) -177.4177 -DE/DX = 0.0 ! ! D69 D(20,21,22,23) 1.748 -DE/DX = 0.0 ! ! D70 D(20,21,22,29) -177.9218 -DE/DX = 0.0 ! ! D71 D(30,21,22,23) 178.2744 -DE/DX = 0.0 ! ! D72 D(30,21,22,29) -1.3954 -DE/DX = 0.0 ! ! D73 D(21,22,23,24) -0.8799 -DE/DX = 0.0 ! ! D74 D(21,22,23,28) 179.121 -DE/DX = 0.0 ! ! D75 D(29,22,23,24) 178.7892 -DE/DX = 0.0 ! ! D76 D(29,22,23,28) -1.2098 -DE/DX = 0.0 ! ! D77 D(22,23,24,25) -0.8755 -DE/DX = 0.0 ! ! D78 D(22,23,24,27) 178.7898 -DE/DX = 0.0 ! ! D79 D(28,23,24,25) 179.1235 -DE/DX = 0.0 ! ! D80 D(28,23,24,27) -1.2112 -DE/DX = 0.0 ! ! D81 D(23,24,25,20) 1.7497 -DE/DX = 0.0 ! ! D82 D(23,24,25,26) 178.2757 -DE/DX = 0.0 ! ! D83 D(27,24,25,20) -177.9162 -DE/DX = 0.0 ! ! D84 D(27,24,25,26) -1.3902 -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 0.470794D-03 0.119664D-02 0.399156D-02 x 0.239858D-03 0.609659D-03 0.203360D-02 y 0.749786D-04 0.190577D-03 0.635695D-03 z -0.398112D-03 -0.101190D-02 -0.337534D-02 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 0.248166D+03 0.367744D+02 0.409171D+02 aniso 0.167349D+03 0.247985D+02 0.275921D+02 xx 0.303780D+03 0.450155D+02 0.500865D+02 yx -0.531263D+01 -0.787250D+00 -0.875934D+00 yy 0.137142D+03 0.203224D+02 0.226117D+02 zx -0.245473D+00 -0.363754D-01 -0.404731D-01 zy -0.788776D+01 -0.116885D+01 -0.130052D+01 zz 0.303576D+03 0.449854D+02 0.500530D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.46208212 1.19797459 0.02076320 6 1.52553488 -0.37152620 -1.81052771 6 3.80048522 -1.61770199 -1.34201080 6 5.03364625 -1.27444921 0.93517925 6 3.97160393 0.28144624 2.83251328 6 1.64520959 1.49971016 2.33016501 1 0.84388817 2.75875643 3.72687338 6 5.23502639 0.61844331 5.23089712 6 3.76929265 0.91942578 7.51623894 6 4.62990531 2.49968617 9.49388550 6 3.20443708 2.80709165 11.66124739 6 0.93176242 1.50148754 11.94098848 6 0.06435377 -0.09213390 10.02895228 6 1.44164265 -0.35946149 7.82542016 1 0.79142893 -1.63677419 6.36810106 1 -1.68226000 -1.12887721 10.27215850 1 -0.16648670 1.72672883 13.65368826 1 3.84952939 4.06981088 13.13570738 1 6.36481411 3.55475733 9.25932402 6 7.96411357 0.65430013 5.34370399 6 9.40126043 1.69611530 3.34414314 6 12.00942682 1.75684777 3.47725703 6 13.24770974 0.72416285 5.56247864 6 11.86898117 -0.34320324 7.53926733 6 9.25803147 -0.35169781 7.45622455 1 8.19504726 -1.22756126 8.96653054 1 12.84135609 -1.17488515 9.13533275 1 15.29278418 0.75115215 5.64714229 1 13.08809637 2.61565544 1.96610949 1 8.44409881 2.54531306 1.75015229 1 6.77003555 -2.28416643 1.31397068 1 4.59772289 -2.86241891 -2.75612760 1 0.57872479 -0.62426629 -3.60771736 1 -1.28479841 2.18909670 -0.36747270 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.470794D-03 0.119664D-02 0.399156D-02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.470794D-03 0.119664D-02 0.399156D-02 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 0.248166D+03 0.367744D+02 0.409171D+02 aniso 0.167349D+03 0.247985D+02 0.275921D+02 xx 0.303945D+03 0.450400D+02 0.501137D+02 yx 0.124055D+01 0.183831D+00 0.204539D+00 yy 0.139672D+03 0.206973D+02 0.230288D+02 zx -0.172293D+00 -0.255312D-01 -0.284073D-01 zy 0.224295D+02 0.332371D+01 0.369813D+01 zz 0.300882D+03 0.445861D+02 0.496087D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C19H15(1+)\KDEGLOPPER\2 6-Mar-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C19H15(+1) trityl cation\\1,1\C,0.2436016454,-0.634 2289656,0.0143262727\C,0.1969761984,0.0058255461,1.2527784974\C,1.3288 418001,0.6427707942,1.7614830378\C,2.5115501817,0.6268509894,1.0460174 918\C,2.5763059499,-0.0005697448,-0.2204609589\C,1.4112755757,-0.62460 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BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 9 hours 23 minutes 40.3 seconds. Elapsed time: 0 days 0 hours 35 minutes 23.7 seconds. File lengths (MBytes): RWF= 1026 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 26 18:58:43 2026.